18 # ORCA AIMD Position Step 0, t=0.00 fs, E_Pot=-685.25481980 Hartree, Unit is Angstrom C 0.6103612827 3.6417475963 0.0000000000 C -0.6103612827 3.6417475963 -0.0000000000 C -1.8733064384 3.1820731443 0.0000000000 C -2.8084341726 2.3974078107 0.0000000000 C -3.4804332556 1.2334712655 0.0000000000 C -3.6924094965 0.0312942201 -0.0000000000 C -3.4590266655 -1.2922855858 0.0000000000 C -2.8486653828 -2.3494623405 0.0000000000 C -1.8191030681 -3.2133677044 0.0000000000 C -0.6719990830 -3.6308794063 -0.0000000000 C 0.6719990830 -3.6308794063 0.0000000000 C 1.8191030681 -3.2133677044 0.0000000000 C 2.8486653828 -2.3494623405 0.0000000000 C 3.4590266655 -1.2922855858 -0.0000000000 C 3.6924094965 0.0312942201 0.0000000000 C 3.4804332556 1.2334712655 0.0000000000 C 2.8084341726 2.3974078107 0.0000000000 C 1.8733064384 3.1820731443 -0.0000000000 18 # ORCA AIMD Position Step 1, t=1.00 fs, E_Pot=-685.25372594 Hartree, Unit is Angstrom C 0.6145909697 3.6422887929 0.0026520328 C -0.6126709948 3.6540459485 0.0118672984 C -1.8681905154 3.1826699145 0.0004108816 C -2.8017189266 2.3911760972 0.0049522326 C -3.4869464493 1.2387940990 -0.0030469773 C -3.6984454486 0.0368644538 -0.0023811202 C -3.4575215922 -1.2952649303 -0.0022814354 C -2.8448566772 -2.3522227026 -0.0007923523 C -1.8266960794 -3.2102856028 -0.0000069397 C -0.6709956320 -3.6405952366 -0.0025380628 C 0.6740336016 -3.6320636454 -0.0052995225 C 1.8194964553 -3.2165988196 0.0015332492 C 2.8549335284 -2.3517501732 0.0009965366 C 3.4510372200 -1.2922107662 -0.0028381511 C 3.6917419793 0.0309791594 0.0047584175 C 3.4827523828 1.2307393143 -0.0006502080 C 2.8087822997 2.3965194234 0.0006247101 C 1.8706738788 3.1869126736 -0.0079605896 18 # ORCA AIMD Position Step 2, t=2.00 fs, E_Pot=-685.25159836 Hartree, Unit is Angstrom C 0.6178016088 3.6430621702 0.0053108734 C -0.6141616171 3.6663707457 0.0236812379 C -1.8635731095 3.1829223098 0.0008807545 C -2.7945953400 2.3854842728 0.0098649090 C -3.4936124416 1.2437227300 -0.0060578187 C -3.7044229658 0.0423188762 -0.0047876237 C -3.4559970688 -1.2981794875 -0.0045512198 C -2.8416486734 -2.3543454626 -0.0015886929 C -1.8327536476 -3.2080418081 -0.0000158787 C -0.6711087876 -3.6499436069 -0.0050887448 C 0.6761763873 -3.6332724370 -0.0105802596 C 1.8198472299 -3.2198498926 0.0030531860 C 2.8611398411 -2.3541691330 0.0019820746 C 3.4431562996 -1.2921652168 -0.0056371443 C 3.6911180572 0.0307669448 0.0094681197 C 3.4850366457 1.2280493750 -0.0012624679 C 2.8086945242 2.3960764635 0.0012080246 C 1.8688975684 3.1911957314 -0.0158796260 18 # ORCA AIMD Position Step 3, t=3.00 fs, E_Pot=-685.24951527 Hartree, Unit is Angstrom C 0.6195016913 3.6441638606 0.0079914766 C -0.6144739927 3.6787098602 0.0354269236 C -1.8595860405 3.1827346907 0.0014502804 C -2.7869728243 2.3805312392 0.0147266329 C -3.5003917078 1.2482476079 -0.0090340620 C -3.7102956473 0.0472182166 -0.0072202238 C -3.4545478780 -1.3006548474 -0.0068223380 C -2.8393560314 -2.3555783055 -0.0023832902 C -1.8363520443 -3.2071443198 -0.0000418813 C -0.6728372074 -3.6586819236 -0.0076553827 C 0.6781677105 -3.6345782426 -0.0158344693 C 1.8204514180 -3.2229874093 0.0045430508 C 2.8669528523 -2.3571012437 0.0029614336 C 3.4355843625 -1.2918313088 -0.0083808251 C 3.6905500263 0.0304080879 0.0141200384 C 3.4871841445 1.2257369518 -0.0018328979 C 2.8080175390 2.3961709468 0.0017223923 C 1.8683875914 3.1946465428 -0.0237336437 18 # ORCA AIMD Position Step 4, t=4.00 fs, E_Pot=-685.24842993 Hartree, Unit is Angstrom C 0.6194330227 3.6456726169 0.0107126434 C -0.6134460538 3.6910282982 0.0470895295 C -1.8562456603 3.1820849481 0.0021689510 C -2.7788262785 2.3764140827 0.0195222474 C -3.5072519360 1.2523504112 -0.0119775634 C -3.7160273295 0.0512385354 -0.0096812306 C -3.4532741606 -1.3023619142 -0.0091057883 C -2.8381712688 -2.3557679236 -0.0031756241 C -1.8369418507 -3.2079237148 -0.0001001180 C -0.6763797332 -3.6666670407 -0.0102415429 C 0.6797742735 -3.6360395342 -0.0210558158 C 1.8215082577 -3.2259226478 0.0059875560 C 2.8721318090 -2.3608306969 0.0039363506 C 3.4284689895 -1.2909961043 -0.0110506723 C 3.6900433530 0.0297356400 0.0187025533 C 3.4890993716 1.2240766030 -0.0023537340 C 2.8067043972 2.3968109355 0.0021339474 C 1.8693688061 3.1971163714 -0.0314981253 18 # ORCA AIMD Position Step 5, t=5.00 fs, E_Pot=-685.24852618 Hartree, Unit is Angstrom C 0.6176112662 3.6476259040 0.0134840837 C -0.6111346204 3.7032584047 0.0586364400 C -1.8534543899 3.1810359177 0.0030852420 C -2.7702255853 2.3731364538 0.0242287805 C -3.5141507356 1.2559821757 -0.0148791793 C -3.7215780506 0.0542008159 -0.0121742037 C -3.4522679301 -1.3030413365 -0.0114070617 C -2.8381374493 -2.3548995941 -0.0039635898 C -1.8344122241 -3.2104782385 -0.0002032459 C -0.6816078657 -3.6738497090 -0.0128509993 C 0.6808205688 -3.6376895193 -0.0262286753 C 1.8230771488 -3.2286295135 0.0073693542 C 2.8765536840 -2.3654748258 0.0049052197 C 3.4218906435 -1.2896107068 -0.0136234751 C 3.6895937391 0.0287098080 0.0231945597 C 3.4907101165 1.2232407069 -0.0028120453 C 2.8048148160 2.3979144517 0.0024102097 C 1.8718430642 3.1985950246 -0.0391379403 18 # ORCA AIMD Position Step 6, t=6.00 fs, E_Pot=-685.24910074 Hartree, Unit is Angstrom C 0.6143499692 3.6500092813 0.0163000729 C -0.6078151188 3.7152948938 0.0700172827 C -1.8510149509 3.1797343402 0.0042491566 C -2.7613466593 2.3706065000 0.0288143593 C -3.5210234539 1.2590683129 -0.0177240362 C -3.7269024614 0.0560770949 -0.0146977698 C -3.4516034338 -1.3025244876 -0.0137276468 C -2.8391352374 -2.3531052473 -0.0047444518 C -1.8291321600 -3.2146385558 -0.0003608677 C -0.6880565792 -3.6802850838 -0.0154852564 C 0.6812166179 -3.6395327418 -0.0313260571 C 1.8250616302 -3.2311505919 0.0086661021 C 2.8802184474 -2.3709577255 0.0058633265 C 3.4158570826 -1.2878055851 -0.0160716027 C 3.6891860367 0.0274304217 0.0275671950 C 3.4919750166 1.2232802820 -0.0031929048 C 2.8025126823 2.3993136710 0.0025235771 C 1.8755712479 3.1992158935 -0.0466049976 18 # ORCA AIMD Position Step 7, t=7.00 fs, E_Pot=-685.24905110 Hartree, Unit is Angstrom C 0.6102252562 3.6527618299 0.0191384454 C -0.6039523675 3.7270181640 0.0811795592 C -1.8486500861 3.1783923927 0.0057110093 C -2.7524513112 2.3686414125 0.0332438988 C -3.5277893639 1.2615280416 -0.0204921375 C -3.7319590048 0.0569786120 -0.0172501713 C -3.4513265523 -1.3007420560 -0.0160666220 C -2.8409096225 -2.3506336643 -0.0055154709 C -1.8219228583 -3.2199853757 -0.0005767754 C -0.6949544147 -3.6861446195 -0.0181497611 C 0.6809673551 -3.6415471722 -0.0363155600 C 1.8272282874 -3.2335908071 0.0098519932 C 2.8832348053 -2.3770371269 0.0068051589 C 3.4103091693 -1.2858627040 -0.0183658129 C 3.6887954933 0.0261156668 0.0317887128 C 3.4928819988 1.2241276374 -0.0034797865 C 2.8000496433 2.4007701348 0.0024531409 C 1.8801094395 3.1992401162 -0.0538485204 18 # ORCA AIMD Position Step 8, t=8.00 fs, E_Pot=-685.24764491 Hartree, Unit is Angstrom C 0.6059833356 3.6557915439 0.0219632366 C -0.6001275187 3.7383287532 0.0920905438 C -1.8460471848 3.1772610823 0.0075221123 C -2.7438437485 2.3669837252 0.0374862620 C -3.5343545458 1.2632979964 -0.0231660178 C -3.7367225202 0.0571174895 -0.0198310306 C -3.4514496949 -1.2977284709 -0.0184247716 C -2.8431298680 -2.3477880518 -0.0062742887 C -1.8139377731 -3.2259196166 -0.0008498654 C -0.7013131923 -3.6917063913 -0.0208577594 C 0.6801605529 -3.6436938114 -0.0411669084 C 1.8292565641 -3.2360959817 0.0109001811 C 2.8857814318 -2.3833718413 0.0077223153 C 3.4051398457 -1.2841475244 -0.0204788525 C 3.6883857086 0.0250503080 0.0358312005 C 3.4934485185 1.2256216086 -0.0036533997 C 2.7977342267 2.4020062960 0.0021850022 C 1.8848842516 3.1990163085 -0.0608258362 18 # ORCA AIMD Position Step 9, t=9.00 fs, E_Pot=-685.24508872 Hartree, Unit is Angstrom C 0.6024083899 3.6590015216 0.0247327340 C -0.5969370436 3.7491579774 0.1027444391 C -1.8429084574 3.1765793130 0.0097344739 C -2.7358222205 2.3653514457 0.0415201193 C -3.5406230435 1.2643547964 -0.0257298685 C -3.7411874470 0.0567593129 -0.0224454283 C -3.4519470948 -1.2936113789 -0.0208070626 C -2.8454599657 -2.3448575223 -0.0070199110 C -1.8064633130 -3.2317696451 -0.0011734312 C -0.7060807672 -3.6973134435 -0.0236333819 C 0.6789401452 -3.6459300543 -0.0458575994 C 1.8308053696 -3.2388275228 0.0117828661 C 2.8880570595 -2.3896035777 0.0086074857 C 3.4002256872 -1.2830226085 -0.0223886366 C 3.6879157190 0.0245175534 0.0396760756 C 3.4937110383 1.2275499277 -0.0036962017 C 2.7958742223 2.4027502811 0.0017146749 C 1.8892986941 3.1989212237 -0.0675123719 18 # ORCA AIMD Position Step 10, t=10.00 fs, E_Pot=-685.24243261 Hartree, Unit is Angstrom C 0.6001811053 3.6623105280 0.0274076965 C -0.5948763449 3.7594758753 0.1131623072 C -1.8390084598 3.1765280923 0.0124031517 C -2.7286287256 2.3634888404 0.0453325426 C -3.5464972384 1.2647219608 -0.0281715508 C -3.7453701733 0.0561765927 -0.0251049055 C -3.4527559680 -1.2885989999 -0.0232227703 C -2.8476200581 -2.3420540504 -0.0077534970 C -1.8006807237 -3.2369163235 -0.0015387558 C -0.7083347035 -3.7033030655 -0.0265089109 C 0.6774776396 -3.6482208848 -0.0503754451 C 1.8315743996 -3.2419336448 0.0124736011 C 2.8902301761 -2.3954310184 0.0094550276 C 3.3954595643 -1.2827716981 -0.0240757646 C 3.6873389983 0.0247391264 0.0433112557 C 3.4937159855 1.2296900937 -0.0035900573 C 2.7947214983 2.4027886363 0.0010394666 C 1.8928350794 3.1992908696 -0.0739005850 18 # ORCA AIMD Position Step 11, t=11.00 fs, E_Pot=-685.24079696 Hartree, Unit is Angstrom C 0.5997648592 3.6656651661 0.0299590371 C -0.5942336868 3.7692765204 0.1233726676 C -1.8342451986 3.1771930650 0.0155867977 C -2.7224215188 2.3612081261 0.0489102794 C -3.5518684138 1.2644798545 -0.0304806191 C -3.7493028492 0.0556105443 -0.0278237567 C -3.4537811806 -1.2829675154 -0.0256820899 C -2.8494102152 -2.3394925704 -0.0084781723 C -1.7974425256 -3.2408955330 -0.0019404258 C -0.7074906474 -3.7099133222 -0.0295166917 C 0.6759482256 -3.6505481603 -0.0547147919 C 1.8313568852 -3.2455206996 0.0129476844 C 2.8923980079 -2.4006554487 0.0102601559 C 3.3907780999 -1.2835444650 -0.0255204117 C 3.6866055179 0.0258265577 0.0467268056 C 3.4935134203 1.2318422200 -0.0033190042 C 2.7944205456 2.4020148233 0.0001520677 C 1.8951250802 3.2003631163 -0.0799849428 18 # ORCA AIMD Position Step 12, t=12.00 fs, E_Pot=-685.24048991 Hartree, Unit is Angstrom C 0.6013253200 3.6690439877 0.0323699545 C -0.5950169875 3.7785459568 0.1333762086 C -1.8286815973 3.1785362182 0.0193369491 C -2.7172673350 2.3584264318 0.0522320408 C -3.5566054501 1.2637644262 -0.0326433585 C -3.7530207515 0.0552522508 -0.0306107197 C -3.4548990293 -1.2770585004 -0.0281899022 C -2.8507150264 -2.3371916281 -0.0091975669 C -1.7970979912 -3.2434735338 -0.0023811456 C -0.7034850721 -3.7171913627 -0.0326741984 C 0.6745189334 -3.6529099369 -0.0588662243 C 1.8300771472 -3.2496277840 0.0131820565 C 2.8945593286 -2.4051963338 0.0110183999 C 3.3861876772 -1.2853264268 -0.0266971814 C 3.6856648849 0.0277520061 0.0499048441 C 3.4931520984 1.2338439636 -0.0028710261 C 2.7949667505 2.4004698343 -0.0009620474 C 1.8960012626 3.2022308381 -0.0857419108 18 # ORCA AIMD Position Step 13, t=13.00 fs, E_Pot=-685.24074722 Hartree, Unit is Angstrom C 0.6046907772 3.6724568504 0.0346396181 C -0.5969319014 3.7872436812 0.1431242621 C -1.8225591644 3.1803852721 0.0236868425 C -2.7131336326 2.3551857086 0.0552640011 C -3.5605543122 1.2627693978 -0.0346393952 C -3.7565548505 0.0552218754 -0.0334639885 C -3.4559707407 -1.2712562748 -0.0307409952 C -2.8514953011 -2.3350945566 -0.0099147742 C -1.7994129459 -3.2446809294 -0.0028748197 C -0.6968620095 -3.7249481560 -0.0359728007 C 0.6733333110 -3.6553203776 -0.0628112713 C 1.8278228571 -3.2542066615 0.0131589784 C 2.8966078060 -2.4090911933 0.0117242552 C 3.3817697953 -1.2879313600 -0.0275747626 C 3.6844711199 0.0303307199 0.0528145419 C 3.4926769513 1.2355827861 -0.0022403686 C 2.7961925661 2.3983572810 -0.0023241652 C 1.8955212184 3.2048205050 -0.0911201446 18 # ORCA AIMD Position Step 14, t=14.00 fs, E_Pot=-685.24036332 Hartree, Unit is Angstrom C 0.6093939102 3.6759498700 0.0367908066 C -0.5994335359 3.7953248907 0.1525427621 C -1.8162565457 3.1824579148 0.0286532180 C -2.7098830602 2.3516402727 0.0579726153 C -3.5635650586 1.2617261555 -0.0364494894 C -3.7599370066 0.0555574782 -0.0363762096 C -3.4568626328 -1.2659309719 -0.0333256006 C -2.8517772355 -2.3330902574 -0.0106335802 C -1.8036471506 -3.2447879481 -0.0034483606 C -0.6886746799 -3.7328102520 -0.0393831656 C 0.6724886991 -3.6578155699 -0.0665346183 C 1.8248423314 -3.2591337310 0.0128696924 C 2.8983576612 -2.4124876685 0.0123737185 C 3.3776558228 -1.2910386872 -0.0281222408 C 3.6829856410 0.0332482401 0.0554237088 C 3.4921251071 1.2370107047 -0.0014290756 C 2.7977906310 2.3960150116 -0.0039631370 C 1.8939541342 3.2079093440 -0.0960565408 18 # ORCA AIMD Position Step 15, t=15.00 fs, E_Pot=-685.23864720 Hartree, Unit is Angstrom C 0.6147950469 3.6796031095 0.0388706822 C -0.6018502489 3.8027664524 0.1615684330 C -1.8102059499 3.1844140967 0.0342504517 C -2.7073049886 2.3480039567 0.0603356590 C -3.5655046698 1.2608818110 -0.0380602654 C -3.7632036314 0.0562264344 -0.0393452833 C -3.4574672555 -1.2613790862 -0.0359383934 C -2.8516196795 -2.3310531525 -0.0113601982 C -1.8087939902 -3.2442032065 -0.0041395345 C -0.6802334533 -3.7403301299 -0.0428697703 C 0.6720280263 -3.6604576458 -0.0700367212 C 1.8215101001 -3.2642374486 0.0123141693 C 2.8995770795 -2.4156136645 0.0129654337 C 3.3739900266 -1.2942587527 -0.0283107389 C 3.6811758596 0.0361071536 0.0577081023 C 3.4915221576 1.2381421199 -0.0004434428 C 2.7993817526 2.3938480138 -0.0059154449 C 1.8917046455 3.2111912453 -0.1004987542 18 # ORCA AIMD Position Step 16, t=16.00 fs, E_Pot=-685.23587849 Hartree, Unit is Angstrom C 0.6202202752 3.6835235286 0.0409449394 C -0.6035201615 3.8095702736 0.1701681389 C -1.8048068172 3.1859211080 0.0405056639 C -2.7051537949 2.3445077156 0.0623474186 C -3.5662693247 1.2604554628 -0.0394666815 C -3.7663947686 0.0571501806 -0.0423802151 C -3.4577148327 -1.2577904825 -0.0385832580 C -2.8510845018 -2.3288706376 -0.0121049521 C -1.8138245859 -3.2433636436 -0.0049914797 C -0.6728363672 -3.7470874487 -0.0464057297 C 0.6719318619 -3.6633352960 -0.0733373713 C 1.8182609809 -3.2693377232 0.0114975712 C 2.9000362287 -2.4187163028 0.0134999243 C 3.3708977571 -1.2972182395 -0.0281137450 C 3.6790102030 0.0384993493 0.0596552685 C 3.4908781253 1.2390386332 0.0007102990 C 2.8005885327 2.3922522351 -0.0082252176 C 1.8892237701 3.2143451240 -0.1044146337 18 # ORCA AIMD Position Step 17, t=17.00 fs, E_Pot=-685.23306773 Hartree, Unit is Angstrom C 0.6250738683 3.6878347725 0.0430885121 C -0.6038893068 3.8157578939 0.1783471380 C -1.8003721959 3.1866947877 0.0474724205 C -2.7031868468 2.3413645705 0.0640178705 C -3.5657779788 1.2606092807 -0.0406715999 C -3.7695506215 0.0582446638 -0.0455034627 C -3.4575737060 -1.2552480585 -0.0412773310 C -2.8502112390 -2.3264638702 -0.0128817228 C -1.8178614472 -3.2426504891 -0.0060488683 C -0.6675826813 -3.7527492222 -0.0499831454 C 0.6721269538 -3.6665597623 -0.0764733577 C 1.8155250377 -3.2742780260 0.0104240355 C 2.8995443928 -2.4219970709 0.0139787489 C 3.3684605704 -1.2996372397 -0.0275034762 C 3.6764513681 0.0400649017 0.0612630507 C 3.4901881922 1.2397812590 0.0020299840 C 2.8010881727 2.3915621536 -0.0109443681 C 1.8869292543 3.2170911487 -0.1077932506 18 # ORCA AIMD Position Step 18, t=18.00 fs, E_Pot=-685.23135156 Hartree, Unit is Angstrom C 0.6288976783 3.6926631715 0.0453748263 C -0.6025661511 3.8213447192 0.1861354945 C -1.7971014324 3.1865258889 0.0552329045 C -2.7011893147 2.3387599323 0.0653665958 C -3.5639672583 1.2614232553 -0.0416817238 C -3.7727017357 0.0594532188 -0.0487477014 C -3.4570441178 -1.2537480613 -0.0440475511 C -2.8489996859 -2.3238020728 -0.0137071719 C -1.8202557661 -3.2423449019 -0.0073568598 C -0.6652891896 -3.7570777111 -0.0536115686 C 0.6724987321 -3.6702546127 -0.0794886012 C 1.8136720495 -3.2789448033 0.0090911936 C 2.8979741166 -2.4255560946 0.0144018318 C 3.3667069318 -1.3013756848 -0.0264463244 C 3.6734526040 0.0405336544 0.0625328302 C 3.4894340183 1.2404404875 0.0035194598 C 2.8006444980 2.3920192500 -0.0141294801 C 1.8851514458 3.2192234062 -0.1106349757 18 # ORCA AIMD Position Step 19, t=19.00 fs, E_Pot=-685.23141414 Hartree, Unit is Angstrom C 0.6313858677 3.6980969641 0.0478537018 C -0.5993606239 3.8262920321 0.1935341565 C -1.7950825796 3.1852988113 0.0638506189 C -2.6989992001 2.3368617417 0.0664113965 C -3.5608034821 1.2628696312 -0.0425003697 C -3.7758439875 0.0607661552 -0.0521336957 C -3.4561547114 -1.2532288660 -0.0469115189 C -2.8474105813 -2.3209231095 -0.0145953361 C -1.8206007666 -3.2426114575 -0.0089516726 C -0.6664653374 -3.7599001039 -0.0572947473 C 0.6729079184 -3.6745220966 -0.0824088851 C 1.8129690001 -3.2832580854 0.0074940896 C 2.8952896886 -2.4293351776 0.0147639439 C 3.3656160781 -1.3024513852 -0.0249080290 C 3.6699729963 0.0397577873 0.0634582133 C 3.4885915528 1.2410453639 0.0051802272 C 2.7991310348 2.3937481866 -0.0178191660 C 1.8841062344 3.2206197429 -0.1129288919 18 # ORCA AIMD Position Step 20, t=20.00 fs, E_Pot=-685.23312276 Hartree, Unit is Angstrom C 0.6324207284 3.7041285958 0.0505239927 C -0.5943584319 3.8304784644 0.2004699759 C -1.7942750423 3.1830295082 0.0732939899 C -2.6965352317 2.3358147918 0.0671657208 C -3.5563313703 1.2647854485 -0.0431254951 C -3.7789138273 0.0622221627 -0.0556426874 C -3.4549684266 -1.2535737722 -0.0498556551 C -2.8453827662 -2.3179515030 -0.0155499254 C -1.8187869666 -3.2434749489 -0.0108417963 C -0.6712128215 -3.7611193205 -0.0610046052 C 0.6732115567 -3.6793905256 -0.0852185338 C 1.8135167332 -3.2871660036 0.0056379915 C 2.8915936860 -2.4330806130 0.0150536372 C 3.3651148534 -1.3030466645 -0.0228739944 C 3.6660088776 0.0377623386 0.0640231042 C 3.4876399782 1.2415619045 0.0069967436 C 2.7965743296 2.3967079479 -0.0219964428 C 1.8838613272 3.2212628081 -0.1146435116 18 # ORCA AIMD Position Step 21, t=21.00 fs, E_Pot=-685.23554049 Hartree, Unit is Angstrom C 0.6321424936 3.7106627410 0.0533365395 C -0.5879511601 3.8337516121 0.2068508344 C -1.7944699751 3.1798913126 0.0834592244 C -2.6938044344 2.3356936733 0.0676486535 C -3.5506888968 1.2668854632 -0.0435585741 C -3.7818078250 0.0639037647 -0.0592300039 C -3.4535761610 -1.2546067761 -0.0528466521 C -2.8428454629 -2.3150746470 -0.0165672098 C -1.8150820941 -3.2447926600 -0.0130074415 C -0.6791166836 -3.7607808917 -0.0647006898 C 0.6732955549 -3.6848111339 -0.0878771067 C 1.8151868704 -3.2906872542 0.0035348974 C 2.8871261233 -2.4363959764 0.0152585906 C 3.3650709574 -1.3034912559 -0.0203556206 C 3.6615884131 0.0347716842 0.0642164290 C 3.4865608472 1.2418967714 0.0089401330 C 2.7931782461 2.4006648768 -0.0265940579 C 1.8842956014 3.2212757689 -0.1157534507 18 # ORCA AIMD Position Step 22, t=22.00 fs, E_Pot=-685.23739953 Hartree, Unit is Angstrom C 0.6309488630 3.7175672174 0.0562157220 C -0.5807625244 3.8359842279 0.2126328496 C -1.7953079530 3.1761813099 0.0942464883 C -2.6908905201 2.3364772990 0.0678888824 C -3.5440599363 1.2688288108 -0.0438112721 C -3.7844173573 0.0659185827 -0.0628539282 C -3.4520741477 -1.2561200228 -0.0558564503 C -2.8397241766 -2.3124863431 -0.0176436993 C -1.8101237670 -3.2462607392 -0.0154128007 C -0.6892913696 -3.7591047691 -0.0683628810 C 0.6731039953 -3.6906920865 -0.0903451875 C 1.8176364247 -3.2939382488 0.0011892746 C 2.8821986680 -2.4388468033 0.0153712747 C 3.3653152904 -1.3041927765 -0.0173777219 C 3.6567432405 0.0311574167 0.0640397088 C 3.4853321025 1.2419188609 0.0109806935 C 2.7892869337 2.4052364820 -0.0315288900 C 1.8851118889 3.2209174527 -0.1162561900 18 # ORCA AIMD Position Step 23, t=23.00 fs, E_Pot=-685.23783086 Hartree, Unit is Angstrom C 0.6294231312 3.7247058174 0.0590740141 C -0.5735527906 3.8370828548 0.2178299869 C -1.7963278052 3.1722764076 0.1055917070 C -2.6879417644 2.3380572294 0.0679188720 C -3.5366300612 1.2702884970 -0.0439024823 C -3.7866412520 0.0683485120 -0.0664867496 C -3.4505503260 -1.2578956148 -0.0588688945 C -2.8359531661 -2.3103471190 -0.0187797912 C -1.8048421161 -3.2474455588 -0.0180131068 C -0.7005036010 -3.7564631855 -0.0720006431 C 0.6726338970 -3.6969243237 -0.0925929047 C 1.8203879476 -3.2971091144 -0.0014056849 C 2.8771197545 -2.4400538252 0.0153898911 C 3.3656846696 -1.3055371489 -0.0139671348 C 3.6514954849 0.0273477122 0.0635036013 C 3.4839198364 1.2414962685 0.0130922977 C 2.7853298063 2.4099510968 -0.0367220073 C 1.8858963028 3.2205382092 -0.1161671101 18 # ORCA AIMD Position Step 24, t=24.00 fs, E_Pot=-685.23691149 Hartree, Unit is Angstrom C 0.6282243856 3.7319575400 0.0618227675 C -0.5671117687 3.8369839906 0.2224991541 C -1.7970346038 3.1685813400 0.1174668742 C -2.6851526409 2.3402618219 0.0677683193 C -3.5285568983 1.2710034832 -0.0438534804 C -3.7883893400 0.0712176478 -0.0701145022 C -3.4490742303 -1.2597322408 -0.0618775577 C -2.8314961040 -2.3087570516 -0.0199806741 C -1.8003328209 -3.2478392678 -0.0207575521 C -0.7113403628 -3.7533319100 -0.0756491874 C 0.6719277772 -3.7033937537 -0.0946001410 C 1.8229215241 -3.3004193848 -0.0042653261 C 2.8721350557 -2.4397592081 0.0153170724 C 3.3660555686 -1.3078089288 -0.0101475535 C 3.6458573041 0.0237459339 0.0626233926 C 3.4822775243 1.2405241541 0.0152507701 C 2.7817544273 2.4143199300 -0.0421063642 C 1.8862047858 3.2205150993 -0.1155094138 18 # ORCA AIMD Position Step 25, t=25.00 fs, E_Pot=-685.23568319 Hartree, Unit is Angstrom C 0.6279624075 3.7392276955 0.0643832500 C -0.5621446194 3.8356505828 0.2267205240 C -1.7969667767 3.1654756452 0.1298685180 C -2.6827346192 2.3428911932 0.0674619902 C -3.5199521122 1.2708211875 -0.0436857144 C -3.7895894292 0.0744613199 -0.0737314231 C -3.4476863646 -1.2614692676 -0.0648830100 C -2.8263738319 -2.3077302162 -0.0212554155 C -1.7976752403 -3.2469447275 -0.0235963556 C -0.7204108924 -3.7502156099 -0.0793569548 C 0.6710501907 -3.7099928262 -0.0963562505 C 1.8247641757 -3.3040736896 -0.0074077419 C 2.8673850524 -2.4378718394 0.0151583644 C 3.3663698059 -1.3111288975 -0.0059383513 C 3.6398329101 0.0206673133 0.0614173328 C 3.4803495926 1.2389407041 0.0174297963 C 2.7789537755 2.4179111590 -0.0476301133 C 1.8856563123 3.2211821486 -0.1143050507 18 # ORCA AIMD Position Step 26, t=26.00 fs, E_Pot=-685.23550459 Hartree, Unit is Angstrom C 0.6290662285 3.7464553768 0.0667005482 C -0.5591629535 3.8330648450 0.2305710361 C -1.7957560303 3.1632681914 0.1427942906 C -2.6808754259 2.3457591442 0.0670209036 C -3.5108870396 1.2697082154 -0.0434175866 C -3.7901837072 0.0779061477 -0.0773363889 C -3.4464029325 -1.2629803421 -0.0678857633 C -2.8206871213 -2.3071816941 -0.0226164322 C -1.7976953524 -3.2443945485 -0.0264878681 C -0.7265814912 -3.7475464417 -0.0831664278 C 0.6700679789 -3.7166210989 -0.0978585229 C 1.8255548922 -3.3082204947 -0.0108459103 C 2.8628794367 -2.4345027076 0.0149214207 C 3.3666464417 -1.3154177859 -0.0013566517 C 3.6334295128 0.0182975804 0.0599042412 C 3.4780709091 1.2367547894 0.0195982914 C 2.7772022093 2.4204089417 -0.0532532793 C 1.8840245464 3.2227563065 -0.1125723681 18 # ORCA AIMD Position Step 27, t=27.00 fs, E_Pot=-685.23701050 Hartree, Unit is Angstrom C 0.6316785033 3.7536051897 0.0687520754 C -0.5583873710 3.8292386073 0.2341012617 C -1.7931957863 3.1621446158 0.1562012297 C -2.6796950973 2.3487314236 0.0664712005 C -3.5014116485 1.2677605457 -0.0430644637 C -3.7901329440 0.0812617729 -0.0809237619 C -3.4452220082 -1.2641676346 -0.0708782444 C -2.8146414458 -2.3069223041 -0.0240760189 C -1.8007137093 -3.2400833832 -0.0294048156 C -0.7292133559 -3.7455789575 -0.0870911348 C 0.6690287043 -3.7231818600 -0.0991089384 C 1.8250956028 -3.3129143703 -0.0145754988 C 2.8584959216 -2.4299817451 0.0146123277 C 3.3669827352 -1.3203779989 0.0035700806 C 3.6266751620 0.0166710388 0.0581100402 C 3.4753751388 1.2340593041 0.0217142069 C 2.7766009957 2.4216621704 -0.0589346320 C 1.8813090862 3.2252811040 -0.1103296545 18 # ORCA AIMD Position Step 28, t=28.00 fs, E_Pot=-685.23951137 Hartree, Unit is Angstrom C 0.6355807879 3.7606620533 0.0705570922 C -0.5596722136 3.8242319125 0.2373250937 C -1.7892821032 3.1621391255 0.1699881194 C -2.6792185792 2.3517473683 0.0658491900 C -3.4915726886 1.2651695950 -0.0426404661 C -3.7894184825 0.0841697934 -0.0844782923 C -3.4441290731 -1.2649624479 -0.0738454135 C -2.8085541335 -2.3066673747 -0.0256425573 C -1.8063985140 -3.2342522117 -0.0323382598 C -0.7283148068 -3.7443254158 -0.0911055896 C 0.6679644402 -3.7295815625 -0.1001145482 C 1.8233689622 -3.3181046731 -0.0185702305 C 2.8539955692 -2.4248377320 0.0142361061 C 3.3675388905 -1.3255247632 0.0087991542 C 3.6196284698 0.0156846199 0.0560708646 C 3.4722073707 1.2310195400 0.0237247549 C 2.7770583202 2.4217101719 -0.0646248524 C 1.8777632604 3.2286056426 -0.1076046162 18 # ORCA AIMD Position Step 29, t=29.00 fs, E_Pot=-685.24163263 Hartree, Unit is Angstrom C 0.6402521169 3.7676398902 0.0721770389 C -0.5625300449 3.8181554084 0.2402296730 C -1.7842397393 3.1631162786 0.1840238443 C -2.6793448515 2.3548352419 0.0652031215 C -3.4813991555 1.2621989378 -0.0421588395 C -3.7880425376 0.0862414697 -0.0879865192 C -3.4431086433 -1.2653112288 -0.0767663174 C -2.8028136426 -2.3060684193 -0.0273239396 C -1.8138022937 -3.2274663777 -0.0353052497 C -0.7245266440 -3.7435560861 -0.0951560411 C 0.6668668868 -3.7357567602 -0.1008926330 C 1.8205422413 -3.3236486910 -0.0227886889 C 2.8490595027 -2.4197136065 0.0137937395 C 3.3685073258 -1.3302757450 0.0142871193 C 3.6123646446 0.0151080610 0.0538292907 C 3.4685188082 1.2278684048 0.0255762215 C 2.7783077238 2.4207698657 -0.0702807362 C 1.8738495386 3.2324090836 -0.1044302891 18 # ORCA AIMD Position Step 30, t=30.00 fs, E_Pot=-685.24234062 Hartree, Unit is Angstrom C 0.6449948433 3.7745728808 0.0737022108 C -0.5662390790 3.8111671263 0.2427925858 C -1.7784738092 3.1647913854 0.1981685918 C -2.6798771539 2.3581110933 0.0645999751 C -3.4708991888 1.2591193080 -0.0416278790 C -3.7860221419 0.0871335148 -0.0914381217 C -3.4421544722 -1.2651615859 -0.0796315164 C -2.7978153160 -2.3047707508 -0.0291271165 C -1.8216075300 -3.2204842790 -0.0383438674 C -0.7189054494 -3.7428855702 -0.0991730328 C 0.6656880332 -3.7416862316 -0.1014669927 C 1.8169244714 -3.3293400092 -0.0271854276 C 2.8433527569 -2.4152413231 0.0132796543 C 3.3700623402 -1.3340819731 0.0199896280 C 3.6049587556 0.0146410841 0.0514333118 C 3.4642676649 1.2248635125 0.0272156194 C 2.7799772101 2.4191633561 -0.0758570787 C 1.8701432007 3.2362843247 -0.1008530711 18 # ORCA AIMD Position Step 31, t=31.00 fs, E_Pot=-685.24170335 Hartree, Unit is Angstrom C 0.6491001677 3.7814979994 0.0752326152 C -0.5699843991 3.8034602858 0.2449930529 C -1.7724960143 3.1667999487 0.2122903716 C -2.6805799086 2.3617298540 0.0641173266 C -3.4600727617 1.2561489422 -0.0410505097 C -3.7833674510 0.0866132679 -0.0948283122 C -3.4412772932 -1.2644523968 -0.0824402961 C -2.7939036894 -2.3024783680 -0.0310602138 C -1.8284402375 -3.2140853991 -0.0414997197 C -0.7126313844 -3.7418861034 -0.1030913999 C 0.6643453955 -3.7473869043 -0.1018686608 C 1.8129028056 -3.3349523337 -0.0317177862 C 2.8366004921 -2.4119087014 0.0126869480 C 3.3723108277 -1.3365586590 0.0258700735 C 3.5974793912 0.0139805760 0.0489301963 C 3.4594201156 1.2222516842 0.0285944556 C 2.7816620102 2.4172468391 -0.0813117459 C 1.8672173189 3.2398157489 -0.0969240075 18 # ORCA AIMD Position Step 32, t=32.00 fs, E_Pot=-685.24070328 Hartree, Unit is Angstrom C 0.6519903491 3.7884291473 0.0768551332 C -0.5729852531 3.7952497794 0.2468188710 C -1.7668618384 3.1687634545 0.2262774803 C -2.6812095787 2.3658298385 0.0638339560 C -3.4489208492 1.2534132072 -0.0404343405 C -3.7800788155 0.0846054282 -0.0981548650 C -3.4405100967 -1.2631130169 -0.0851949676 C -2.7913154741 -2.2990087646 -0.0331307167 C -1.8331364844 -3.2089242437 -0.0448155944 C -0.7067733840 -3.7401938268 -0.1068613538 C 0.6627458244 -3.7529043898 -0.1021314720 C 1.8088737441 -3.3402678753 -0.0363481978 C 2.8286500160 -2.4099616098 0.0120103905 C 3.3752496847 -1.3375797437 0.0318986987 C 3.5899860263 0.0128891322 0.0463652794 C 3.4539542398 1.2202293624 0.0296715973 C 2.7830033614 2.4153547958 -0.0866095305 C 1.8655280479 3.2426575925 -0.0926867776 18 # ORCA AIMD Position Step 33, t=33.00 fs, E_Pot=-685.24035641 Hartree, Unit is Angstrom C 0.6533157449 3.7953385016 0.0786284650 C -0.5745977965 3.7867573591 0.2482711639 C -1.7620900299 3.1703446956 0.2400316872 C -2.6815726260 2.3705051622 0.0638282777 C -3.4374731739 1.2509205093 -0.0397904999 C -3.7761386452 0.0812276940 -0.1014119230 C -3.4399054287 -1.2610776345 -0.0878997419 C -2.7901265420 -2.2943501149 -0.0353475293 C -1.8349030322 -3.2054259136 -0.0483223343 C -0.7021552715 -3.7375551682 -0.1104461244 C 0.6608122423 -3.7582893924 -0.1022883715 C 1.8051801412 -3.3451051395 -0.0410429534 C 2.8195165808 -2.4093627393 0.0112490352 C 3.3787425444 -1.3373202000 0.0380413375 C 3.5825296800 0.0112488483 0.0437810566 C 3.4478696720 1.2189049815 0.0304121364 C 2.7837253882 2.4137451565 -0.0917101457 C 1.8653546953 3.2445860187 -0.0881835762 18 # ORCA AIMD Position Step 34, t=34.00 fs, E_Pot=-685.24105699 Hartree, Unit is Angstrom C 0.6530061893 3.8021483029 0.0805744211 C -0.5743883688 3.7781965034 0.2493653869 C -1.7586049082 3.1712878616 0.2534651461 C -2.6815473722 2.3757710427 0.0641686294 C -3.4258002350 1.2485703174 -0.0391377324 C -3.7715185992 0.0768047657 -0.1045864961 C -3.4395214687 -1.2583101508 -0.0905605467 C -2.7902306145 -2.2886917680 -0.0377125897 C -1.8334057145 -3.2037380301 -0.0520314396 C -0.6992899222 -3.7338484909 -0.1138232729 C 0.6585148337 -3.7635792558 -0.1023702177 C 1.8020600661 -3.3493380644 -0.0457702927 C 2.8093917755 -2.4098111861 0.0104120772 C 3.3825248415 -1.3362288352 0.0442528260 C 3.5751580503 0.0090940353 0.0412190760 C 3.4411986404 1.2182739152 0.0307867546 C 2.7836590065 2.4125835598 -0.0965675838 C 1.8667596193 3.2455256364 -0.0834540473 18 # ORCA AIMD Position Step 35, t=35.00 fs, E_Pot=-685.24240881 Hartree, Unit is Angstrom C 0.6512764859 3.8087336364 0.0826761406 C -0.5721876084 3.7697455819 0.2501374703 C -1.7566770347 3.1714553290 0.2664956445 C -2.6810964863 2.3815573589 0.0649036623 C -3.4140161721 1.2461790983 -0.0384971557 C -3.7661941360 0.0718469816 -0.1076591009 C -3.4394059114 -1.2548421818 -0.0931814460 C -2.7913527229 -2.2824002665 -0.0402233167 C -1.8287876174 -3.2037158994 -0.0559326567 C -0.6983490040 -3.7291000207 -0.1169822983 C 0.6558929464 -3.7687847475 -0.1024052299 C 1.7996102154 -3.3529131464 -0.0504980408 C 2.7986192136 -2.4108127758 0.0095213337 C 3.3862398604 -1.3349461350 0.0504734996 C 3.5679146165 0.0066106350 0.0387185227 C 3.4340076602 1.2182122100 0.0307732620 C 2.7827456657 2.4119427409 -0.1011336433 C 1.8695916046 3.2455525663 -0.0785341433 18 # ORCA AIMD Position Step 36, t=36.00 fs, E_Pot=-685.24352287 Hartree, Unit is Angstrom C 0.6485936221 3.8149448197 0.0848835311 C -0.5681169437 3.7615279878 0.2506440334 C -1.7563784606 3.1708490149 0.2790618992 C -2.6802757150 2.3877015339 0.0660587920 C -3.4022598959 1.2435256968 -0.0378928737 C -3.7601534886 0.0669970330 -0.1106073197 C -3.4395782910 -1.2507985746 -0.0957633084 C -2.7931016352 -2.2759553712 -0.0428767280 C -1.8216340582 -3.2049574131 -0.0599980629 C -0.6991549135 -3.7234774566 -0.1199252645 C 0.6530612720 -3.7738855552 -0.1024183069 C 1.7977709225 -3.3558573531 -0.0551973321 C 2.7876328896 -2.4117842656 0.0086081967 C 3.3894984425 -1.3341791715 0.0566366722 C 3.5608318014 0.0040985906 0.0363136426 C 3.4263923837 1.2184913335 0.0303578043 C 2.7810306339 2.4118058267 -0.1053659698 C 1.8735198863 3.2448788856 -0.0734534816 18 # ORCA AIMD Position Step 37, t=37.00 fs, E_Pot=-685.24356729 Hartree, Unit is Angstrom C 0.6456089743 3.8206361650 0.0871237195 C -0.5625680767 3.7535971096 0.2509641256 C -1.7575723227 3.1696011024 0.2911339800 C -2.6792348599 2.3939627229 0.0676330410 C -3.3906647007 1.2404174043 -0.0373476510 C -3.7534049245 0.0629430815 -0.1134118481 C -3.4400172500 -1.2464091376 -0.0983072228 C -2.7950498864 -2.2698578490 -0.0456701498 C -1.8128860669 -3.2068693148 -0.0641861477 C -0.7012022870 -3.7172764460 -0.1226695934 C 0.6501990635 -3.7788355376 -0.1024325455 C 1.7963454064 -3.3582726254 -0.0598457204 C 2.7768810569 -2.4121601926 0.0077078129 C 3.3919416046 -1.3345709262 0.0626792150 C 3.5539257910 0.0019049792 0.0340314461 C 3.4184641098 1.2188130870 0.0295343092 C 2.7786451254 2.4120790929 -0.1092350935 C 1.8780943540 3.2438209344 -0.0682327277 18 # ORCA AIMD Position Step 38, t=38.00 fs, E_Pot=-685.24227205 Hartree, Unit is Angstrom C 0.6430761482 3.8256857627 0.0893136992 C -0.5561440232 3.7459331935 0.2511963708 C -1.7599388037 3.1679660783 0.3027149668 C -2.6782043839 2.4000332207 0.0696036734 C -3.3793300687 1.2367447532 -0.0368814190 C -3.7459764415 0.0603151306 -0.1160589040 C -3.4406619852 -1.2419880911 -0.1008151281 C -2.7967992319 -2.2645496439 -0.0486057207 C -1.8037216417 -3.2087480255 -0.0684479267 C -0.7037232475 -3.7108915057 -0.1252470925 C 0.6475169994 -3.7835756614 -0.1024682505 C 1.7950561279 -3.3603032576 -0.0644297672 C 2.7667517631 -2.4114897930 0.0068559036 C 3.3932884347 -1.3365856517 0.0685466543 C 3.5471979063 0.0003323540 0.0318947452 C 3.4103291789 1.2188725456 0.0282979762 C 2.7757870529 2.4126082191 -0.1127253950 C 1.8828071899 3.2427561163 -0.0628834327 18 # ORCA AIMD Position Step 39, t=39.00 fs, E_Pot=-685.24014627 Hartree, Unit is Angstrom C 0.6417385612 3.8300100332 0.0913733966 C -0.5495545639 3.7384638824 0.2514513598 C -1.7630329068 3.1662732934 0.3138353594 C -2.6774622528 2.4055719635 0.0719318552 C -3.3683073797 1.2325251395 -0.0365071413 C -3.7379161498 0.0595898296 -0.1185434821 C -3.4414201833 -1.2379014671 -0.1032900954 C -2.7980390379 -2.2603550354 -0.0516914097 C -1.7953923969 -3.2098794366 -0.0727342458 C -0.7058091893 -3.7047640016 -0.1276998642 C 0.6452306077 -3.7880438837 -0.1025453727 C 1.7936034741 -3.3621023604 -0.0689429660 C 2.7575216921 -2.4095009798 0.0060834821 C 3.3933653587 -1.3404391400 0.0741964062 C 3.5406367168 -0.0004314376 0.0299235889 C 3.4020748534 1.2184058838 0.0266438645 C 2.7726886191 2.4132066215 -0.1158325310 C 1.8871698489 3.2420719626 -0.0574101396 18 # ORCA AIMD Position Step 40, t=40.00 fs, E_Pot=-685.23822840 Hartree, Unit is Angstrom C 0.6422186039 3.8335629049 0.0932398559 C -0.5434775279 3.7310953646 0.2518363603 C -1.7663686980 3.1648660099 0.3245420202 C -2.6772964901 2.4102411034 0.0745700805 C -3.3575858209 1.2279428640 -0.0362248263 C -3.7292971767 0.0610063265 -0.1208730009 C -3.4421783530 -1.2345185338 -0.1057357219 C -2.7985722687 -2.2574560972 -0.0549411133 C -1.7890334705 -3.2096384027 -0.0770038396 C -0.7065973511 -3.6993118174 -0.1300704858 C 0.6435307025 -3.7921869841 -0.1026836595 C 1.7917395876 -3.3637975116 -0.0733811629 C 2.7493200327 -2.4061376375 0.0054101504 C 3.3921221094 -1.3460619443 0.0795986273 C 3.5342229400 -0.0003625186 0.0281373249 C 3.3937628191 1.2172284497 0.0245662126 C 2.7695777708 2.4136883036 -0.1185609462 C 1.8907714026 3.2421177377 -0.0518129101 18 # ORCA AIMD Position Step 41, t=41.00 fs, E_Pot=-685.23744258 Hartree, Unit is Angstrom C 0.6449032767 3.8363287574 0.0948805191 C -0.5384315444 3.7237443991 0.2524403094 C -1.7694964795 3.1640481628 0.3348746361 C -2.6779499382 2.4137521220 0.0774742114 C -3.3471031259 1.2233574635 -0.0360206043 C -3.7202206968 0.0645031105 -0.1230658956 C -3.4428244112 -1.2321502930 -0.1081555714 C -2.7983191682 -2.2558960187 -0.0583705741 C -1.7854553285 -3.2075935074 -0.0812303590 C -0.7054813534 -3.6948459677 -0.1323895388 C 0.6425598007 -3.7959690798 -0.1029021460 C 1.7893252668 -3.3654580358 -0.0777367128 C 2.7421136724 -2.4015841886 0.0048399906 C 3.3896357256 -1.3530937759 0.0847320174 C 3.5279428124 0.0003795939 0.0265586798 C 3.3854287966 1.2152644156 0.0220584837 C 2.7666441226 2.4139007929 -0.1209158687 C 1.8933288559 3.2431567472 -0.0460972364 18 # ORCA AIMD Position Step 42, t=42.00 fs, E_Pot=-685.23789988 Hartree, Unit is Angstrom C 0.6498502058 3.8383121231 0.0963030942 C -0.5346744026 3.7163712308 0.2533182942 C -1.7720776594 3.1640306474 0.3448388590 C -2.6795624848 2.4159165516 0.0806162650 C -3.3367648693 1.2192862361 -0.0358670986 C -3.7108233368 0.0696930627 -0.1251490146 C -3.4432665909 -1.2309995215 -0.1105517900 C -2.7973106834 -2.2555976213 -0.0619913191 C -1.7849651775 -3.2035959347 -0.0854023615 C -0.7022978604 -3.6914977585 -0.1346666252 C 0.6423948313 -3.7993789217 -0.1032194105 C 1.7863679328 -3.3670739156 -0.0819916032 C 2.7357128794 -2.3962647994 0.0043606518 C 3.3861102834 -1.3609072500 0.0895796143 C 3.5218013457 0.0014646072 0.0252166899 C 3.3770921308 1.2125586376 0.0191163593 C 2.7640075494 2.4137595973 -0.1228973520 C 1.8947265222 3.2453244691 -0.0402863503 18 # ORCA AIMD Position Step 43, t=43.00 fs, E_Pot=-685.23878341 Hartree, Unit is Angstrom C 0.6567467196 3.8395341279 0.0975595990 C -0.5321566438 3.7089947789 0.2544836499 C -1.7739389518 3.1648925392 0.3543954797 C -2.6821194346 2.4167000955 0.0839949155 C -3.3264668710 1.2163394267 -0.0357251488 C -3.7012739620 0.0758973366 -0.1271567489 C -3.4434473929 -1.2311257540 -0.1129245887 C -2.7956759516 -2.2563826022 -0.0658075219 C -1.7872844828 -3.1978184424 -0.0895236225 C -0.6974063742 -3.6891860137 -0.1368890774 C 0.6430302727 -3.8024370351 -0.1036517435 C 1.7830316476 -3.3685556873 -0.0861174954 C 2.7297965278 -2.3908037521 0.0039426841 C 3.3818598569 -1.3686751286 0.0941291723 C 3.5158240697 0.0024380578 0.0241458514 C 3.3687614716 1.2092681528 0.0157408253 C 2.7616982221 2.4132696103 -0.1244976933 C 1.8950419964 3.2485990330 -0.0344277755 18 # ORCA AIMD Position Step 44, t=44.00 fs, E_Pot=-685.23902082 Hartree, Unit is Angstrom C 0.6649571950 3.8400358216 0.0987412984 C -0.5305536864 3.7016829807 0.2559118974 C -1.7750896775 3.1665716266 0.3634712690 C -2.6854337809 2.4162525723 0.0876457381 C -3.3161150635 1.2151065410 -0.0355505844 C -3.6917455566 0.0822602115 -0.1291294286 C -3.4433500840 -1.2324374008 -0.1152754609 C -2.7936209392 -2.2580005717 -0.0698187606 C -1.7916226990 -3.1907143753 -0.0936132758 C -0.6916017683 -3.6876432371 -0.1390301700 C 0.6443689417 -3.8052007891 -0.1042132516 C 1.7796104599 -3.3697543779 -0.0900830460 C 2.7239627862 -2.3859268081 0.0035431656 C 3.3772612962 -1.3754962973 0.0983787488 C 3.5100470197 0.0027977147 0.0233808025 C 3.3604302246 1.2056269438 0.0119369777 C 2.7596549697 2.4125226095 -0.1257029679 C 1.8945426189 3.2528046154 -0.0285869590 18 # ORCA AIMD Position Step 45, t=45.00 fs, E_Pot=-685.23815626 Hartree, Unit is Angstrom C 0.6736469820 3.8398800404 0.0999646707 C -0.5293686180 3.6945304498 0.2575545222 C -1.7756930035 3.1688920122 0.3719772620 C -2.6891704081 2.4148992722 0.0916421912 C -3.3056543710 1.2160196051 -0.0353045331 C -3.6823776435 0.0879239557 -0.1311081785 C -3.4429957812 -1.2347181427 -0.1176100478 C -2.7913997908 -2.2601673187 -0.0740244719 C -1.7968834799 -3.1829101368 -0.0977016713 C -0.6858981820 -3.6864950164 -0.1410601937 C 0.6462272924 -3.8077595860 -0.1049161271 C 1.7764728166 -3.3704954486 -0.0938613012 C 2.7178141741 -2.3823189351 0.0031140527 C 3.3726775426 -1.3805554370 0.1023371551 C 3.5045032668 0.0020834133 0.0229506888 C 3.3520750791 1.2018895401 0.0077109840 C 2.7577482555 2.4116709256 -0.1264952022 C 1.8936421203 3.2576508416 -0.0228366222 18 # ORCA AIMD Position Step 46, t=46.00 fs, E_Pot=-685.23660022 Hartree, Unit is Angstrom C 0.6819328988 3.8391492522 0.1013532669 C -0.5280754706 3.6876309087 0.2593572148 C -1.7759894996 3.1716219619 0.3798233978 C -2.6928968140 2.4131037837 0.0960871192 C -3.2951092083 1.2192259874 -0.0349667239 C -3.6732413965 0.0921975682 -0.1331256122 C -3.4424366432 -1.2376641689 -0.1199384774 C -2.7892822519 -2.2626033130 -0.0784260415 C -1.8019081641 -3.1750804389 -0.1018231482 C -0.6812797671 -3.6853556573 -0.1429551923 C 0.6483480644 -3.8102215218 -0.1057717068 C 1.7739925560 -3.3706160953 -0.0974336754 C 2.7110598492 -2.3804761310 0.0026156154 C 3.3683726525 -1.3832715939 0.1060154011 C 3.4992135298 -0.0000431461 0.0228767189 C 3.3436616403 1.1982736194 0.0030677110 C 2.7558236429 2.4108812105 -0.1268552334 C 1.8928278732 3.2627940538 -0.0172476554 18 # ORCA AIMD Position Step 47, t=47.00 fs, E_Pot=-685.23516320 Hartree, Unit is Angstrom C 0.6890152003 3.8379366703 0.1030203777 C -0.5262373520 3.6810603686 0.2612752251 C -1.7762191742 3.1745316731 0.3869289256 C -2.6961438892 2.4114141000 0.1010965536 C -3.2846146351 1.2245111885 -0.0345458503 C -3.6643233017 0.0946842868 -0.1351965863 C -3.4417443098 -1.2409296134 -0.1222736824 C -2.7875227340 -2.2650674845 -0.0830264538 C -1.8056727902 -3.1678435127 -0.1060071406 C -0.6785119565 -3.6839053122 -0.1447014124 C 0.6504301769 -3.8126922636 -0.1067916258 C 1.7724742288 -3.3700043566 -0.1007903013 C 2.7036058904 -2.3805882298 0.0020310387 C 3.3644446921 -1.3834120028 0.1094149379 C 3.4941814834 -0.0037321764 0.0231697673 C 3.3351578185 1.1949115872 -0.0019881091 C 2.7537440220 2.4102918916 -0.1267656831 C 1.8925811876 3.2679001005 -0.0118834637 18 # ORCA AIMD Position Step 48, t=48.00 fs, E_Pot=-685.23439561 Hartree, Unit is Angstrom C 0.6942781393 3.8363341283 0.1050552850 C -0.5235901203 3.6748693698 0.2632827240 C -1.7765519746 3.1774424338 0.3932277833 C -2.6984657602 2.4104008321 0.1067798405 C -3.2744258304 1.2312967314 -0.0340837787 C -3.6555303262 0.0953281653 -0.1373127510 C -3.4409993849 -1.2441645106 -0.1246286285 C -2.7863286602 -2.2673872835 -0.0878270800 C -1.8074233658 -3.1616847393 -0.1102718803 C -0.6780283876 -3.6819376539 -0.1462946574 C 0.6521655329 -3.8152507175 -0.1079878528 C 1.7720870402 -3.3686331138 -0.1039276991 C 2.6956022920 -2.3824903721 0.0013755656 C 3.3608016154 -1.3811355308 0.1125177593 C 3.4893945690 -0.0089068013 0.0238276103 C 3.3265488175 1.1918259442 -0.0074463287 C 2.7514240381 2.4099787780 -0.1262141957 C 1.8933018693 3.2726972293 -0.0067974341 18 # ORCA AIMD Position Step 49, t=49.00 fs, E_Pot=-685.23429406 Hartree, Unit is Angstrom C 0.6973545130 3.8344184723 0.1075128733 C -0.5200774847 3.6690828483 0.2653774436 C -1.7770484125 3.1802539863 0.3986709272 C -2.6994900311 2.4105906816 0.1132213258 C -3.2648937956 1.2387296874 -0.0336514439 C -3.6467177021 0.0943803096 -0.1394419737 C -3.4402812862 -1.2470509749 -0.1270149983 C -2.7858307404 -2.2694790099 -0.0928230471 C -1.8067604748 -3.1569040204 -0.1146213216 C -0.6798870074 -3.6793823027 -0.1477368496 C 0.6532880242 -3.8179299012 -0.1093722420 C 1.7728116249 -3.3665863902 -0.1068463789 C 2.6874356245 -2.3856906479 0.0006973770 C 3.3571845531 -1.3769629408 0.1152850167 C 3.4848290051 -0.0152565591 0.0248318495 C 3.3178484986 1.1889308044 -0.0132845906 C 2.7488536854 2.4099329088 -0.1251980120 C 1.8952430682 3.2770182439 -0.0020299089 18 # ORCA AIMD Position Step 50, t=50.00 fs, E_Pot=-685.23444629 Hartree, Unit is Angstrom C 0.6981663848 3.8322440615 0.1104094644 C -0.5158540303 3.6637017146 0.2675804415 C -1.7776412790 3.1829629143 0.4032380080 C -2.6989702359 2.4123960330 0.1204640288 C -3.2564109305 1.2458173573 -0.0333363492 C -3.6377216424 0.0923182117 -0.1415361760 C -3.4396521525 -1.2493377449 -0.1294408614 C -2.7860748822 -2.2713429909 -0.0980044577 C -1.8036810058 -3.1535841345 -0.1190450959 C -0.6837660187 -3.6763136259 -0.1490358076 C 0.6536160354 -3.8207045456 -0.1109549943 C 1.7744110582 -3.3640740643 -0.1095521187 C 2.6796645786 -2.3894662211 0.0000700165 C 3.3532341905 -1.3716777941 0.1176663616 C 3.4804518997 -0.0222608632 0.0261465839 C 3.3091003087 1.1860489231 -0.0194655252 C 2.7460982636 2.4100619097 -0.1237269888 C 1.8984809333 3.2808161520 0.0023947873 18 # ORCA AIMD Position Step 51, t=51.00 fs, E_Pot=-685.23441100 Hartree, Unit is Angstrom C 0.6969294966 3.8298378598 0.1137244858 C -0.5112494799 3.6587063781 0.2699356391 C -1.7781494045 3.1856612497 0.4069440032 C -2.6968301574 2.4160337064 0.1285034623 C -3.2493296394 1.2516277662 -0.0332239731 C -3.6283894976 0.0897371195 -0.1435408603 C -3.4391449814 -1.2508784469 -0.1319132795 C -2.7870230042 -2.2730501766 -0.1033598128 C -1.7985797580 -3.1515808155 -0.1235242273 C -0.6890099666 -3.6729424324 -0.1502049998 C 0.6530854926 -3.8234943383 -0.1127445231 C 1.7764527414 -3.3614131559 -0.1120574138 C 2.6729114132 -2.3930089957 -0.0004218880 C 3.3485714125 -1.3661850611 0.1196143528 C 3.4762257930 -0.0292576740 0.0277203523 C 3.3003658885 1.1829513846 -0.0259409727 C 2.7432850288 2.4102035982 -0.1218239019 C 1.9029106876 3.2841658512 0.0064731404 18 # ORCA AIMD Position Step 52, t=52.00 fs, E_Pot=-685.23402638 Hartree, Unit is Angstrom C 0.6941093880 3.8272034628 0.1174080206 C -0.5067062592 3.6540657452 0.2725043707 C -1.7783108846 3.1885198970 0.4098420637 C -2.6931859418 2.4214684756 0.1372847014 C -3.2438916066 1.2554671824 -0.0333760695 C -3.6186044684 0.0872402341 -0.1454067455 C -3.4387555605 -1.2516522563 -0.1344400318 C -2.7885799758 -2.2747070688 -0.1088808171 C -1.7921872696 -3.1505539159 -0.1280358751 C -0.6947210125 -3.6695936833 -0.1512641385 C 0.6517586855 -3.8261784150 -0.1147469224 C 1.7783764355 -3.3589804414 -0.1143807826 C 2.6677504694 -2.3955732937 -0.0006971927 C 3.3428683691 -1.3613634855 0.1210954576 C 3.4721143593 -0.0355411068 0.0294920693 C 3.2917120140 1.1794046674 -0.0326580582 C 2.7405776452 2.4101561398 -0.1195220105 C 1.9082816957 3.2872392068 0.0102224049 18 # ORCA AIMD Position Step 53, t=53.00 fs, E_Pot=-685.23355074 Hartree, Unit is Angstrom C 0.6903384181 3.8243319287 0.1213907285 C -0.5027123155 3.6497496250 0.2753590554 C -1.7778178793 3.1917668164 0.4120168548 C -2.6883430719 2.4283982983 0.1467047489 C -3.2401897253 1.2569905902 -0.0338162617 C -3.6083012731 0.0853449935 -0.1470955079 C -3.4384408148 -1.2517641317 -0.1370311760 C -2.7906302974 -2.2764126168 -0.1145625010 C -1.7854547735 -3.1500351407 -0.1325590441 C -0.6998847230 -3.6666642435 -0.1522365409 C 0.6498101773 -3.8286158639 -0.1169651581 C 1.7795884172 -3.3571520471 -0.1165434885 C 2.6646131170 -2.3966063454 -0.0006935342 C 3.3359034319 -1.3579279530 0.1220967696 C 3.4680891805 -0.0404642863 0.0313986651 C 3.2832024731 1.1752108193 -0.0395638123 C 2.7381432673 2.4097183136 -0.1168606675 C 1.9142620586 3.2902588226 0.0136747302 18 # ORCA AIMD Position Step 54, t=54.00 fs, E_Pot=-685.23349653 Hartree, Unit is Angstrom C 0.6863219820 3.8212124485 0.1255935942 C -0.4997204600 3.6457445533 0.2785716294 C -1.7763658808 3.1956524983 0.4135740606 C -2.6827660642 2.4362839628 0.1566161176 C -3.2381579487 1.2562514156 -0.0345195081 C -3.5974795473 0.0844005860 -0.1485848464 C -3.4381287338 -1.2514106088 -0.1396987306 C -2.7930677456 -2.2782299963 -0.1204004423 C -1.7793807391 -3.1495260052 -0.1370773877 C -0.7035348656 -3.6645583001 -0.1531449079 C 0.6474854629 -3.8306706438 -0.1193972477 C 1.7795774504 -3.3562284922 -0.1185625583 C 2.6637089087 -2.3958533979 -0.0003795927 C 3.3275991155 -1.3563200983 0.1226269463 C 3.4641363549 -0.0435423484 0.0333836687 C 3.2748909510 1.1702585082 -0.0466068526 C 2.7361234634 2.4087239433 -0.1138808424 C 1.9205009736 3.2934444611 0.0168672900 18 # ORCA AIMD Position Step 55, t=55.00 fs, E_Pot=-685.23421232 Hartree, Unit is Angstrom C 0.6827355333 3.8178421394 0.1299377599 C -0.4980639247 3.6420695758 0.2821979570 C -1.7737187317 3.2003990396 0.4146273704 C -2.6770135774 2.4444267924 0.1668351857 C -3.2375851021 1.2536873325 -0.0354084967 C -3.5862127261 0.0845294750 -0.1498721799 C -3.4377372086 -1.2508287281 -0.1424547339 C -2.7958140010 -2.2801732794 -0.1263867501 C -1.7748176265 -3.1486058438 -0.1415780625 C -0.7049380153 -3.6636123034 -0.1540079049 C 0.6450626034 -3.8322323549 -0.1220345087 C 1.7780154496 -3.3563707624 -0.1204436518 C 2.6649739463 -2.3934245307 0.0002368928 C 3.3180475044 -1.3566249763 0.1227145305 C 3.4602612739 -0.0445479373 0.0354039922 C 3.2668189359 1.1645651512 -0.0537356474 C 2.7346118499 2.4070728509 -0.1106243501 C 1.9266827781 3.2969644836 0.0198334473 18 # ORCA AIMD Position Step 56, t=56.00 fs, E_Pot=-685.23544022 Hartree, Unit is Angstrom C 0.6801202715 3.8142272863 0.1343554447 C -0.4978731021 3.6387888673 0.2862644729 C -1.7697809013 3.2061451743 0.4152817966 C -2.6716449916 2.4520929179 0.1771652668 C -3.2381513376 1.2500469077 -0.0363624147 C -3.5746454218 0.0855937883 -0.1509749326 C -3.4371926787 -1.2502402917 -0.1453088351 C -2.7988271146 -2.2822057451 -0.1325058249 C -1.7722752461 -3.1470377251 -0.1460519720 C -0.7037701137 -3.6640104011 -0.1548394280 C 0.6428075007 -3.8332351677 -0.1248595296 C 1.7748208404 -3.3575703063 -0.1221790083 C 2.6680521459 -2.3898238057 0.0011027348 C 3.3075273445 -1.3585179698 0.1224088671 C 3.4564892905 -0.0435692386 0.0374360144 C 3.2590115461 1.1583037449 -0.0609003351 C 2.7336341575 2.4047543485 -0.1071313268 C 1.9325747650 3.3008967027 0.0225952294 18 # ORCA AIMD Position Step 57, t=57.00 fs, E_Pot=-685.23629763 Hartree, Unit is Angstrom C 0.6788149541 3.8103779000 0.1388013380 C -0.4990097800 3.6360163180 0.2907600055 C -1.7646704159 3.2128921735 0.4156210697 C -2.6671183405 2.4586388097 0.1874279173 C -3.2394695460 1.2462889898 -0.0372292592 C -3.5629743247 0.0872143687 -0.1519294236 C -3.4364461632 -1.2498067860 -0.1482704617 C -2.8020859892 -2.2842701141 -0.1387380049 C -1.7718132808 -3.1448194655 -0.1504950812 C -0.7002172198 -3.6657307400 -0.1556492983 C 0.6409314708 -3.8336759428 -0.1278497145 C 1.7701794671 -3.3596471159 -0.1237479244 C 2.6723201750 -2.3859242341 0.0021214643 C 3.2964879979 -1.3612797608 0.1217804895 C 3.4528654074 -0.0410165445 0.0394793199 C 3.2514660156 1.1518183716 -0.0680613004 C 2.7331430953 2.4018512944 -0.1034364697 C 1.9380454187 3.3052148162 0.0251629538 18 # ORCA AIMD Position Step 58, t=58.00 fs, E_Pot=-685.23591334 Hartree, Unit is Angstrom C 0.6789258448 3.8063003624 0.1432605466 C -0.5010594358 3.6339094133 0.2956390910 C -1.7587540789 3.2204774381 0.4156975530 C -2.6637034966 2.4636247700 0.1974971473 C -3.2411439816 1.2434331620 -0.0378470061 C -3.5514102184 0.0888484607 -0.1527861013 C -3.4354805568 -1.2496066840 -0.1513499759 C -2.8055818033 -2.2863129037 -0.1450654314 C -1.7730522526 -3.1421758729 -0.1549089664 C -0.6949415946 -3.6685507342 -0.1564486980 C 0.6395548050 -3.8336199091 -0.1309814757 C 1.7645133176 -3.3622909565 -0.1251224123 C 2.6769879122 -2.3828401603 0.0031659990 C 3.2854844473 -1.3639100011 0.1209158126 C 3.4494437315 -0.0375556703 0.0415567557 C 3.2441462591 1.1455889827 -0.0751987617 C 2.7330256069 2.3985280142 -0.0995646698 C 1.9430725992 3.3097983504 0.0275372497 18 # ORCA AIMD Position Step 59, t=59.00 fs, E_Pot=-685.23423721 Hartree, Unit is Angstrom C 0.6803590568 3.8019977789 0.1477494640 C -0.5033891860 3.6326531890 0.3008327702 C -1.7526260397 3.2285887371 0.4155330694 C -2.6614525372 2.4668571414 0.2073108814 C -3.2428278289 1.2423875804 -0.0380633665 C -3.5401344136 0.0899299347 -0.1535994615 C -3.4343144394 -1.2496233184 -0.1545616974 C -2.8093047431 -2.2883109838 -0.1514798382 C -1.7753051024 -3.1394881706 -0.1593002771 C -0.6889257651 -3.6721122953 -0.1572511396 C 0.6386831337 -3.8331992243 -0.1342375683 C 1.7584126498 -3.3651206689 -0.1262720849 C 2.6812474719 -2.3817234737 0.0041041231 C 3.2750725736 -1.3653381113 0.1199055096 C 3.4462820652 -0.0339792766 0.0437073254 C 3.2369882288 1.1401664918 -0.0823154771 C 2.7331252530 2.3950023429 -0.0955332104 C 1.9477224221 3.3144625960 0.0297158969 18 # ORCA AIMD Position Step 60, t=60.00 fs, E_Pot=-685.23227107 Hartree, Unit is Angstrom C 0.6828961117 3.7974714349 0.1523073880 C -0.5052570195 3.6324407277 0.3062642622 C -1.7470319266 3.2368101300 0.4151250306 C -2.6602232877 2.4683726366 0.2168653321 C -3.2442713887 1.2437980515 -0.0377555693 C -3.5292676019 0.0900311102 -0.1544131643 C -3.4329914906 -1.2497739778 -0.1579234314 C -2.8132274534 -2.2902882295 -0.1579832562 C -1.7777826563 -3.1371896185 -0.1636794279 C -0.6832550632 -3.6760130763 -0.1580746579 C 0.6382152033 -3.8325939258 -0.1376093340 C 1.7525417379 -3.3677517271 -0.1271689091 C 2.6844434058 -2.3835143820 0.0048270893 C 3.2656832474 -1.3646887983 0.1188254406 C 3.4434326425 -0.0310424011 0.0459745822 C 3.2299194442 1.1360728637 -0.0894307555 C 2.7332695966 2.3915174332 -0.0913533058 C 1.9521124020 3.3189962458 0.0316967499 18 # ORCA AIMD Position Step 61, t=61.00 fs, E_Pot=-685.23130363 Hartree, Unit is Angstrom C 0.6862827090 3.7927294523 0.1569805630 C -0.5059550052 3.6334437983 0.3118623530 C -1.7427412302 3.2446943088 0.4144576025 C -2.6597482562 2.4683775701 0.2261894883 C -3.2453487517 1.2479321067 -0.0368457153 C -3.5188568283 0.0889980710 -0.1552462100 C -3.4315714672 -1.2499379005 -0.1614542235 C -2.8172861060 -2.2923290039 -0.1645823144 C -1.7797738377 -3.1356700069 -0.1680547467 C -0.6789204092 -3.6798827910 -0.1589408302 C 0.6379582058 -3.8320083033 -0.1410951986 C 1.7475531618 -3.3698481395 -0.1277888078 C 2.6862172545 -2.3887023324 0.0052762381 C 3.2575098558 -1.3615408191 0.1177156503 C 3.4409316091 -0.0293086808 0.0483899749 C 3.2228884113 1.1337006416 -0.0965622723 C 2.7332965723 2.3883129015 -0.0870370553 C 1.9563696744 3.3231975976 0.0334805009 18 # ORCA AIMD Position Step 62, t=62.00 fs, E_Pot=-685.23190255 Hartree, Unit is Angstrom C 0.6902976689 3.7877976070 0.1618052331 C -0.5049530573 3.6357795202 0.3175667548 C -1.7404050709 3.2518343379 0.4135133901 C -2.6597080024 2.4671811118 0.2353116605 C -3.2460624527 1.2546232058 -0.0353107952 C -3.5088929011 0.0870169566 -0.1560856884 C -3.4301177610 -1.2499895488 -0.1651673949 C -2.8213680106 -2.2945660740 -0.1712743742 C -1.7807758884 -3.1352072935 -0.1724258295 C -0.6766693799 -3.6834354209 -0.1598720765 C 0.6376641805 -3.8316408261 -0.1446922264 C 1.7439986564 -3.3711678298 -0.1281153628 C 2.6865842554 -2.3971729757 0.0054569049 C 3.2504620507 -1.3560855186 0.1165711802 C 3.4387910695 -0.0290303543 0.0509543865 C 3.2158982473 1.1332203243 -0.1037006255 C 2.7330773074 2.3856053957 -0.0826087930 C 1.9605893654 3.3269000650 0.0350710419 18 # ORCA AIMD Position Step 63, t=63.00 fs, E_Pot=-685.23351318 Hartree, Unit is Angstrom C 0.6947948828 3.7827286170 0.1667940520 C -0.5020259346 3.6394762766 0.3233310085 C -1.7404150453 3.2579311260 0.4122834164 C -2.6597918022 2.4651396935 0.2442391281 C -3.2465265547 1.2632933591 -0.0331851518 C -3.4993324888 0.0845916963 -0.1568872184 C -3.4286851773 -1.2498291634 -0.1690659253 C -2.8253143290 -2.2971595662 -0.1780413000 C -1.7805766609 -3.1359205392 -0.1767814058 C -0.6768993514 -3.6865019769 -0.1608878237 C 0.6370856721 -3.8316505947 -0.1483919254 C 1.7422306303 -3.3715998638 -0.1281411727 C 2.6859092381 -2.4082156682 0.0054351616 C 3.2442031008 -1.3491130741 0.1153476215 C 3.4369927205 -0.0300920804 0.0536251820 C 3.2090259084 1.1345261244 -0.1107918020 C 2.7325345492 2.3835667403 -0.0781093230 C 1.9648104459 3.3299974178 0.0364777283 18 # ORCA AIMD Position Step 64, t=64.00 fs, E_Pot=-685.23498176 Hartree, Unit is Angstrom C 0.6997192590 3.7775941368 0.1719389278 C -0.4973099508 3.6444612107 0.3291330019 C -1.7428110004 3.2628538748 0.4107728227 C -2.6597450901 2.4626093470 0.2529657988 C -3.2469333849 1.2730747844 -0.0305521051 C -3.4901110046 0.0824277246 -0.1575862886 C -3.4273036312 -1.2494111235 -0.1731462654 C -2.8289463309 -2.3002642592 -0.1848563217 C -1.7792829988 -3.1377539306 -0.1811064237 C -0.6796058500 -3.6890470014 -0.1620053447 C 0.6360371613 -3.8321284515 -0.1521791787 C 1.7423193816 -3.3711928474 -0.1278757247 C 2.6847974654 -2.4207067738 0.0053168069 C 3.2382499734 -1.3418079616 0.1139803393 C 3.4354842821 -0.0320457950 0.0563207860 C 3.2024081405 1.1372470901 -0.1177468784 C 2.7316545437 2.3823015330 -0.0735892870 C 1.9690138199 3.3324658501 0.0377173175 18 # ORCA AIMD Position Step 65, t=65.00 fs, E_Pot=-685.23542063 Hartree, Unit is Angstrom C 0.7050955056 3.7724735620 0.1772234235 C -0.4912671938 3.6505775314 0.3349796304 C -1.7472819378 3.2666586155 0.4090003600 C -2.6593947821 2.4599055784 0.2614860369 C -3.2475089029 1.2829882940 -0.0275244622 C -3.4811555635 0.0812727358 -0.1581101717 C -3.4259613211 -1.2487538352 -0.1774065553 C -2.8321056562 -2.3039883454 -0.1916961089 C -1.7772937294 -3.1404960644 -0.1853935545 C -0.6844068340 -3.6911716337 -0.1632365734 C 0.6344383106 -3.8330811982 -0.1560367646 C 1.7440284166 -3.3701600274 -0.1273470766 C 2.6839487041 -2.4333836180 0.0052211694 C 3.2321011291 -1.3354475343 0.1124034309 C 3.4341880272 -0.0342405488 0.0589368724 C 3.1962104363 1.1408358228 -0.1244631793 C 2.7304859308 2.3818371171 -0.0691007376 C 1.9731353955 3.3343642286 0.0388154428 18 # ORCA AIMD Position Step 66, t=66.00 fs, E_Pot=-685.23470067 Hartree, Unit is Angstrom C 0.7109689723 3.7674484957 0.1826336506 C -0.4845567411 3.6576224916 0.3408985010 C -1.7532461416 3.2695632956 0.4069994956 C -2.6586583213 2.4572769914 0.2698004364 C -3.2484757971 1.2921012378 -0.0242248221 C -3.4724005039 0.0817647663 -0.1583910714 C -3.4245988448 -1.2479345307 -0.1818502214 C -2.8346955771 -2.3083505593 -0.1985443197 C -1.7752201072 -3.1438297248 -0.1896491170 C -0.6906302791 -3.6930929116 -0.1645893021 C 0.6323408778 -3.8344343744 -0.1599470419 C 1.7468485053 -3.3688507875 -0.1265996134 C 2.6840260083 -2.4450881595 0.0052593974 C 3.2253446262 -1.3311273434 0.1105655379 C 3.4330102587 -0.0359823416 0.0613630269 C 3.1906007467 1.1446790351 -0.1308385079 C 2.7291359070 2.3821221375 -0.0646921356 C 1.9770906898 3.3358210692 0.0398029538 18 # ORCA AIMD Position Step 67, t=67.00 fs, E_Pot=-685.23341019 Hartree, Unit is Angstrom C 0.7173455122 3.7626031057 0.1881677668 C -0.4778832886 3.6653842619 0.3469205243 C -1.7599802123 3.2718885646 0.4048142330 C -2.6575373689 2.4548938608 0.2779131788 C -3.2500214944 1.2996625832 -0.0207579819 C -3.4638029620 0.0843284273 -0.1583791833 C -3.4231143105 -1.2470833603 -0.1864860121 C -2.8366928212 -2.3132652070 -0.2053923503 C -1.7737697758 -3.1473980250 -0.1938895549 C -0.6974623889 -3.6950885427 -0.1660680231 C 0.6299166219 -3.8360561012 -0.1638862690 C 1.7501009209 -3.3676925688 -0.1256904071 C 2.6855760768 -2.4549107411 0.0055167334 C 3.2177121450 -1.3295879065 0.1084347346 C 3.4318516328 -0.0366991633 0.0634994284 C 3.1857281898 1.1481970663 -0.1367837396 C 2.7277469089 2.3830569189 -0.0604061564 C 1.9808068308 3.3369980215 0.0407117211 18 # ORCA AIMD Position Step 68, t=68.00 fs, E_Pot=-685.23242765 Hartree, Unit is Angstrom C 0.7241287044 3.7580260324 0.1938400496 C -0.4718708379 3.6736679491 0.3530667485 C -1.7667249342 3.2740005299 0.4024979648 C -2.6560988475 2.4528520284 0.2858261748 C -3.2522746418 1.3051775245 -0.0171998269 C -3.4553553860 0.0890936103 -0.1580499380 C -3.4213726182 -1.2463389540 -0.1913246126 C -2.8381674047 -2.3185250608 -0.2122348672 C -1.7736157335 -3.1508757670 -0.1981391133 C -0.7040840493 -3.6974530046 -0.1676746479 C 0.6274192352 -3.8377828522 -0.1678279882 C 1.7530590462 -3.3671205712 -0.1246794612 C 2.6889633711 -2.4622714375 0.0060486632 C 3.2091071899 -1.3311337145 0.1059991083 C 3.4306133580 -0.0360479411 0.0652659402 C 3.1817114496 1.1509211481 -0.1422257658 C 2.7264818662 2.3845085350 -0.0562823731 C 1.9842448973 3.3380594256 0.0415703304 18 # ORCA AIMD Position Step 69, t=69.00 fs, E_Pot=-685.23229376 Hartree, Unit is Angstrom C 0.7310613021 3.7538163394 0.1996829129 C -0.4669555348 3.6823082382 0.3593328647 C -1.7727815475 3.2762522946 0.4001099922 C -2.6544558212 2.4511792490 0.2935293240 C -3.2552854953 1.3084602228 -0.0135855718 C -3.4470960376 0.0958688560 -0.1574099119 C -3.4192258840 -1.2458225522 -0.1963735279 C -2.8392745029 -2.3238185402 -0.2190637383 C -1.7752511021 -3.1540438114 -0.2024205138 C -0.7098316777 -3.7004280076 -0.1694104944 C 0.6251483918 -3.8394431914 -0.1717394475 C 1.7550717638 -3.3675067583 -0.1236223122 C 2.6943185773 -2.4669768723 0.0068718283 C 3.1996169665 -1.3355954757 0.1032701342 C 3.4291993098 -0.0339606316 0.0666050577 C 3.1786342085 1.1525236275 -0.1471044553 C 2.7255117194 2.3863258416 -0.0523627950 C 1.9874133862 3.3391482419 0.0424007622 18 # ORCA AIMD Position Step 70, t=70.00 fs, E_Pot=-685.23280317 Hartree, Unit is Angstrom C 0.7377293883 3.7500841635 0.2057414247 C -0.4633529829 3.6911684882 0.3656838731 C -1.7775782566 3.2789335993 0.3977110745 C -2.6527378268 2.4498590402 0.3009961291 C -3.2590148778 1.3096596758 -0.0099050944 C -3.4391136299 0.1041282860 -0.1565016921 C -3.4165362053 -1.2456004690 -0.2016315154 C -2.8402351624 -2.3287650892 -0.2258638783 C -1.7788735014 -3.1568436051 -0.2067470535 C -0.7143151425 -3.7041456261 -0.1712786641 C 0.6233890157 -3.8408841849 -0.1755830719 C 1.7556831706 -3.3690899617 -0.1225598408 C 2.7014969081 -2.4692587384 0.0079591822 C 3.1895102671 -1.3423460429 0.1002838907 C 3.4275233511 -0.0306502088 0.0674849163 C 3.1765383755 1.1528520515 -0.1513736056 C 2.7250008710 2.3883511878 -0.0486939303 C 1.9903679198 3.3403677769 0.0432172784 18 # ORCA AIMD Position Step 71, t=71.00 fs, E_Pot=-685.23309735 Hartree, Unit is Angstrom C 0.7436144337 3.7469436804 0.2120689661 C -0.4610679501 3.7001405999 0.3720612652 C -1.7807242748 3.2822320154 0.3953569588 C -2.6510551857 2.4488620039 0.3081897993 C -3.2633401128 1.3092480336 -0.0061012836 C -3.4315356650 0.1130489581 -0.1554047675 C -3.4131999778 -1.2456550733 -0.2070882644 C -2.8413040914 -2.3329700970 -0.2326164076 C -1.7843274727 -3.1594058734 -0.2111205014 C -0.7174817871 -3.7085951958 -0.1732871567 C 0.6223494636 -3.8419972943 -0.1793214789 C 1.7547095690 -3.3719354719 -0.1215128144 C 2.7100767212 -2.4697825401 0.0092408103 C 3.1792126224 -1.3503590704 0.0971017462 C 3.4255183080 -0.0265709886 0.0679008762 C 3.1754162303 1.1519501296 -0.1550072627 C 2.7250955262 2.3904280914 -0.0453236067 C 1.9932000973 3.3417756053 0.0440270642 18 # ORCA AIMD Position Step 72, t=72.00 fs, E_Pot=-685.23235254 Hartree, Unit is Angstrom C 0.7481901750 3.7444993178 0.2187218138 C -0.4599566396 3.7091476225 0.3783995781 C -1.7820293018 3.2862125570 0.3930924466 C -2.6494682022 2.4481779030 0.3150745027 C -3.2680753834 1.3079653419 -0.0020720043 C -3.4245086973 0.1216009370 -0.1542300876 C -3.4091581267 -1.2458789428 -0.2127295503 C -2.8427259175 -2.3360920498 -0.2393072939 C -1.7911617294 -3.1620172968 -0.2155352275 C -0.7195830997 -3.7136409037 -0.1754514824 C 0.6221042076 -3.8427360168 -0.1829268857 C 1.7522680423 -3.3759330328 -0.1204774776 C 2.7194121717 -2.4695883061 0.0106123654 C 3.1692546045 -1.3583232683 0.0938037016 C 3.4231399523 -0.0223480470 0.0678742166 C 3.1752106518 1.1500502134 -0.1580036702 C 2.7259187753 2.3924057678 -0.0422979363 C 1.9960106882 3.3433970763 0.0448359702 18 # ORCA AIMD Position Step 73, t=73.00 fs, E_Pot=-685.23059982 Hartree, Unit is Angstrom C 0.7510226074 3.7428331642 0.2257528705 C -0.4597996750 3.7181451340 0.3846423809 C -1.7814982201 3.2908190728 0.3909489571 C -2.6479636157 2.4478449531 0.3216256110 C -3.2730095935 1.3066898442 0.0023159496 C -3.4181734735 0.1286967118 -0.1531054073 C -3.4044030471 -1.2460802445 -0.2185428239 C -2.8446933117 -2.3379001712 -0.2459339122 C -1.7987444591 -3.1650595172 -0.2199837255 C -0.7210732745 -3.7190655102 -0.1777960838 C 0.6225576952 -3.8431234441 -0.1863866257 C 1.7487373297 -3.3808349911 -0.1194284822 C 2.7287520365 -2.4699307427 0.0119550435 C 3.1601873892 -1.3648353656 0.0904754852 C 3.4203694210 -0.0186789235 0.0674459496 C 3.1758267321 1.1475359217 -0.1603858163 C 2.7275642028 2.3941514378 -0.0396568379 C 1.9988793964 3.3452364936 0.0456539232 18 # ORCA AIMD Position Step 74, t=74.00 fs, E_Pot=-685.22892597 Hartree, Unit is Angstrom C 0.7518492133 3.7419988524 0.2332023680 C -0.4603672856 3.7271174859 0.3907504790 C -1.7793032018 3.2958940135 0.3889478296 C -2.6464533122 2.4479607681 0.3278320531 C -3.2779490669 1.3062450118 0.0071997963 C -3.4126405849 0.1333893291 -0.1521515022 C -3.3989833499 -1.2459928689 -0.2245198068 C -2.8473080859 -2.3383193149 -0.2525061109 C -1.8063991392 -3.1689340287 -0.2244604820 C -0.7224912891 -3.7246213106 -0.1803525129 C 0.6234411899 -3.8432517765 -0.1897045496 C 1.7446896162 -3.3863086225 -0.1183246774 C 2.7373922558 -2.4720124842 0.0131625129 C 3.1524762435 -1.3686669779 0.0871891040 C 3.4172107457 -0.0162347186 0.0666671984 C 3.1771511601 1.1448805300 -0.1621941426 C 2.7300871627 2.3955674910 -0.0374306226 C 2.0018414902 3.3472795502 0.0464978988 18 # ORCA AIMD Position Step 75, t=75.00 fs, E_Pot=-685.22870824 Hartree, Unit is Angstrom C 0.7506247205 3.7420173129 0.2410814660 C -0.4614814866 3.7360601715 0.3966993732 C -1.7757318642 3.3012080808 0.3871065139 C -2.6447884133 2.4486772379 0.3336882657 C -3.2827455963 1.3072122363 0.0126855432 C -3.4079792843 0.1350526791 -0.1514570899 C -3.3929998544 -1.2453088251 -0.2306511692 C -2.8505531464 -2.3374450485 -0.2590368944 C -1.8135443826 -3.1739724407 -0.2289610435 C -0.7243220435 -3.7300795049 -0.1831528496 C 0.6243405829 -3.8432638407 -0.1928944087 C 1.7407893476 -3.3919930359 -0.1171180921 C 2.7448127053 -2.4766868789 0.0141622092 C 3.1464092440 -1.3690388366 0.0839897319 C 3.4136858248 -0.0155615224 0.0655861245 C 3.1790760562 1.1425581502 -0.1634717215 C 2.7334984499 2.3966026624 -0.0356414737 C 2.0048671184 3.3495004001 0.0473942392 18 # ORCA AIMD Position Step 76, t=76.00 fs, E_Pot=-685.23042512 Hartree, Unit is Angstrom C 0.7475442664 3.7428737608 0.2493503171 C -0.4630424494 3.7449576084 0.4024682914 C -1.7711473928 3.3064892365 0.3854466243 C -2.6427955960 2.4501676308 0.3391784338 C -3.2873028017 1.3097799995 0.0188093450 C -3.4042155817 0.1335414366 -0.1510547510 C -3.3866067775 -1.2437200476 -0.2369140704 C -2.8542754786 -2.3355484113 -0.2655265927 C -1.8197811083 -3.1803635155 -0.2334756651 C -0.7269051016 -3.7352554535 -0.1862198103 C 0.6247629832 -3.8433261484 -0.1959687878 C 1.7376946338 -3.3975428166 -0.1157649446 C 2.7507635246 -2.4841978837 0.0149279159 C 3.1420333548 -1.3658619155 0.0808913649 C 3.4098335400 -0.0169804270 0.0642369077 C 3.1815153727 1.1409541106 -0.1642499773 C 2.7377492816 2.3972651926 -0.0343043369 C 2.0078553781 3.3518556460 0.0483778825 18 # ORCA AIMD Position Step 77, t=77.00 fs, E_Pot=-685.23315933 Hartree, Unit is Angstrom C 0.7430344221 3.7445144331 0.2579137709 C -0.4650315511 3.7537785097 0.4080376721 C -1.7659465807 3.3114635622 0.3839963684 C -2.6403187766 2.4525787163 0.3442724736 C -3.2915727401 1.3136936787 0.0255203303 C -3.4013300627 0.1292654368 -0.1509063990 C -3.3799954379 -1.2409779204 -0.2432712743 C -2.8581984247 -2.3330499659 -0.2719593256 C -1.8249525075 -3.1881097361 -0.2379903897 C -0.7303774700 -3.7400308223 -0.1895600599 C 0.6242411613 -3.8435923619 -0.1989325655 C 1.7359351848 -3.4026750239 -0.1142359001 C 2.7552881123 -2.4940957674 0.0154796654 C 3.1391423366 -1.3598214665 0.0778799026 C 3.4057064216 -0.0204965220 0.0626312889 C 3.1844154914 1.1402830191 -0.1645405867 C 2.7427233204 2.3976309129 -0.0334214909 C 2.0106476010 3.3542802789 0.0494893052 18 # ORCA AIMD Position Step 78, t=78.00 fs, E_Pot=-685.23532116 Hartree, Unit is Angstrom C 0.7376921824 3.7468533880 0.2666468189 C -0.4674947771 3.7624972602 0.4133996544 C -1.7605051739 3.3159054749 0.3827862783 C -2.6372583798 2.4559871768 0.3489366114 C -3.2955458922 1.3183454155 0.0327012635 C -3.3992619005 0.1231124343 -0.1509074479 C -3.3733505168 -1.2369512542 -0.2496866732 C -2.8619781742 -2.3304452207 -0.2783166720 C -1.8291648750 -3.1970389261 -0.2424981008 C -0.7346632490 -3.7443748537 -0.1931687159 C 0.6224485917 -3.8441627639 -0.2017820729 C 1.7357945166 -3.4072264410 -0.1125221428 C 2.7586703900 -2.5054003313 0.0158709237 C 3.1373367930 -1.3522144871 0.0749199245 C 3.4013590360 -0.0257706091 0.0607527756 C 3.1877620744 1.1405470791 -0.1643350786 C 2.7482485957 2.3978413518 -0.0329779875 C 2.0130611394 3.3566884179 0.0507730862 18 # ORCA AIMD Position Step 79, t=79.00 fs, E_Pot=-685.23579953 Hartree, Unit is Angstrom C 0.7321839632 3.7497883493 0.2754236167 C -0.4705103376 3.7711097945 0.4185623397 C -1.7551340888 3.3196686867 0.3818458201 C -2.6335979426 2.4603644148 0.3531361542 C -3.2992263728 1.3229766360 0.0402111315 C -3.3979260493 0.1162635153 -0.1509081535 C -3.3668079919 -1.2316872655 -0.2561410435 C -2.8652664318 -2.3282123997 -0.2845875727 C -1.8327595161 -3.2068474305 -0.2470067595 C -0.7395135428 -3.7483439842 -0.1970351623 C 0.6192817634 -3.8450620045 -0.2045042802 C 1.7372616076 -3.4111728254 -0.1106370806 C 2.7613186955 -2.5169111489 0.0161677846 C 3.1361330662 -1.3446281903 0.0719672094 C 3.3968430843 -0.0321820031 0.0585602939 C 3.1915766760 1.1415569837 -0.1636105536 C 2.7541230379 2.3980881066 -0.0329413020 C 2.0149206130 3.3589814833 0.0522745756 18 # ORCA AIMD Position Step 80, t=80.00 fs, E_Pot=-685.23458994 Hartree, Unit is Angstrom C 0.7271359666 3.7532170216 0.2841367773 C -0.4741260152 3.7796366471 0.4235427805 C -1.7500578402 3.3226989863 0.3812021492 C -2.6294229545 2.4655604967 0.3568348659 C -3.3026068596 1.3268701379 0.0479193348 C -3.3972340381 0.1099767240 -0.1507413875 C -3.3604317619 -1.2254300709 -0.2626370025 C -2.8677715838 -2.3267237271 -0.2907701537 C -1.8362306539 -3.2171639106 -0.2515386660 C -0.7445632753 -3.7520620939 -0.2011467803 C 0.6148860009 -3.8462312737 -0.2070735108 C 1.7400354013 -3.4146213394 -0.1086169027 C 2.7636522260 -2.5274954949 0.0164318417 C 3.1350712734 -1.3386161952 0.0689816005 C 3.3922072707 -0.0389501206 0.0559990557 C 3.1959011946 1.1430095865 -0.1623375764 C 2.7601374956 2.3985843775 -0.0332661998 C 2.0160788194 3.3610523121 0.0540366058 18 # ORCA AIMD Position Step 81, t=81.00 fs, E_Pot=-685.23262724 Hartree, Unit is Angstrom C 0.7230482063 3.7570491318 0.2927051733 C -0.4783137283 3.7881201085 0.4283586418 C -1.7454114173 3.3250236820 0.3808805313 C -2.6249207814 2.4713123566 0.3599922949 C -3.3056475888 1.3294951967 0.0557303297 C -3.3971116472 0.1053916400 -0.1502492128 C -3.3542053486 -1.2185999918 -0.2691954522 C -2.8692981719 -2.3261868308 -0.2968702740 C -1.8401218939 -3.2276129705 -0.2561263312 C -0.7494113646 -3.7556858297 -0.2054909066 C 0.6096144347 -3.8475457286 -0.2094529214 C 1.7436065556 -3.4177727931 -0.1065134330 C 2.7660149738 -2.5362752914 0.0167089135 C 3.1337904602 -1.3354476731 0.0659337204 C 3.3874934180 -0.0452869494 0.0530115946 C 3.2007794887 1.1445709903 -0.1604848308 C 2.7660929686 2.3995388254 -0.0339036200 C 2.0164331832 3.3627874050 0.0560981756 18 # ORCA AIMD Position Step 82, t=82.00 fs, E_Pot=-685.23116815 Hartree, Unit is Angstrom C 0.7202327894 3.7612137529 0.3010775539 C -0.4829218524 3.7966169377 0.4330197594 C -1.7412592840 3.3267299305 0.3809037907 C -2.6203633051 2.4772679395 0.3625636479 C -3.3082697965 1.3305783596 0.0635928093 C -3.3975063913 0.1033995919 -0.1493020667 C -3.3480445993 -1.2117402443 -0.2758476706 C -2.8697614692 -2.3266246547 -0.3028972315 C -1.8449177554 -3.2378726219 -0.2608050513 C -0.7537082275 -3.7593651577 -0.2100575853 C 0.6039622349 -3.8488402530 -0.2115968361 C 1.7473618972 -3.4208718261 -0.1043872820 C 2.7686289489 -2.5427033686 0.0170251905 C 3.1320642151 -1.3359683396 0.0628070361 C 3.3827335560 -0.0505359722 0.0495498178 C 3.2062420794 1.1459465868 -0.1580280498 C 2.7718083430 2.4011402287 -0.0348051640 C 2.0159322382 3.3640685610 0.0584917069 18 # ORCA AIMD Position Step 83, t=83.00 fs, E_Pot=-685.23111077 Hartree, Unit is Angstrom C 0.7187916199 3.7656579148 0.3092239998 C -0.4876538919 3.8051844876 0.4375207653 C -1.7376204622 3.3279388869 0.3812911625 C -2.6160806249 2.4830183345 0.3645016075 C -3.3103563640 1.3301292007 0.0714965849 C -3.3983892907 0.1045401063 -0.1478166764 C -3.3418265037 -1.2054290514 -0.2826206457 C -2.8691817974 -2.3278928327 -0.3088574968 C -1.8509432275 -3.2477135350 -0.2656024862 C -0.7572323897 -3.7632038942 -0.2148374904 C 0.5984918543 -3.8499354841 -0.2134544754 C 1.7506897981 -3.4241551462 -0.1023000947 C 2.7715627365 -2.5465880328 0.0173843242 C 3.1298201931 -1.3405138020 0.0596003298 C 3.3779450616 -0.0542748121 0.0455836924 C 3.2122915893 1.1469259420 -0.1549539181 C 2.7771272404 2.4035351281 -0.0359267935 C 2.0145705294 3.3647807143 0.0612410877 18 # ORCA AIMD Position Step 84, t=84.00 fs, E_Pot=-685.23255504 Hartree, Unit is Angstrom C 0.7186138089 3.7703497480 0.3171271932 C -0.4920830006 3.8138680788 0.4418390997 C -1.7345075891 3.3287702172 0.3820561347 C -2.6124120568 2.4881596682 0.3657670184 C -3.3117707799 1.3283941395 0.0794538196 C -3.3997462079 0.1089546395 -0.1457668254 C -3.3354222509 -1.2001872039 -0.2895213859 C -2.8676774200 -2.3297047780 -0.3147477061 C -1.8582756320 -3.2570334195 -0.2705297106 C -0.7599589788 -3.7672252612 -0.2198190614 C 0.5937702778 -3.8506652192 -0.2149747336 C 1.7530519257 -3.4278219202 -0.1003103271 C 2.7747430175 -2.5480603122 0.0177712490 C 3.1271331637 -1.3488944154 0.0563273906 C 3.3731343387 -0.0563711665 0.0411122047 C 3.2188921980 1.1474070057 -0.1512701432 C 2.7819028877 2.4068352286 -0.0372255010 C 2.0124214164 3.3647945423 0.0643515089 18 # ORCA AIMD Position Step 85, t=85.00 fs, E_Pot=-685.23477643 Hartree, Unit is Angstrom C 0.7194257763 3.7752697956 0.3247755692 C -0.4957110605 3.8226906339 0.4459401173 C -1.7319345129 3.3293248681 0.3832040000 C -2.6096599327 2.4923403869 0.3663356905 C -3.3123694382 1.3258620093 0.0875020857 C -3.4015744861 0.1163148632 -0.1431994194 C -3.3287285291 -1.1963697032 -0.2965276354 C -2.8654374691 -2.3316945995 -0.3205573558 C -1.8667241232 -3.2658609793 -0.2755782168 C -0.7620636149 -3.7713684460 -0.2249889677 C 0.5902836707 -3.8508961537 -0.2161141607 C 1.7540679825 -3.4319934911 -0.0984639874 C 2.7779351701 -2.5476129707 0.0181519833 C 3.1242263224 -1.3603702614 0.0530156730 C 3.3682942578 -0.0569879288 0.0361624689 C 3.2259667599 1.1474079506 -0.1470038242 C 2.7860263316 2.4110776346 -0.0386635621 C 2.0095993783 3.3640031603 0.0678145865 18 # ORCA AIMD Position Step 86, t=86.00 fs, E_Pot=-685.23667008 Hartree, Unit is Angstrom C 0.7208598568 3.7804142068 0.3321667313 C -0.4980623591 3.8316550133 0.4497894900 C -1.7299242166 3.3296669530 0.3847324338 C -2.6080336874 2.4953242041 0.3662081746 C -3.3120243811 1.3231998549 0.0957052424 C -3.4038777876 0.1258613219 -0.1402335282 C -3.3216832883 -1.1941020148 -0.3035920294 C -2.8626912277 -2.3334791010 -0.3262769708 C -1.8758700078 -3.2743497248 -0.2807278855 C -0.7638847040 -3.7755071595 -0.2303368670 C 0.5883595817 -3.8505484599 -0.2168457157 C 1.7535612043 -3.4367037386 -0.0967877360 C 2.7807739165 -2.5460700788 0.0184801994 C 3.1214393756 -1.3737428451 0.0496986055 C 3.3634077749 -0.0565295032 0.0307832090 C 3.2334077864 1.1470656294 -0.1421984060 C 2.7894401373 2.4162191780 -0.0402091069 C 2.0062475798 3.3623329012 0.0716120176 18 # ORCA AIMD Position Step 87, t=87.00 fs, E_Pot=-685.23747517 Hartree, Unit is Angstrom C 0.7225447496 3.7857928352 0.3393071355 C -0.4987823146 3.8407434090 0.4533628272 C -1.7285002620 3.3298216837 0.3866340969 C -2.6076173503 2.4970231752 0.3654125528 C -3.3106382086 1.3211687251 0.1041512983 C -3.4066628583 0.1365186197 -0.1370465582 C -3.3142742502 -1.1932675358 -0.3106509056 C -2.8596667443 -2.3347255985 -0.3319051100 C -1.8851654150 -3.2827362228 -0.2859553097 C -0.7658303862 -3.7794872573 -0.2358582145 C 0.5880979094 -3.8496075383 -0.2171638766 C 1.7515799183 -3.4418983186 -0.0952841186 C 2.7828060924 -2.5445098852 0.0187054259 C 3.1191843045 -1.3875181464 0.0464063470 C 3.3584536714 -0.0555461194 0.0250345579 C 3.2410914649 1.1466189422 -0.1369068472 C 2.7921528953 2.4221296620 -0.0418383011 C 2.0025039780 3.3597592924 0.0757240934 18 # ORCA AIMD Position Step 88, t=88.00 fs, E_Pot=-685.23729395 Hartree, Unit is Angstrom C 0.7241813878 3.7914226876 0.3462058433 C -0.4977060648 3.8499138043 0.4566492725 C -1.7276767300 3.3297798602 0.3888997371 C -2.6083588651 2.4975084059 0.3640030404 C -3.3081573624 1.3205000559 0.1129355203 C -3.4099360271 0.1470828545 -0.1338474439 C -3.3065410042 -1.1935471229 -0.3176312724 C -2.8565521605 -2.3352062588 -0.3374494003 C -1.8940471422 -3.2912802056 -0.2912412311 C -0.7682737505 -3.7831622604 -0.2415529889 C 0.5893363892 -3.8481302592 -0.2170874108 C 1.7483824850 -3.4474460120 -0.0939329371 C 2.7835604109 -2.5441098380 0.0187817482 C 3.1178830062 -1.4001357529 0.0431617026 C 3.3534153502 -0.0546161872 0.0189778662 C 3.2488899145 1.1463706345 -0.1311843604 C 2.7942434170 2.4285930282 -0.0435349749 C 1.9984725735 3.3563189211 0.0801361591 18 # ORCA AIMD Position Step 89, t=89.00 fs, E_Pot=-685.23701162 Hartree, Unit is Angstrom C 0.7255996202 3.7973182226 0.3528654735 C -0.4948983482 3.8590950600 0.4596520990 C -1.7274400804 3.3295167644 0.3915195026 C -2.6100810862 2.4969960233 0.3620579215 C -3.3045856320 1.3217472325 0.1221297463 C -3.4136955470 0.1564351652 -0.1308403303 C -3.2985729738 -1.1944813590 -0.3244557101 C -2.8534667749 -2.3348347175 -0.3429249995 C -1.9020403429 -3.3002001108 -0.2965723668 C -0.7714595897 -3.7864237137 -0.2474205685 C 0.5916447117 -3.8462427044 -0.2166587549 C 1.7444046323 -3.4531557414 -0.0926942020 C 2.7826354299 -2.5459063068 0.0186752300 C 3.1178915359 -1.4102498902 0.0399763172 C 3.3482868418 -0.0542397485 0.0126689509 C 3.2566797586 1.1466315709 -0.1250828831 C 2.7958537975 2.4353187721 -0.0452895495 C 1.9942033337 3.3521113012 0.0848419692 18 # ORCA AIMD Position Step 90, t=90.00 fs, E_Pot=-685.23745132 Hartree, Unit is Angstrom C 0.7267780751 3.8034834185 0.3592768412 C -0.4906545276 3.8681818589 0.4623845105 C -1.7277363248 3.3290122074 0.3944828944 C -2.6125030001 2.4958274762 0.3596755272 C -3.3000023761 1.3251309188 0.1317439180 C -3.4179169680 0.1637434889 -0.1281822548 C -3.2905026004 -1.1955388172 -0.3310458878 C -2.8504479775 -2.3336755516 -0.3483479765 C -1.9088296835 -3.3096201575 -0.3019432175 C -0.7754531626 -3.7892184009 -0.2534519697 C 0.5943642740 -3.8441330661 -0.2159428384 C 1.7402015232 -3.4588013120 -0.0915136078 C 2.7798024349 -2.5505166689 0.0183720547 C 3.1194125397 -1.4170205751 0.0368462326 C 3.3430803492 -0.0547470346 0.0061567014 C 3.2643468764 1.1476533508 -0.1186529735 C 2.7971701420 2.4419659187 -0.0470937001 C 1.9896959980 3.3472901277 0.0898422340 18 # ORCA AIMD Position Step 91, t=91.00 fs, E_Pot=-685.23859326 Hartree, Unit is Angstrom C 0.7278419787 3.8099025366 0.3654133163 C -0.4854764894 3.8770377329 0.4648675460 C -1.7284557438 3.3282735919 0.3977762009 C -2.6152725657 2.4944333498 0.3569724249 C -3.2945768879 1.3304369384 0.1416953690 C -3.4225400488 0.1685939150 -0.1259530861 C -3.2824930038 -1.1961762387 -0.3373229741 C -2.8474535205 -2.3319332988 -0.3537327262 C -1.9143050032 -3.3195333135 -0.3073522535 C -0.7801131785 -3.7915582523 -0.2596246551 C 0.5966896884 -3.8420263399 -0.2150201350 C 1.7363669199 -3.4641564824 -0.0903323459 C 2.7750784646 -2.5579366457 0.0178787962 C 3.1224372537 -1.4203029389 0.0337565045 C 3.3378268555 -0.0562469216 -0.0005177097 C 3.2717870056 1.1495736044 -0.1119418399 C 2.7984038113 2.4481676009 -0.0489396856 C 1.9849074369 3.3420508321 0.0951420533 18 # ORCA AIMD Position Step 92, t=92.00 fs, E_Pot=-685.23952496 Hartree, Unit is Angstrom C 0.7290241639 3.8165418561 0.3712367909 C -0.4800038593 3.8855108948 0.4671282065 C -1.7294323507 3.3273518323 0.4013833166 C -2.6180112153 2.4932867570 0.3540760710 C -3.2885703183 1.3370031220 0.1518024169 C -3.4274605895 0.1710411512 -0.1241376067 C -3.2747126835 -1.1959079865 -0.3432140319 C -2.8443790369 -2.3299063729 -0.3590899766 C -1.9185715852 -3.3298016704 -0.3128046290 C -0.7851190632 -3.7935168560 -0.2659027469 C 0.5978055925 -3.8401512401 -0.2139778198 C 1.7334145155 -3.4690454280 -0.0890983795 C 2.7687547367 -2.5675089036 0.0172200785 C 3.1267347372 -1.4206640538 0.0306861509 C 3.3325755909 -0.0586078202 -0.0073194810 C 3.2789123513 1.1523803948 -0.1049969950 C 2.7997518172 2.4535819264 -0.0508131436 C 1.9797878594 3.3365944245 0.1007443467 18 # ORCA AIMD Position Step 93, t=93.00 fs, E_Pot=-685.23931146 Hartree, Unit is Angstrom C 0.7305916317 3.8233609517 0.3767105521 C -0.4749159149 3.8934525419 0.4691974981 C -1.7304511866 3.3263444816 0.4052866479 C -2.6203503531 2.4928641005 0.3511154471 C -3.2823136081 1.3438398381 0.1618146285 C -3.4325428014 0.1715196264 -0.1226394066 C -3.2673050111 -1.1943726098 -0.3486587852 C -2.8410960933 -2.3279118106 -0.3644294583 C -1.9219141028 -3.3401878344 -0.3183131933 C -0.7900310878 -3.7952180455 -0.2722448748 C 0.5970400145 -3.8386964258 -0.2128924374 C 1.7316638836 -3.4733868106 -0.0877769084 C 2.7613373242 -2.5781055684 0.0164312567 C 3.1319112484 -1.4191857289 0.0276097293 C 3.3273862801 -0.0614905520 -0.0142215891 C 3.2856550958 1.1559110690 -0.0978639761 C 2.8013703777 2.4579351510 -0.0526912756 C 1.9743132816 3.3310907840 0.1066459029 18 # ORCA AIMD Position Step 94, t=94.00 fs, E_Pot=-685.23778715 Hartree, Unit is Angstrom C 0.7327646318 3.8303241032 0.3818104637 C -0.4708250989 3.9007304451 0.4711056133 C -1.7312548848 3.3253990891 0.4094709837 C -2.6219879819 2.4935796513 0.3482066082 C -3.2761644832 1.3498284891 0.1714591250 C -3.4376334950 0.1706898620 -0.1213077168 C -3.2603620460 -1.1913789797 -0.3536157485 C -2.8374869484 -2.3262110207 -0.3697623721 C -1.9247333206 -3.3504001373 -0.3239004391 C -0.7943697979 -3.7968156455 -0.2786100776 C 0.5939895412 -3.8377800784 -0.2118194017 C 1.7311570485 -3.4772192619 -0.0863591620 C 2.7534493961 -2.5884082428 0.0155508143 C 3.1375006201 -1.4171591304 0.0245014429 C 3.3223230463 -0.0644341140 -0.0212012725 C 3.2919662819 1.1598955082 -0.0905883078 C 2.8033458567 2.4610579447 -0.0545376961 C 1.9685190437 3.3256432234 0.1128337030 18 # ORCA AIMD Position Step 95, t=95.00 fs, E_Pot=-685.23560430 Hartree, Unit is Angstrom C 0.7356472943 3.8374092160 0.3865341360 C -0.4681843626 3.9072381189 0.4728769069 C -1.7315616056 3.3247078570 0.4139244079 C -2.6227405294 2.4957102453 0.3454404354 C -3.2704464898 1.3539460212 0.1804893962 C -3.4425784307 0.1692634704 -0.1199739944 C -3.2539058861 -1.1869351815 -0.3580667683 C -2.8334731145 -2.3249458172 -0.3751005531 C -1.9274718929 -3.3601376215 -0.3295983637 C -0.7976980994 -3.7984681173 -0.2849602797 C 0.5885927022 -3.8374301478 -0.2107823906 C 1.7316284470 -3.4807053562 -0.0848682079 C 2.7457198952 -2.5971778812 0.0146133225 C 3.1430589694 -1.4157835826 0.0213380045 C 3.3174481370 -0.0669531157 -0.0282368770 C 3.2978141373 1.1640109295 -0.0832185140 C 2.8056794113 2.4628944746 -0.0563011295 C 1.9625165623 3.3202717319 0.1192826968 18 # ORCA AIMD Position Step 96, t=96.00 fs, E_Pot=-685.23377904 Hartree, Unit is Angstrom C 0.7391749173 3.8446088235 0.3908997218 C -0.4672220082 3.9128983195 0.4745293884 C -1.7310916280 3.3244889651 0.4186393233 C -2.6225649803 2.4993489500 0.3428723867 C -3.2653930027 1.3554423400 0.1887211994 C -3.4472434481 0.1678652420 -0.1184883047 C -3.2478904849 -1.1812471378 -0.3620097811 C -2.8290341852 -2.3241063071 -0.3804554336 C -1.9305201343 -3.3691361096 -0.3354406643 C -0.7997099275 -3.8003094843 -0.2912670379 C 0.5811245232 -3.8375918353 -0.2097713171 C 1.7325625460 -3.4840934474 -0.0833494632 C 2.7386923804 -2.6034235843 0.0136423501 C 3.1482278691 -1.4159716625 0.0180970510 C 3.3128186900 -0.0686365046 -0.0353022590 C 3.3031768100 1.1679323262 -0.0758040104 C 2.8082878434 2.4634995087 -0.0579155292 C 1.9564954734 3.3149119250 0.1259493041 18 # ORCA AIMD Position Step 97, t=97.00 fs, E_Pot=-685.23297189 Hartree, Unit is Angstrom C 0.7430959367 3.8519348693 0.3949408516 C -0.4679183207 3.9176612303 0.4760642845 C -1.7295845475 3.3249568851 0.4236051304 C -2.6215722131 2.5043770912 0.3405311389 C -3.2611212037 1.3539507266 0.1960470124 C -3.4515191499 0.1669455952 -0.1167412412 C -3.2422167169 -1.1746853603 -0.3654560968 C -2.8242149789 -2.3235382333 -0.3858334165 C -1.9341333208 -3.3772030798 -0.3414556503 C -0.8003049946 -3.8024200612 -0.2975113528 C 0.5721367092 -3.8381474058 -0.2087516943 C 1.7333061403 -3.4876552327 -0.0818626314 C 2.7327579997 -2.6065029435 0.0126494778 C 3.1527670648 -1.4182419695 0.0147578156 C 3.3084880530 -0.0692096505 -0.0423645104 C 3.3080325533 1.1713646293 -0.0684002743 C 2.8110160440 2.4630081336 -0.0593018428 C 1.9507200884 3.3094391791 0.1327825678 18 # ORCA AIMD Position Step 98, t=98.00 fs, E_Pot=-685.23320641 Hartree, Unit is Angstrom C 0.7470108957 3.8593921272 0.3986995600 C -0.4700143273 3.9215102777 0.4774805029 C -1.7268600349 3.3262875050 0.4288068920 C -2.6199832781 2.5104852409 0.3384190848 C -3.2576077445 1.3495330084 0.2024317334 C -3.4553359364 0.1667340538 -0.1146781850 C -3.2367613222 -1.1677370013 -0.3684215922 C -2.8191159017 -2.3229702000 -0.3912333611 C -1.9383835859 -3.3842267834 -0.3476569966 C -0.7996305525 -3.8048157478 -0.3036825423 C 0.5623703219 -3.8389514572 -0.2076768657 C 1.7332115526 -3.4916217614 -0.0804705033 C 2.7281056409 -2.6061501638 0.0116356799 C 3.1565588119 -1.4226936644 0.0113103158 C 3.3044996182 -0.0685848386 -0.0493719777 C 3.3123645111 1.1740601978 -0.0610759310 C 2.8136684764 2.4616171180 -0.0603754696 C 1.9454796131 3.3037065191 0.1397087749 18 # ORCA AIMD Position Step 99, t=99.00 fs, E_Pot=-685.23387612 Hartree, Unit is Angstrom C 0.7504393061 3.8669748531 0.4022163535 C -0.4730526747 3.9244669270 0.4787720222 C -1.7228615551 3.3285753544 0.4342187296 C -2.6180813489 2.5172334312 0.3365257173 C -3.2547095935 1.3426597921 0.2079129130 C -3.4586612610 0.1672253851 -0.1123052029 C -3.2313941428 -1.1609446312 -0.3709284321 C -2.8138778250 -2.3220648034 -0.3966441400 C -1.9431450819 -3.3901845745 -0.3540416841 C -0.7980950110 -3.8074443037 -0.3097795476 C 0.5526548279 -3.8398587384 -0.2064946791 C 1.7317583692 -3.4961280942 -0.0792250414 C 2.7246983670 -2.6025021888 0.0105899701 C 3.1596098090 -1.4290144502 0.0077477361 C 3.3008904690 -0.0668562950 -0.0562580454 C 3.3161589776 1.1758290641 -0.0539088678 C 2.8160309624 2.4595578059 -0.0610494357 C 1.9410526319 3.2975744548 0.1466460079 18 # ORCA AIMD Position Step 100, t=100.00 fs, E_Pot=-685.23419250 Hartree, Unit is Angstrom C 0.7529173467 3.8746601457 0.4055245543 C -0.4764538389 3.9265966926 0.4799339090 C -1.7176919664 3.3318036877 0.4398014202 C -2.6161404805 2.5241392655 0.3348405760 C -3.2521931457 1.3341275143 0.2125927052 C -3.4614988038 0.1681911275 -0.1096860024 C -3.2260000180 -1.1548208106 -0.3730054660 C -2.8086543426 -2.3204820874 -0.4020501536 C -1.9481275992 -3.3951329775 -0.3605967741 C -0.7963136378 -3.8102024895 -0.3158116350 C 0.5437899433 -3.8407483567 -0.2051538614 C 1.7286454159 -3.5011781215 -0.0781569885 C 2.7222705422 -2.5960942486 0.0094914376 C 3.1620430462 -1.4365391804 0.0040582943 C 3.2976928231 -0.0642732283 -0.0629487836 C 3.3194073664 1.1765555729 -0.0469783644 C 2.8179050831 2.4570603547 -0.0612424908 C 1.9376522494 3.2909443229 0.1535217358 18 # ORCA AIMD Position Step 101, t=101.00 fs, E_Pot=-685.23352305 Hartree, Unit is Angstrom C 0.7540868977 3.8823970425 0.4086442162 C -0.4796011248 3.9280095875 0.4809675882 C -1.7116320551 3.3358256143 0.4455073992 C -2.6143551676 2.5307799480 0.3333596254 C -3.2497736860 1.3249268653 0.2166275438 C -3.4638868391 0.1692261209 -0.1069322487 C -3.2204915025 -1.1497822546 -0.3746847169 C -2.8035839675 -2.3179372854 -0.4074404405 C -1.9529508122 -3.3991854479 -0.3673063385 C -0.7950015045 -3.8129621077 -0.3218003987 C 0.5364439533 -3.8415436096 -0.2036166860 C 1.7238197646 -3.5066454726 -0.0772735802 C 2.7203626104 -2.5877950516 0.0083171385 C 3.1640828125 -1.4443424279 0.0002321058 C 3.2949388185 -0.0611910411 -0.0693766350 C 3.3221054247 1.1762044779 -0.0403584672 C 2.8191349437 2.4543287170 -0.0608817264 C 1.9353814053 3.2837848166 0.1602829059 18 # ORCA AIMD Position Step 102, t=102.00 fs, E_Pot=-685.23186408 Hartree, Unit is Angstrom C 0.7537682127 3.8901091097 0.4115809353 C -0.4819169277 3.9288522481 0.4818814416 C -1.7051175474 3.3403808738 0.4512829236 C -2.6128072810 2.5368465717 0.3320933878 C -3.2471589123 1.3160986619 0.2201994488 C -3.4658875743 0.1698333413 -0.1041797780 C -3.2148188513 -1.1461108139 -0.3759985531 C -2.7987639199 -2.3142496727 -0.4128094983 C -1.9572312685 -3.4024699599 -0.3741595959 C -0.7948459915 -3.8156015063 -0.3277777476 C 0.5310541351 -3.8422203665 -0.2018605212 C 1.7174658287 -3.5123031560 -0.0765569958 C 2.7183872435 -2.5786942451 0.0070425253 C 3.1660268094 -1.4513473354 -0.0037521636 C 3.2926543039 -0.0580182150 -0.0754842369 C 3.3242602244 1.1748160368 -0.0341093737 C 2.8196296207 2.4515027839 -0.0599113371 C 1.9342060432 3.2761476579 0.1669117351 18 # ORCA AIMD Position Step 103, t=103.00 fs, E_Pot=-685.22978981 Hartree, Unit is Angstrom C 0.7519985924 3.8976893209 0.4143230020 C -0.4829428632 3.9292911284 0.4826917872 C -1.6986871929 3.3451314503 0.4570711200 C -2.6114646275 2.5421655080 0.3310681216 C -3.2440865203 1.3085834009 0.2234855793 C -3.4675665576 0.1695298925 -0.1015620087 C -3.2089785267 -1.1439230541 -0.3769741794 C -2.7942309014 -2.3093820285 -0.4181617218 C -1.9606594091 -3.4050891433 -0.3811552330 C -0.7963773011 -3.8180296051 -0.3337758598 C 0.5277582003 -3.8428114160 -0.1998866859 C 1.7099687619 -3.5178538115 -0.0759670236 C 2.7157233827 -2.5699368095 0.0056470229 C 3.1681957860 -1.4564869416 -0.0079233693 C 3.2908646022 -0.0551745866 -0.0812305750 C 3.3258811061 1.1725094862 -0.0282766144 C 2.8193707084 2.4486399287 -0.0582916587 C 1.9339539456 3.2681737225 0.1734269839 18 # ORCA AIMD Position Step 104, t=104.00 fs, E_Pot=-685.22812647 Hartree, Unit is Angstrom C 0.7490377169 3.9050027823 0.4168428715 C -0.4824020596 3.9294895927 0.4834219837 C -1.6929079951 3.3497149982 0.4628157486 C -2.6102085562 2.5466795224 0.3303239738 C -3.2403571463 1.3030907263 0.2266203808 C -3.4689684640 0.1679648609 -0.0991771353 C -3.2030183712 -1.1431625804 -0.3776296751 C -2.7899515980 -2.3034659217 -0.4235105162 C -1.9630570645 -3.4070873714 -0.3883026808 C -0.7998725482 -3.8202030396 -0.3398153061 C 0.5263559210 -3.8434075254 -0.1977282008 C 1.7018753018 -3.5229603934 -0.0754456680 C 2.7118195692 -2.5625211450 0.0041162301 C 3.1708642052 -1.4588880473 -0.0123133823 C 3.2895967922 -0.0530538704 -0.0865880975 C 3.3269765939 1.1694701593 -0.0228949546 C 2.8184132244 2.4457070356 -0.0559987722 C 1.9343339321 3.2600895406 0.1798777501 18 # ORCA AIMD Position Step 105, t=105.00 fs, E_Pot=-685.22737663 Hartree, Unit is Angstrom C 0.7453537801 3.9118901060 0.4190985906 C -0.4802435520 3.9295894719 0.4841012055 C -1.6883036110 3.3537951178 0.4684608859 C -2.6088762023 2.5504064040 0.3299080495 C -3.2358576936 1.3000057731 0.2296659332 C -3.4700982588 0.1650308926 -0.0970612540 C -3.1970410439 -1.1436126053 -0.3779715302 C -2.7858259793 -2.2968130671 -0.4288749378 C -1.9644095904 -3.4084307907 -0.3956157967 C -0.8053073137 -3.8221349794 -0.3458936651 C 0.5263304605 -3.8441484906 -0.1954499971 C 1.6938497777 -3.5272704580 -0.0749237770 C 2.7062962825 -2.5571046130 0.0024405624 C 3.1741800294 -1.4580636336 -0.0169483746 C 3.2888817897 -0.0519848749 -0.0915384053 C 3.3275523336 1.1659276502 -0.0179944349 C 2.8168725003 2.4425952683 -0.0530233804 C 1.9349739958 3.2521918428 0.1863294700 18 # ORCA AIMD Position Step 106, t=106.00 fs, E_Pot=-685.22737428 Hartree, Unit is Angstrom C 0.7415882373 3.9181756278 0.4210374449 C -0.4766759565 3.9296911874 0.4847637783 C -1.6852728211 3.3571137413 0.4739512545 C -2.6073080332 2.5533949477 0.3298684294 C -3.2305773161 1.2993442764 0.2325930999 C -3.4709081851 0.1609195849 -0.0951740006 C -3.1912043959 -1.1449113456 -0.3779942106 C -2.7816978957 -2.2899061433 -0.4342750782 C -1.9648776369 -3.4090036271 -0.4031067495 C -0.8123466793 -3.8238982210 -0.3519760742 C 0.5269199307 -3.8452065291 -0.1931483383 C 1.6866076392 -3.5304453272 -0.0743284709 C 2.6990294594 -2.5538611973 0.0006142796 C 3.1781001118 -1.4540534027 -0.0218375531 C 3.2887544590 -0.0521944362 -0.0960669072 C 3.3276106666 1.1621276000 -0.0136054876 C 2.8149032134 2.4391469728 -0.0493707713 C 1.9354705481 3.2448208772 0.1928468219 18 # ORCA AIMD Position Step 107, t=107.00 fs, E_Pot=-685.22750930 Hartree, Unit is Angstrom C 0.7384859978 3.9236866189 0.4226043545 C -0.4721547243 3.9298429016 0.4854480607 C -1.6840245253 3.3595333382 0.4792384133 C -2.6053874957 2.5556911971 0.3302450318 C -3.2246030633 1.3007737966 0.2352908307 C -3.4713019293 0.1561060744 -0.0934029041 C -3.1857041769 -1.1465949359 -0.3776824747 C -2.7773768038 -2.2833451677 -0.4397328425 C -1.9647813165 -3.4086258187 -0.4107858816 C -0.8203958259 -3.8256215631 -0.3579992219 C 0.5272597768 -3.8467576540 -0.1909356762 C 1.6808063804 -3.5322023924 -0.0735944099 C 2.6901754264 -2.5524514292 -0.0013687649 C 3.1823750672 -1.4474510502 -0.0269685978 C 3.2892502149 -0.0537681875 -0.1001629960 C 3.3271546137 1.1582936467 -0.0097575908 C 2.8126657568 2.4351959992 -0.0450562340 C 1.9354481653 3.2383104215 0.1994815780 18 # ORCA AIMD Position Step 108, t=108.00 fs, E_Pot=-685.22733878 Hartree, Unit is Angstrom C 0.7367906965 3.9282762538 0.4237520007 C -0.4673055658 3.9300403328 0.4861948806 C -1.6845458414 3.3610600283 0.4842894728 C -2.6030699266 2.5573133260 0.3310634466 C -3.2180936664 1.3037085095 0.2375962761 C -3.4711506770 0.1512568481 -0.0915861327 C -3.1807421266 -1.1481695200 -0.3770157455 C -2.7726700961 -2.2777490844 -0.4452752221 C -1.9645459243 -3.4070874599 -0.4186672264 C -0.8287066627 -3.8274767471 -0.3638857994 C 0.5265699579 -3.8489450956 -0.1889181249 C 1.6769083897 -3.5323612028 -0.0726763821 C 2.6801211277 -2.5521319573 -0.0035185950 C 3.1865977956 -1.4392802369 -0.0323110200 C 3.2904011952 -0.0566283839 -0.1038234929 C 3.3261913455 1.1545887557 -0.0064743828 C 2.8102842715 2.4306098908 -0.0400936025 C 1.9346218686 3.2329289089 0.2062661302 18 # ORCA AIMD Position Step 109, t=109.00 fs, E_Pot=-685.22699298 Hartree, Unit is Angstrom C 0.7371184345 3.9318386402 0.4244500438 C -0.4627962416 3.9302370036 0.4870432510 C -1.6866148414 3.3618374130 0.4890922804 C -2.6003936398 2.5582352360 0.3323325456 C -3.2112431793 1.3074475023 0.2393311179 C -3.4703151148 0.1470980390 -0.0895447847 C -3.1764915293 -1.1491987514 -0.3759730440 C -2.7674268711 -2.2736370501 -0.4509331151 C -1.9646120348 -3.4041969785 -0.4267715303 C -0.8365120186 -3.8296528763 -0.3695584653 C 0.5243294267 -3.8518447220 -0.1871747168 C 1.6750644674 -3.5308753953 -0.0715600395 C 2.6693866325 -2.5519557160 -0.0058497789 C 3.1902911638 -1.4307757626 -0.0378231455 C 3.2922360245 -0.0605425430 -0.1070522927 C 3.3247317212 1.1510937805 -0.0037722854 C 2.8078116421 2.4253260296 -0.0344845996 C 1.9328449929 3.2288326087 0.2132072103 18 # ORCA AIMD Position Step 110, t=110.00 fs, E_Pot=-685.22700575 Hartree, Unit is Angstrom C 0.7398340296 3.9343145711 0.4246916649 C -0.4591890912 3.9303612722 0.4880245461 C -1.6898457666 3.3621194400 0.4936524274 C -2.5974777694 2.5583804224 0.3340443750 C -3.2042495972 1.3113077523 0.2403346674 C -3.4686658317 0.1442899416 -0.0871175393 C -3.1730676690 -1.1493884142 -0.3745398155 C -2.7615856258 -2.2713161992 -0.4567327502 C -1.9653277242 -3.3998355906 -0.4351188428 C -0.8431552311 -3.8323207119 -0.3749489225 C 0.5203811480 -3.8554415752 -0.1857452045 C 1.6750619744 -3.5278440426 -0.0702676448 C 2.6585219014 -2.5509803929 -0.0083763958 C 3.1929987701 -1.4231575997 -0.0434584543 C 3.2947772321 -0.0651606126 -0.1098568610 C 3.3227912096 1.1478101368 -0.0016619604 C 2.8052123657 2.4193734902 -0.0282146187 C 1.9301354277 3.2260432290 0.2202785304 18 # ORCA AIMD Position Step 111, t=111.00 fs, E_Pot=-685.22781575 Hartree, Unit is Angstrom C 0.7449542235 3.9356936376 0.4244986169 C -0.4568176550 3.9303337033 0.4891562955 C -1.6937500973 3.3622288899 0.4979859242 C -2.5945043512 2.5576327029 0.3361755251 C -3.1972937652 1.3147252730 0.2404881047 C -3.4660999772 0.1433267351 -0.0841889318 C -3.1705101838 -1.1486403836 -0.3727146954 C -2.7552145850 -2.2708007550 -0.4626831849 C -1.9668462512 -3.3940134761 -0.4437158037 C -0.8481951686 -3.8355938464 -0.3800029641 C 0.5149429196 -3.8596249124 -0.1846286586 C 1.6763569066 -3.5234989344 -0.0688559018 C 2.6480258910 -2.5484309075 -0.0111068104 C 3.1943546100 -1.4174509352 -0.0491686592 C 3.2980370766 -0.0700737898 -0.1122441969 C 3.3203906147 1.1446819486 -0.0001496021 C 2.8023702124 2.4128764817 -0.0212584377 C 1.9266771505 3.2244479946 0.2274155787 18 # ORCA AIMD Position Step 112, t=112.00 fs, E_Pot=-685.22939658 Hartree, Unit is Angstrom C 0.7521094872 3.9360174025 0.4239238194 C -0.4557213425 3.9300814745 0.4904382173 C -1.6978073724 3.3625056336 0.5021111632 C -2.5916825667 2.5558657752 0.3386912507 C -3.1905238708 1.3173232167 0.2397313643 C -3.4625542164 0.1444619706 -0.0807090729 C -3.1687799336 -1.1470569492 -0.3705145290 C -2.7485283302 -2.2717843494 -0.4687672581 C -1.9690585762 -3.3869130179 -0.4525457079 C -0.8514713647 -3.8394983498 -0.3846852983 C 0.5085322999 -3.8642039825 -0.1837912862 C 1.6781803732 -3.5181683995 -0.0674056436 C 2.6382861600 -2.5438042701 -0.0140405057 C 3.1941284915 -1.4143574661 -0.0549057595 C 3.3020125578 -0.0748873037 -0.1142197040 C 3.3175561321 1.1416257311 0.0007643968 C 2.7991167951 2.4060358002 -0.0135911175 C 1.9227975459 3.2238180908 0.2345192707 18 # ORCA AIMD Position Step 113, t=113.00 fs, E_Pot=-685.23128201 Hartree, Unit is Angstrom C 0.7605911004 3.9353808454 0.4230491122 C -0.4556584921 3.9295476461 0.4918524979 C -1.7015432965 3.3632492314 0.5060428289 C -2.5891983068 2.5529868082 0.3415536094 C -3.1840406097 1.3189506436 0.2380722024 C -3.4580117245 0.1476643064 -0.0767022540 C -3.1677721374 -1.1448911629 -0.3679732678 C -2.7418699001 -2.2736801441 -0.4749422021 C -1.9715882276 -3.3788968316 -0.4615690908 C -0.8531114654 -3.8439644095 -0.3889848568 C 0.5018364297 -3.8689415333 -0.1831777883 C 1.6796880150 -3.5122197198 -0.0660066588 C 2.6295282885 -2.5369286117 -0.0171676038 C 3.1922517762 -1.4141712049 -0.0606287345 C 3.3066837534 -0.0792932243 -0.1157892735 C 3.3143173005 1.1385572665 0.0010884281 C 2.7952711458 2.3990894038 -0.0051966605 C 1.9189203234 3.2238429710 0.2414711097 18 # ORCA AIMD Position Step 114, t=114.00 fs, E_Pot=-685.23285588 Hartree, Unit is Angstrom C 0.7694742644 3.9339262975 0.4219764305 C -0.4561885085 3.9286948569 0.4933682977 C -1.7046009675 3.3646643928 0.5097871067 C -2.5871593264 2.5489845787 0.3447323507 C -3.1778884548 1.3196875478 0.2355851010 C -3.4525031361 0.1526136682 -0.0722641022 C -3.1673443408 -1.1424624011 -0.3651348032 C -2.7356628161 -2.2757215224 -0.4811485992 C -1.9738552313 -3.3704710155 -0.4707317046 C -0.8534735797 -3.8488429699 -0.3929175211 C 0.4955721190 -3.8735924721 -0.1827236818 C 1.6801064205 -3.5059962506 -0.0647428871 C 2.6217784611 -2.5279857066 -0.0204707463 C 3.1888261860 -1.4167444635 -0.0663120203 C 3.3120157638 -0.0831191336 -0.1169615187 C 3.3107038735 1.1354081263 0.0008414337 C 2.7906788990 2.3922650548 0.0039281816 C 1.9155034961 3.2241773849 0.2481541227 18 # ORCA AIMD Position Step 115, t=115.00 fs, E_Pot=-685.23369010 Hartree, Unit is Angstrom C 0.7777713176 3.9318299186 0.4208153927 C -0.4567867703 3.9275042445 0.4949491344 C -1.7067888586 3.3668238988 0.5133368430 C -2.5855528250 2.5439691883 0.3482149362 C -3.1720588328 1.3198131197 0.2323992525 C -3.4461018118 0.1587404041 -0.0675483195 C -3.1673477308 -1.1400691481 -0.3620442830 C -2.7303492786 -2.2770929005 -0.4873205805 C -1.9751834415 -3.3622151063 -0.4799759929 C -0.8530470006 -3.8539398859 -0.3965211035 C 0.4903730509 -3.8779371253 -0.1823671189 C 1.6788351754 -3.4997683459 -0.0636818697 C 2.6148523451 -2.5174999902 -0.0239258299 C 3.1841186575 -1.4215088971 -0.0719492161 C 3.3179634702 -0.0863365288 -0.1177498210 C 3.3067421905 1.1321317617 0.0000521853 C 2.7852436600 2.3857404284 0.0137712592 C 1.9129770259 3.2244906760 0.2544708773 18 # ORCA AIMD Position Step 116, t=116.00 fs, E_Pot=-685.23378458 Hartree, Unit is Angstrom C 0.7845721951 3.9292810609 0.4196714640 C -0.4569515529 3.9259721258 0.4965587574 C -1.7080926790 3.3696567801 0.5166699227 C -2.5842275211 2.5381952029 0.3520116166 C -3.1665057290 1.3197388481 0.2286794303 C -3.4389170180 0.1653026682 -0.0627460069 C -3.1676536414 -1.1379289623 -0.3587411886 C -2.7263245080 -2.2770611967 -0.4933955207 C -1.9749226923 -3.3546925589 -0.4892493897 C -0.8523434859 -3.8590535739 -0.3998467249 C 0.4867191108 -3.8818031598 -0.1820587683 C 1.6754929474 -3.4937108111 -0.0628695254 C 2.6083742475 -2.5062911194 -0.0275011009 C 3.1785424715 -1.4275501857 -0.0775526632 C 3.3244751049 -0.0890298150 -0.1181720779 C 3.3024553760 1.1286994632 -0.0012437914 C 2.7789463372 2.3796167647 0.0243027181 C 1.9116880447 3.2245131386 0.2603548623 18 # ORCA AIMD Position Step 117, t=117.00 fs, E_Pot=-685.23364184 Hartree, Unit is Angstrom C 0.7891578179 3.9264551517 0.4186356546 C -0.4562834144 3.9241058483 0.4981661059 C -1.7086501896 3.3729702741 0.5197513021 C -2.5829105824 2.5320559405 0.3561536037 C -3.1611706741 1.3199189587 0.2246033429 C -3.4310829777 0.1714928628 -0.0580608576 C -3.1681681503 -1.1361551697 -0.3552561792 C -2.7238742613 -2.2750911714 -0.4993208115 C -1.9725623456 -3.3483542543 -0.4985082340 C -0.8518062968 -3.8640067779 -0.4029477626 C 0.4848969356 -3.8850800529 -0.1817675025 C 1.6699227900 -3.4879049139 -0.0623294258 C 2.6018324916 -2.4953769322 -0.0311564956 C 3.1726168722 -1.4337364551 -0.0831506017 C 3.3314940850 -0.0913431967 -0.1182506187 C 3.2978660668 1.1250937218 -0.0030062079 C 2.7718521620 2.3739056587 0.0354725795 C 1.9118542270 3.2240754516 0.2657764352 18 # ORCA AIMD Position Step 118, t=118.00 fs, E_Pot=-685.23405697 Hartree, Unit is Angstrom C 0.7910874218 3.9234873405 0.4177746085 C -0.4545526167 3.9219183776 0.4997496095 C -1.7086964477 3.3764907296 0.5225376303 C -2.5812443130 2.5260495969 0.3606859791 C -3.1560080902 1.3207570182 0.2203366242 C -3.4227458195 0.1765547778 -0.0536802615 C -3.1688410249 -1.1347487350 -0.3516100031 C -2.7231260564 -2.2709362588 -0.5050584294 C -1.9678183563 -3.3434600674 -0.5077200921 C -0.8517308292 -3.8686695173 -0.4058679812 C 0.4849586068 -3.8877305466 -0.1814870819 C 1.6621890473 -3.4823420369 -0.0620628288 C 2.5946695450 -2.4858219652 -0.0348461613 C 3.1668968593 -1.4389061421 -0.0887769722 C 3.3389614822 -0.0934367761 -0.1180139950 C 3.2929989480 1.1213140782 -0.0051899128 C 2.7641168692 2.3685236874 0.0472063414 C 1.9135192807 3.2231451774 0.2707457969 18 # ORCA AIMD Position Step 119, t=119.00 fs, E_Pot=-685.23565042 Hartree, Unit is Angstrom C 0.7902265878 3.9204574899 0.4171276912 C -0.4517037512 3.9194309665 0.5012975574 C -1.7085145684 3.3799125521 0.5249859614 C -2.5788420611 2.5207301593 0.3656551362 C -3.1510151451 1.3224971491 0.2160088749 C -3.4140486755 0.1799260774 -0.0497448994 C -3.1696618132 -1.1336263844 -0.3478191954 C -2.7240245493 -2.2646810969 -0.5105877412 C -1.9606845598 -3.3400342445 -0.5168596452 C -0.8522381126 -3.8729718557 -0.4086349701 C 0.4867298810 -3.8897927988 -0.1812354718 C 1.6525447156 -3.4769561375 -0.0620521716 C 2.5864108242 -2.4785339998 -0.0385235891 C 3.1618771172 -1.4420917304 -0.0944579699 C 3.3468144456 -0.0954234692 -0.1174957192 C 3.2878895154 1.1173616573 -0.0077451751 C 2.7559772503 2.3633060458 0.0594008455 C 1.9165412582 3.2218375420 0.2753083807 18 # ORCA AIMD Position Step 120, t=120.00 fs, E_Pot=-685.23831095 Hartree, Unit is Angstrom C 0.7867971441 3.9173777875 0.4167028927 C -0.4479170642 3.9166661907 0.5028119647 C -1.7083444843 3.3829697177 0.5270628671 C -2.5753667310 2.5166144334 0.3710931958 C -3.1462368625 1.3251801449 0.2117014532 C -3.4051157960 0.1813099512 -0.0463330749 C -3.1706644865 -1.1326127557 -0.3438926352 C -2.7263190057 -2.2567574538 -0.5159089853 C -1.9514744111 -3.3378406702 -0.5259103357 C -0.8532219906 -3.8769190082 -0.4112507056 C 0.4897646938 -3.8913961989 -0.1810604842 C 1.6414482224 -3.4716201096 -0.0622585927 C 2.5767841676 -2.4740686993 -0.0421507975 C 3.1578851827 -1.4427202891 -0.1002003406 C 3.3549847159 -0.0973703708 -0.1167340074 C 3.2825796245 1.1132692403 -0.0106144975 C 2.7477520495 2.3579998992 0.0719211958 C 1.9205826775 3.2204233558 0.2795407351 18 # ORCA AIMD Position Step 121, t=121.00 fs, E_Pot=-685.24108200 Hartree, Unit is Angstrom C 0.7813537706 3.9142028683 0.4164793388 C -0.4436053461 3.9136456960 0.5043100264 C -1.7083324249 3.3854876083 0.5287539533 C -2.5705859720 2.5141105579 0.3770094042 C -3.1417662917 1.3286147728 0.2074406306 C -3.3960395176 0.1807412762 -0.0434479414 C -3.1719152406 -1.1314820001 -0.3398363626 C -2.7296045335 -2.2478680529 -0.5210470441 C -1.9407747046 -3.3364290978 -0.5348664281 C -0.8543683179 -3.8805937513 -0.4136906206 C 0.4933706441 -3.8927606633 -0.1810368967 C 1.6295258387 -3.4661658349 -0.0626242782 C 2.5658241033 -2.4724559794 -0.0457086575 C 3.1549851027 -1.4407797647 -0.1059841422 C 3.3634049698 -0.0992849868 -0.1157702236 C 3.2771187767 1.1090941206 -0.0137341576 C 2.7397947753 2.3523088912 0.0846159466 C 1.9251685579 3.2192781026 0.2835372041 18 # ORCA AIMD Position Step 122, t=122.00 fs, E_Pot=-685.24275102 Hartree, Unit is Angstrom C 0.7747137178 3.9108484013 0.4164132648 C -0.4393795908 3.9103898669 0.5058240905 C -1.7084924198 3.3874214515 0.5300703344 C -2.5644241466 2.5134366182 0.3833834699 C -3.1377170340 1.3324384252 0.2032078885 C -3.3868746231 0.1785675799 -0.0410235764 C -3.1734986458 -1.1300011576 -0.3356555601 C -2.7333854332 -2.2388682344 -0.5260516374 C -1.9293602876 -3.3352113820 -0.5437385859 C -0.8552123678 -3.8841469150 -0.4159099053 C 0.4966930882 -3.8941800447 -0.1812561821 C 1.6174989693 -3.4604034504 -0.0630787561 C 2.5538781492 -2.4731925647 -0.0492019148 C 3.1529639256 -1.4368101781 -0.1117657123 C 3.3720176396 -0.1011297515 -0.1146470365 C 3.2715571579 1.1049140791 -0.0170367976 C 2.7324379749 2.3459425105 0.0973404777 C 1.9297733025 3.2188105276 0.2873959837 18 # ORCA AIMD Position Step 123, t=123.00 fs, E_Pot=-685.24273917 Hartree, Unit is Angstrom C 0.7678353896 3.9072171095 0.4164466048 C -0.4359681446 3.9069194785 0.5073982521 C -1.7086946610 3.3888732822 0.5310506415 C -2.5569887254 2.5145698898 0.3901618999 C -3.1341908048 1.3362191466 0.1989614026 C -3.3776451297 0.1753686880 -0.0389428130 C -3.1754931876 -1.1279946985 -0.3313573528 C -2.7371576957 -2.2306170886 -0.5309897929 C -1.9180689166 -3.3335597851 -0.5525547346 C -0.8552391351 -3.8877687098 -0.4178586178 C 0.4988483186 -3.8959835790 -0.1818100075 C 1.6060761943 -3.4541561636 -0.0635484702 C 2.5415263514 -2.4753850797 -0.0526570982 C 3.1514049856 -1.4317365773 -0.1174880550 C 3.3807793475 -0.1028451232 -0.1134072298 C 3.2659428502 1.1008181499 -0.0204539097 C 2.7259274448 2.3386860301 0.1099787701 C 1.9339289175 3.2193678493 0.2912024740 18 # ORCA AIMD Position Step 124, t=124.00 fs, E_Pot=-685.24153665 Hartree, Unit is Angstrom C 0.7616625768 3.9032216988 0.4165213016 C -0.4340893902 3.9032615086 0.5090800176 C -1.7086844442 3.3900815969 0.5317562673 C -2.5485740762 2.5172344694 0.3972593315 C -3.1312445342 1.3395714968 0.1946613678 C -3.3683586180 0.1718422386 -0.0370615923 C -3.1779444959 -1.1254123389 -0.3269646291 C -2.7404803819 -2.2238391481 -0.5359281631 C -1.9076599436 -3.3309139897 -0.5613513385 C -0.8540191095 -3.8916387828 -0.4194962141 C 0.4990927735 -3.8984807843 -0.1827733471 C 1.5958275595 -3.4473047338 -0.0639678901 C 2.5294536108 -2.4779728157 -0.0561131632 C 3.1498076178 -1.4266195021 -0.1230933022 C 3.3896611996 -0.1043816021 -0.1120911530 C 3.2603211636 1.0968948951 -0.0239191178 C 2.7203675871 2.3304694049 0.1224581342 C 1.9373164907 3.2211515859 0.2950118445 18 # ORCA AIMD Position Step 125, t=125.00 fs, E_Pot=-685.24025557 Hartree, Unit is Angstrom C 0.7569573570 3.8988055206 0.4165940810 C -0.4342945243 3.8994572215 0.5109085504 C -1.7081255188 3.3913844666 0.5322677802 C -2.5396358095 2.5209298594 0.4045583418 C -3.1288707432 1.3422484379 0.1902940960 C -3.3590250614 0.1686845112 -0.0352347241 C -3.1808454503 -1.1223797700 -0.3225273867 C -2.7430265209 -2.2190223649 -0.5409138138 C -1.8986837725 -3.3268671700 -0.5701621979 C -0.8513458865 -3.8958690388 -0.4208108460 C 0.4969880997 -3.9018994690 -0.1841859979 C 1.5870648003 -3.4398354516 -0.0642907042 C 2.5183274300 -2.4799369236 -0.0596122695 C 3.1477048276 -1.4224221138 -0.1285298469 C 3.3986429968 -0.1057303880 -0.1107390235 C 3.2547357887 1.0932193870 -0.0273680066 C 2.7157014421 2.3214096136 0.1347496647 C 1.9398155174 3.2241653419 0.2988412599 18 # ORCA AIMD Position Step 126, t=126.00 fs, E_Pot=-685.23968914 Hartree, Unit is Angstrom C 0.7541610719 3.8939526222 0.4166427085 C -0.4368156707 3.8955718280 0.5129017929 C -1.7066713586 3.3931704428 0.5326757373 C -2.5307437993 2.5249977163 0.4119155509 C -3.1269972403 1.3441916615 0.1858891055 C -3.3496700086 0.1664849314 -0.0333462918 C -3.1841208355 -1.1192115277 -0.3181179103 C -2.7446084813 -2.2163695576 -0.5459588268 C -1.8914014558 -3.3212115568 -0.5789911472 C -0.8473319848 -3.9004592438 -0.4218449200 C 0.4925144748 -3.9063305683 -0.1860332926 C 1.5797772751 -3.4318734902 -0.0645043015 C 2.5086995098 -2.4804680229 -0.0631880386 C 3.1447551307 -1.4198377099 -0.1337571325 C 3.4076979728 -0.1069494571 -0.1093949509 C 3.2492313476 1.0898482076 -0.0307362892 C 2.7117215398 2.3118113071 0.1468579542 C 1.9415138136 3.2282024835 0.3026760703 18 # ORCA AIMD Position Step 127, t=127.00 fs, E_Pot=-685.23976612 Hartree, Unit is Angstrom C 0.7533126468 3.8886952100 0.4166689170 C -0.4414605166 3.8917038574 0.5150535952 C -1.7040760927 3.3957832018 0.5330684448 C -2.5224905640 2.5287264985 0.4191771038 C -3.1254881015 1.3455488939 0.1815204239 C -3.3403428389 0.1656425738 -0.0313273405 C -3.1876330417 -1.1163645507 -0.3138452840 C -2.7451811700 -2.2158084290 -0.5510353598 C -1.8857653648 -3.3139693138 -0.5877947342 C -0.8424378963 -3.9052760663 -0.4226922761 C 0.4860896087 -3.9117064726 -0.1882394785 C 1.5736530552 -3.4236727243 -0.0646383408 C 2.5009337866 -2.4790629093 -0.0668523774 C 3.1407945808 -1.4191969674 -0.1387482426 C 3.4167881124 -0.1081664342 -0.1081025503 C 3.2438569504 1.0868050338 -0.0339656834 C 2.7081288675 2.3021182735 0.1588029455 C 1.9426533064 3.2328981439 0.3064828162 18 # ORCA AIMD Position Step 128, t=128.00 fs, E_Pot=-685.23985464 Hartree, Unit is Angstrom C 0.7540732831 3.8831026895 0.4167135225 C -0.4476162855 3.8879847312 0.5173261650 C -1.7002787833 3.3994329983 0.5335116084 C -2.5153931599 2.5314911074 0.4262015418 C -3.1241664464 1.3466421650 0.1773010099 C -3.3311094851 0.1663033921 -0.0291580320 C -3.1912096467 -1.1143425484 -0.3098328832 C -2.7448146743 -2.2170408302 -0.5560794250 C -1.8814787706 -3.3053648800 -0.5964990876 C -0.8374076797 -3.9100795529 -0.4234923503 C 0.4784900167 -3.9178352728 -0.1906863686 C 1.5681801941 -3.4155598329 -0.0647423736 C 2.4951609169 -2.4755729382 -0.0706057009 C 3.1358544248 -1.4204344467 -0.1434869477 C 3.4258562185 -0.1095648286 -0.1069028474 C 3.2386666100 1.0840770917 -0.0370041972 C 2.7045862308 2.2928390108 0.1706054828 C 1.9435642102 3.2377965610 0.3102126394 18 # ORCA AIMD Position Step 129, t=129.00 fs, E_Pot=-685.23920496 Hartree, Unit is Angstrom C 0.7558388455 3.8772718468 0.4168388675 C -0.4543486850 3.8845744800 0.5196657357 C -1.6954858144 3.4041205470 0.5340422179 C -2.5097853347 2.5328737171 0.4328801496 C -3.1228379312 1.3479151048 0.1733622558 C -3.3220464628 0.1683405348 -0.0268692894 C -3.1946751368 -1.1135919314 -0.3061982051 C -2.7436618731 -2.2196273773 -0.5610045580 C -1.8780938119 -3.2957654693 -0.6050151978 C -0.8331380080 -3.9145717351 -0.4244116469 C 0.4706898750 -3.9244452230 -0.1932279573 C 1.5627929920 -3.4078623304 -0.0648822077 C 2.4912507130 -2.4702162226 -0.0744311701 C 3.1301579105 -1.4231145922 -0.1479764454 C 3.4348300433 -0.1113437055 -0.1058314924 C 3.2337130421 1.0816070275 -0.0398083443 C 2.7007943409 2.2844474122 0.1822812029 C 1.9445827594 3.2424384919 0.3138201330 18 # ORCA AIMD Position Step 130, t=130.00 fs, E_Pot=-685.23752679 Hartree, Unit is Angstrom C 0.7579113901 3.8713126156 0.4171172910 C -0.4605696328 3.8816520948 0.5220120459 C -1.6901790222 3.4096151339 0.5346684797 C -2.5057673384 2.5327292978 0.4391490060 C -3.1213216581 1.3498436808 0.1698348407 C -3.3132254458 0.1713891318 -0.0245347851 C -3.1978731952 -1.1144147476 -0.3030303698 C -2.7419311171 -2.2230619410 -0.5657219607 C -1.8751113427 -3.2856153836 -0.6132561727 C -0.8305216624 -3.9184515287 -0.4256207746 C 0.4636720209 -3.9312494862 -0.1957201540 C 1.5570037491 -3.4008355249 -0.0651218093 C 2.4888278932 -2.4635473533 -0.0782972373 C 3.1240874429 -1.4265097230 -0.1522384197 C 3.4436263741 -0.1136666188 -0.1049190247 C 3.2290405012 1.0792966349 -0.0423438744 C 2.6965363779 2.2773082376 0.1938352131 C 1.9459905667 3.2464310224 0.3172765615 18 # ORCA AIMD Position Step 131, t=131.00 fs, E_Pot=-685.23518347 Hartree, Unit is Angstrom C 0.7596583127 3.8653300857 0.4176167815 C -0.4652177281 3.8793958329 0.5243097768 C -1.6850519829 3.4154947094 0.5353773201 C -2.5032107438 2.5311921782 0.4449890887 C -3.1194798562 1.3528393814 0.1668290143 C -3.3047037334 0.1749330988 -0.0222558783 C -3.2006840846 -1.1169252906 -0.3003781823 C -2.7398576248 -2.2268389031 -0.5701487994 C -1.8720591189 -3.2753595097 -0.6211542904 C -0.8302972598 -3.9214673073 -0.4272719248 C 0.4582485899 -3.9379986575 -0.1980410510 C 1.5504858487 -3.3946227872 -0.0655170017 C 2.4873314520 -2.4563728797 -0.0821657172 C 3.1181325975 -1.4297279501 -0.1563092383 C 3.4521599009 -0.1166111135 -0.1041886525 C 3.2246841690 1.0770121957 -0.0445781148 C 2.6917061167 2.2716229189 0.2052584201 C 1.9479668715 3.2495020025 0.3205731627 18 # ORCA AIMD Position Step 132, t=132.00 fs, E_Pot=-685.23303594 Hartree, Unit is Angstrom C 0.7606277198 3.8594144603 0.4183900839 C -0.4674226889 3.8779619586 0.5265186989 C -1.6808866111 3.4212339910 0.5361446496 C -2.5018076061 2.5286264302 0.4504205030 C -3.1172397048 1.3571485492 0.1644152646 C -3.2965179297 0.1784268569 -0.0201386130 C -3.2030288985 -1.1210582819 -0.2982500590 C -2.7376818363 -2.2304980633 -0.5742194403 C -1.8685595612 -3.2653995367 -0.6286715225 C -0.8329228867 -3.9234494984 -0.4294749781 C 0.4549349071 -3.9445150689 -0.2001126032 C 1.5430988136 -3.3892534324 -0.0661083217 C 2.4861156329 -2.4496048654 -0.0859941532 C 3.1128119823 -1.4318639526 -0.1602340101 C 3.4603464289 -0.1201336184 -0.1036574346 C 3.2206703657 1.0745976459 -0.0464776615 C 2.6863150258 2.2674134860 0.2165235862 C 1.9505706306 3.2515190994 0.3237265583 18 # ORCA AIMD Position Step 133, t=133.00 fs, E_Pot=-685.23191985 Hartree, Unit is Angstrom C 0.7606075037 3.8536378960 0.4194695908 C -0.4666345095 3.8774574419 0.5286171764 C -1.6784036356 3.4263119831 0.5369455464 C -2.5011441812 2.5255518140 0.4554902604 C -3.1146104028 1.3627651559 0.1626123154 C -3.2886835421 0.1814232974 -0.0182723018 C -3.2048677794 -1.1266013510 -0.2966232331 C -2.7356339121 -2.2336535325 -0.5778905881 C -1.8643711138 -3.2560653685 -0.6357980772 C -0.8384983020 -3.9243298919 -0.4322776821 C 0.4538824417 -3.9507041899 -0.2019101455 C 1.5348772615 -3.3846645302 -0.0669199745 C 2.4845796405 -2.4440803321 -0.0897426993 C 3.1085763008 -1.4321811747 -0.1640574542 C 3.4681064644 -0.1240538313 -0.1033348495 C 3.2170194764 1.0718948817 -0.0480027998 C 2.6804862216 2.2645325933 0.2275795841 C 1.9537425220 3.2524873274 0.3267709521 18 # ORCA AIMD Position Step 134, t=134.00 fs, E_Pot=-685.23201618 Hartree, Unit is Angstrom C 0.7596509217 3.8480551456 0.4208632235 C -0.4627420871 3.8779159728 0.5306037833 C -1.6781028209 3.4303150144 0.5377612427 C -2.5007785583 2.5225617952 0.4602586504 C -3.1116887557 1.3693880250 0.1613830566 C -3.2812017005 0.1836456113 -0.0167184096 C -3.2061958250 -1.1332187988 -0.2954494188 C -2.7339155526 -2.2360166044 -0.5811403524 C -1.8594270701 -3.2475837920 -0.6425499872 C -0.8467279633 -3.9241579670 -0.4356569503 C 0.4548601766 -3.9565569074 -0.2034630031 C 1.5260193455 -3.3807229093 -0.0679584732 C 2.4822876168 -2.4403929626 -0.0933794913 C 3.1057142847 -1.4302739646 -0.1678103922 C 3.4753656243 -0.1280695885 -0.1032227151 C 3.2137504739 1.0687706691 -0.0491053705 C 2.6744443675 2.2626857189 0.2383440497 C 1.9573179511 3.2525391145 0.3297505755 18 # ORCA AIMD Position Step 135, t=135.00 fs, E_Pot=-685.23257161 Hartree, Unit is Angstrom C 0.7580765052 3.8427028089 0.4225530905 C -0.4561209308 3.8792882389 0.5324962571 C -1.6801593092 3.4330124043 0.5385842602 C -2.5003099670 2.5202388994 0.4647889035 C -3.1086506386 1.3764374574 0.1606383906 C -3.2740640557 0.1850231620 -0.0155039327 C -3.2070436652 -1.1404792808 -0.2946604509 C -2.7326762023 -2.2374219079 -0.5839705419 C -1.8538648311 -3.2400467519 -0.6489696237 C -0.8569413097 -3.9231136304 -0.4395170734 C 0.4573014279 -3.9621439506 -0.2048473479 C 1.5168528596 -3.3772501810 -0.0692122599 C 2.4790660470 -2.4387502988 -0.0968873719 C 3.1042749493 -1.4261957339 -0.1715015969 C 3.4820623462 -0.1317921927 -0.1033156586 C 3.2108772415 1.0651493991 -0.0497297829 C 2.6684909260 2.2614673177 0.2487059288 C 1.9610508666 3.2519069236 0.3327132698 18 # ORCA AIMD Position Step 136, t=136.00 fs, E_Pot=-685.23232266 Hartree, Unit is Angstrom C 0.7564222208 3.8375998394 0.4244992467 C -0.4476020933 3.8814519987 0.5343325364 C -1.6843864981 3.4343986793 0.5394226171 C -2.4994389392 2.5190651220 0.4691406423 C -3.1057185822 1.3831477940 0.1602526579 C -3.2672514706 0.1856726809 -0.0146233881 C -3.2074786483 -1.1478883836 -0.2941703278 C -2.7319954237 -2.2378444564 -0.5864136073 C -1.8480210369 -3.2333880706 -0.6551309916 C -0.8681841743 -3.9215043876 -0.4437039782 C 0.4604105680 -3.9676058114 -0.2061714326 C 1.5077771263 -3.3740440433 -0.0706558452 C 2.4750299536 -2.4389294816 -0.1002723494 C 3.1040476684 -1.4204731237 -0.1751191691 C 3.4881648652 -0.1348051281 -0.1036013804 C 3.2084009006 1.0610374039 -0.0498154091 C 2.6629637840 2.2604068088 0.2585455271 C 1.9646649098 3.2508790846 0.3357051316 18 # ORCA AIMD Position Step 137, t=137.00 fs, E_Pot=-685.23041378 Hartree, Unit is Angstrom C 0.7553671041 3.8327453273 0.4266488024 C -0.4383350688 3.8842437936 0.5361669309 C -1.6902762417 3.4346992839 0.5403008630 C -2.4980251729 2.5193303733 0.4733615319 C -3.1031135529 1.3887218012 0.1600912433 C -3.2607339967 0.1858219676 -0.0140487502 C -3.2076048261 -1.1549202074 -0.2938770298 C -2.7318706652 -2.2374010371 -0.5885344886 C -1.8423935689 -3.2273831977 -0.6611445005 C -0.8793584803 -3.9197389873 -0.4480311107 C 0.4633120567 -3.9731311455 -0.2075559979 C 1.4991914308 -3.3709001438 -0.0722580498 C 2.4705204309 -2.4403652005 -0.1035635087 C 3.1046204030 -1.4139761036 -0.1786412353 C 3.4936828499 -0.1367438762 -0.1040646254 C 3.2063011539 1.0565376414 -0.0493000411 C 2.6581884252 2.2590287833 0.2677592147 C 1.9679059909 3.2497457806 0.3387699113 18 # ORCA AIMD Position Step 138, t=138.00 fs, E_Pot=-685.22708989 Hartree, Unit is Angstrom C 0.7556109345 3.8281237221 0.4289493859 C -0.4295744050 3.8875005126 0.5380632678 C -1.6970999654 3.4343355167 0.5412606007 C -2.4961242929 2.5210702189 0.4774755159 C -3.1010053539 1.3924843850 0.1600416704 C -3.2544756265 0.1857207292 -0.0137443898 C -3.2075523674 -1.1610526753 -0.2936686451 C -2.7322297974 -2.2363185172 -0.5904247451 C -1.8375566936 -3.2216966552 -0.6671480255 C -0.8893858043 -3.9182732566 -0.4523119972 C 0.4652053454 -3.9789169162 -0.2091148591 C 1.4914184623 -3.3676436221 -0.0739932828 C 2.4659896754 -2.4423227745 -0.1068063345 C 3.1054922751 -1.4077052939 -0.1820474278 C 3.4986663633 -0.1373608807 -0.1046933547 C 3.2045349160 1.0518458385 -0.0481190818 C 2.6544313577 2.2569186916 0.2762759960 C 1.9705954913 3.2487365090 0.3419473052 18 # ORCA AIMD Position Step 139, t=139.00 fs, E_Pot=-685.22356512 Hartree, Unit is Angstrom C 0.7577049568 3.8237222301 0.4313674340 C -0.4224364440 3.8910843340 0.5400821733 C -1.7040216239 3.4338708106 0.5423561181 C -2.4939846680 2.5240565589 0.4814774765 C -3.0994828171 1.3939906855 0.1600377155 C -3.2484391735 0.1855569697 -0.0136811368 C -3.2074647843 -1.1657956632 -0.2934315823 C -2.7329646653 -2.2348736250 -0.5921920063 C -1.8340312278 -3.2159825784 -0.6732864116 C -0.8973664871 -3.9175275556 -0.4563945962 C 0.4654883332 -3.9851231597 -0.2109405857 C 1.4846328043 -3.3641658277 -0.0758523185 C 2.4618927091 -2.4440652122 -0.1100546269 C 3.1061839748 -1.4025821557 -0.1853272355 C 3.5031966102 -0.1365833828 -0.1054848474 C 3.2030381549 1.0472387970 -0.0462045837 C 2.6518684881 2.2537779934 0.2840652192 C 1.9726758098 3.2479642577 0.3452721956 18 # ORCA AIMD Position Step 140, t=140.00 fs, E_Pot=-685.22120686 Hartree, Unit is Angstrom C 0.7619022911 3.8195516099 0.4339024813 C -0.4177009828 3.8948952584 0.5422670680 C -1.7101999810 3.4339399338 0.5436494833 C -2.4920161341 2.5278341017 0.4853283403 C -3.0985409089 1.3930767407 0.1600734641 C -3.2425974726 0.1854051920 -0.0138462876 C -3.2074774170 -1.1687247559 -0.2930630615 C -2.7339705127 -2.2333255596 -0.5939421127 C -1.8321634161 -3.2099949199 -0.6796841859 C -0.9027028982 -3.9178017110 -0.4601889290 C 0.4638304684 -3.9918301921 -0.2130936003 C 1.4788335538 -3.3604489394 -0.0778497222 C 2.4585992212 -2.4449865052 -0.1133620231 C 3.1063236790 -1.3992970697 -0.1884803116 C 3.5073650476 -0.1345346295 -0.1064512033 C 3.2017341180 1.0430519557 -0.0434829575 C 2.6505712005 2.2494605261 0.2911301592 C 1.9742339377 3.2473906292 0.3487726513 18 # ORCA AIMD Position Step 141, t=141.00 fs, E_Pot=-685.22066762 Hartree, Unit is Angstrom C 0.7680402932 3.8156785075 0.4365888997 C -0.4156992142 3.8988536758 0.5446276196 C -1.7148651925 3.4351607942 0.5451990628 C -2.4907206373 2.5318027083 0.4889508421 C -3.0980904563 1.3898655625 0.1602050474 C -3.2369571398 0.1852024694 -0.0142487715 C -3.2076953895 -1.1695121772 -0.2924856557 C -2.7351827380 -2.2318542269 -0.5957567910 C -1.8320334601 -3.2037011912 -0.6864032661 C -0.9051643315 -3.9192016201 -0.4636760286 C 0.4602028514 -3.9989933008 -0.2155911878 C 1.4738610745 -3.3565853918 -0.0800212473 C 2.4563473968 -2.4446907803 -0.1167659736 C 3.1056966970 -1.3982310873 -0.1915064137 C 3.5112431482 -0.1315362755 -0.1076184241 C 3.2005475234 1.0396560232 -0.0398854640 C 2.6505116729 2.2439978958 0.2974824018 C 1.9754977008 3.2468218700 0.3524594255 18 # ORCA AIMD Position Step 142, t=142.00 fs, E_Pot=-685.22155444 Hartree, Unit is Angstrom C 0.7754953378 3.8122437573 0.4394831395 C -0.4162753635 3.9028756507 0.5471279282 C -1.7174173257 3.4380087707 0.5470425035 C -2.4905783719 2.5353408335 0.4922323247 C -3.0979758967 1.3847666637 0.1605399723 C -3.2315814120 0.1847532415 -0.0149143136 C -3.2081718988 -1.1679841938 -0.2916651450 C -2.7365973164 -2.2305159741 -0.5976718147 C -1.8334103171 -3.1973500277 -0.6934028254 C -0.9049212177 -3.9215962742 -0.4669040991 C 0.4548904700 -4.0064100599 -0.2183973988 C 1.4694464337 -3.3527792025 -0.0824109958 C 2.4552082315 -2.4430510710 -0.1202707729 C 3.1042770753 -1.3994049413 -0.1943933251 C 3.5148550440 -0.1280866698 -0.1090199518 C 3.1994243857 1.0374091751 -0.0353735480 C 2.6515687445 2.2376170586 0.3031181348 C 1.9768016851 3.2459406809 0.3563132193 18 # ORCA AIMD Position Step 143, t=143.00 fs, E_Pot=-685.22281616 Hartree, Unit is Angstrom C 0.7832951386 3.8094376187 0.4426528267 C -0.4188331264 3.9068733937 0.5496970767 C -1.7175700029 3.4426766436 0.5491862071 C -2.4919014135 2.5379788530 0.4950556814 C -3.0979991092 1.3784318562 0.1612178460 C -3.2265735180 0.1837700719 -0.0158760433 C -3.2088930917 -1.1641918632 -0.2906233789 C -2.7382748306 -2.2292245381 -0.5996713543 C -1.8357867303 -3.1914226885 -0.7005524600 C -0.9025294835 -3.9246370692 -0.4699868655 C 0.4484489815 -4.0137569677 -0.2214299945 C 1.4652640302 -3.3492978328 -0.0850645657 C 2.4550476627 -2.4402491728 -0.1238493575 C 3.1022373984 -1.4024561345 -0.1971246051 C 3.5181777104 -0.1247774455 -0.1106890751 C 3.1983480376 1.0365610691 -0.0299555979 C 2.6535420418 2.2307054695 0.3080372924 C 1.9785217323 3.2443750473 0.3602931417 18 # ORCA AIMD Position Step 144, t=144.00 fs, E_Pot=-685.22346344 Hartree, Unit is Angstrom C 0.7903751985 3.8074460078 0.4461685491 C -0.4225031601 3.9107768554 0.5522558154 C -1.7154381161 3.4490047604 0.5516080059 C -2.4947314586 2.5395405729 0.4973346569 C -3.0979523083 1.3716331180 0.1623871374 C -3.2220404287 0.1819497082 -0.0171639458 C -3.2097820675 -1.1584219936 -0.2894375036 C -2.7403214619 -2.2277746874 -0.6016999049 C -1.8385166270 -3.1864909283 -0.7076861279 C -0.8988064528 -3.9278524510 -0.4730903922 C 0.4415858528 -4.0206752573 -0.2245849751 C 1.4609955382 -3.3463981566 -0.0880282944 C 2.4555276757 -2.4367534610 -0.1274603529 C 3.0999164397 -1.4067033503 -0.1996949044 C 3.5211538262 -0.1221584082 -0.1126545662 C 3.1973542380 1.0371586515 -0.0236788965 C 2.6561930802 2.2237241123 0.3122704945 C 1.9809816045 3.2417883162 0.3643610777 18 # ORCA AIMD Position Step 145, t=145.00 fs, E_Pot=-685.22309043 Hartree, Unit is Angstrom C 0.7958355210 3.8064036249 0.4500920277 C -0.4263539858 3.9145478086 0.5547377451 C -1.7115051549 3.4565160304 0.5542646497 C -2.4988349717 2.5401700594 0.4990269841 C -3.0976486760 1.3651197021 0.1641844314 C -3.2180713072 0.1790704301 -0.0187919877 C -3.2107184141 -1.1511526039 -0.2882292652 C -2.7428484228 -2.2259090099 -0.6036820687 C -1.8409853140 -3.1830709489 -0.7146448427 C -0.8946528356 -3.9307608325 -0.4764030992 C 0.4350264741 -4.0268435609 -0.2277591789 C 1.4563957535 -3.3442707993 -0.0913459379 C 2.4561604289 -2.4332335136 -0.1310600937 C 3.0977527853 -1.4112832954 -0.2021149101 C 3.5236990926 -0.1206218049 -0.1149344121 C 3.1965428709 1.0390019248 -0.0166202180 C 2.6592935522 2.2171267888 0.3158822914 C 1.9843615474 3.2379604018 0.3684982798 18 # ORCA AIMD Position Step 146, t=146.00 fs, E_Pot=-685.22194685 Hartree, Unit is Angstrom C 0.7991027653 3.8063656240 0.4544657535 C -0.4295544286 3.9181812670 0.5570995125 C -1.7065070245 3.4645270954 0.5571007953 C -2.5037750817 2.5402583780 0.5001310231 C -3.0969437057 1.3594955222 0.1667168148 C -3.2147290254 0.1750867513 -0.0207442073 C -3.2115628937 -1.1429900771 -0.2871503622 C -2.7459282276 -2.2233937935 -0.6055419882 C -1.8427397714 -3.1815225865 -0.7212985871 C -0.8908984201 -3.9329551110 -0.4801043825 C 0.4294092011 -4.0320198139 -0.2308655309 C 1.4513303010 -3.3430184544 -0.0950538231 C 2.4564009363 -2.4304298485 -0.1346097724 C 3.0962010215 -1.4153151888 -0.2044077693 C 3.5257076123 -0.1203410578 -0.1175291143 C 3.1960800172 1.0416512790 -0.0088799808 C 2.6626603584 2.2113074010 0.3189604840 C 1.9886394912 3.2328390016 0.3727111928 18 # ORCA AIMD Position Step 147, t=147.00 fs, E_Pot=-685.22064016 Hartree, Unit is Angstrom C 0.7999941021 3.8072955139 0.4593071939 C -0.4314738161 3.9216981679 0.5593229638 C -1.7012873227 3.4722816092 0.5600577755 C -2.5090143368 2.5403232024 0.5006722578 C -3.0957421171 1.3551477843 0.1700521950 C -3.2120492675 0.1702101548 -0.0229601769 C -3.2121815359 -1.1346174367 -0.2863692807 C -2.7495533003 -2.2200959839 -0.6072232479 C -1.8435639245 -3.1819921592 -0.7275508928 C -0.8881949399 -3.9341493742 -0.4843403337 C 0.4252083784 -4.0360581569 -0.2338431718 C 1.4457931690 -3.3426521411 -0.0991768534 C 2.4557537478 -2.4290018400 -0.1380817756 C 3.0956363487 -1.4180750692 -0.2066001897 C 3.5270633341 -0.1212695154 -0.1204182152 C 3.1961862460 1.0444845041 -0.0005771076 C 2.6661760411 2.2065676375 0.3216024639 C 1.9935710887 3.2265617292 0.3770311295 18 # ORCA AIMD Position Step 148, t=148.00 fs, E_Pot=-685.21970621 Hartree, Unit is Angstrom C 0.7986961992 3.8090733114 0.4646068028 C -0.4317373810 3.9251317703 0.5614114652 C -1.6966619904 3.4790667074 0.5630791916 C -2.5140056978 2.5409017226 0.5006925825 C -3.0940000999 1.3522145990 0.1742109958 C -3.2100436061 0.1649339058 -0.0253285610 C -3.2124625980 -1.1267441714 -0.2860576455 C -2.7536202139 -2.2160225888 -0.6086995300 C -1.8434971676 -3.1844031406 -0.7333366930 C -0.8869521995 -3.9341980147 -0.4892062814 C 0.4226854263 -4.0389112805 -0.2366626161 C 1.4399034250 -3.3431018292 -0.1037239724 C 2.4538811504 -2.4293755739 -0.1414641413 C 3.0962652135 -1.4191514617 -0.2087127283 C 3.5276556893 -0.1231787854 -0.1235590464 C 3.1971092621 1.0467908896 0.0081571144 C 2.6697969312 2.2030955772 0.3239000926 C 1.9987198306 3.2194420929 0.3815073621 18 # ORCA AIMD Position Step 149, t=149.00 fs, E_Pot=-685.21933565 Hartree, Unit is Angstrom C 0.7957002753 3.8115144054 0.4703275968 C -0.4302520096 3.9285142817 0.5633848040 C -1.6933174582 3.4842911354 0.5661126232 C -2.5182586343 2.5424688001 0.5002414845 C -3.0917211917 1.3506061859 0.1791641693 C -3.2087043460 0.1600021206 -0.0276888736 C -3.2123283836 -1.1200607864 -0.2863768348 C -2.7579346831 -2.2113316258 -0.6099800062 C -1.8428119680 -3.1884774048 -0.7386170821 C -0.8873085078 -3.9330970036 -0.4947340510 C 0.4218659138 -4.0406257337 -0.2393276217 C 1.4338858141 -3.3442355417 -0.1086828026 C 2.4506872994 -2.4316322221 -0.1447620059 C 3.0980653510 -1.4185396894 -0.2107521625 C 3.5273969119 -0.1257199861 -0.1268874292 C 3.1990934039 1.0478643070 0.0171809720 C 2.6735463746 2.2009638284 0.3259298958 C 2.0035179667 3.2119344028 0.3861965179 18 # ORCA AIMD Position Step 150, t=150.00 fs, E_Pot=-685.21941815 Hartree, Unit is Angstrom C 0.7917179694 3.8143948144 0.4764079291 C -0.4272184411 3.9318662504 0.5652748537 C -1.6917275216 3.4875444764 0.5691121037 C -2.5213905089 2.5453792089 0.4993704442 C -3.0889484430 1.3500626194 0.1848382870 C -3.2080095620 0.1562999706 -0.0298494032 C -3.2117451960 -1.1151631521 -0.2874579213 C -2.7622292370 -2.2063251381 -0.6111104034 C -1.8419726760 -3.1937700972 -0.7433799686 C -0.8891291844 -3.9309785795 -0.5008872887 C 0.4225341814 -4.0413375049 -0.2418742556 C 1.4280565679 -3.3458689447 -0.1140172704 C 2.4463430748 -2.4354805997 -0.1479957678 C 3.1007725659 -1.4166625829 -0.2127111878 C 3.5262427055 -0.1284948966 -0.1303238317 C 3.2023349108 1.0471291799 0.0263577028 C 2.6775066448 2.2001204158 0.3277430222 C 2.0073526294 3.2045695785 0.3911521237 18 # ORCA AIMD Position Step 151, t=151.00 fs, E_Pot=-685.21981726 Hartree, Unit is Angstrom C 0.7875774547 3.8174814455 0.4827707531 C -0.4231110343 3.9351920303 0.5671221471 C -1.6920980294 3.4886353921 0.5720417296 C -2.5231640034 2.5498295760 0.4981283212 C -3.0857506813 1.3502395848 0.1911307455 C -3.2079283010 0.1546794148 -0.0316198734 C -3.2107299932 -1.1124474655 -0.2893774713 C -2.7661984809 -2.2014165851 -0.6121709469 C -1.8415692866 -3.1997311411 -0.7476431361 C -0.8920374604 -3.9280929729 -0.5075684017 C 0.4242620419 -4.0412594626 -0.2443678260 C 1.4227922924 -3.3477821934 -0.1196715443 C 2.4412443550 -2.4403268539 -0.1511957960 C 3.1039317222 -1.4142831949 -0.2145747871 C 3.5242068046 -0.1311353212 -0.1337859432 C 3.2069434296 1.0442512227 0.0355772873 C 2.6818020350 2.2003985832 0.3293616506 C 2.0096645437 3.1978682766 0.3964177809 18 # ORCA AIMD Position Step 152, t=152.00 fs, E_Pot=-685.22057611 Hartree, Unit is Angstrom C 0.7841095622 3.8205613699 0.4893356228 C -0.4186082050 3.9384779013 0.5689712572 C -1.6943427327 3.4876112079 0.5748793682 C -2.5235190406 2.5558243873 0.4965545987 C -3.0822045531 1.3508109607 0.1979317564 C -3.2084268561 0.1557735354 -0.0328487076 C -3.2093525294 -1.1120133568 -0.2921371161 C -2.7695335058 -2.1970917889 -0.6132707750 C -1.8422350979 -3.2057798551 -0.7514526363 C -0.8954880872 -3.9247701795 -0.5146356560 C 0.4264760493 -4.0406549754 -0.2468946136 C 1.4184870727 -3.3497440470 -0.1255775187 C 2.4359207596 -2.4454130717 -0.1543955219 C 3.1069944542 -1.4123360556 -0.2163278492 C 3.5213637508 -0.1333853180 -0.1372031423 C 3.2129197282 1.0392069909 0.0447742790 C 2.6865680726 2.2015574771 0.3307824327 C 2.0100351467 3.1922509274 0.4020205393 18 # ORCA AIMD Position Step 153, t=153.00 fs, E_Pot=-685.22187005 Hartree, Unit is Angstrom C 0.7820233246 3.8234649134 0.4960289387 C -0.4144685774 3.9416929168 0.5708639250 C -1.6980887412 3.4847659568 0.5776192028 C -2.5226001799 2.5631417616 0.4946727708 C -3.0783776103 1.3515591422 0.2051430401 C -3.2094742925 0.1598565831 -0.0334528566 C -3.2077311483 -1.1136160492 -0.2956542619 C -2.7719505496 -2.1938630536 -0.6145379340 C -1.8445494134 -3.2113882378 -0.7548688301 C -0.8988772855 -3.9213599688 -0.5219287093 C 0.4285575638 -4.0397998437 -0.2495478210 C 1.4154984981 -3.3515433639 -0.1316631399 C 2.4309298742 -2.4499729816 -0.1576231748 C 3.1094258011 -1.4117364827 -0.2179613264 C 3.5178431008 -0.1351701141 -0.1405289075 C 3.2201515739 1.0323020211 0.0539332755 C 2.6919075633 2.2033509507 0.3319865230 C 2.0082528814 3.1879594019 0.4079640983 18 # ORCA AIMD Position Step 154, t=154.00 fs, E_Pot=-685.22376918 Hartree, Unit is Angstrom C 0.7817953324 3.8260806443 0.5027904952 C -0.4113890947 3.9447912278 0.5728323301 C -1.7027072293 3.4806287359 0.5802734991 C -2.5207668240 2.5713222351 0.4924868933 C -3.0743136325 1.3524491677 0.2126933595 C -3.2110485899 0.1667497249 -0.0334398753 C -3.2060180811 -1.1166807868 -0.2997679557 C -2.7732192193 -2.1922115942 -0.6161009528 C -1.8489438996 -3.2161529080 -0.7579516896 C -0.9016647254 -3.9181720703 -0.5292953363 C 0.4299467106 -4.0389340435 -0.2524125998 C 1.4141009473 -3.3530223264 -0.1378589395 C 2.4267588924 -2.4533672294 -0.1608971412 C 3.1108041605 -1.4132025059 -0.2194727060 C 3.5138055701 -0.1366420008 -0.1437509487 C 3.2284231720 1.0241477223 0.0630876651 C 2.6978579211 2.2055748022 0.3329497864 C 2.0043437789 3.1850159679 0.4142247897 18 # ORCA AIMD Position Step 155, t=155.00 fs, E_Pot=-685.22608721 Hartree, Unit is Angstrom C 0.7835652764 3.8283690939 0.5095806833 C -0.4098545928 3.9477124381 0.5748945657 C -1.7073779696 3.4759229813 0.5828737210 C -2.5185698255 2.5796961530 0.4899818721 C -3.0700287963 1.3536427640 0.2205444304 C -3.2131373653 0.1758553369 -0.0329054501 C -3.2043741072 -1.1204182440 -0.3042692377 C -2.7731979989 -2.1925080458 -0.6180669305 C -1.8556053456 -3.2198708762 -0.7607421994 C -0.9034936872 -3.9154079019 -0.5366201410 C 0.4302425560 -4.0382134925 -0.2555539267 C 1.4144302454 -3.3541120454 -0.1441061930 C 2.4237516009 -2.4551809147 -0.1642228544 C 3.1108854374 -1.4171339209 -0.2208669702 C 3.5094208476 -0.1381771536 -0.1468930224 C 3.2374467387 1.0155760523 0.0723085371 C 2.7043654839 2.2081156756 0.3336573691 C 1.9985767920 3.1832137766 0.4207504937 18 # ORCA AIMD Position Step 156, t=156.00 fs, E_Pot=-685.22845787 Hartree, Unit is Angstrom C 0.7870834603 3.8303695976 0.5163845262 C -0.4100315196 3.9503858253 0.5770538604 C -1.7112017261 3.4714772787 0.5854676497 C -2.5166773119 2.5874763494 0.4871306144 C -3.0655188344 1.3554511656 0.2286873344 C -3.2157351615 0.1862847267 -0.0320118031 C -3.2029326825 -1.1240038930 -0.3089464174 C -2.7718745490 -2.1949161554 -0.6204972065 C -1.8644103590 -3.2225921519 -0.7632474418 C -0.9042715695 -3.9131116678 -0.5438471553 C 0.4292791425 -4.0376760871 -0.2590076247 C 1.4164405989 -3.3548551280 -0.1503666001 C 2.4220557067 -2.4552911736 -0.1675948457 C 3.1096362555 -1.4235503989 -0.2221582106 C 3.5048455229 -0.1402977046 -0.1500045968 C 3.2469094649 1.0074958146 0.0816853236 C 2.7112850256 2.2109697600 0.3341140420 C 1.9914335888 3.1821512494 0.4274661405 18 # ORCA AIMD Position Step 157, t=157.00 fs, E_Pot=-685.23049614 Hartree, Unit is Angstrom C 0.7917579478 3.8321928879 0.5232090107 C -0.4117574027 3.9527406449 0.5793033762 C -1.7133491880 3.4680890381 0.5881093923 C -2.5157440161 2.5939092608 0.4839100991 C -3.0607735091 1.3582455833 0.2371277439 C -3.2188415633 0.1970268261 -0.0309559228 C -3.2017661184 -1.1267550533 -0.3136310226 C -2.7693928912 -2.1993173909 -0.6233843307 C -1.8749367849 -3.2246131234 -0.7654466355 C -0.9041757300 -3.9111739796 -0.5509800351 C 0.4271383320 -4.0372379361 -0.2627808468 C 1.4199108057 -3.3554011202 -0.1566245489 C 2.4216002075 -2.4538930168 -0.1709957796 C 3.1072407740 -1.4320849098 -0.2233688361 C 3.5001950415 -0.1435420266 -0.1531400288 C 3.2565227616 1.0007305854 0.0912998329 C 2.7184115190 2.2142112838 0.3343460701 C 1.9835362132 3.1813073988 0.4342815929 18 # ORCA AIMD Position Step 158, t=158.00 fs, E_Pot=-685.23193576 Hartree, Unit is Angstrom C 0.7967743034 3.8339988928 0.5300753094 C -0.4146105277 3.9547143045 0.5816312522 C -1.7132223405 3.4663577013 0.5908420529 C -2.5162487545 2.5984660175 0.4803222110 C -3.0558022755 1.3623322761 0.2458635918 C -3.2224527268 0.2071183741 -0.0299334902 C -3.2008663873 -1.1282375262 -0.3182229313 C -2.7660571123 -2.2052884325 -0.6266457534 C -1.8865315203 -3.2264226608 -0.7673038129 C -0.9035840889 -3.9093775753 -0.5580653032 C 0.4241056505 -4.0367098777 -0.2668587238 C 1.4244830039 -3.3559777975 -0.1628850995 C 2.4220867419 -2.4515009855 -0.1743997907 C 3.1040898828 -1.4420245375 -0.2245280130 C 3.4955244106 -0.1482990318 -0.1563296243 C 3.2660604790 0.9958610201 0.1011962197 C 2.7255310735 2.2179328668 0.3343962863 C 1.9755505076 3.1801444977 0.4411043640 18 # ORCA AIMD Position Step 159, t=159.00 fs, E_Pot=-685.23260596 Hartree, Unit is Angstrom C 0.8012707811 3.8359615091 0.5370090855 C -0.4180250132 3.9562643450 0.5840259429 C -1.7105947533 3.4665482089 0.5936809778 C -2.5183558198 2.6009978581 0.4764139236 C -3.0506613596 1.3678185181 0.2548572478 C -3.2265473263 0.2158177219 -0.0291002250 C -3.2001487568 -1.1283113670 -0.3226958962 C -2.7623055908 -2.2121358361 -0.6301349671 C -1.8984297881 -3.2286122868 -0.7687879457 C -0.9029663370 -3.9074652522 -0.5651682380 C 0.4205890212 -4.0358497878 -0.2712119658 C 1.4297279421 -3.3568493698 -0.1691654757 C 2.4230410708 -2.4488736792 -0.1777761699 C 3.1007252059 -1.4524165150 -0.2256706477 C 3.4908279244 -0.1546838386 -0.1595502205 C 3.2753805151 0.9931203946 0.1113542065 C 2.7324547175 2.2222094704 0.3343175334 C 1.9680953831 3.1781874020 0.4478480692 18 # ORCA AIMD Position Step 160, t=160.00 fs, E_Pot=-685.23239350 Hartree, Unit is Angstrom C 0.8044939014 3.8382326468 0.5440334946 C -0.4214077871 3.9573748556 0.5864786784 C -1.7056525762 3.4685453514 0.5966030506 C -2.5218537353 2.6018152523 0.4722875473 C -3.0454751495 1.3745096932 0.2640159460 C -3.2310766053 0.2226800098 -0.0285509688 C -3.1994724084 -1.1270616777 -0.3270791781 C -2.7586613002 -2.2189895188 -0.6336661222 C -1.9098825920 -3.2317811828 -0.7698822539 C -0.9027614265 -3.9052097657 -0.5723519563 C 0.4170259009 -4.0344119297 -0.2758113624 C 1.4352020932 -3.3582746444 -0.1754872467 C 2.4238855781 -2.4469165776 -0.1810941512 C 3.0977696869 -1.4622014053 -0.2268336096 C 3.4860536535 -0.1624684439 -0.1627089921 C 3.2844180625 0.9923746900 0.1216785841 C 2.7390596376 2.2270458027 0.3341621233 C 1.9616545563 3.1750939086 0.4544425861 18 # ORCA AIMD Position Step 161, t=161.00 fs, E_Pot=-685.23145985 Hartree, Unit is Angstrom C 0.8059488581 3.8408999871 0.5511609086 C -0.4242435514 3.9580644644 0.5889874011 C -1.6989451140 3.4719045285 0.5995451034 C -2.5262100344 2.6016138778 0.4680947944 C -3.0404319379 1.3819157286 0.2731907799 C -3.2359593028 0.2275848652 -0.0283076009 C -3.1986749422 -1.1247096346 -0.3314315848 C -2.7556407075 -2.2249684557 -0.6370511430 C -1.9202813893 -3.2364265496 -0.7705930641 C -0.9032702424 -3.9024647246 -0.5796523885 C 0.4137850484 -4.0321830055 -0.2806398592 C 1.4405094373 -3.3604718434 -0.1818728007 C 2.4240418061 -2.4465280570 -0.1843287578 C 3.0958212854 -1.4703938514 -0.2280496475 C 3.4811278651 -0.1711066265 -0.1656489187 C 3.2931668142 0.9931879563 0.1320082004 C 2.7453143948 2.2323438667 0.3339716374 C 1.9564972435 3.1707150259 0.4608453599 18 # ORCA AIMD Position Step 162, t=162.00 fs, E_Pot=-685.23028499 Hartree, Unit is Angstrom C 0.8054636299 3.8439685607 0.5583905548 C -0.4261533336 3.9583832163 0.5915559872 C -1.6912492718 3.4759921447 0.6024187897 C -2.5306978107 2.6013281221 0.4640168888 C -3.0357754470 1.3893003661 0.2821858537 C -3.2410855063 0.2306819949 -0.0283267634 C -3.1976016803 -1.1215195511 -0.3358156726 C -2.7536771541 -2.2293114986 -0.6401304081 C -1.9292501453 -3.2428621350 -0.7709474367 C -0.9046034588 -3.8991878773 -0.5870703619 C 0.4111103213 -4.0290190947 -0.2856967741 C 1.4453285149 -3.3636058831 -0.1883407605 C 2.4230925508 -2.4483787506 -0.1874673291 C 3.0953112040 -1.4763022175 -0.2293420533 C 3.4759857808 -0.1798310595 -0.1681680153 C 3.3016501145 0.9949479458 0.1421389781 C 2.7512797421 2.2379056004 0.3337740552 C 1.9526577376 3.1651001566 0.4670430403 18 # ORCA AIMD Position Step 163, t=163.00 fs, E_Pot=-685.22938137 Hartree, Unit is Angstrom C 0.8031971786 3.8473519829 0.5657071664 C -0.4269281510 3.9584079583 0.5941931569 C -1.6834049041 3.4801427768 0.6051290907 C -2.5345623644 2.6019206719 0.4602345711 C -3.0317697592 1.3958200439 0.2907851297 C -3.2463269855 0.2323092495 -0.0285173711 C -3.1961307368 -1.1177368013 -0.3402811373 C -2.7530551213 -2.2314942691 -0.6427938527 C -1.9367023695 -3.2511552656 -0.7709880766 C -0.9066570537 -3.8954517461 -0.5945665805 C 0.4090887101 -4.0248572415 -0.2910011566 C 1.4494267542 -3.3677877331 -0.1949016803 C 2.4209043228 -2.4527378117 -0.1905142345 C 3.0963969229 -1.4796917203 -0.2307194900 C 3.4705925284 -0.1877773109 -0.1700488524 C 3.3098934227 0.9970096473 0.1518546573 C 2.7570944272 2.2434451142 0.3335819616 C 1.9499534885 3.1584778724 0.4730499249 18 # ORCA AIMD Position Step 164, t=164.00 fs, E_Pot=-685.22898701 Hartree, Unit is Angstrom C 0.7995924287 3.8508870118 0.5730814210 C -0.4265349877 3.9582350567 0.5969110793 C -1.6761852108 3.4837753193 0.6075891158 C -2.5371578544 2.6042007005 0.4569031150 C -3.0286581939 1.4006766262 0.2987795620 C -3.2515508693 0.2329008263 -0.0287622923 C -3.1941854690 -1.1135553510 -0.3448567751 C -2.7538799200 -2.2312847804 -0.6449874147 C -1.9428467079 -3.2611077036 -0.7707671436 C -0.9091337156 -3.8914324703 -0.6020646546 C 0.4076525103 -4.0197193772 -0.2965889713 C 1.4526633406 -3.3730783997 -0.2015558070 C 2.4176859160 -2.4593948677 -0.1934888723 C 3.0989174436 -1.4808416224 -0.2321756855 C 3.4649538990 -0.1940973046 -0.1710851530 C 3.3179058483 0.9988035211 0.1609506070 C 2.7629429200 2.2486238729 0.3333970923 C 1.9480479392 3.1512039605 0.4789000568 18 # ORCA AIMD Position Step 165, t=165.00 fs, E_Pot=-685.22906622 Hartree, Unit is Angstrom C 0.7952857971 3.8543626841 0.5804749117 C -0.4250982638 3.9579724138 0.5997229289 C -1.6702124840 3.4864618346 0.6097308992 C -2.5380381768 2.6086939192 0.4541340242 C -3.0266240823 1.4032479782 0.3059907152 C -3.2566324888 0.2329213808 -0.0289362427 C -3.1917363671 -1.1091145824 -0.3495499828 C -2.7560808609 -2.2287468550 -0.6467116977 C -1.9481356581 -3.2722893617 -0.7703364471 C -0.9116112187 -3.8873722448 -0.6094656664 C 0.4066039767 -4.0137148702 -0.3025061111 C 1.4549911292 -3.3794872762 -0.2082910644 C 2.4139561613 -2.4677057756 -0.1964197150 C 3.1024285718 -1.4804792073 -0.2336944896 C 3.4591178287 -0.1980638396 -0.1711065415 C 3.3256749777 0.9999111260 0.1692563210 C 2.7690064636 2.2531125069 0.3332186580 C 1.9465474726 3.1436806249 0.4846340051 18 # ORCA AIMD Position Step 166, t=166.00 fs, E_Pot=-685.22953842 Hartree, Unit is Angstrom C 0.7909950289 3.8575572293 0.5878463778 C -0.4228684411 3.9577292448 0.6026415755 C -1.6658952408 3.4879665781 0.6115130954 C -2.5370160393 2.6155533693 0.4519829011 C -3.0257582678 1.4031963949 0.3122903830 C -3.2614655960 0.2328126560 -0.0289219045 C -3.1888002746 -1.1045058503 -0.3543483507 C -2.7594450251 -2.2241965681 -0.6480124482 C -1.9531676754 -3.2841171757 -0.7697430781 C -0.9136384536 -3.8835338372 -0.6166674383 C 0.4056580657 -4.0070296828 -0.3087987383 C 1.4564591007 -3.3869730665 -0.2150849502 C 2.4104253757 -2.4767535809 -0.1993373869 C 3.1063210413 -1.4795808356 -0.2352550715 C 3.4531604095 -0.1991642057 -0.1699963288 C 3.3331688773 1.0001017682 0.1766485576 C 2.7754141766 2.2566522754 0.3330539182 C 1.9451042860 3.1362695330 0.4902858825 18 # ORCA AIMD Position Step 167, t=167.00 fs, E_Pot=-685.23034379 Hartree, Unit is Angstrom C 0.7874242129 3.8602627181 0.5951550679 C -0.4201826790 3.9576058597 0.6056809934 C -1.6633844852 3.4882665560 0.6129228484 C -2.5341949116 2.6245121411 0.4504467448 C -3.0260372011 1.4005426669 0.3176131906 C -3.2659695886 0.2329373549 -0.0286251566 C -3.1854397544 -1.0997630723 -0.3592224232 C -2.7636691670 -2.2181347758 -0.6489677435 C -1.9585660976 -3.2959619467 -0.7690267889 C -0.9148265771 -3.8801576806 -0.6235804944 C 0.4044868101 -3.9998992939 -0.3155092725 C 1.4572190128 -3.3954379377 -0.2219060564 C 2.4078254724 -2.4855741110 -0.2022679311 C 3.1099761613 -1.4791143119 -0.2368364404 C 3.4471631413 -0.1971780496 -0.1677029205 C 3.3403405935 0.9993428311 0.1830601013 C 2.7822074472 2.2590960381 0.3329264000 C 1.9434840107 3.1292338868 0.4958749095 18 # ORCA AIMD Position Step 168, t=168.00 fs, E_Pot=-685.23129471 Hartree, Unit is Angstrom C 0.7851673250 3.8623085771 0.6023650529 C -0.4174034771 3.9576832197 0.6088548427 C -1.6625548194 3.4875582043 0.6139799650 C -2.5299611904 2.6349166021 0.4494686733 C -3.0273301728 1.3956564426 0.3219584696 C -3.2700964317 0.2335329968 -0.0279888790 C -3.1817556433 -1.0948627031 -0.3641286814 C -2.7684073334 -2.2111745803 -0.6496766872 C -1.9648497352 -3.3072521970 -0.7682120090 C -0.9149600305 -3.8774087322 -0.6301464960 C 0.4027714185 -3.9925851153 -0.3226695003 C 1.4575266968 -3.4047203973 -0.2287159402 C 2.4067720835 -2.4933354506 -0.2052293917 C 3.1128793786 -1.4798374587 -0.2384190264 C 3.4411978852 -0.1922410719 -0.1642486962 C 3.3471331537 0.9978033819 0.1884855302 C 2.7893177213 2.2604370487 0.3328817969 C 1.9416130060 3.1226976658 0.5013979649 18 # ORCA AIMD Position Step 169, t=169.00 fs, E_Pot=-685.23191351 Hartree, Unit is Angstrom C 0.7846398220 3.8635716707 0.6094473994 C -0.4148521882 3.9580155988 0.6121772392 C -1.6630115160 3.4862464537 0.6147372112 C -2.5249493610 2.6458084144 0.4489470159 C -3.0294217251 1.3892042578 0.3253888296 C -3.2738324322 0.2346714380 -0.0270055243 C -3.1778764997 -1.0897250165 -0.3690122259 C -2.7733114859 -2.2039713531 -0.6502473886 C -1.9723344890 -3.3175509685 -0.7673041221 C -0.9140744995 -3.8753413188 -0.6363508393 C 0.4002491140 -3.9853466849 -0.3302956905 C 1.4577336401 -3.4145937953 -0.2354728220 C 2.4076621070 -2.4994712440 -0.2082327968 C 3.1146961082 -1.4821651199 -0.2399825829 C 3.4353158748 -0.1848709500 -0.1597350259 C 3.3534811703 0.9958537744 0.1929865324 C 2.7965720600 2.2607988255 0.3329871217 C 1.9395778727 3.1166445060 0.5068291062 18 # ORCA AIMD Position Step 170, t=170.00 fs, E_Pot=-685.23164192 Hartree, Unit is Angstrom C 0.7860172484 3.8639874046 0.6163843780 C -0.4127337269 3.9586278618 0.6156607941 C -1.6641499226 3.4848943963 0.6152786297 C -2.5199612228 2.6560644717 0.4487490431 C -3.0320473780 1.3820472816 0.3280216330 C -3.2772003199 0.2362472093 -0.0257218429 C -3.1739385868 -1.0842369778 -0.3738144196 C -2.7780683696 -2.1971498535 -0.6507855059 C -1.9810798941 -3.3265966384 -0.7662865939 C -0.9124959738 -3.8738832009 -0.6422276724 C 0.3967677728 -3.9784096696 -0.3383856448 C 1.4582403656 -3.4247899475 -0.2421378312 C 2.4106344714 -2.5037395363 -0.2112844098 C 3.1152959954 -1.4861210365 -0.2415040201 C 3.4295448667 -0.1759403539 -0.1543371148 C 3.3593186221 0.9940343028 0.1966860706 C 2.8037251791 2.2604098232 0.3333265243 C 1.9375995668 3.1109403419 0.5121250060 18 # ORCA AIMD Position Step 171, t=171.00 fs, E_Pot=-685.23030431 Hartree, Unit is Angstrom C 0.7892347357 3.8635417319 0.6231693851 C -0.4110869297 3.9595198676 0.6193180265 C -1.6652696091 3.4841306760 0.6157057485 C -2.5158492607 2.6645539860 0.4487317561 C -3.0349273481 1.3751371240 0.3300150055 C -3.2802543835 0.2380026328 -0.0242316347 C -3.1700656038 -1.0782931186 -0.3784861010 C -2.7824253176 -2.1912413076 -0.6513809114 C -1.9909129739 -3.3342940187 -0.7651273076 C -0.9108016776 -3.8728581248 -0.6478527368 C 0.3923245904 -3.9719366360 -0.3469199714 C 1.4594411319 -3.4350302881 -0.2486811815 C 2.4155617119 -2.5062439959 -0.2143886961 C 3.1147527570 -1.4913599588 -0.2429572743 C 3.4238903732 -0.1665699404 -0.1482850852 C 3.3645880868 0.9930003675 0.1997558939 C 2.8105058458 2.2595514810 0.3339910533 C 1.9359699293 3.1053874022 0.5172360632 18 # ORCA AIMD Position Step 172, t=172.00 fs, E_Pot=-685.22839714 Hartree, Unit is Angstrom C 0.7940195153 3.8622597835 0.6298065101 C -0.4097713329 3.9606732724 0.6231613976 C -1.6657375722 3.4845111860 0.6161148719 C -2.5133588071 2.6703212128 0.4487688009 C -3.0378010906 1.3693972352 0.3315463967 C -3.2830683336 0.2395964686 -0.0226565352 C -3.1663483102 -1.0718490593 -0.3829998129 C -2.7862081448 -2.1866278803 -0.6520968560 C -2.0015006564 -3.3406735394 -0.7637880019 C -0.9097291539 -3.8720292916 -0.6533273768 C 0.3870879136 -3.9660081059 -0.3558637086 C 1.4616575323 -3.4450654953 -0.2550891127 C 2.4220852266 -2.5074017510 -0.2175513628 C 3.1133158266 -1.4972427903 -0.2443126928 C 3.4183418938 -0.1579615724 -0.1418311160 C 3.3692512575 0.9934225300 0.2023886382 C 2.8166619580 2.2585110839 0.3350675194 C 1.9349874967 3.0997796471 0.5221175129 18 # ORCA AIMD Position Step 173, t=173.00 fs, E_Pot=-685.22691428 Hartree, Unit is Angstrom C 0.7999567913 3.8601934984 0.6363057212 C -0.4084952699 3.9620593270 0.6272019386 C -1.6651618927 3.4863686110 0.6165678822 C -2.5129619213 2.6727518680 0.4487822317 C -3.0404574997 1.3656078968 0.3327817172 C -3.2857182684 0.2407004296 -0.0211171499 C -3.1628312533 -1.0649692126 -0.3873592156 C -2.7893300631 -2.1835101417 -0.6529611870 C -2.0124434111 -3.3458346633 -0.7622342101 C -0.9100488354 -3.8711504862 -0.6587582431 C 0.3813878573 -3.9606192496 -0.3651693327 C 1.4650821488 -3.4547023636 -0.2613660637 C 2.4296773869 -2.5078743736 -0.2207787047 C 3.1113649524 -1.5029389733 -0.2455386633 C 3.4128794593 -0.1511975091 -0.1352039076 C 3.3732965750 0.9958469836 0.2047541374 C 2.8219981294 2.2575386262 0.3366304281 C 1.9349003066 3.0939574983 0.5267376119 18 # ORCA AIMD Position Step 174, t=174.00 fs, E_Pot=-685.22668946 Hartree, Unit is Angstrom C 0.8065702229 3.8574068070 0.6426756172 C -0.4068797558 3.9636423390 0.6314453925 C -1.6635084260 3.4897076027 0.6170709043 C -2.5147436341 2.6716823798 0.4487632682 C -3.0427571279 1.3643037154 0.3338442187 C -3.2882612613 0.2411030473 -0.0197021945 C -3.1595109448 -1.0578580323 -0.3915984405 C -2.7917859773 -2.1819010877 -0.6539650111 C -2.0233570509 -3.3498896950 -0.7604453585 C -0.9124324506 -3.8700124207 -0.6642316842 C 0.3756716546 -3.9556936143 -0.3747777318 C 1.4697483714 -3.4638146480 -0.2675316846 C 2.4377219483 -2.5084595665 -0.2240773342 C 3.1093482577 -1.5075453171 -0.2466006286 C 3.4074824127 -0.1470450702 -0.1285658530 C 3.3767437291 1.0005395315 0.2069530655 C 2.8263967039 2.2568213628 0.3387320882 C 1.9358585042 3.0878529028 0.5310821159 18 # ORCA AIMD Position Step 175, t=175.00 fs, E_Pot=-685.22787552 Hartree, Unit is Angstrom C 0.8133981342 3.8539648464 0.6489154687 C -0.4045422548 3.9653781463 0.6358872027 C -1.6611102521 3.4941891343 0.6175701212 C -2.5183786709 2.6674224475 0.4487755731 C -3.0446476439 1.3656931255 0.3347889654 C -3.2907175725 0.2407884986 -0.0184444054 C -3.1563439014 -1.0508569102 -0.3957740312 C -2.7936408081 -2.1816459502 -0.6550657589 C -2.0339303781 -3.3529241266 -0.7584212847 C -0.9173299166 -3.8684775532 -0.6697914035 C 0.3704257663 -3.9511083379 -0.3846206922 C 1.4755293137 -3.4723353957 -0.2736137755 C 2.4456118294 -2.5099483935 -0.2274519188 C 3.1076993563 -1.5102314923 -0.2474608451 C 3.4021393780 -0.1458120199 -0.1219845197 C 3.3796434784 1.0073635055 0.2089828385 C 2.8298301402 2.2564677861 0.3413941023 C 1.9378791277 3.0815226342 0.5351563628 18 # ORCA AIMD Position Step 176, t=176.00 fs, E_Pot=-685.22988065 Hartree, Unit is Angstrom C 0.8200592820 3.8499254386 0.6550143514 C -0.4011851156 3.9672094344 0.6405109638 C -1.6585577184 3.4992177391 0.6179683223 C -2.5232125998 2.6606821958 0.4489379285 C -3.0461709258 1.3696204047 0.3355934765 C -3.2930639281 0.2399611149 -0.0173124728 C -3.1532620606 -1.0443954186 -0.3999513969 C -2.7950121179 -2.1824629988 -0.6561987277 C -2.0439690435 -3.3549792202 -0.7561828465 C -0.9248729135 -3.8664999878 -0.6754279515 C 0.3660773840 -3.9467195458 -0.3946322370 C 1.4821672998 -3.4802460333 -0.2796455298 C 2.4528629934 -2.5129581261 -0.2309040606 C 3.1067374948 -1.5104124768 -0.2480810973 C 3.3968554372 -0.1472943728 -0.1154267988 C 3.3820735783 1.0157533722 0.2107357735 C 2.8323702352 2.2564970251 0.3446028871 C 1.9408285157 3.0751597166 0.5389885668 18 # ORCA AIMD Position Step 177, t=177.00 fs, E_Pot=-685.23173919 Hartree, Unit is Angstrom C 0.8262990816 3.8453305250 0.6609573163 C -0.3966667229 3.9690620235 0.6452926284 C -1.6565134180 3.5040989222 0.6181540395 C -2.5284173690 2.6524225624 0.4493948953 C -3.0474565611 1.3755966177 0.3361672813 C -3.2952405226 0.2390011773 -0.0162227508 C -3.1501892108 -1.0389093055 -0.4041906138 C -2.7960528761 -2.1839995096 -0.6572904448 C -2.0534215348 -3.3560495771 -0.7537698446 C -0.9348368542 -3.8641306753 -0.6810805527 C 0.3629039388 -3.9423832360 -0.4047680274 C 1.4893252540 -3.4875707116 -0.2856665398 C 2.4592198795 -2.5177836241 -0.2344365323 C 3.1065804582 -1.5078980941 -0.2484270402 C 3.3916537046 -0.1508500764 -0.1087783189 C 3.3841307463 1.0248184632 0.2120324103 C 2.8341867914 2.2568391011 0.3483121036 C 1.9444338422 3.0690736971 0.5426332641 18 # ORCA AIMD Position Step 178, t=178.00 fs, E_Pot=-685.23261855 Hartree, Unit is Angstrom C 0.8320012140 3.8402046478 0.6667325074 C -0.3910386921 3.9708428772 0.6502056281 C -1.6555351765 3.5081940121 0.6180290500 C -2.5331518095 2.6436887614 0.4502892025 C -3.0487013700 1.3828933696 0.3363756210 C -3.2971658946 0.2383674360 -0.0150673702 C -3.1470592127 -1.0347522640 -0.4085329592 C -2.7969314637 -2.1858921544 -0.6582720129 C -2.0623770437 -3.3560940766 -0.7512333177 C -0.9466734263 -3.8615043893 -0.6866513973 C 0.3609869705 -3.9379722042 -0.4150180997 C 1.4966440143 -3.4943651335 -0.2917232717 C 2.4646984096 -2.5243316304 -0.2380534803 C 3.1071109310 -1.5029529527 -0.2484736851 C 3.3865731199 -0.1555705963 -0.1018824070 C 3.3859179996 1.0335337986 0.2126724331 C 2.8355288720 2.2573456652 0.3524516609 C 1.9483267018 3.0636472411 0.5461680749 18 # ORCA AIMD Position Step 179, t=179.00 fs, E_Pot=-685.23221671 Hartree, Unit is Angstrom C 0.8371618809 3.8345601898 0.6723344165 C -0.3845405256 3.9724424975 0.6552243570 C -1.6559648824 3.5110213250 0.6175252056 C -2.5366768254 2.6354779613 0.4517434161 C -3.0501404315 1.3906671741 0.3360684792 C -3.2987524720 0.2384861866 -0.0137482772 C -3.1438325657 -1.0321308084 -0.4129858784 C -2.7978164980 -2.1878111003 -0.6590890721 C -2.0710276907 -3.3550559424 -0.7486292684 C -0.9596031340 -3.8588140760 -0.6920259003 C 0.3602193778 -3.9333869734 -0.4254053821 C 1.5037878806 -3.5007010774 -0.2978678666 C 2.4695516406 -2.5321639659 -0.2417578202 C 3.1080114514 -1.4962424505 -0.2482097800 C 3.3816655457 -0.1604746311 -0.0945817561 C 3.3875299274 1.0409346252 0.2124814584 C 2.8366873272 2.2578167581 0.3569405885 C 1.9521119193 3.0592758853 0.5496830250 18 # ORCA AIMD Position Step 180, t=180.00 fs, E_Pot=-685.23090266 Hartree, Unit is Angstrom C 0.8418395674 3.8284103846 0.6777653476 C -0.3775550048 3.9737413607 0.6603255472 C -1.6578931447 3.5122980008 0.6166118879 C -2.5384227055 2.6286426569 0.4538498854 C -3.0520140572 1.3980854107 0.3351064067 C -3.2999186132 0.2396630215 -0.0122039927 C -3.1405055011 -1.0310714282 -0.4175186070 C -2.7988685563 -2.1894840334 -0.6597060232 C -2.0796041344 -3.3528965914 -0.7460106464 C -0.9727466087 -3.8562747462 -0.6970906122 C 0.3603555860 -3.9285584745 -0.4359759172 C 1.5104718727 -3.5066521270 -0.3041548530 C 2.4741780664 -2.5406203139 -0.2455487282 C 3.1088479798 -1.4886927131 -0.2476414317 C 3.3769918450 -0.1646644004 -0.0867493397 C 3.3890402028 1.0462580822 0.2113415596 C 2.8379439510 2.2580424448 0.3617002137 C 1.9554496185 3.0562984030 0.5532654863 18 # ORCA AIMD Position Step 181, t=181.00 fs, E_Pot=-685.22951499 Hartree, Unit is Angstrom C 0.8460939514 3.8217854987 0.6830345163 C -0.3705395686 3.9746207089 0.6654888309 C -1.6611745099 3.5119437001 0.6152958865 C -2.5380270337 2.6238140395 0.4566653939 C -3.0545332054 1.4044413462 0.3333803302 C -3.3005973578 0.2420342379 -0.0104246859 C -3.1371135413 -1.0314229180 -0.4220605632 C -2.8002373991 -2.1907018608 -0.6601046406 C -2.0882935449 -3.3496317699 -0.7434259437 C -0.9852657636 -3.8540825960 -0.7017483516 C 0.3610786990 -3.9234476189 -0.4467839706 C 1.5164722347 -3.5122824133 -0.3106373891 C 2.4790195704 -2.5489640261 -0.2494211814 C 3.1091625332 -1.4813184425 -0.2467902252 C 3.3726157787 -0.1674380448 -0.0783066050 C 3.3904934380 1.0490201318 0.2092041769 C 2.8395178441 2.2578515148 0.3666677224 C 1.9581354139 3.0549289919 0.5569830950 18 # ORCA AIMD Position Step 182, t=182.00 fs, E_Pot=-685.22885336 Hartree, Unit is Angstrom C 0.8499269693 3.8147512195 0.6881572407 C -0.3639596359 3.9749700469 0.6706947067 C -1.6654578360 3.5100685579 0.6136200256 C -2.5353584739 2.6213425219 0.4602058018 C -3.0578468659 1.4092460205 0.3308274067 C -3.3007423032 0.2455486420 -0.0084583634 C -3.1337318675 -1.0328770741 -0.4265063529 C -2.8020596157 -2.1913153977 -0.6602825668 C -2.0971596231 -3.3453689845 -0.7409162543 C -0.9964808118 -3.8523768987 -0.7059273770 C 0.3620605498 -3.9180432338 -0.4578774111 C 1.5216265039 -3.5176357908 -0.3173625127 C 2.4844718903 -2.5565039034 -0.2533630384 C 3.1085504244 -1.4750657885 -0.2456869877 C 3.3685973148 -0.1683714264 -0.0692362899 C 3.3919016976 1.0490466110 0.2060926283 C 2.8415219498 2.2571532276 0.3718025703 C 1.9601614059 3.0552068014 0.5608690919 18 # ORCA AIMD Position Step 183, t=183.00 fs, E_Pot=-685.22916423 Hartree, Unit is Angstrom C 0.8532427993 3.8074227575 0.6931516441 C -0.3582272829 3.9746938265 0.6759214364 C -1.6702214730 3.5069622122 0.6116614739 C -2.5305384484 2.6212493372 0.4644386027 C -3.0620142318 1.4122924151 0.3274438032 C -3.3003312646 0.2499687629 -0.0064103307 C -3.1304725935 -1.0349969788 -0.4307208130 C -2.8044579200 -2.1912280942 -0.6602514486 C -2.1060842490 -3.3403365597 -0.7385165787 C -1.0059483704 -3.8512128439 -0.7095830211 C 0.3630085031 -3.9123577957 -0.4692825824 C 1.5258294981 -3.5227275858 -0.3243655196 C 2.4908187645 -2.5626851250 -0.2573552869 C 3.1067148978 -1.4706855256 -0.2443647930 C 3.3649851423 -0.1673739162 -0.0595925423 C 3.3932443843 1.0464796806 0.2021017635 C 2.8439421367 2.2559592240 0.3770864031 C 1.9617405643 3.0569728079 0.5649135506 18 # ORCA AIMD Position Step 184, t=184.00 fs, E_Pot=-685.22994305 Hartree, Unit is Angstrom C 0.8558507765 3.7999605310 0.6980362805 C -0.3536633744 3.9737190311 0.6811437958 C -1.6748045278 3.5030831582 0.6095296555 C -2.5239570547 2.6231919474 0.4692764107 C -3.0669840605 1.4137002520 0.3232951159 C -3.2993732950 0.2548960630 -0.0044333600 C -3.1274770403 -1.0372608921 -0.4345526312 C -2.8075305998 -2.1904074773 -0.6600368211 C -2.1147579553 -3.3348786836 -0.7362564002 C -1.0134896204 -3.8505503893 -0.7126953763 C 0.3636935214 -3.9064199303 -0.4809986100 C 1.5290341248 -3.5275335220 -0.3316674408 C 2.4981862726 -2.5671620579 -0.2613757796 C 3.1034988206 -1.4686378003 -0.2428474468 C 3.3618095285 -0.1647372507 -0.0495079132 C 3.3944745962 1.0417761295 0.1973948910 C 2.8466508892 2.2543797143 0.3825171828 C 1.9632725469 3.0598946904 0.5690672951 18 # ORCA AIMD Position Step 185, t=185.00 fs, E_Pot=-685.23033434 Hartree, Unit is Angstrom C 0.8574932451 3.7925503014 0.7028319624 C -0.3504708297 3.9719988754 0.6863369239 C -1.6784540095 3.4990314532 0.6073574996 C -2.5162473218 2.6264976154 0.4745825656 C -3.0726017167 1.4138927245 0.3185122407 C -3.2979082594 0.2598063384 -0.0027144397 C -3.1249013403 -1.0391077284 -0.4378463402 C -2.8113468388 -2.1888856887 -0.6596754644 C -2.1227283765 -3.3294164064 -0.7341623379 C -1.0191722119 -3.8502655993 -0.7152681020 C 0.3639622374 -3.9002690138 -0.4930024677 C 1.5312551396 -3.5319924597 -0.3392780866 C 2.5065280848 -2.5698433687 -0.2654068423 C 3.0988995053 -1.4690358112 -0.2411400775 C 3.3590726091 -0.1611243036 -0.0391813305 C 3.3955282627 1.0356736965 0.1921903377 C 2.8494495323 2.2525874234 0.3881018973 C 1.9652713893 3.0635271690 0.5732560213 18 # ORCA AIMD Position Step 186, t=186.00 fs, E_Pot=-685.22982935 Hartree, Unit is Angstrom C 0.8579090015 3.7853705376 0.7075609487 C -0.3487403188 3.9695108963 0.6914795043 C -1.6803923050 3.4954879936 0.6052884360 C -2.5082078470 2.6302680294 0.4801879319 C -3.0786383064 1.4135173381 0.3132749243 C -3.2960026021 0.2641132355 -0.0014531391 C -3.1228987363 -1.0399948549 -0.4404619432 C -2.8159383728 -2.1867645459 -0.6592120761 C -2.1294907173 -3.3243801078 -0.7322549637 C -1.0232432721 -3.8501794985 -0.7173229317 C 0.3637348638 -3.8939448359 -0.5052626270 C 1.5325670853 -3.5360088690 -0.3472012833 C 2.5156217659 -2.5709196877 -0.2694431351 C 3.0930681859 -1.4716394562 -0.2392230503 C 3.3567466397 -0.1574974909 -0.0288538778 C 3.3963377615 1.0291184032 0.1867394782 C 2.8521280298 2.2507679804 0.3938468608 C 1.9682553234 3.0674060768 0.5774039588 18 # ORCA AIMD Position Step 187, t=187.00 fs, E_Pot=-685.22876289 Hartree, Unit is Angstrom C 0.8569044021 3.7785560972 0.7122443110 C -0.3484680403 3.9662569951 0.6965553527 C -1.6799247153 3.4931108146 0.6034578617 C -2.5006703854 2.6335486199 0.4859160193 C -3.0848350544 1.4133121181 0.3077846794 C -3.2937380711 0.2672554237 -0.0008360277 C -3.1216028024 -1.0394577017 -0.4422886057 C -2.8212955755 -2.1842067776 -0.6586934580 C -2.1345842796 -3.3201382809 -0.7305477260 C -1.0260386108 -3.8500948404 -0.7188942766 C 0.3629919568 -3.8874810444 -0.5177464537 C 1.5330953468 -3.5394618410 -0.3554395694 C 2.5250862524 -2.5708611919 -0.2734973832 C 3.0862932286 -1.4758950249 -0.2370522748 C 3.3547791626 -0.1549658604 -0.0187722446 C 3.3968433342 1.0231359954 0.1812940546 C 2.8545207620 2.2490715247 0.3997494004 C 1.9726362503 3.0711445113 0.5814540797 18 # ORCA AIMD Position Step 188, t=188.00 fs, E_Pot=-685.22823625 Hartree, Unit is Angstrom C 0.8544149956 3.7721738732 0.7168958802 C -0.3495755042 3.9622646160 0.7015543956 C -1.6765788419 3.4923959423 0.6019698138 C -2.4943372627 2.6355328227 0.4916126880 C -3.0909494454 1.4139489231 0.3022289916 C -3.2911946268 0.2688021394 -0.0010071871 C -3.1211119168 -1.0371736827 -0.4432524566 C -2.8273733225 -2.1814067231 -0.6581595491 C -2.1376685579 -3.3169325437 -0.7290523960 C -1.0278879877 -3.8498358032 -0.7200220098 C 0.3617599760 -3.8809094361 -0.5304203374 C 1.5329938922 -3.5422159396 -0.3639937661 C 2.5344181201 -2.5703793460 -0.2776020371 C 3.0789702545 -1.4810123493 -0.2345622856 C 3.3531073310 -0.1545709381 -0.0091530880 C 3.3969981554 1.0186553154 0.1760727232 C 2.8565411096 2.2475787796 0.4057885577 C 1.9786317373 3.0745034203 0.5853817541 18 # ORCA AIMD Position Step 189, t=189.00 fs, E_Pot=-685.22919794 Hartree, Unit is Angstrom C 0.8505525155 3.7662166524 0.7215159262 C -0.3519210524 3.9575945863 0.7064668965 C -1.6702517703 3.4935321236 0.6008812006 C -2.4896281731 2.6357453655 0.4971645498 C -3.0967873733 1.4158916530 0.2967539115 C -3.2884393787 0.2685615652 -0.0020369301 C -3.1214752259 -1.0330219763 -0.4433319847 C -2.8340894500 -2.1785611569 -0.6576385681 C -2.1385806984 -3.3148475982 -0.7277733884 C -1.0290459356 -3.8492739823 -0.7207472171 C 0.3601010444 -3.8742640709 -0.5432370304 C 1.5324257982 -3.5441331477 -0.3728599125 C 2.5430388725 -2.5703399144 -0.2818032425 C 3.0715594033 -1.4860798774 -0.2316802184 C 3.3516734259 -0.1570447987 -0.0001524603 C 3.3967726059 1.0163063387 0.1712312370 C 2.8581953056 2.2462902103 0.4119199647 C 1.9862096797 3.0774274494 0.5891979085 18 # ORCA AIMD Position Step 190, t=190.00 fs, E_Pot=-685.23162065 Hartree, Unit is Angstrom C 0.8456137364 3.7606113591 0.7260872714 C -0.3552911761 3.9523493355 0.7112832856 C -1.6613059685 3.4963154844 0.6001927166 C -2.4865905034 2.6341450461 0.5025067980 C -3.1022214908 1.4193017302 0.2914447114 C -3.2855221321 0.2666625027 -0.0038988405 C -3.1226859009 -1.0271310848 -0.4425690734 C -2.8413224685 -2.1758396031 -0.6571415721 C -2.1373660817 -3.3137972565 -0.7267086186 C -1.0296506185 -3.8483466520 -0.7211111301 C 0.3581053188 -3.8675898134 -0.5561291246 C 1.5315412509 -3.5450882934 -0.3820217007 C 2.5503740414 -2.5716195276 -0.2861500309 C 3.0645179752 -1.4902219831 -0.2283380078 C 3.3504393371 -0.1626044360 0.0081513769 C 3.3961549916 1.0162506006 0.1668473281 C 2.8595785974 2.2451290813 0.4180725249 C 1.9950792385 3.0800463175 0.5929448653 18 # ORCA AIMD Position Step 191, t=191.00 fs, E_Pot=-685.23435854 Hartree, Unit is Angstrom C 0.8400518451 3.7552364795 0.7305800271 C -0.3593935748 3.9466713229 0.7159990997 C -1.6505520995 3.5001797505 0.5998546636 C -2.4849167054 2.6310980342 0.5076199912 C -3.1071945727 1.4240245300 0.2863172786 C -3.2824743438 0.2635687653 -0.0064666065 C -3.1246750736 -1.0198879774 -0.4410674191 C -2.8489273476 -2.1733590753 -0.6566577113 C -2.1342798100 -3.3135261628 -0.7258539689 C -1.0297113588 -3.8470613857 -0.7211578150 C 0.3558814990 -3.8609374284 -0.5690126287 C 1.5304606773 -3.5449936057 -0.3914556539 C 2.5559615574 -2.5749247848 -0.2906835077 C 3.0582097252 -1.4927971309 -0.2244933694 C 3.3493935686 -0.1708724159 0.0157662143 C 3.3951519921 1.0181249680 0.1629200126 C 2.8608542265 2.2439587436 0.4241592416 C 2.0047358317 3.0826395636 0.5966901389 18 # ORCA AIMD Position Step 192, t=192.00 fs, E_Pot=-685.23600820 Hartree, Unit is Angstrom C 0.8344113962 3.7499411854 0.7349603831 C -0.3638612434 3.9407332279 0.7206223669 C -1.6391087427 3.5043261345 0.5997846386 C -2.4840608761 2.6272396263 0.5125182162 C -3.1117105481 1.4296637987 0.2813297672 C -3.2793147394 0.2600079494 -0.0095373014 C -3.1273277545 -1.0118937399 -0.4389874168 C -2.8567458360 -2.1711781665 -0.6561594194 C -2.1297571007 -3.3136464244 -0.7251975899 C -1.0291254306 -3.8454885186 -0.7209311521 C 0.3535476553 -3.8543578955 -0.5818028488 C 1.5292651176 -3.5438067516 -0.4011422336 C 2.5595495537 -2.5806164598 -0.2954332196 C 3.0528185229 -1.4935716015 -0.2201421814 C 3.3485516421 -0.1809727825 0.0227708852 C 3.3937838181 1.0211438101 0.1593927116 C 2.8622192124 2.2426164561 0.4300923666 C 2.0145601483 3.0855714935 0.6005199269 18 # ORCA AIMD Position Step 193, t=193.00 fs, E_Pot=-685.23576440 Hartree, Unit is Angstrom C 0.8292506051 3.7445738052 0.7392013333 C -0.3682684829 3.9347203126 0.7251788653 C -1.6282003071 3.5079044934 0.5998866538 C -2.4834044046 2.6232774403 0.5172308081 C -3.1158068885 1.4357103692 0.2764035482 C -3.2760631770 0.2568419732 -0.0128679082 C -3.1305056776 -1.0038744706 -0.4365238430 C -2.8646182368 -2.1693114053 -0.6556075934 C -2.1243468161 -3.3136967279 -0.7247224100 C -1.0277113231 -3.8437394292 -0.7204788198 C 0.3512237284 -3.8478964899 -0.5944350332 C 1.5279841849 -3.5415350161 -0.4110745750 C 2.5611322821 -2.5886227839 -0.3003980246 C 3.0483167633 -1.4927928415 -0.2153248011 C 3.3479493567 -0.1917541093 0.0292912129 C 3.3920826601 1.0243169364 0.1561819264 C 2.8638586042 2.2409503451 0.4358017759 C 2.0239338299 3.0892105765 0.6045203414 18 # ORCA AIMD Position Step 194, t=194.00 fs, E_Pot=-685.23394475 Hartree, Unit is Angstrom C 0.8250762636 3.7390026294 0.7432856893 C -0.3721644312 3.9288135468 0.7297086426 C -1.6189706019 3.5101607357 0.6000703832 C -2.4824072290 2.6198290460 0.5217847357 C -3.1195250143 1.4416776160 0.2714549630 C -3.2727445343 0.2549210090 -0.0162183043 C -3.1340698167 -0.9965776748 -0.4338811816 C -2.8723893568 -2.1677568831 -0.6549592105 C -2.1186262764 -3.3132046998 -0.7244077262 C -1.0252721628 -3.8419356228 -0.7198494181 C 0.3490249193 -3.8415922561 -0.6068662263 C 1.5266030021 -3.5382290536 -0.4212613721 C 2.5609250870 -2.5984737196 -0.3055430378 C 3.0444919665 -1.4911281021 -0.2101243317 C 3.3476343814 -0.2020376783 0.0354638549 C 3.3900847687 1.0266798239 0.1532097895 C 2.8658937439 2.2388643595 0.4412441674 C 2.0323475528 3.0938454478 0.6087637165 18 # ORCA AIMD Position Step 195, t=195.00 fs, E_Pot=-685.23176384 Hartree, Unit is Angstrom C 0.8222882705 3.7331315406 0.7472066478 C -0.3751198931 3.9231700256 0.7342591042 C -1.6123343606 3.5105359884 0.6002671709 C -2.4806972878 2.6173223536 0.5261898066 C -3.1228892656 1.4471977245 0.2664206125 C -3.2693919829 0.2549501449 -0.0193908001 C -3.1379027627 -0.9906670825 -0.4312431004 C -2.8799120589 -2.1665173726 -0.6541746011 C -2.1131103986 -3.3117496610 -0.7242308554 C -1.0216715155 -3.8401723712 -0.7190912394 C 0.3470607586 -3.8354830667 -0.6190695724 C 1.5250724462 -3.5339752355 -0.4317239580 C 2.5592974040 -2.6094301676 -0.3108056355 C 3.0410193912 -1.4894907074 -0.2046552663 C 3.3476536507 -0.2108202132 0.0414092153 C 3.3878237746 1.0274628484 0.1504255397 C 2.8683477137 2.2363553284 0.4464046850 C 2.0394769687 3.0996179596 0.6132949542 18 # ORCA AIMD Position Step 196, t=196.00 fs, E_Pot=-685.23056552 Hartree, Unit is Angstrom C 0.8211427692 3.7269125656 0.7509672416 C -0.3767848217 3.9179045149 0.7388725500 C -1.6088708280 3.5087177304 0.6004405691 C -2.4781142139 2.6159555850 0.5304311002 C -3.1258936791 1.4520722733 0.2612745155 C -3.2660453012 0.2573867783 -0.0222589537 C -3.1419215181 -0.9866345407 -0.4287477304 C -2.8870481546 -2.1656120323 -0.6532219715 C -2.1081752689 -3.3090169520 -0.7241699332 C -1.0169067582 -3.8384894892 -0.7182537479 C 0.3454378319 -3.8296074192 -0.6310274417 C 1.5233204078 -3.5288925246 -0.4424893694 C 2.5566956426 -2.6206374577 -0.3161007502 C 3.0375500296 -1.4888299868 -0.1990442457 C 3.3480397860 -0.2174084518 0.0472097499 C 3.3853230727 1.0261865696 0.1478174880 C 2.8711255780 2.2335326371 0.4512946572 C 2.0452275410 3.1064808430 0.6181214554 18 # ORCA AIMD Position Step 197, t=197.00 fs, E_Pot=-685.23101525 Hartree, Unit is Angstrom C 0.8217266017 3.7203586001 0.7545776003 C -0.3769392212 3.9130771226 0.7435712901 C -1.6087530220 3.5046676709 0.6005941711 C -2.4747232691 2.6156933642 0.5344635302 C -3.1284997185 1.4562810566 0.2560392088 C -3.2627500294 0.2623718009 -0.0247838609 C -3.1460802559 -0.9847402740 -0.4264704209 C -2.8936693442 -2.1650766694 -0.6520799434 C -2.1040058622 -3.3048383168 -0.7242057661 C -1.0111659430 -3.8368524645 -0.7173886423 C 0.3442667618 -3.8240102434 -0.6427201588 C 1.5212615478 -3.5231339260 -0.4535766109 C 2.5535803606 -2.6312473063 -0.3213271347 C 3.0337872408 -1.4899456288 -0.1934107937 C 3.3487986778 -0.2214896502 0.0528939934 C 3.3825941823 1.0226922389 0.1454163955 C 2.8740205005 2.2306132200 0.4559422289 C 2.0497375827 3.1141863753 0.6232062439 18 # ORCA AIMD Position Step 198, t=198.00 fs, E_Pot=-685.23276003 Hartree, Unit is Angstrom C 0.8239430739 3.7135485822 0.7580518417 C -0.3755238812 3.9086882561 0.7483489210 C -1.6117138812 3.4986346630 0.6007737652 C -2.4708116425 2.6162799177 0.5382148338 C -3.1306440261 1.4599684828 0.2507863561 C -3.2595574205 0.2696977054 -0.0270168455 C -3.1503666315 -0.9849842234 -0.4244226702 C -2.8996615455 -2.1649557238 -0.6507376215 C -2.1005758958 -3.2992153598 -0.7243207814 C -1.0048510227 -3.8351484529 -0.7165485492 C 0.3436597988 -3.8187475939 -0.6541153332 C 1.5188145656 -3.5168833908 -0.4649869816 C 2.5503867196 -2.6405052873 -0.3263780961 C 3.0295356063 -1.4933585996 -0.1878494609 C 3.3498982551 -0.2231584499 0.0584288035 C 3.3796376046 1.0171374703 0.1432913743 C 2.8767466877 2.2278938595 0.4603797060 C 2.0533503339 3.1223073552 0.6284709172 18 # ORCA AIMD Position Step 199, t=199.00 fs, E_Pot=-685.23467369 Hartree, Unit is Angstrom C 0.8275225332 3.7066204763 0.7614098530 C -0.3726405456 3.9046785026 0.7531716073 C -1.6170655646 3.4911405129 0.6010654476 C -2.4668639930 2.6172676813 0.5415945866 C -3.1322531018 1.4634119005 0.2456262053 C -3.2565235732 0.2788312896 -0.0290917697 C -3.1547959159 -0.9871158060 -0.4225534232 C -2.9049382663 -2.1652910220 -0.6491939936 C -2.0976706342 -3.2923091247 -0.7245010826 C -0.9985351042 -3.8332017660 -0.7157862362 C 0.3437183713 -3.8138797505 -0.6651814409 C 1.5159179504 -3.5103437419 -0.4767052743 C 2.5474843363 -2.6478261638 -0.3311529475 C 3.0247271803 -1.4992449182 -0.1824156477 C 3.3512665598 -0.2229031933 0.0637297188 C 3.3764430801 1.0099681210 0.1415407310 C 2.8789925034 2.2256951474 0.4646366850 C 2.0565594630 3.1303027120 0.6338079152 18 # ORCA AIMD Position Step 200, t=200.00 fs, E_Pot=-685.23563749 Hartree, Unit is Angstrom C 0.8320695224 3.6997480073 0.7646797452 C -0.3685193779 3.9009387787 0.7579871166 C -1.6237948453 3.4829236110 0.6015858993 C -2.4635089756 2.6180717733 0.5445082230 C -3.1332623441 1.4669731405 0.2406876563 C -3.2537069084 0.2889964727 -0.0312032935 C -3.1594057233 -0.9906888319 -0.4207647643 C -2.9094517185 -2.1661118823 -0.6474548188 C -2.0949472191 -3.2843951259 -0.7247370400 C -0.9928694913 -3.8308066128 -0.7151500389 C 0.3445048333 -3.8094661326 -0.6759009725 C 1.5125572750 -3.5037077715 -0.4887096905 C 2.5451411843 -2.6528555305 -0.3355764213 C 3.0194220458 -1.5074339523 -0.1771162191 C 3.3527987299 -0.2215328340 0.0686812474 C 3.3729887622 1.0018581146 0.1402788941 C 2.8804816641 2.2242969084 0.4687342962 C 2.0599283843 3.1376070074 0.6391028535 18 # ORCA AIMD Position Step 201, t=201.00 fs, E_Pot=-685.23525744 Hartree, Unit is Angstrom C 0.8371389050 3.6931131560 0.7678959177 C -0.3634690432 3.8973307834 0.7627373880 C -1.6307235152 3.4748358368 0.6024669930 C -2.4614288656 2.6180623054 0.5468718297 C -3.1336327578 1.4710266510 0.2360942412 C -3.2511666266 0.2992985878 -0.0335744553 C -3.1642471607 -0.9951433941 -0.4189333393 C -2.9131963717 -2.1674286688 -0.6455284390 C -2.0920192647 -3.2758026722 -0.7250235541 C -0.9884643394 -3.8277653190 -0.7146812789 C 0.3460040166 -3.8055651961 -0.6862808575 C 1.5087941005 -3.4971288050 -0.5009766134 C 2.5434909175 -2.6555087537 -0.3396124887 C 3.0137978845 -1.5174514064 -0.1719084384 C 3.3543715196 -0.2200494874 0.0731592890 C 3.3692420638 0.9936185121 0.1396248429 C 2.8810259136 2.2238787931 0.4726779143 C 2.0639930213 3.1437229601 0.6442554099 18 # ORCA AIMD Position Step 202, t=202.00 fs, E_Pot=-685.23407328 Hartree, Unit is Angstrom C 0.8423209907 3.6868800495 0.7710945097 C -0.3578283763 3.8937102785 0.7673675908 C -1.6367104325 3.4676963133 0.6038360598 C -2.4612280655 2.6167007549 0.5486282505 C -3.1333681110 1.4758683539 0.2319398798 C -3.2489598125 0.3088648750 -0.0364200889 C -3.1693730816 -0.9998973294 -0.4169337052 C -2.9162053952 -2.1692257081 -0.6434223161 C -2.0885420646 -3.2668546299 -0.7253587883 C -0.9857810887 -3.8239232985 -0.7144142478 C 0.3480904463 -3.8022383202 -0.6963525512 C 1.5047887532 -3.4906986906 -0.5134795859 C 2.5425125218 -2.6559853575 -0.3432736527 C 3.0081332424 -1.5285828576 -0.1667057952 C 3.3558600945 -0.2194836578 0.0770510301 C 3.3651629291 0.9860793462 0.1396908706 C 2.8805593681 2.2244803415 0.4764513505 C 2.0691681016 3.1482969003 0.6491957735 18 # ORCA AIMD Position Step 203, t=203.00 fs, E_Pot=-685.23303835 Hartree, Unit is Angstrom C 0.8473108008 3.6811767578 0.7743077624 C -0.3519313479 3.8899453636 0.7718321672 C -1.6408530313 3.4621292806 0.6057966208 C -2.4632773943 2.6137055340 0.5497640060 C -3.1325328185 1.4816140990 0.2282641152 C -3.2471378784 0.3169705416 -0.0399131825 C -3.1748261058 -1.0044260781 -0.4146582591 C -2.9185412934 -2.1714501423 -0.6411389758 C -2.0842852170 -3.2578166218 -0.7257430969 C -0.9850559782 -3.8191969251 -0.7143775168 C 0.3505132548 -3.7995537989 -0.7061654632 C 1.5008018825 -3.4844427370 -0.5261840486 C 2.5420320285 -2.6547538891 -0.3466233932 C 3.0027881178 -1.5399397902 -0.1613885340 C 3.3571513056 -0.2207140583 0.0802712414 C 3.3607095734 0.9799497171 0.1405712441 C 2.8791571480 2.2259778630 0.4800127770 C 2.0756717862 3.1511698140 0.6538941452 18 # ORCA AIMD Position Step 204, t=204.00 fs, E_Pot=-685.23271481 Hartree, Unit is Angstrom C 0.8519480413 3.6760860677 0.7775589361 C -0.3460889005 3.8859282420 0.7760964803 C -1.6426371960 3.4584318634 0.6084148146 C -2.4675814244 2.6091946961 0.5503228476 C -3.1312678251 1.4881128329 0.2250321277 C -3.2457420470 0.3231277440 -0.0441601716 C -3.1806273802 -1.0083154940 -0.4120313390 C -2.9202896030 -2.1739984099 -0.6386731671 C -2.0791846039 -3.2488653154 -0.7261772369 C -0.9862545896 -3.8135949486 -0.7145953324 C 0.3529102156 -3.7975861728 -0.7157742469 C 1.4971649153 -3.4783343484 -0.5390437898 C 2.5417525899 -2.6524953430 -0.3497709856 C 2.9981760475 -1.5505353388 -0.1558163242 C 3.3581512808 -0.2242990549 0.0827743215 C 3.3558471686 0.9756753221 0.1423315975 C 2.8770411078 2.2280783540 0.4832915904 C 2.0834771551 3.1524049763 0.6583641911 18 # ORCA AIMD Position Step 205, t=205.00 fs, E_Pot=-685.23289137 Hartree, Unit is Angstrom C 0.8562240286 3.6716452717 0.7808595152 C -0.3405763276 3.8815808372 0.7801364540 C -1.6419947657 3.4565236705 0.6117108448 C -2.4737284041 2.6037372680 0.5504134804 C -3.1297962738 1.4949118417 0.2221264678 C -3.2447991030 0.3271279653 -0.0491887639 C -3.1867685337 -1.0112948770 -0.4090169030 C -2.9215549471 -2.1767060199 -0.6360105221 C -2.0733706563 -3.2400715962 -0.7266610696 C -0.9890629336 -3.8072305694 -0.7150895726 C 0.3548597365 -3.7964067970 -0.7252250737 C 1.4942168898 -3.4723234856 -0.5520030830 C 2.5413148448 -2.6499961791 -0.3528550770 C 2.9947177649 -1.5593971486 -0.1498495346 C 3.3587899527 -0.2303558213 0.0845619416 C 3.3505582200 0.9733336548 0.1449985068 C 2.8745680183 2.2303332970 0.4861925993 C 2.0923027217 3.1522881602 0.6626616062 18 # ORCA AIMD Position Step 206, t=206.00 fs, E_Pot=-685.23295097 Hartree, Unit is Angstrom C 0.8602593362 3.6678491258 0.7842105525 C -0.3356165879 3.8768541133 0.7839405125 C -1.6392482941 3.4560020593 0.6156598817 C -2.4809612020 2.5982689675 0.5502029647 C -3.1284067010 1.5013055572 0.2193568692 C -3.2443207202 0.3290279364 -0.0549530610 C -3.1932113326 -1.0132494696 -0.4056195918 C -2.9224575184 -2.1793496243 -0.6331270738 C -2.0671647068 -3.2313944568 -0.7271924484 C -0.9929206641 -3.8003190092 -0.7158803809 C 0.3559631873 -3.7960665311 -0.7345478934 C 1.4922206775 -3.4663704979 -0.5650107864 C 2.5403864874 -2.6479849625 -0.3560162350 C 2.9927695722 -1.5657288369 -0.1433743240 C 3.3590237492 -0.2385343998 0.0856863325 C 3.3448496881 0.9726101444 0.1485561149 C 2.8721947548 2.2321815000 0.4886046754 C 2.1016512357 3.1512949821 0.6668782202 18 # ORCA AIMD Position Step 207, t=207.00 fs, E_Pot=-685.23259651 Hartree, Unit is Angstrom C 0.8642539925 3.6646614254 0.7876066881 C -0.3313620805 3.8717233451 0.7875104738 C -1.6349675291 3.4562799508 0.6202025259 C -2.4883492302 2.5938932763 0.5498929294 C -3.1274119926 1.5064659810 0.2164911305 C -3.2443066594 0.3290823778 -0.0613540914 C -3.1998945561 -1.0142106757 -0.4018797928 C -2.9231267776 -2.1816637773 -0.6299898538 C -2.0610377094 -3.2226930397 -0.7277672532 C -0.9971007611 -3.7931541352 -0.7169869450 C 0.3559330758 -3.7965786623 -0.7437543261 C 1.4912846786 -3.4604768035 -0.5780380244 C 2.5387564016 -2.6469525342 -0.3593617154 C 2.9925479389 -1.5690813691 -0.1363314561 C 3.3588367985 -0.2480996682 0.0862451329 C 3.3387544931 0.9728757587 0.1529499174 C 2.8704146002 2.2330228860 0.4904169126 C 2.1109023451 3.1500132586 0.6711296154 18 # ORCA AIMD Position Step 208, t=208.00 fs, E_Pot=-685.23217277 Hartree, Unit is Angstrom C 0.8684215602 3.6620326318 0.7910406248 C -0.3278802607 3.8661823492 0.7908594265 C -1.6297990823 3.4567429622 0.6252610740 C -2.4949953955 2.5916379729 0.5496794389 C -3.1270887200 1.5096190636 0.2133030741 C -3.2447516165 0.3276501566 -0.0682657808 C -3.2067430102 -1.0143241863 -0.3978631198 C -2.9236952910 -2.1833660709 -0.6265609105 C -2.0555320044 -3.2137655293 -0.7283790935 C -1.0008233057 -3.7860676567 -0.7184289141 C 0.3546568498 -3.7979084693 -0.7528368843 C 1.4913192739 -3.4547052249 -0.5910866970 C 2.5363982645 -2.6470263359 -0.3629325883 C 2.9940791557 -1.5694652653 -0.1287437157 C 3.3582408883 -0.2580858697 0.0863709478 C 3.3323303502 0.9733328629 0.1580966243 C 2.8696714707 2.2323202941 0.4915385617 C 2.1194385619 3.1490282784 0.6755329006 18 # ORCA AIMD Position Step 209, t=209.00 fs, E_Pot=-685.23237377 Hartree, Unit is Angstrom C 0.8729264739 3.6599161565 0.7945051755 C -0.3251456332 3.8602408873 0.7940081423 C -1.6243308812 3.4568694306 0.6307546985 C -2.5002124558 2.5922399997 0.5497058880 C -3.1276111472 1.5102193926 0.2096256791 C -3.2456515795 0.3251093009 -0.0755554453 C -3.2136771552 -1.0138090971 -0.3936521950 C -2.9242911362 -2.1841840593 -0.6228034147 C -2.0511575483 -3.2044122541 -0.7290191720 C -1.0033860047 -3.7793762646 -0.7202261576 C 0.3522175809 -3.7999725742 -0.7617695678 C 1.4920443553 -3.4491829459 -0.6041840939 C 2.5334825723 -2.6479516936 -0.3666878677 C 2.9971931306 -1.5673539766 -0.1207261111 C 3.3572745824 -0.2674655781 0.0862150637 C 3.3256576865 0.9731750166 0.1638952956 C 2.8702690104 2.2297109687 0.4919191433 C 2.1267710816 3.1487967513 0.6801791485 18 # ORCA AIMD Position Step 210, t=210.00 fs, E_Pot=-685.23364101 Hartree, Unit is Angstrom C 0.8778371042 3.6582804020 0.7979926511 C -0.3230400950 3.8539252820 0.7969808466 C -1.6190120026 3.4562961701 0.6366076536 C -2.5036318179 2.5960048098 0.5500261191 C -3.1290014533 1.5080799789 0.2053940362 C -3.2470073391 0.3217992250 -0.0830949795 C -3.2206200415 -1.0129163797 -0.3893397077 C -2.9250315966 -2.1838838909 -0.6186893288 C -2.0482786990 -3.1945110125 -0.7296771986 C -1.0042954446 -3.7733230651 -0.7223961066 C 0.3488737282 -3.8026479152 -0.7705107431 C 1.4930466979 -3.4440843584 -0.6173653238 C 2.5303305169 -2.6491841230 -0.3705136900 C 3.0015615309 -1.5635778969 -0.1124743959 C 3.3560009517 -0.2752979717 0.0859303083 C 3.3188356751 0.9717206500 0.1702363155 C 2.8722976064 2.2251018276 0.4915664327 C 2.1326384843 3.1495384178 0.6851072282 18 # ORCA AIMD Position Step 211, t=211.00 fs, E_Pot=-685.23577805 Hartree, Unit is Angstrom C 0.8831053195 3.6571129934 0.8014946598 C -0.3213631455 3.8472794809 0.7998028989 C -1.6141161102 3.4548427923 0.6427546858 C -2.5052407599 2.6027585516 0.5505879291 C -3.1311156018 1.5034204917 0.2006635740 C -3.2488251446 0.3179934460 -0.0907675130 C -3.2275061788 -1.0118904245 -0.3850202717 C -2.9260157284 -2.1822982718 -0.6142064391 C -2.0470175474 -3.1840785412 -0.7303421252 C -1.0033737738 -3.7680251381 -0.7249517060 C 0.3450100667 -3.8057876245 -0.7790109006 C 1.4938694436 -3.4395964531 -0.6306545686 C 2.5273284167 -2.6500484547 -0.3742533767 C 3.0067680583 -1.5591473987 -0.1042334314 C 3.3545000333 -0.2808512738 0.0856545944 C 3.3119752603 0.9685065892 0.1770109511 C 2.8756050053 2.2187132721 0.4905556717 C 2.1370548321 3.1511813986 0.6902884887 18 # ORCA AIMD Position Step 212, t=212.00 fs, E_Pot=-685.23803701 Hartree, Unit is Angstrom C 0.8885719680 3.6564206766 0.8050037375 C -0.3198485895 3.8403632697 0.8025014908 C -1.6097375455 3.4525048976 0.6491447600 C -2.5053538366 2.6119012455 0.5512457749 C -3.1336723225 1.4968153094 0.1955936744 C -3.2511151407 0.3138985273 -0.0984715653 C -3.2342929084 -1.0109346753 -0.3807804696 C -2.9273186064 -2.1793502881 -0.6093605067 C -2.0472084358 -3.1732970139 -0.7310064048 C -1.0008063803 -3.7634433399 -0.7278980314 C 0.3410803036 -3.8092403766 -0.7872265977 C 1.4941049043 -3.4358765752 -0.6440549724 C 2.5248329321 -2.6499020309 -0.3777470806 C 3.0123867324 -1.5550624392 -0.0962544043 C 3.3528588982 -0.2836975406 0.0854967676 C 3.3051870607 0.9633381607 0.1841222843 C 2.8798247156 2.2110509821 0.4890256627 C 2.1402981706 3.1533784475 0.6956300482 18 # ORCA AIMD Position Step 213, t=213.00 fs, E_Pot=-685.23957304 Hartree, Unit is Angstrom C 0.8940098846 3.6562186948 0.8085152541 C -0.3182087891 3.8332406319 0.8051034694 C -1.6057911141 3.4494340841 0.6557496336 C -2.5045250642 2.6225418595 0.5517889773 C -3.1363193845 1.4890719040 0.1904110652 C -3.2538904525 0.3096631963 -0.1061256285 C -3.2409710540 -1.0101937956 -0.3766905864 C -2.9289819995 -2.1750699612 -0.6041770900 C -2.0484427913 -3.1624804582 -0.7316644916 C -0.9970920316 -3.7593982385 -0.7312340915 C 0.3375378798 -3.8128701032 -0.7951311152 C 1.4934829147 -3.4330126520 -0.6575457760 C 2.5230844703 -2.6482678034 -0.3808698407 C 3.0180561406 -1.5521410413 -0.0887524586 C 3.3511561193 -0.2837740541 0.0855247123 C 3.2985695691 0.9563020664 0.1914975497 C 2.8844579620 2.2028026028 0.4871587015 C 2.1428228555 3.1555998109 0.7009959262 18 # ORCA AIMD Position Step 214, t=214.00 fs, E_Pot=-685.23989317 Hartree, Unit is Angstrom C 0.8991577617 3.6565278503 0.8120267525 C -0.3161494990 3.8259795790 0.8076404908 C -1.6020739293 3.4458822181 0.6625595632 C -2.5034335191 2.6336681764 0.5519864693 C -3.1386999421 1.4810599428 0.1853546636 C -3.2571647852 0.3054195046 -0.1136608378 C -3.2475703785 -1.0097323982 -0.3727993109 C -2.9310098633 -2.1696040892 -0.5986983258 C -2.0501499536 -3.1520235282 -0.7323182738 C -0.9929519321 -3.7556101712 -0.7349502552 C 0.3347989593 -3.8165678835 -0.8027216624 C 1.4919004284 -3.4310080477 -0.6710819027 C 2.5221761821 -2.6448865203 -0.3835532669 C 3.0235164280 -1.5509295298 -0.0818842903 C 3.3494544419 -0.2814055141 0.0857605781 C 3.2921977707 0.9477544977 0.1990971319 C 2.8889644353 2.1947251394 0.4851544357 C 2.1451713334 3.1572357935 0.7062318698 18 # ORCA AIMD Position Step 215, t=215.00 fs, E_Pot=-685.23908314 Hartree, Unit is Angstrom C 0.9037825657 3.6573645320 0.8155397616 C -0.3134104301 3.8186471896 0.8101447196 C -1.5983304581 3.4421380055 0.6695794452 C -2.5027602111 2.6443120329 0.5516211876 C -3.1405082161 1.4735681133 0.1806362587 C -3.2609500008 0.3013209549 -0.1210142395 C -3.2541539123 -1.0095493770 -0.3691337491 C -2.9333670667 -2.1632020119 -0.5929812764 C -2.0517217839 -3.1423259824 -0.7329728823 C -0.9891834785 -3.7517635893 -0.7390330209 C 0.3331978992 -3.8202587919 -0.8100153974 C 1.4894275347 -3.4297836939 -0.6845992835 C 2.5220481624 -2.6397329091 -0.3857944799 C 3.0286279685 -1.5516663806 -0.0757380309 C 3.3477972577 -0.2772638697 0.0861829716 C 3.2861196666 0.9382815483 0.2069151621 C 2.8928471226 2.1875283432 0.4832064718 C 2.1478671937 3.1577074621 0.7111897661 18 # ORCA AIMD Position Step 216, t=216.00 fs, E_Pot=-685.23765649 Hartree, Unit is Angstrom C 0.9077423511 3.6587275492 0.8190568993 C -0.3097967682 3.8113090908 0.8126499551 C -1.5943366574 3.4384548711 0.6768178159 C -2.5030816588 2.6536656257 0.5505144719 C -3.1415128617 1.4672171384 0.1764149223 C -3.2652544951 0.2975738341 -0.1281195874 C -3.2608143576 -1.0095706646 -0.3656993375 C -2.9359717633 -2.1562190374 -0.5870983770 C -2.0526252420 -3.1337224213 -0.7336348346 C -0.9865126101 -3.7475686355 -0.7434660857 C 0.3329420590 -3.8239031195 -0.8170463646 C 1.4862914586 -3.4291873920 -0.6980156835 C 2.5224994030 -2.6330062879 -0.3876592156 C 3.0333702184 -1.5542922250 -0.0703333311 C 3.3462146468 -0.2723008485 0.0867333381 C 3.2803530163 0.9286626549 0.2149815907 C 2.8957161052 2.1817770415 0.4814786220 C 2.1513203004 3.1565582901 0.7157483471 18 # ORCA AIMD Position Step 217, t=217.00 fs, E_Pot=-685.23628177 Hartree, Unit is Angstrom C 0.9110261406 3.6605909703 0.8225813453 C -0.3052053666 3.8040281739 0.8151880610 C -1.5899797882 3.4349834682 0.6842740356 C -2.5047753801 2.6611743013 0.5485454733 C -3.1415698862 1.4624088929 0.1727840997 C -3.2700797911 0.2944536312 -0.1349010730 C -3.2676624491 -1.0096719971 -0.3624843233 C -2.9386995463 -2.1490899522 -0.5811349701 C -2.0524840783 -3.1264328162 -0.7343064256 C -0.9854789231 -3.7428069622 -0.7482364581 C 0.3340807865 -3.8274959560 -0.8238576092 C 1.4828389969 -3.4290156461 -0.7112375237 C 2.5232232021 -2.6250952485 -0.3892721969 C 3.0378259222 -1.5584980342 -0.0656311401 C 3.3447305246 -0.2676209789 0.0873303983 C 3.2748917581 0.9197770129 0.2233508828 C 2.8973241899 2.1778436202 0.4800946633 C 2.1557671920 3.1535129253 0.7198261058 18 # ORCA AIMD Position Step 218, t=218.00 fs, E_Pot=-685.23546787 Hartree, Unit is Angstrom C 0.9137969849 3.6628923754 0.8261129531 C -0.2996551706 3.7968646460 0.8177870357 C -1.5853098562 3.4317323543 0.6919250635 C -2.5079681968 2.6665619679 0.5456577936 C -3.1406150432 1.4593382697 0.1697762241 C -3.2754194851 0.2922945833 -0.1412712903 C -3.2748152034 -1.0096909830 -0.3594650721 C -2.9413875474 -2.1423058304 -0.5751873979 C -2.0511396106 -3.1205289613 -0.7349799855 C -0.9863309739 -3.7373712878 -0.7533376408 C 0.3364697552 -3.8310610512 -0.8304933840 C 1.4795074905 -3.4290262280 -0.7241605612 C 2.5238296740 -2.6165550270 -0.3908140767 C 3.0421631577 -1.5637835344 -0.0615409547 C 3.3433687007 -0.2643061500 0.0878886176 C 3.2697157597 0.9124852330 0.2320867457 C 2.8975941653 2.1758597474 0.4791266515 C 2.1612154684 3.1485296254 0.7233932234 18 # ORCA AIMD Position Step 219, t=219.00 fs, E_Pot=-685.23535061 Hartree, Unit is Angstrom C 0.9163938856 3.6655332332 0.8296463759 C -0.2933007287 3.7898759204 0.8204711113 C -1.5805519375 3.4285651140 0.6997158447 C -2.5125235992 2.6698254879 0.5418664040 C -3.1386553508 1.4580204317 0.1673700488 C -3.2812568365 0.2914515390 -0.1471364475 C -3.2823781963 -1.0094549847 -0.3566147859 C -2.9438498694 -2.1363632140 -0.5693546722 C -2.0486802958 -3.1159212200 -0.7356366691 C -0.9889799486 -3.7312874565 -0.7587699151 C 0.3397763380 -3.8346421455 -0.8369948822 C 1.4767797492 -3.4289628342 -0.7366721877 C 2.5238883548 -2.6080526328 -0.3925030537 C 3.0466048311 -1.5695374303 -0.0579372674 C 3.3421532166 -0.2632040726 0.0883417998 C 3.2648064084 0.9074591776 0.2412379599 C 2.8966285463 2.1756963481 0.4785882723 C 2.1674270193 3.1418253983 0.7264771278 18 # ORCA AIMD Position Step 220, t=220.00 fs, E_Pot=-685.23567948 Hartree, Unit is Angstrom C 0.9192778132 3.6683886528 0.8331721438 C -0.2864167069 3.7831120572 0.8232576614 C -1.5760633100 3.4252329755 0.7075571314 C -2.5180767924 2.6711961717 0.5372555376 C -3.1357597228 1.4583298151 0.1655028184 C -3.2875660865 0.2922476209 -0.1524056931 C -3.2904255896 -1.0088262022 -0.3539134629 C -2.9459085900 -2.1316854778 -0.5637245711 C -2.0454328678 -3.1123692174 -0.7362447103 C -0.9930041117 -3.7247202105 -0.7645422627 C 0.3435349760 -3.8382876087 -0.8433952160 C 1.4751142720 -3.4285840036 -0.7486603548 C 2.5229832752 -2.6002798587 -0.3945693126 C 3.0513858202 -1.5751470537 -0.0546821687 C 3.3411048848 -0.2647201060 0.0886727961 C 3.2601647849 0.9049896300 0.2508052400 C 2.8947135303 2.1769724461 0.4784319496 C 2.1739318332 3.1338851405 0.7291694096 18 # ORCA AIMD Position Step 221, t=221.00 fs, E_Pot=-685.23601553 Hartree, Unit is Angstrom C 0.9229585781 3.6713208085 0.8366782705 C -0.2793654269 3.7766082813 0.8261579976 C -1.5722556617 3.4214337195 0.7153373447 C -2.5241103972 2.6710686501 0.5319652084 C -3.1320451023 1.4600526579 0.1640848453 C -3.2943164592 0.2949180858 -0.1570046040 C -3.2989854908 -1.0077348660 -0.3513536348 C -2.9474287846 -2.1285502883 -0.5583612536 C -2.0419193333 -3.1095154875 -0.7367615775 C -0.9977041754 -3.7179580194 -0.7706725902 C 0.3472353559 -3.8420311342 -0.8497173342 C 1.4748717274 -3.4276954627 -0.7600284420 C 2.5207766535 -2.5938413811 -0.3972185565 C 3.0567009981 -1.5801187427 -0.0516545209 C 3.3402365170 -0.2687163087 0.0889330354 C 3.2558244870 0.9048939040 0.2607226748 C 2.8922926544 2.1790924059 0.4785537342 C 2.1800804655 3.1254260725 0.7316195366 18 # ORCA AIMD Position Step 222, t=222.00 fs, E_Pot=-685.23608436 Hartree, Unit is Angstrom C 0.9278916802 3.6742020155 0.8401541369 C -0.2725357074 3.7703775549 0.8291783454 C -1.5695021754 3.4168766446 0.7229373056 C -2.5300481948 2.6699212557 0.5261722208 C -3.1276638198 1.4629354607 0.1630140611 C -3.3014790609 0.2995622317 -0.1608877269 C -3.3080310143 -1.0062011109 -0.3489445436 C -2.9483481854 -2.1270322981 -0.5532940758 C -2.0387727108 -3.1069423312 -0.7371398941 C -1.0022171591 -3.7113707232 -0.7771840826 C 0.3504337064 -3.8458723529 -0.8559758393 C 1.4762394150 -3.4261822385 -0.7707082673 C 2.5170728501 -2.5891417100 -0.4005930943 C 3.0626543786 -1.5841881228 -0.0487820260 C 3.3395513682 -0.2745523465 0.0892423767 C 3.2518524833 0.9065499120 0.2708588666 C 2.8899127959 2.1813273360 0.4788078406 C 2.1851380047 3.1173109112 0.7340199035 18 # ORCA AIMD Position Step 223, t=223.00 fs, E_Pot=-685.23601902 Hartree, Unit is Angstrom C 0.9343711574 3.6769356494 0.8435935999 C -0.2662722606 3.7644066756 0.8323200877 C -1.5680559804 3.4113391614 0.7302482695 C -2.5353455354 2.6682403356 0.5200677246 C -3.1227882905 1.4667253331 0.1621878250 C -3.3090312116 0.3061136532 -0.1640466496 C -3.3174803548 -1.0043297722 -0.3467110804 C -2.9486964307 -2.1269823280 -0.5485103280 C -2.0366121473 -3.1042514339 -0.7373317019 C -1.0056704820 -3.7053413676 -0.7841065416 C 0.3528434671 -3.8497622465 -0.8621779262 C 1.4791802994 -3.4240369347 -0.7806707478 C 2.5118661308 -2.5863060908 -0.4047416381 C 3.0692229629 -1.5873783467 -0.0460638159 C 3.3390457137 -0.2812607624 0.0897689318 C 3.2483433004 0.9090506490 0.2810371257 C 2.8881333558 2.1829429213 0.4790367427 C 2.1884096858 3.1104095414 0.7365738221 18 # ORCA AIMD Position Step 224, t=224.00 fs, E_Pot=-685.23625833 Hartree, Unit is Angstrom C 0.9424400575 3.6794683265 0.8469926926 C -0.2608139699 3.7586587181 0.8355853294 C -1.5679959164 3.4047093413 0.7371863427 C -2.5395549101 2.6664639060 0.5138379612 C -3.1175981893 1.4711991020 0.1615112319 C -3.3169599444 0.3143303717 -0.1665099824 C -3.3272049075 -1.0022792573 -0.3446879497 C -2.9485948986 -2.1280512903 -0.5439621100 C -2.0359042480 -3.1011571976 -0.7372989145 C -1.0073490285 -3.7001846306 -0.7914663734 C 0.3543831350 -3.8535983320 -0.8683231585 C 1.4834224098 -3.4213671548 -0.7899269737 C 2.5053528340 -2.5851661310 -0.4096051877 C 3.0762519057 -1.5899785676 -0.0435777084 C 3.3387137343 -0.2877832325 0.0906964749 C 3.2454027693 0.9114052860 0.2910628566 C 2.8874128170 2.1833592722 0.4791118630 C 2.1893866153 3.1054272955 0.7394487105 18 # ORCA AIMD Position Step 225, t=225.00 fs, E_Pot=-685.23698523 Hartree, Unit is Angstrom C 0.9518465645 3.6818053688 0.8503551261 C -0.2562654531 3.7530772459 0.8389712381 C -1.5691967236 3.3970042930 0.7436983388 C -2.5423720067 2.6649385641 0.5076460317 C -3.1122731950 1.4761736870 0.1609045497 C -3.3252594581 0.3238116208 -0.1683394911 C -3.3370440450 -1.0002155011 -0.3429123392 C -2.9482420972 -2.1297470631 -0.5395765440 C -2.0368402248 -3.0975583716 -0.7370251882 C -1.0068344020 -3.6960762339 -0.7992719093 C 0.3551660341 -3.8572329429 -0.8744069750 C 1.4884955501 -3.4183871989 -0.7985210852 C 2.4979059251 -2.5853140394 -0.4150323255 C 3.0834837716 -1.5924496595 -0.0414599682 C 3.3385506563 -0.2931965031 0.0921871529 C 3.2431322877 0.9127372451 0.3007569305 C 2.8879960194 2.1822935451 0.4789734515 C 2.1878805812 3.1027387807 0.7427330499 18 # ORCA AIMD Position Step 226, t=226.00 fs, E_Pot=-685.23784778 Hartree, Unit is Angstrom C 0.9620528475 3.6840090722 0.8536895279 C -0.2526027866 3.7475959232 0.8424737718 C -1.5713316974 3.3883777951 0.7497690286 C -2.5436567544 2.6638971285 0.5016222474 C -3.1069859733 1.4815069168 0.1603025938 C -3.3339290744 0.3340333115 -0.1696224673 C -3.3468251045 -0.9982666698 -0.3414147748 C -2.9478857799 -2.1315088111 -0.5352698826 C -2.0392712661 -3.0935720114 -0.7365221984 C -1.0040850392 -3.6930101767 -0.8075058471 C 0.3554482919 -3.8604961872 -0.8804229551 C 1.4938063216 -3.4153885630 -0.8065240314 C 2.4900174870 -2.5861967437 -0.4208069741 C 3.0906125456 -1.5952836808 -0.0398742994 C 3.3385513129 -0.2968833431 0.0943557587 C 3.2416128500 0.9124139527 0.3099771143 C 2.8898534591 2.1798349901 0.4786571496 C 2.1841011432 3.1022923547 0.7464048299 18 # ORCA AIMD Position Step 227, t=227.00 fs, E_Pot=-685.23807836 Hartree, Unit is Angstrom C 0.9722998962 3.6861989225 0.8570123834 C -0.2497076354 3.7421451398 0.8460887443 C -1.5738994065 3.3791033522 0.7554243310 C -2.5434360660 2.6634471452 0.4958522242 C -3.1018971824 1.4870866379 0.1596523558 C -3.3429721944 0.3444120398 -0.1704601678 C -3.3563879633 -0.9964887347 -0.3402103383 C -2.9477865493 -2.1327873015 -0.5309604487 C -2.0427372087 -3.0895066885 -0.7358349380 C -0.9994208817 -3.6908055729 -0.8161211022 C 0.3555564834 -3.8632239784 -0.8863689813 C 1.4987309917 -3.4126966529 -0.8140233165 C 2.4822208624 -2.5872240268 -0.4266914658 C 3.0973480346 -1.5988733183 -0.0389737682 C 3.3387085130 -0.2986298783 0.0972525816 C 3.2408895297 0.9101268543 0.3186383677 C 2.8926990546 2.1764038793 0.4782883978 C 2.1786419594 3.1036249386 0.7503356280 18 # ORCA AIMD Position Step 228, t=228.00 fs, E_Pot=-685.23711173 Hartree, Unit is Angstrom C 0.9817072333 3.6885378171 0.8603471807 C -0.2474154235 3.7366610173 0.8498163111 C -1.5762762066 3.3695449386 0.7607312550 C -2.5418832492 2.6635847111 0.4903748118 C -3.0971550358 1.4928018295 0.1589016632 C -3.3523930562 0.3543810716 -0.1709519918 C -3.3656063124 -0.9948494187 -0.3392957668 C -2.9481809006 -2.1331104796 -0.5265768722 C -2.0465710762 -3.0857906369 -0.7350350253 C -0.9934309552 -3.6891559430 -0.8250490763 C 0.3558172394 -3.8652807428 -0.8922536097 C 1.5027099218 -3.4106252550 -0.8211151380 C 2.4750184928 -2.5878602720 -0.4324631272 C 3.1034607770 -1.6034275211 -0.0388745017 C 3.3390131149 -0.2986389147 0.1008616255 C 3.2409644558 0.9059045676 0.3267216564 C 2.8960796965 2.1726227153 0.4780518314 C 2.1723747596 3.1059759727 0.7543235988 18 # ORCA AIMD Position Step 229, t=229.00 fs, E_Pot=-685.23506190 Hartree, Unit is Angstrom C 0.9893955283 3.6912101786 0.8637261066 C -0.2455653364 3.7310891163 0.8536605833 C -1.5777873376 3.3601068777 0.7657903665 C -2.5392693338 2.6642218524 0.4851842310 C -3.0928967606 1.4985305607 0.1579961541 C -3.3621962100 0.3634579003 -0.1711840895 C -3.3743984048 -0.9932443235 -0.3386509012 C -2.9492378121 -2.1321448226 -0.5220694064 C -2.0500596564 -3.0828584861 -0.7342040596 C -0.9868355482 -3.6877007337 -0.8342113531 C 0.3565059067 -3.8665768480 -0.8980959623 C 1.5053159201 -3.4094341528 -0.8278956418 C 2.4688159922 -2.5876953323 -0.4379469676 C 3.1088126571 -1.6089469890 -0.0396416872 C 3.3394576523 -0.2974744003 0.1051105867 C 3.2417976012 0.9000912376 0.3342723447 C 2.8994970738 2.1691394626 0.4781504943 C 2.1662814368 3.1084717998 0.7581394505 18 # ORCA AIMD Position Step 230, t=230.00 fs, E_Pot=-685.23275244 Hartree, Unit is Angstrom C 0.9946036914 3.6943946917 0.8671856955 C -0.2440195878 3.7253930539 0.8576324646 C -1.5777987867 3.3511819704 0.7707195726 C -2.5359046087 2.6652334497 0.4802439194 C -3.0892599977 1.5040948280 0.1568653634 C -3.3723784029 0.3713111549 -0.1712126050 C -3.3827274775 -0.9915201803 -0.3382432128 C -2.9510424175 -2.1297132208 -0.5174134139 C -2.0525562393 -3.0810767664 -0.7334220926 C -0.9803796569 -3.6860851668 -0.8435280563 C 0.3578157267 -3.8670760223 -0.9039283622 C 1.5063048492 -3.4092951746 -0.8344451078 C 2.4638874502 -2.5864769850 -0.4430340311 C 3.1133527389 -1.6152636843 -0.0412895849 C 3.3400411431 -0.2959353348 0.1098876987 C 3.2433157969 0.8932654084 0.3413872313 C 2.9025016133 2.1665014616 0.4787695787 C 2.1612937175 3.1102794575 0.7615695319 18 # ORCA AIMD Position Step 231, t=231.00 fs, E_Pot=-685.23129861 Hartree, Unit is Angstrom C 0.9968017222 3.6982227532 0.8707594909 C -0.2426825126 3.7195604551 0.8617478199 C -1.5758028225 3.3430996018 0.7756306184 C -2.5320689230 2.6665061886 0.4755092627 C -3.0863889697 1.5092557232 0.1554228201 C -3.3829214839 0.3777820053 -0.1710593188 C -3.3905911627 -0.9895102547 -0.3380342267 C -2.9535804059 -2.1258038202 -0.5126147672 C -2.0535781555 -3.0806779626 -0.7327523544 C -0.9747374195 -3.6840083076 -0.8529246382 C 0.3598341399 -3.8667947281 -0.9097915450 C 1.5056372978 -3.4102705636 -0.8408134886 C 2.4603551621 -2.5841321807 -0.4476904454 C 3.1171063714 -1.6220925440 -0.0437873634 C 3.3407728585 -0.2949067307 0.1150629592 C 3.2454278526 0.8861356149 0.3481906490 C 2.9047556889 2.1650759695 0.4800535299 C 2.1581419000 3.1107424823 0.7644466285 18 # ORCA AIMD Position Step 232, t=232.00 fs, E_Pot=-685.23146414 Hartree, Unit is Angstrom C 0.9957869431 3.7027358005 0.8744669592 C -0.2415113999 3.7136114673 0.8660224762 C -1.5714979554 3.3360859786 0.7806009445 C -2.5279546602 2.6679789023 0.4709532791 C -3.0844356177 1.5137221895 0.1535730107 C -3.3937798223 0.3828704821 -0.1707144986 C -3.3980032547 -0.9870642022 -0.3379847647 C -2.9567361011 -2.1205629915 -0.5077146550 C -2.0528627823 -3.0817257422 -0.7322303751 C -0.9704447648 -3.6812557736 -0.8623292944 C 0.3625164118 -3.8658015555 -0.9157265831 C 1.5034877778 -3.4123004055 -0.8470067029 C 2.4581879579 -2.5807734957 -0.4519555952 C 3.1201604612 -1.6290735305 -0.0470622260 C 3.3416703367 -0.2952026029 0.1205081081 C 3.2480382995 0.8794187992 0.3548015286 C 2.9060660297 2.1650142699 0.4820923317 C 2.1572399705 3.1094754007 0.7666678788 18 # ORCA AIMD Position Step 233, t=233.00 fs, E_Pot=-685.23314984 Hartree, Unit is Angstrom C 0.9917548293 3.7078549990 0.8783032750 C -0.2405218590 3.7076050165 0.8704671296 C -1.5648539847 3.3302374333 0.7856498143 C -2.5236337289 2.6696614489 0.4665873203 C -3.0835480390 1.5171871341 0.1512264065 C -3.4048726970 0.3867036474 -0.1701472863 C -3.4049779835 -0.9840730731 -0.3380589306 C -2.9603027801 -2.1142779515 -0.5027902872 C -2.0503961542 -3.0841010653 -0.7318586022 C -0.9678419133 -3.6777242161 -0.8716687342 C 0.3656590268 -3.8642155109 -0.9217677145 C 1.5002401395 -3.4152008878 -0.8529795694 C 2.4572090558 -2.5766948965 -0.4559348153 C 3.1226529474 -1.6358032743 -0.0509983404 C 3.3427531143 -0.2974090720 0.1261158573 C 3.2510589812 0.8737096923 0.3613000401 C 2.9064018871 2.1662362304 0.4849101964 C 2.1586089704 3.1064248723 0.7682071273 18 # ORCA AIMD Position Step 234, t=234.00 fs, E_Pot=-685.23536976 Hartree, Unit is Angstrom C 0.9853117532 3.7133850759 0.8822418837 C -0.2397978304 3.7016370255 0.8750870567 C -1.5561321023 3.3255028299 0.7907311003 C -2.5190668365 2.6716037506 0.4624548585 C -3.0838329389 1.5194166924 0.1483249568 C -3.4160972601 0.3894788461 -0.1693212695 C -3.4115271486 -0.9804781201 -0.3382241907 C -2.9639976804 -2.1073442805 -0.4979467535 C -2.0464405939 -3.0874938355 -0.7316004095 C -0.9670201393 -3.6734367918 -0.8808802812 C 0.3688901564 -3.8622068291 -0.9279431714 C 1.4964715204 -3.4186738035 -0.8586452657 C 2.4571147010 -2.5723410484 -0.4597881541 C 3.1247637965 -1.6418618746 -0.0554443659 C 3.3440350734 -0.3017865408 0.1318207839 C 3.2544180998 0.8693734388 0.3677103733 C 2.9059111124 2.1684197835 0.4884605792 C 2.1618645105 3.1018932505 0.7691214227 18 # ORCA AIMD Position Step 235, t=235.00 fs, E_Pot=-685.23679981 Hartree, Unit is Angstrom C 0.9773899417 3.7190537050 0.8862416730 C -0.2394682485 3.6958225659 0.8798898382 C -1.5458477381 3.3216962103 0.7957463701 C -2.5141248191 2.6738706836 0.4586195378 C -3.0853365890 1.5203033501 0.1448520113 C -3.4273573729 0.3914279613 -0.1682063380 C -3.4176649348 -0.9762834715 -0.3384559716 C -2.9675117443 -2.1001988837 -0.4932960468 C -2.0414964267 -3.0914464495 -0.7313835306 C -0.9677971700 -3.6685379644 -0.8899302706 C 0.3717104829 -3.8599710466 -0.9342832579 C 1.4928623556 -3.4223574592 -0.8638991376 C 2.4575266480 -2.5682380151 -0.4637120488 C 3.1266964804 -1.6468742034 -0.0602323199 C 3.3455215177 -0.3081963543 0.1376204874 C 3.2580713446 0.8664604204 0.3740001725 C 2.9049050319 2.1710343073 0.4926325933 C 2.1662851286 3.0964896139 0.7695477510 18 # ORCA AIMD Position Step 236, t=236.00 fs, E_Pot=-685.23659357 Hartree, Unit is Angstrom C 0.9690919942 3.7245681882 0.8902587912 C -0.2396732735 3.6902840559 0.8848912506 C -1.5346861640 3.3185366055 0.8005664673 C -2.5086474685 2.6764875581 0.4551410007 C -3.0880271451 1.5199152307 0.1408401740 C -3.4385858772 0.3927675906 -0.1667871990 C -3.4234070098 -0.9715579277 -0.3387394582 C -2.9705499296 -2.0932535674 -0.4889398516 C -2.0362495177 -3.0954035645 -0.7311056269 C -0.9697456807 -3.6632726325 -0.8988267024 C 0.3735781529 -3.8576984514 -0.9408235222 C 1.4900877819 -3.4258891270 -0.8686428688 C 2.4580628463 -2.5649015997 -0.4679067551 C 3.1286442815 -1.6505628870 -0.0652067230 C 3.3472109004 -0.3161488556 0.1435765338 C 3.2620036602 0.8647226703 0.3800936278 C 2.9038171686 2.1734051448 0.4972707445 C 2.1709523823 3.0910238721 0.7696807941 18 # ORCA AIMD Position Step 237, t=237.00 fs, E_Pot=-685.23490761 Hartree, Unit is Angstrom C 0.9615123045 3.7296646291 0.8942543176 C -0.2405075652 3.6851443399 0.8901183771 C -1.5234041338 3.3157023663 0.8050551537 C -2.5025032463 2.6794024089 0.4520553769 C -3.0917968548 1.5184981416 0.1363683154 C -3.4497539749 0.3936653623 -0.1650664079 C -3.4287635489 -0.9664385689 -0.3390709684 C -2.9728665090 -2.0868386862 -0.4849584336 C -2.0314850240 -3.0987772385 -0.7306450211 C -0.9722759200 -3.6579462607 -0.9076180467 C 0.3740273830 -3.8555375240 -0.9476024389 C 1.4886894693 -3.4289725001 -0.8728044548 C 2.4584142360 -2.5627447953 -0.4725378788 C 3.1307492583 -1.6527956951 -0.0702536093 C 3.3491009077 -0.3249176352 0.1497979809 C 3.2662236261 0.8636993927 0.3858920711 C 2.9031258115 2.1748228907 0.5022067856 C 2.1749209384 3.0863565593 0.7697358762 18 # ORCA AIMD Position Step 238, t=238.00 fs, E_Pot=-685.23276467 Hartree, Unit is Angstrom C 0.9555852545 3.7341344016 0.8981977878 C -0.2419552961 3.6805260186 0.8956096985 C -1.5127415620 3.3128836796 0.8090903356 C -2.4956410056 2.6824634547 0.4493610889 C -3.0964746529 1.5164467021 0.1315525356 C -3.4608701868 0.3942288795 -0.1630635579 C -3.4337319893 -0.9611293034 -0.3394577791 C -2.9742822140 -2.0811735881 -0.4814069220 C -2.0279809229 -3.1010122461 -0.7298751953 C -0.9747609576 -3.6528708527 -0.9163797487 C 0.3727875095 -3.8535633318 -0.9546540480 C 1.4889665807 -3.4314314790 -0.8763511738 C 2.4584033178 -2.5620111301 -0.4777059776 C 3.1330679482 -1.6536117294 -0.0753226064 C 3.3511935566 -0.3336844778 0.1564152262 C 3.2707540773 0.8628368561 0.3912972435 C 2.9032492567 2.1746821043 0.5072992495 C 2.1773838277 3.0832316852 0.7699039803 18 # ORCA AIMD Position Step 239, t=239.00 fs, E_Pot=-685.23134611 Hartree, Unit is Angstrom C 0.9519748602 3.7378306366 0.9020673269 C -0.2438350729 3.6765553927 0.9014113925 C -1.5033539327 3.3098243638 0.8125786904 C -2.4881261094 2.6854139394 0.4470122187 C -3.1018450427 1.5142548565 0.1265333684 C -3.4719665475 0.3945151913 -0.1608097905 C -3.4382917081 -0.9558961359 -0.3399163903 C -2.9746912385 -2.0763589557 -0.4783171773 C -2.0263849878 -3.1016540896 -0.7286861338 C -0.9766815494 -3.6483035817 -0.9251886683 C 0.3698649721 -3.8517614136 -0.9619982707 C 1.4909116198 -3.4332380479 -0.8792956770 C 2.4580127138 -2.5627426083 -0.4834278433 C 3.1355553995 -1.6532182628 -0.0804325525 C 3.3534982960 -0.3416752868 0.1635508297 C 3.2756206135 0.8616068238 0.3962301016 C 2.9044360949 2.1726208059 0.5124698352 C 2.1778127163 3.0821200702 0.7703084994 18 # ORCA AIMD Position Step 240, t=240.00 fs, E_Pot=-685.23123036 Hartree, Unit is Angstrom C 0.9510143182 3.7406628566 0.9058466635 C -0.2457898892 3.6733633543 0.9075686494 C -1.4957500277 3.3063566701 0.8154653194 C -2.4801620317 2.6879029669 0.4449189671 C -3.1076692174 1.5124505721 0.1214626359 C -3.4830739952 0.3945514202 -0.1583426300 C -3.4424027200 -0.9510486617 -0.3404680539 C -2.9740608509 -2.0723885100 -0.4757027674 C -2.0270952217 -3.1004138369 -0.7270106781 C -0.9777559848 -3.6443913582 -0.9340890486 C 0.3655594258 -3.8500338471 -0.9696294107 C 1.4942115127 -3.4345074638 -0.8816937622 C 2.4573796595 -2.5647865417 -0.4896324006 C 3.1380730531 -1.6519522255 -0.0856579887 C 3.3560289668 -0.3482711801 0.1712893886 C 3.2808377276 0.8596041000 0.4006415565 C 2.9066870997 2.1686173724 0.5177223963 C 2.1760497787 3.0831129882 0.7709767650 18 # ORCA AIMD Position Step 241, t=241.00 fs, E_Pot=-685.23214476 Hartree, Unit is Angstrom C 0.9526945783 3.7425917650 0.9095235842 C -0.2473345349 3.6710758873 0.9141142417 C -1.4902301852 3.3024281274 0.8177422387 C -2.4720925727 2.6895115739 0.4429523372 C -3.1137090824 1.5115211191 0.1164883610 C -3.4941993161 0.3943619563 -0.1557002864 C -3.4460117534 -0.9469048260 -0.3411323897 C -2.9724272220 -2.0691710718 -0.4735633351 C -2.0301739617 -3.0972154253 -0.7248481749 C -0.9780208284 -3.6411349238 -0.9430636567 C 0.3604088000 -3.8482267630 -0.9775100389 C 1.4983147528 -3.4354651170 -0.8836369975 C 2.4567609447 -2.5678347438 -0.4961736483 C 3.1404190039 -1.6502136376 -0.0911015800 C 3.3587982834 -0.3530949164 0.1796530131 C 3.2863962385 0.8566173061 0.4045195903 C 2.9097412399 2.1630054556 0.5231369790 C 2.1723288435 3.0858979491 0.7718379063 18 # ORCA AIMD Position Step 242, t=242.00 fs, E_Pot=-685.23333260 Hartree, Unit is Angstrom C 0.9567029476 3.7436296343 0.9130934455 C -0.2479545784 3.6697936452 0.9210631141 C -1.4868340026 3.2981095528 0.8194552506 C -2.4643708136 2.6897944664 0.4409520746 C -3.1197575685 1.5118390125 0.1117354518 C -3.5053161244 0.3939959164 -0.1529145093 C -3.4490678903 -0.9437428241 -0.3419207812 C -2.9698871536 -2.0665550476 -0.4718862651 C -2.0353312392 -3.0922048788 -0.7222735072 C -0.9778293332 -3.6383847697 -0.9520292365 C 0.3550760661 -3.8461673177 -0.9855778170 C 1.5025485664 -3.4363941192 -0.8852428763 C 2.4564757789 -2.5714887407 -0.5028626670 C 3.1423737324 -1.6483850517 -0.0968648690 C 3.3618145998 -0.3560704501 0.1885929014 C 3.2922596410 0.8526683286 0.4078957837 C 2.9131378116 2.1563895252 0.5288449230 C 2.1672154480 3.0898312622 0.7727475754 18 # ORCA AIMD Position Step 243, t=243.00 fs, E_Pot=-685.23416105 Hartree, Unit is Angstrom C 0.9625082195 3.7438411617 0.9165646561 C -0.2472229985 3.6695715915 0.9284130947 C -1.4853316555 3.2935799901 0.8207002997 C -2.4574960995 2.6883317822 0.4387430766 C -3.1256699498 1.5136045022 0.1072871449 C -3.5163665185 0.3935453930 -0.1500038033 C -3.4515385750 -0.9417520947 -0.3428310350 C -2.9665842921 -2.0643542348 -0.4706466766 C -2.0419929838 -3.0857129087 -0.7194283737 C -0.9777600258 -3.6358776048 -0.9608546163 C 0.3502122576 -3.8436965054 -0.9937615767 C 1.5062522266 -3.4375768937 -0.8866388918 C 2.4568412372 -2.5753380742 -0.5095076566 C 3.1437450990 -1.6467615762 -0.1030247018 C 3.3650803056 -0.3574331284 0.1979965485 C 3.2983679086 0.8480119535 0.4108465930 C 2.9163288584 2.1494935784 0.5349938716 C 2.1614864258 3.0940792617 0.7735279418 18 # ORCA AIMD Position Step 244, t=244.00 fs, E_Pot=-685.23451009 Hartree, Unit is Angstrom C 0.9694658133 3.7433384128 0.9199606756 C -0.2448889751 3.6704073498 0.9361452837 C -1.4852798874 3.2890873265 0.8216048185 C -2.4519306839 2.6847859462 0.4361626079 C -3.1313841728 1.5168177351 0.1031754109 C -3.5272637733 0.3931480410 -0.1469711144 C -3.4534191984 -0.9410005069 -0.3438456757 C -2.9626953748 -2.0623723577 -0.4698108966 C -2.0494195760 -3.0781901139 -0.7164980135 C -0.9784744112 -3.6332978023 -0.9693855365 C 0.3463376249 -3.8406912604 -1.0019938677 C 1.5088872630 -3.4392428666 -0.8879442295 C 2.4581167075 -2.5790311196 -0.5159477457 C 3.1443978633 -1.6455120526 -0.1096188810 C 3.3685927312 -0.3576787504 0.2077043108 C 3.3046438375 0.8430965007 0.4134844448 C 2.9187910400 2.1430088548 0.5417150452 C 2.1559964830 3.0977717319 0.7740056593 18 # ORCA AIMD Position Step 245, t=245.00 fs, E_Pot=-685.23475394 Hartree, Unit is Angstrom C 0.9769178427 3.7422700467 0.9233175332 C -0.2409167617 3.6722418744 0.9442228402 C -1.4861310148 3.2848916052 0.8222980031 C -2.4480092565 2.6789620741 0.4330946091 C -3.1369270426 1.5212788788 0.0993822349 C -3.5378956081 0.3929744791 -0.1438088127 C -3.4547379003 -0.9414233443 -0.3449309192 C -2.9584184710 -2.0604198925 -0.4693385929 C -2.0568242297 -3.0701419393 -0.7136871429 C -0.9805726685 -3.6303393180 -0.9774679129 C 0.3437603228 -3.8370742138 -1.0102180422 C 1.5101065333 -3.4415332490 -0.8892543061 C 2.4604663618 -2.5823215783 -0.5220729171 C 3.1442657706 -1.6446769909 -0.1166385855 C 3.3723446256 -0.3574608027 0.2175288154 C 3.3109999046 0.8384878272 0.4159418669 C 2.9201084403 2.1374842602 0.5490987957 C 2.1515602322 3.1001266912 0.7740396917 18 # ORCA AIMD Position Step 246, t=246.00 fs, E_Pot=-685.23542590 Hartree, Unit is Angstrom C 0.9842755785 3.7408033665 0.9266781418 C -0.2354779509 3.6749676507 0.9525895550 C -1.4873611916 3.2812037685 0.8228771436 C -2.4458560209 2.6708649939 0.4295041605 C -3.1424090449 1.5266112571 0.0958474706 C -3.5481292930 0.3932030745 -0.1405070271 C -3.4555534915 -0.9428309866 -0.3460374645 C -2.9539653321 -2.0583234983 -0.4691839217 C -2.0634689418 -3.0620759195 -0.7111978990 C -0.9844821216 -3.6267552121 -0.9849662663 C 0.3425381933 -3.8328152684 -1.0183899961 C 1.5097828150 -3.4444826125 -0.8906295000 C 2.4639392034 -2.5850918818 -0.5278310075 C 3.1433509594 -1.6441925602 -0.1240278432 C 3.3763231079 -0.3574555155 0.2272765263 C 3.3173457782 0.8347643022 0.4183508464 C 2.9200217599 2.1332657193 0.5571800994 C 2.1488563900 3.1005406279 0.7735375830 18 # ORCA AIMD Position Step 247, t=247.00 fs, E_Pot=-685.23681041 Hartree, Unit is Angstrom C 0.9910855181 3.7390999267 0.9300828235 C -0.2289148954 3.6784409341 0.9611707558 C -1.4885788989 3.2781349577 0.8233794226 C -2.4453297476 2.6607375003 0.4254639626 C -3.1480089649 1.5323044854 0.0924799674 C -3.5578226820 0.3939887109 -0.1370629971 C -3.4559508320 -0.9449287697 -0.3471040710 C -2.9495526491 -2.0559354044 -0.4692974358 C -2.0687382919 -3.0544554750 -0.7092098807 C -0.9903897814 -3.6223930216 -0.9917767992 C 0.3424793830 -3.8279301142 -1.0264772220 C 1.5080111836 -3.4480152417 -0.8920891233 C 2.4684662739 -2.5873588116 -0.5332264866 C 3.1417127224 -1.6439225231 -0.1316913009 C 3.3805088513 -0.3582195577 0.2367704478 C 3.3235959951 0.8323970347 0.4208213694 C 2.9184506764 2.1304726672 0.5659345253 C 2.1483486165 3.0986539947 0.7724645852 18 # ORCA AIMD Position Step 248, t=248.00 fs, E_Pot=-685.23868592 Hartree, Unit is Angstrom C 0.9970764349 3.7372858472 0.9335603649 C -0.2216769889 3.6824968564 0.9698785097 C -1.4895903152 3.2756708186 0.8237694644 C -2.4460201642 2.6490598162 0.4211594453 C -3.1539515749 1.5377759633 0.0891710653 C -3.5668409577 0.3954349253 -0.1334886444 C -3.4560359328 -0.9473530715 -0.3480626581 C -2.9453852476 -2.0531436206 -0.4696288140 C -2.0721973830 -3.0476571553 -0.7078624328 C -0.9982199922 -3.6172119182 -0.9978375907 C 0.3431769437 -3.8224758476 -1.0344582580 C 1.5050855705 -3.4519590196 -0.8936143047 C 2.4738750550 -2.5892570495 -0.5383129130 C 3.1394545039 -1.6436925994 -0.1395053302 C 3.3848750976 -0.3600692556 0.2458707011 C 3.3296803451 0.8316365146 0.4234253585 C 2.9155004962 2.1289959427 0.5752790776 C 2.1502175442 3.0944009527 0.7708504766 18 # ORCA AIMD Position Step 249, t=249.00 fs, E_Pot=-685.24035676 Hartree, Unit is Angstrom C 1.0021827817 3.7354393611 0.9371214725 C -0.2142819595 3.6869606408 0.9786196232 C -1.4903804937 3.2736833523 0.8239512729 C -2.4473084839 2.6364993022 0.4168647819 C -3.1604787421 1.5424419116 0.0858072094 C -3.5750777735 0.3975582016 -0.1298142554 C -3.4559310241 -0.9496972744 -0.3488439532 C -2.9416337051 -2.0498911438 -0.4701308724 C -2.0736424636 -3.0419231391 -0.7072370481 C -1.0076281014 -3.6112883421 -1.0031420021 C 0.3440584733 -3.8165432076 -1.0423274427 C 1.5014444472 -3.4560722715 -0.8951531097 C 2.4799121089 -2.5910140084 -0.5431842428 C 3.1367158088 -1.6433114772 -0.1473275730 C 3.3893881481 -0.3630223498 0.2544881686 C 3.3355499848 0.8324639018 0.4261932132 C 2.9114697804 2.1284836283 0.5850752532 C 2.1543246218 3.0880358984 0.7687931207 18 # ORCA AIMD Position Step 250, t=250.00 fs, E_Pot=-685.24097892 Hartree, Unit is Angstrom C 1.0065269306 3.7335802099 0.9407587066 C -0.2072524028 3.6916658957 0.9873043487 C -1.4910580231 3.2719714338 0.8238010076 C -2.4484794407 2.6238098579 0.4128887607 C -3.1678128241 1.5458022052 0.0822918352 C -3.5824749632 0.4002725716 -0.1260926773 C -3.4557653136 -0.9515437640 -0.3493762624 C -2.9384086751 -2.0461887794 -0.4707640234 C -2.0731391673 -3.0373214551 -0.7073449289 C -1.0180302371 -3.6048142487 -1.0077483754 C 0.3444686147 -3.8102398926 -1.0500957691 C 1.4976051723 -3.4600833385 -0.8966395068 C 2.4862850476 -2.5929112648 -0.5479553750 C 3.1336518071 -1.6425949279 -0.1550162106 C 3.3940101451 -0.3668152166 0.2625831702 C 3.3411792458 0.8345967662 0.4291214970 C 2.9068422916 2.1283545679 0.5951444846 C 2.1602035100 3.0801264143 0.7664520239 18 # ORCA AIMD Position Step 251, t=251.00 fs, E_Pot=-685.24010881 Hartree, Unit is Angstrom C 1.0103423790 3.7316767228 0.9444510246 C -0.2010485443 3.6964599810 0.9958526927 C -1.4917852398 3.2703078582 0.8231919623 C -2.4488321302 2.6117209572 0.4095324833 C -3.1761243490 1.5475240936 0.0785564393 C -3.5890335194 0.4033823353 -0.1223936751 C -3.4556599776 -0.9525280767 -0.3495999532 C -2.9357619866 -2.0420997964 -0.4715040785 C -2.0710336353 -3.0337307362 -0.7081179324 C -1.0286577381 -3.5980830872 -1.0117804370 C 0.3437936410 -3.8036669113 -1.0577818148 C 1.4940607834 -3.4637359649 -0.8980088282 C 2.4927067638 -2.5952261244 -0.5527411194 C 3.1304145110 -1.6413914383 -0.1624489512 C 3.3987022691 -0.3709686838 0.2701640826 C 3.3465702084 0.8375371256 0.4321772014 C 2.9022490087 2.1278442761 0.6052900327 C 2.1671254344 3.0715074914 0.7640308510 18 # ORCA AIMD Position Step 252, t=252.00 fs, E_Pot=-685.23804819 Hartree, Unit is Angstrom C 1.0138940442 3.7296628054 0.9481695468 C -0.1960347635 3.7012102935 1.0041981073 C -1.4926944761 3.2684943683 0.8220246859 C -2.4478043018 2.6008134897 0.4070347621 C -3.1854854323 1.5475219497 0.0745811637 C -3.5948179518 0.4065796408 -0.1188020666 C -3.4557216213 -0.9523598100 -0.3494681197 C -2.9336871069 -2.0377283883 -0.4723401989 C -2.0679214585 -3.0308501698 -0.7094155824 C -1.0386153101 -3.5914715389 -1.0154208690 C 0.3415550167 -3.7968974247 -1.0654054969 C 1.4911942234 -3.4668246013 -0.8992128963 C 2.4989320286 -2.5981908069 -0.5576392183 C 3.1271319481 -1.6395942349 -0.1695331048 C 3.4034277083 -0.3749197017 0.2772645930 C 3.3517467343 0.8406837221 0.4353165007 C 2.8983944294 2.1260978244 0.6153231217 C 2.1742170358 3.0631631696 0.7617490803 18 # ORCA AIMD Position Step 253, t=253.00 fs, E_Pot=-685.23578788 Hartree, Unit is Angstrom C 1.0173891491 3.7274618743 0.9518875452 C -0.1924511119 3.7058062412 1.0122845229 C -1.4938290687 3.2664030105 0.8202485229 C -2.4450540602 2.5914405540 0.4055368716 C -3.1958413998 1.5459880809 0.0704056292 C -3.5999523563 0.4094602082 -0.1154137189 C -3.4560325217 -0.9508444382 -0.3489499025 C -2.9321395698 -2.0331923223 -0.4732699176 C -2.0645574386 -3.0282534744 -0.7110449604 C -1.0469790519 -3.5853952952 -1.0188932230 C 0.3374957954 -3.7899623948 -1.0729754004 C 1.4892048001 -3.4692211981 -0.9002351400 C 2.5047885263 -2.6019511357 -0.5627129680 C 3.1238892298 -1.6371543655 -0.1762125820 C 3.4081526652 -0.3781442312 0.2839211963 C 3.3567493845 0.8434316373 0.4384982226 C 2.8959400800 2.1223204280 0.6250933517 C 2.1806267116 3.0560530944 0.7598051561 18 # ORCA AIMD Position Step 254, t=254.00 fs, E_Pot=-685.23446172 Hartree, Unit is Angstrom C 1.0209085843 3.7250085645 0.9555860567 C -0.1903980247 3.7101556011 1.0200609614 C -1.4951111164 3.2640004310 0.8178723033 C -2.4405042144 2.5836938215 0.4050670389 C -3.2070000727 1.5433836226 0.0661309943 C -3.6046041148 0.4115569105 -0.1123293088 C -3.4566438522 -0.9479043488 -0.3480305073 C -2.9310650806 -2.0285843250 -0.4742935259 C -2.0617196530 -3.0254797791 -0.7128006496 C -1.0529244264 -3.5802474168 -1.0224236593 C 0.3316339273 -3.7828473416 -1.0804786909 C 1.4880678926 -3.4708860208 -0.9010986422 C 2.5101885014 -2.6065379310 -0.5679790095 C 3.1207232411 -1.6340900555 -0.1824659878 C 3.4128460181 -0.3802542155 0.2901530080 C 3.3616310475 0.8452486858 0.4416904396 C 2.8953634792 2.1159665861 0.6345114572 C 2.1857021439 3.0509124467 0.7583437635 18 # ORCA AIMD Position Step 255, t=255.00 fs, E_Pot=-685.23460452 Hartree, Unit is Angstrom C 1.0243695304 3.7222644133 0.9592550026 C -0.1898375829 3.7141780015 1.0274719272 C -1.4963302871 3.2613601454 0.8149696455 C -2.4343470929 2.5774188667 0.4055411856 C -3.2186435034 1.5403732956 0.0619111373 C -3.6089589399 0.4123974157 -0.1096459289 C -3.4575687845 -0.9435957756 -0.3467155825 C -2.9304260046 -2.0239483972 -0.4754084824 C -2.0600490096 -3.0221419640 -0.7145114968 C -1.0558772469 -3.5763219516 -1.0261902729 C 0.3242737768 -3.7755068853 -1.0878700652 C 1.4875489186 -3.4718567645 -0.9018652232 C 2.5151246600 -2.6118563340 -0.5734026895 C 3.1176233977 -1.6304881890 -0.1882960961 C 3.4174752778 -0.3810636933 0.2959395267 C 3.3664489054 0.8457268502 0.4448759565 C 2.8968294051 2.1069233397 0.6435545410 C 2.1891386269 3.0480732773 0.7574388666 18 # ORCA AIMD Position Step 256, t=256.00 fs, E_Pot=-685.23574228 Hartree, Unit is Angstrom C 1.0275354163 3.7192255513 0.9628931235 C -0.1906114218 3.7178016883 1.0344517847 C -1.4971562548 3.2586578692 0.8116775688 C -2.4270153156 2.5722630962 0.4067771684 C -3.2303702596 1.5377063533 0.0579303818 C -3.6131902544 0.4115963759 -0.1074426760 C -3.4587819029 -0.9381145533 -0.3450338922 C -2.9302150684 -2.0192707048 -0.4766051288 C -2.0598955519 -3.0180253226 -0.7160856610 C -1.0556617272 -3.5737386263 -1.0302772997 C 0.3159706786 -3.7678889966 -1.0950721117 C 1.4872624474 -3.4722247050 -0.9026258362 C 2.5196522694 -2.6176955117 -0.5789012501 C 3.1145430629 -1.6264948116 -0.1937200647 C 3.4220036573 -0.3806279538 0.3012120442 C 3.3712582761 0.8446196722 0.4480517343 C 2.9001317601 2.0956002608 0.6522592015 C 2.1910398961 3.0473779922 0.7570912721 18 # ORCA AIMD Position Step 257, t=257.00 fs, E_Pot=-685.23673623 Hartree, Unit is Angstrom C 1.0300659499 3.7159171000 0.9665098254 C -0.1924712682 3.7209658304 1.0409308371 C -1.4971815002 3.2561444971 0.8081791355 C -2.4191070875 2.5677458358 0.4085246481 C -3.2417709915 1.5360614395 0.0543686715 C -3.6174298008 0.4089666929 -0.1057599192 C -3.4602260211 -0.9317819068 -0.3430368518 C -2.9304527293 -2.0144887801 -0.4778679024 C -2.0612338038 -3.0131375246 -0.7175378688 C -1.0525835492 -3.5723976176 -1.0346516576 C 0.3074462001 -3.7599543340 -1.1019920015 C 1.4867670049 -3.4721034949 -0.9034856524 C 2.5238643088 -2.6237639194 -0.5843601641 C 3.1114141931 -1.6222935901 -0.1987635829 C 3.4263937216 -0.3792514700 0.3058594942 C 3.3761106426 0.8418694197 0.4512305745 C 2.9047462028 2.0828580513 0.6607063265 C 2.1918609889 3.0482363183 0.7572472406 18 # ORCA AIMD Position Step 258, t=258.00 fs, E_Pot=-685.23659631 Hartree, Unit is Angstrom C 1.0315962917 3.7123778228 0.9701229121 C -0.1951224572 3.7236259035 1.0468478203 C -1.4959949237 3.2540947594 0.8046714573 C -2.4112746769 2.5633457544 0.4105108309 C -3.2525083756 1.5359016466 0.0513689739 C -3.6217460019 0.4046115878 -0.1045843066 C -3.4618269656 -0.9250072373 -0.3407934720 C -2.9311710436 -2.0095187763 -0.4791803793 C -2.0636933161 -3.0076861473 -0.7189840639 C -1.0473868749 -3.5719955045 -1.0391769030 C 0.2994762241 -3.7516872525 -1.1085469839 C 1.4856657355 -3.4715950847 -0.9045444046 C 2.5278634394 -2.6297396223 -0.5896555965 C 3.1081619107 -1.6180798872 -0.2034587445 C 3.4306144777 -0.3774567611 0.3097428723 C 3.3810520366 0.8376146999 0.4544453874 C 2.9099735080 2.0698020713 0.6689996865 C 2.1922541955 3.0498033863 0.7578290908 18 # ORCA AIMD Position Step 259, t=259.00 fs, E_Pot=-685.23509397 Hartree, Unit is Angstrom C 1.0318183024 3.7086396614 0.9737530472 C -0.1982681358 3.7257549880 1.0521578457 C -1.4932712329 3.2527414696 0.8013249653 C -2.4041019730 2.5585979145 0.4124916021 C -3.2623662103 1.5373930422 0.0490181339 C -3.6261372359 0.3989579363 -0.1038450127 C -3.4635110748 -0.9182399397 -0.3383834937 C -2.9323912037 -2.0042943635 -0.4805317646 C -2.0666869130 -3.0019978963 -0.7206054730 C -1.0411032611 -3.5720979100 -1.0436528707 C 0.2927846640 -3.7431008548 -1.1146807425 C 1.4836893608 -3.4707619571 -0.9058806264 C 2.5317369396 -2.6353189386 -0.5946762159 C 3.1047160176 -1.6140410110 -0.2078417197 C 3.4346454137 -0.3759147361 0.3127103618 C 3.3861176241 0.8321715719 0.4577512656 C 2.9151056848 2.0575387343 0.6772425004 C 2.1928863529 3.0511965583 0.7587671916 18 # ORCA AIMD Position Step 260, t=260.00 fs, E_Pot=-685.23279213 Hartree, Unit is Angstrom C 1.0305447679 3.7047094598 0.9774163039 C -0.2016392545 3.7273437873 1.0568345770 C -1.4888550908 3.2522131365 0.7982464440 C -2.3980013929 2.5531748916 0.4142950167 C -3.2712571347 1.5404076875 0.0473460001 C -3.6305437600 0.3927161428 -0.1034227486 C -3.4652192748 -0.9119231474 -0.3358898781 C -2.9341023023 -1.9988049153 -0.4819234210 C -2.0695710621 -2.9964205113 -0.7226018233 C -1.0348557151 -3.5722317970 -1.0478637419 C 0.2879563483 -3.7342358877 -1.1203705676 C 1.4807450123 -3.4696114312 -0.9075419251 C 2.5355374386 -2.6402501278 -0.5993370275 C 3.1010181112 -1.6103481410 -0.2119498700 C 3.4384761186 -0.3753467391 0.3146133740 C 3.3913264564 0.8259837689 0.4612231670 C 2.9195527290 2.0469838827 0.6855196834 C 2.1942906383 3.0516700322 0.7600206941 18 # ORCA AIMD Position Step 261, t=261.00 fs, E_Pot=-685.23060717 Hartree, Unit is Angstrom C 1.0277500479 3.7005578082 0.9811159979 C -0.2050073568 3.7283995942 1.0608696644 C -1.4828228499 3.2524866774 0.7954551250 C -2.3931516274 2.5469393200 0.4158472435 C -3.2791980229 1.5445938896 0.0463377330 C -3.6348720206 0.3867800008 -0.1031683959 C -3.4669170930 -0.9064530930 -0.3333914730 C -2.9362469706 -1.9931225364 -0.4833719858 C -2.0717783015 -2.9912424012 -0.7251515761 C -1.0296793341 -3.5719645279 -1.0516169284 C 0.2853695177 -3.7251570433 -1.1256278340 C 1.4769325902 -3.4680912833 -0.9095411009 C 2.5392735792 -2.6443495184 -0.6035840195 C 3.0970254544 -1.6071587520 -0.2158209740 C 3.4421040814 -0.3764090737 0.3153231622 C 3.3966786338 0.8195457110 0.4649488467 C 2.9229092575 2.0387583357 0.6938869869 C 2.1967817931 3.0507131785 0.7615879985 18 # ORCA AIMD Position Step 262, t=262.00 fs, E_Pot=-685.22928699 Hartree, Unit is Angstrom C 1.0235830793 3.6961190355 0.9848376555 C -0.2081825512 3.7289456799 1.0642697867 C -1.4755048206 3.2533726756 0.7928791288 C -2.3894863523 2.5399612861 0.4171752506 C -3.2862685032 1.5494741462 0.0459506156 C -3.6390195672 0.3820964829 -0.1029256878 C -3.4685982780 -0.9021444783 -0.3309570032 C -2.9387179690 -1.9874114034 -0.4849093296 C -2.0728996161 -2.9866478462 -0.7283853548 C -1.0263853450 -3.5709562922 -1.0547676951 C 0.2851451481 -3.7159517234 -1.1304926980 C 1.4725357077 -3.4660972462 -0.9118545088 C 2.5429099287 -2.6475036132 -0.6073900551 C 3.0927136999 -1.6046247484 -0.2194952379 C 3.4455308450 -0.3795727217 0.3147500426 C 3.4021531537 0.8133102766 0.4690153796 C 2.9249755346 2.0331560637 0.7023621966 C 2.2004240742 3.0480841442 0.7635077928 18 # ORCA AIMD Position Step 263, t=263.00 fs, E_Pot=-685.22906378 Hartree, Unit is Angstrom C 1.0183587636 3.6913025537 0.9885451051 C -0.2110066770 3.7290212420 1.0670540437 C -1.4674637303 3.2545350425 0.7903724541 C -2.3867309583 2.5325007231 0.4183880793 C -3.2925699640 1.5545396076 0.0461291837 C -3.6428929453 0.3795269401 -0.1025535339 C -3.4702860275 -0.8991963347 -0.3286395323 C -2.9413637166 -1.9819184284 -0.4865778439 C -2.0727220870 -2.9827039147 -0.7323707890 C -1.0254691648 -3.5689895015 -1.0572311189 C 0.2871121310 -3.7067322000 -1.1350231823 C 1.4679982078 -3.4634897059 -0.9144249466 C 2.5463729881 -2.6496658752 -0.6107509551 C 3.0880809025 -1.6028964808 -0.2230119681 C 3.4487577701 -0.3850157209 0.3128630270 C 3.4077061563 0.8075983817 0.4734910680 C 2.9257551407 2.0301494061 0.7109177880 C 2.2050350939 3.0438124742 0.7658521371 18 # ORCA AIMD Position Step 264, t=264.00 fs, E_Pot=-685.22961137 Hartree, Unit is Angstrom C 1.0125265758 3.6860102598 0.9921836849 C -0.2133508161 3.7286802719 1.0692522079 C -1.4594258510 3.2555414097 0.7877463993 C -2.3844741707 2.5249564332 0.4196443789 C -3.2981949485 1.5593322329 0.0468164644 C -3.6464194617 0.3797133222 -0.1019465303 C -3.4720319194 -0.8976569794 -0.3264701196 C -2.9440048425 -1.9769449703 -0.4884237593 C -2.0712437200 -2.9793627290 -0.7371045340 C -1.0270550255 -3.5659843260 -1.0589902562 C 0.2908046939 -3.6976344583 -1.1392880112 C 1.4638807336 -3.4601157833 -0.9171672051 C 2.5495586926 -2.6508573117 -0.6136827170 C 3.0831548781 -1.6021122324 -0.2264069301 C 3.4517854053 -0.3925580709 0.3097077168 C 3.4132728739 0.8025327084 0.4784085238 C 2.9254434820 2.0294077378 0.7194824488 C 2.2102149648 3.0381842831 0.7687134549 18 # ORCA AIMD Position Step 265, t=265.00 fs, E_Pot=-685.23031388 Hartree, Unit is Angstrom C 1.0066156346 3.6801511418 0.9956899285 C -0.2151228780 3.7279879347 1.0709053660 C -1.4521695132 3.2559346283 0.7848055602 C -2.3822569895 2.5177862444 0.4211143884 C -3.3032090634 1.5635168097 0.0479638899 C -3.6495571779 0.3829710269 -0.1010501633 C -3.4739125601 -0.8974030987 -0.3244521106 C -2.9464583141 -1.9728005120 -0.4904910171 C -2.0686762296 -2.9764668461 -0.7425132816 C -1.0308836299 -3.5620032107 -1.0601013815 C 0.2955180234 -3.6888028368 -1.1433603524 C 1.4607898200 -3.4558334271 -0.9199819082 C 2.5523439889 -2.6511720657 -0.6162269889 C 3.0779967267 -1.6023747122 -0.2297070368 C 3.4546172061 -0.4016745850 0.3054111054 C 3.4187761846 0.7980170736 0.4837572096 C 2.9244050988 2.0303366330 0.7279550638 C 2.2154003458 3.0317017539 0.7721919403 18 # ORCA AIMD Position Step 266, t=266.00 fs, E_Pot=-685.23067431 Hartree, Unit is Angstrom C 1.0011658270 3.6736497496 0.9990031810 C -0.2162798869 3.7270111091 1.0720616274 C -1.4463969617 3.2553096007 0.7813839858 C -2.3796657907 2.5114176595 0.4229430777 C -3.3076366953 1.5669362791 0.0495416197 C -3.6523019254 0.3892371294 -0.0998679138 C -3.4760205292 -0.8981532530 -0.3225599203 C -2.9485651566 -1.9697510071 -0.4928158960 C -2.0654301466 -2.9737596448 -0.7484626523 C -1.0363543928 -3.5572411280 -1.0606920458 C 0.3004310811 -3.6803683387 -1.1473107539 C 1.4592798869 -3.4505344646 -0.9227752875 C 2.5545982317 -2.6507782365 -0.6184527212 C 3.0727026886 -1.6037218269 -0.2329251639 C 3.4572637050 -0.4115924693 0.3001657735 C 3.4241360282 0.7937769726 0.4894890101 C 2.9231280754 2.0321515622 0.7362258094 C 2.2199425684 3.0250102337 0.7763835620 18 # ORCA AIMD Position Step 267, t=267.00 fs, E_Pot=-685.23062075 Hartree, Unit is Angstrom C 0.9966619628 3.6664528132 1.0020752566 C -0.2168387415 3.7258065637 1.0727661485 C -1.4426215801 3.2533791205 0.7773757662 C -2.3764130468 2.5061736726 0.4252209788 C -3.3114473392 1.5696429034 0.0515480107 C -3.6546907238 0.3980803244 -0.0984595250 C -3.4784481157 -0.8995197402 -0.3207457789 C -2.9502161372 -1.9679722767 -0.4954216433 C -2.0620749629 -2.9709089315 -0.7547729171 C -1.0426163842 -3.5520012314 -1.0609486084 C 0.3047692407 -3.6724283477 -1.1511937671 C 1.4597433734 -3.4441688399 -0.9254818091 C 2.5561928102 -2.6499099867 -0.6204545931 C 3.0674077662 -1.6060995832 -0.2360505497 C 3.4597427580 -0.4214372921 0.2942007869 C 3.4292749631 0.7894440414 0.4955303785 C 2.9221543084 2.0339882911 0.7441931825 C 2.2232008251 3.0187946368 0.7813703183 18 # ORCA AIMD Position Step 268, t=268.00 fs, E_Pot=-685.23048656 Hartree, Unit is Angstrom C 0.9934788883 3.6585359100 1.0048753174 C -0.2168770297 3.7244090266 1.0730504478 C -1.4410873336 3.2500216806 0.7727572270 C -2.3723954198 2.5022225759 0.4279653911 C -3.3145469121 1.5718998282 0.0540139325 C -3.6568019252 0.4087597061 -0.0969310372 C -3.4812670993 -0.9010838699 -0.3189530869 C -2.9513731598 -1.9675128008 -0.4983119312 C -2.0592658442 -2.9675504393 -0.7612427143 C -1.0486954931 -3.5466534747 -1.0610908138 C 0.3079601453 -3.6650321497 -1.1550313378 C 1.4623103928 -3.4367680279 -0.9280856359 C 2.5570129903 -2.6488480466 -0.6223470924 C 3.0622877611 -1.6093462330 -0.2390380365 C 3.4620747837 -0.4303788144 0.2877481753 C 3.4341196084 0.7846524059 0.5017962633 C 2.9219894071 2.0350399633 0.7517734623 C 2.2246453178 3.0136532990 0.7872115929 18 # ORCA AIMD Position Step 269, t=269.00 fs, E_Pot=-685.23068345 Hartree, Unit is Angstrom C 0.9918382060 3.6499113080 1.0073920412 C -0.2165210554 3.7228242812 1.0729242689 C -1.4417219371 3.2453121285 0.7676010336 C -2.3677290618 2.4995510742 0.4311114420 C -3.3167828560 1.5741429718 0.0569985197 C -3.6587489575 0.4203210656 -0.0954197742 C -3.4845090315 -0.9024720829 -0.3171318667 C -2.9520857552 -1.9682685156 -0.5014637979 C -2.0576322800 -2.9633558441 -0.7676806643 C -1.0536457431 -3.5415733032 -1.0613366314 C 0.3097394576 -3.6581761146 -1.1588008509 C 1.4667849846 -3.4284639423 -0.9306336647 C 2.5569749580 -2.6478877996 -0.6242516183 C 3.0575570645 -1.6131922236 -0.2418032044 C 3.4642760799 -0.4377468972 0.2810145418 C 3.4385999019 0.7791221272 0.5082021401 C 2.9230039568 2.0347002811 0.7589052572 C 2.2239623213 3.0099644027 0.7939343165 18 # ORCA AIMD Position Step 270, t=270.00 fs, E_Pot=-685.23130610 Hartree, Unit is Angstrom C 0.9917760067 3.6406370082 1.0096349206 C -0.2159216355 3.7210273068 1.0723721553 C -1.4441269299 3.2395334898 0.7620792772 C -2.3627575156 2.4979599017 0.4345131691 C -3.3179695236 1.5768968895 0.0605757408 C -3.6606636385 0.4317249483 -0.0940747719 C -3.4881528191 -0.9034115891 -0.3152511938 C -2.9525000212 -1.9699744296 -0.5048230651 C -2.0576391760 -2.9581165212 -0.7739427989 C -1.0567119969 -3.5370660531 -1.0618608821 C 0.3101768976 -3.6518080133 -1.1624343035 C 1.4726448756 -3.4194953388 -0.9332359140 C 2.5560492552 -2.6472962151 -0.6262787205 C 3.0534571468 -1.6172839797 -0.2442293636 C 3.4663521841 -0.4431082715 0.2741603278 C 3.4426490878 0.7727189292 0.5146748778 C 2.9253535666 2.0326742735 0.7655511961 C 2.2211391528 3.0077809422 0.8015255935 18 # ORCA AIMD Position Step 271, t=271.00 fs, E_Pot=-685.23199898 Hartree, Unit is Angstrom C 0.9931294306 3.6308197477 1.0116322761 C -0.2152225991 3.7189673165 1.0713602852 C -1.4476138289 3.2331594986 0.7564502189 C -2.3580224750 2.4970859041 0.4379583170 C -3.3179357577 1.5806507660 0.0648119493 C -3.6626692422 0.4420006454 -0.0930328523 C -3.4921267072 -0.9037527877 -0.3133057863 C -2.9528529229 -1.9722230870 -0.5083048887 C -2.0594571339 -2.9518183475 -0.7799681406 C -1.0574708697 -3.5332945385 -1.0627596670 C 0.3096192107 -3.6458400833 -1.1658322709 C 1.4791138994 -3.4101919672 -0.9360517415 C 2.5542857157 -2.6472615692 -0.6285089724 C 3.0502321381 -1.6212307061 -0.2461839161 C 3.4682951303 -0.4463059257 0.2672859745 C 3.4462060470 0.7654861229 0.5211640834 C 2.9289492497 2.0290146416 0.7716981475 C 2.2164947596 3.0067970031 0.8099318590 18 # ORCA AIMD Position Step 272, t=272.00 fs, E_Pot=-685.23222310 Hartree, Unit is Angstrom C 0.9955513435 3.6206096659 1.0134298359 C -0.2145335196 3.7165764423 1.0698440924 C -1.4512966668 3.2267967436 0.7510252416 C -2.3541862480 2.4964622908 0.4412008501 C -3.3165835062 1.5857153389 0.0697412343 C -3.6648468376 0.4504031189 -0.0923950200 C -3.4963248937 -0.9034553582 -0.3113132995 C -2.9534490454 -1.9745117958 -0.5118021163 C -2.0628974736 -2.9446734015 -0.7857968503 C -1.0558996786 -3.5302366032 -1.0640345823 C 0.3085729076 -3.6401677880 -1.1688879128 C 1.4852914888 -3.4009378569 -0.9392665667 C 2.5518302744 -2.6478482816 -0.6309757036 C 3.0480957195 -1.6246705512 -0.2475443683 C 3.4700857858 -0.4474582009 0.2604259809 C 3.4492180841 0.7576503459 0.5276535834 C 2.9334924439 2.0240657538 0.7773586527 C 2.2106384325 3.0064028916 0.8190652539 18 # ORCA AIMD Position Step 273, t=273.00 fs, E_Pot=-685.23172037 Hartree, Unit is Angstrom C 0.9985565578 3.6101889555 1.0150868665 C -0.2139162281 3.7137792748 1.0677767740 C -1.4542387052 3.2210867390 0.7461176258 C -2.3519027678 2.4956197873 0.4440099342 C -3.3139415022 1.5921046326 0.0753433039 C -3.6672063305 0.4565301288 -0.0922077656 C -3.5006319553 -0.9025490357 -0.3093067425 C -2.9546212028 -1.9763131537 -0.5151998249 C -2.0674481196 -2.9370883430 -0.7915598005 C -1.0523443930 -3.5276946526 -1.0656039187 C 0.3075682904 -3.6346908169 -1.1715110558 C 1.4903008850 -3.3921217734 -0.9430641221 C 2.5489237416 -2.6489731134 -0.6336560276 C 3.0472017309 -1.6273348120 -0.2482253298 C 3.4716988149 -0.4469175914 0.2535528241 C 3.4516419682 0.7496000523 0.5341673725 C 2.9385605831 2.0183386936 0.7825687050 C 2.2043687507 3.0058093684 0.8288178867 18 # ORCA AIMD Position Step 274, t=274.00 fs, E_Pot=-685.23077049 Hartree, Unit is Angstrom C 1.0015959855 3.5997530845 1.0166681409 C -0.2133864228 3.7105034949 1.0651182315 C -1.4556290257 3.2165829312 0.7419859144 C -2.3516611234 2.4942146105 0.4462248036 C -3.3101949271 1.5994861694 0.0815310894 C -3.6696745269 0.4603573208 -0.0924563549 C -3.5049471953 -0.9010857580 -0.3073244411 C -2.9566798273 -1.9771542303 -0.5183931465 C -2.0723978853 -2.9295772004 -0.7974422636 C -1.0474035208 -3.5253513785 -1.0673342140 C 0.3070405866 -3.6293323478 -1.1736457225 C 1.4934221536 -3.3840876514 -0.9476000937 C 2.5458780883 -2.6504138093 -0.6364727110 C 3.0476252599 -1.6290900462 -0.2481952341 C 3.4731097424 -0.4451973561 0.2465910067 C 3.4534444347 0.7418395619 0.5407672481 C 2.9437065981 2.0123743783 0.7873814253 C 2.1985411529 3.0041952684 0.8390761445 18 # ORCA AIMD Position Step 275, t=275.00 fs, E_Pot=-685.23001916 Hartree, Unit is Angstrom C 1.0041482549 3.5894903384 1.0182338719 C -0.2129263588 3.7066895888 1.0618419662 C -1.4549467741 3.2136340373 0.7387854873 C -2.3536399800 2.4921493720 0.4478010903 C -3.3056848607 1.6072146810 0.0881491355 C -3.6721067477 0.4621840764 -0.0930701380 C -3.5092007292 -0.8991005017 -0.3054014230 C -2.9598610956 -1.9766876928 -0.5213036468 C -2.0769959806 -2.9226517961 -0.8036363857 C -1.0417823685 -3.5228453441 -1.0690774783 C 0.3072480009 -3.6240547915 -1.1752783354 C 1.4941922420 -3.3770915459 -0.9529786967 C 2.5430338646 -2.6518497154 -0.6393091185 C 3.0493591824 -1.6299519297 -0.2474833526 C 3.4743005068 -0.4428737024 0.2394418939 C 3.4546016147 0.7349225038 0.5475400725 C 2.9485372105 2.0066376200 0.7918580598 C 2.1939412790 3.0008353298 0.8497346163 18 # ORCA AIMD Position Step 276, t=276.00 fs, E_Pot=-685.23003547 Hartree, Unit is Angstrom C 1.0058112313 3.5795602900 1.0198305897 C -0.2124990221 3.7023015697 1.0579411589 C -1.4520655035 3.2123127255 0.7365434506 C -2.3576225914 2.4896439302 0.4488318393 C -3.3008795950 1.6144298785 0.0949838453 C -3.6743169528 0.4625199903 -0.0939383347 C -3.5133575933 -0.8965913380 -0.3035652012 C -2.9642835058 -1.9747428792 -0.5238921384 C -2.0805944126 -2.9167260674 -0.8102955632 C -1.0361667857 -3.5198377259 -1.0707011520 C 0.3082247114 -3.6188697960 -1.1764385210 C 1.4924719042 -3.3712710850 -0.9592334418 C 2.5407067601 -2.6529244927 -0.6420313157 C 3.0523207743 -1.6300709721 -0.2461761884 C 3.4752650927 -0.4404752989 0.2320185639 C 3.4550998862 0.7293644102 0.5545717799 C 2.9527640161 2.0014532559 0.7960587513 C 2.1911745671 2.9951983452 0.8607021779 18 # ORCA AIMD Position Step 277, t=277.00 fs, E_Pot=-685.23098582 Hartree, Unit is Angstrom C 1.0063755138 3.5700748557 1.0214836865 C -0.2120568958 3.6973371157 1.0534355364 C -1.4472679049 3.2124147339 0.7351642843 C -2.3630094915 2.4872207730 0.4495327866 C -3.2963228598 1.6201905175 0.1017845470 C -3.6761163975 0.4619588853 -0.0949306240 C -3.5174132312 -0.8935229053 -0.3018344351 C -2.9699204384 -1.9713488128 -0.5261664598 C -2.0827479366 -2.9120495398 -0.8175011486 C -1.0311378195 -3.5160608825 -1.0721075297 C 0.3097684984 -3.6138420107 -1.1771952288 C 1.4884783666 -3.3666278194 -0.9663142919 C 2.5391368336 -2.6533127996 -0.6445134475 C 3.0563635998 -1.6297036964 -0.2444084034 C 3.4760132142 -0.4383764268 0.2242841408 C 3.4549406518 0.7255446535 0.5619153837 C 2.9562296782 1.9969827576 0.8000335415 C 2.1905828473 2.9870116433 0.8719063462 18 # ORCA AIMD Position Step 278, t=278.00 fs, E_Pot=-685.23261277 Hartree, Unit is Angstrom C 1.0058635092 3.5610823527 1.0231968535 C -0.2115413128 3.6918312281 1.0483724782 C -1.4411708622 3.2135267656 0.7344586393 C -2.3689399363 2.4855953716 0.4501964380 C -3.2925561057 1.6236247654 0.1082969972 C -3.6773515502 0.4610690226 -0.0959159680 C -3.5213835108 -0.8898504587 -0.3002234382 C -2.9766006965 -1.9667245549 -0.5281803094 C -2.0832686623 -2.9086747483 -0.8252499486 C -1.0271214921 -3.5113448513 -1.0732413822 C 0.3114635429 -3.6090849631 -1.1776524661 C 1.4827719176 -3.3630262969 -0.9740859333 C 2.5384514548 -2.6527716986 -0.6466607222 C 3.0612980108 -1.6291739189 -0.2423471778 C 3.4765727894 -0.4367140109 0.2162778275 C 3.4541479369 0.7236160272 0.5695625055 C 2.9589177537 1.9932205566 0.8038230229 C 2.1921930321 2.9763005167 0.8832968194 18 # ORCA AIMD Position Step 279, t=279.00 fs, E_Pot=-685.23451497 Hartree, Unit is Angstrom C 1.0045181694 3.5525585364 1.0249579022 C -0.2108716967 3.6858569595 1.0428243138 C -1.4345895695 3.2151315786 0.7341875209 C -2.3744893351 2.4855107841 0.4511237406 C -3.2900257744 1.6240731377 0.1143067474 C -3.6779318570 0.4603217882 -0.0967789652 C -3.5252920154 -0.8855583668 -0.2987463677 C -2.9840396854 -1.9612283534 -0.5300265219 C -2.0822348384 -2.9064607632 -0.8334578912 C -1.0243653248 -3.5056257263 -1.0740927874 C 0.3127454343 -3.6047435451 -1.1779361007 C 1.4761784872 -3.3602182894 -0.9823483994 C 2.5386553443 -2.6511736125 -0.6484246604 C 3.0669152721 -1.6288262205 -0.2401725572 C 3.4769884388 -0.4353556851 0.2081259250 C 3.4527762786 0.7234532652 0.5774280752 C 2.9609493674 1.9900100966 0.8074588791 C 2.1957136887 2.9633823729 0.8948496078 18 # ORCA AIMD Position Step 280, t=280.00 fs, E_Pot=-685.23637521 Hartree, Unit is Angstrom C 1.0027440097 3.5444178786 1.0267472267 C -0.2099345394 3.6795210801 1.0368829727 C -1.4283926397 3.2167120576 0.7341042004 C -2.3788724772 2.4875694178 0.4525591714 C -3.2889942692 1.6212072581 0.1196800185 C -3.6778455914 0.4600365525 -0.0974321848 C -3.5291533866 -0.8806967651 -0.2974238196 C -2.9918935282 -1.9552787010 -0.5318200803 C -2.0799692197 -2.9051024712 -0.8419770141 C -1.0229338019 -3.4989443354 -1.0746939592 C 0.3130102978 -3.6009695788 -1.1781768824 C 1.4696474795 -3.3578938488 -0.9908711022 C 2.5396448806 -2.6485144155 -0.6498098044 C 3.0730194102 -1.6289710898 -0.2380525388 C 3.4773150659 -0.4339364535 0.2000296916 C 3.4509102994 0.7246695114 0.5853540143 C 2.9625699002 1.9870656649 0.8109638952 C 2.2005866885 2.9488225104 0.9065688925 18 # ORCA AIMD Position Step 281, t=281.00 fs, E_Pot=-685.23801793 Hartree, Unit is Angstrom C 1.0010224529 3.5365361784 1.0285456284 C -0.2085921749 3.6729464249 1.0306487608 C -1.4233561545 3.2178425579 0.7339961933 C -2.3816181941 2.4920885648 0.4546360518 C -3.2894690833 1.6151083695 0.1243954721 C -3.6771558560 0.4603663368 -0.0978240814 C -3.5329710695 -0.8754020324 -0.2962867374 C -2.9998124577 -1.9492858311 -0.5336804535 C -2.0769859936 -2.9041843992 -0.8506173037 C -1.0227278138 -3.4914347661 -1.0751122171 C 0.3117449951 -3.5978962089 -1.1784888463 C 1.4640877727 -3.3557350814 -0.9994291251 C 2.5412334295 -2.6449015247 -0.6508710748 C 3.0794555338 -1.6298337814 -0.2361182064 C 3.4776076307 -0.4319710336 0.1922280236 C 3.4486654406 0.7266916419 0.5931301207 C 2.9641179708 1.9840182240 0.8143537433 C 2.2060726328 2.9333682009 0.9184823573 18 # ORCA AIMD Position Step 282, t=282.00 fs, E_Pot=-685.23933182 Hartree, Unit is Angstrom C 0.9998269542 3.5287751378 1.0303431552 C -0.2067002097 3.6662637489 1.0242180044 C -1.4200555932 3.2182453889 0.7337104984 C -2.3826449297 2.4990437382 0.4573570226 C -3.2911900299 1.6062872408 0.1285518899 C -3.6760004696 0.4612712987 -0.0979457953 C -3.5367275567 -0.8699021606 -0.2953781396 C -3.0074849199 -1.9435905648 -0.5357163563 C -2.0739324533 -2.9032306307 -0.8591662385 C -1.0235175928 -3.4833043842 -1.0754407456 C 0.3086729000 -3.5956074581 -1.1789489558 C 1.4601861532 -3.3534791556 -1.0078410199 C 2.5431857327 -2.6405357848 -0.6517020652 C 3.0861288466 -1.6315085256 -0.2344484302 C 3.4779114104 -0.4289818015 0.1849583613 C 3.4461803290 0.7288637355 0.6005256298 C 2.9659732543 1.9804819838 0.8176393100 C 2.2113696131 2.9178404517 0.9306302165 18 # ORCA AIMD Position Step 283, t=283.00 fs, E_Pot=-685.24013144 Hartree, Unit is Angstrom C 0.9995557520 3.5210075310 1.0321383792 C -0.2041412558 3.6595880318 1.0176734708 C -1.4187783607 3.2178319579 0.7331749063 C -2.3822605248 2.5080723483 0.4606004087 C -3.2936696188 1.5956445156 0.1323546290 C -3.6745835864 0.4625079475 -0.0978347014 C -3.5403861275 -0.8644981098 -0.2947524009 C -3.0146619612 -1.9384367637 -0.5380152965 C -2.0715173850 -2.9017558856 -0.8674117629 C -1.0249934586 -3.4748067723 -1.0757848587 C 0.3038520545 -3.5941206918 -1.1795869709 C 1.4582778060 -3.3509583012 -1.0159888305 C 2.5452477381 -2.6356822261 -0.6524262768 C 3.0930211670 -1.6339305400 -0.2330557781 C 3.4782528954 -0.4246275530 0.1784101116 C 3.4436093607 0.7305540528 0.6073226620 C 2.9684916141 1.9761329698 0.8208325273 C 2.2157291780 2.9030239468 0.9430563475 18 # ORCA AIMD Position Step 284, t=284.00 fs, E_Pot=-685.24021558 Hartree, Unit is Angstrom C 1.0004847845 3.5131367316 1.0339379194 C -0.2008598251 3.6530023566 1.0110741355 C -1.4194716549 3.2167162410 0.7324048082 C -2.3810946968 2.5185418001 0.4641495463 C -3.2962791320 1.5843627755 0.1360821641 C -3.6731596216 0.4636516988 -0.0975696039 C -3.5438974445 -0.8595319143 -0.2944722295 C -3.0211667506 -1.9339711437 -0.5406405820 C -2.0704310660 -2.8993140541 -0.8751621761 C -1.0268364823 -3.4662036066 -1.0762454679 C 0.2977117542 -3.5933795494 -1.1803864088 C 1.4583000910 -3.3481133095 -1.0238221064 C 2.5471704994 -2.6306387220 -0.6531833199 C 3.1001853294 -1.6368859459 -0.2318918487 C 3.4786383520 -0.4187959781 0.1726904531 C 3.4411108811 0.7312511147 0.6133495483 C 2.9719269248 1.9707964220 0.8239574349 C 2.2185786440 2.8895400134 0.9557962062 18 # ORCA AIMD Position Step 285, t=285.00 fs, E_Pot=-685.23959501 Hartree, Unit is Angstrom C 1.0027512105 3.5051020251 1.0357561903 C -0.1968763840 3.6465519801 1.0044528970 C -1.4217391580 3.2152044604 0.7315014047 C -2.3800083720 2.5296404109 0.4677265412 C -3.2983544596 1.5737373737 0.1400424146 C -3.6720044208 0.4641733256 -0.0972570592 C -3.5472126312 -0.8553463192 -0.2946012455 C -3.0268915847 -1.9302561720 -0.5436329269 C -2.0712479307 -2.8955518252 -0.8822663228 C -1.0287943719 -3.4577200051 -1.0769054988 C 0.2909712243 -3.5932668235 -1.1812967751 C 1.4598579519 -3.3449818917 -1.0313476646 C 2.5487335591 -2.6256969174 -0.6541107803 C 3.1077232530 -1.6400437528 -0.2308645147 C 3.4790567257 -0.4116542334 0.1678072621 C 3.4388375073 0.7306257561 0.6185030359 C 2.9763641404 1.9645236133 0.8270635492 C 2.2196116333 2.8777462501 0.9688611422 18 # ORCA AIMD Position Step 286, t=286.00 fs, E_Pot=-685.23865465 Hartree, Unit is Angstrom C 1.0063492370 3.4968863652 1.0376111404 C -0.1922828192 3.6402436358 0.9978193990 C -1.4249088421 3.2137461235 0.7306289428 C -2.3799671056 2.5404940845 0.4710357116 C -3.2993058695 1.5649659615 0.1445206945 C -3.6713703291 0.4635684617 -0.0970039048 C -3.5502930613 -0.8522462840 -0.2951973645 C -3.0317919513 -1.9272940501 -0.5470136598 C -2.0743365917 -2.8902555498 -0.8886309391 C -1.0307455712 -3.4495027905 -1.0778161700 C 0.2844921159 -3.5936290618 -1.1822537017 C 1.4623531933 -3.3416670845 -1.0386061851 C 2.5497673882 -2.6211007075 -0.6553257408 C 3.1157548403 -1.6430242299 -0.2298659320 C 3.4794884647 -0.4036459641 0.1636634095 C 3.4369241042 0.7285722445 0.6227649302 C 2.9816894241 1.9576121352 0.8302349324 C 2.2188314474 2.8676885726 0.9822294694 18 # ORCA AIMD Position Step 287, t=287.00 fs, E_Pot=-685.23807281 Hartree, Unit is Angstrom C 1.0111380178 3.4885192204 1.0395213486 C -0.1872170511 3.6340547381 0.9911680776 C -1.4281765344 3.2128414796 0.7299746479 C -2.3818866879 2.5502949438 0.4738099331 C -3.2987124693 1.5589339636 0.1497272150 C -3.6714337707 0.4615231979 -0.0968807004 C -3.5531201917 -0.8504690177 -0.2963059485 C -3.0358747283 -1.9250536236 -0.5507889188 C -2.0797960430 -2.8833825782 -0.8942287731 C -1.0327316644 -3.4415960586 -1.0789910667 C 0.2791088336 -3.5943037560 -1.1831953093 C 1.4651357824 -3.3382995520 -1.0456481213 C 2.5501731777 -2.6170064640 -0.6569068729 C 3.1243758031 -1.6454792718 -0.2288052946 C 3.4799172470 -0.3954483022 0.1600687492 C 3.4354790344 0.7252210639 0.6262069700 C 2.9876112801 1.9505628882 0.8335900464 C 2.2165323649 2.8591251511 0.9958420123 18 # ORCA AIMD Position Step 288, t=288.00 fs, E_Pot=-685.23843283 Hartree, Unit is Angstrom C 1.0168592690 3.4800778638 1.0415019822 C -0.1818334759 3.6279470822 0.9844898439 C -1.4308039769 3.2129188783 0.7296973895 C -2.3864531947 2.5584343097 0.4758597553 C -3.2963875814 1.5560469003 0.1557531653 C -3.6722505733 0.4580530830 -0.0968880060 C -3.5557023467 -0.8501586085 -0.2979528115 C -3.0391878391 -1.9234928863 -0.5549521812 C -2.0874353338 -2.8750714162 -0.8990964832 C -1.0349379003 -3.4339434719 -1.0804092761 C 0.2754785422 -3.5951395485 -1.1840726161 C 1.4676319258 -3.3350040168 -1.0525117342 C 2.5499356485 -2.6134561647 -0.6588807455 C 3.1336170941 -1.6471664525 -0.2276386448 C 3.4803398490 -0.3878948181 0.1567648172 C 3.4345768474 0.7209197560 0.6289822624 C 2.9937272298 1.9439804583 0.8372684859 C 2.2132281051 2.8516137043 1.0096048793 18 # ORCA AIMD Position Step 289, t=289.00 fs, E_Pot=-685.23978339 Hartree, Unit is Angstrom C 1.0231668178 3.4716830012 1.0435631653 C -0.1762813399 3.6218806813 0.9777811749 C -1.4323141510 3.2142152646 0.7298785738 C -2.3939537598 2.5646202442 0.4771146915 C -3.2924044698 1.5561656938 0.1625494356 C -3.6737379625 0.4535466070 -0.0969417609 C -3.5580795836 -0.8513415057 -0.3001369089 C -3.0418143567 -1.9225722110 -0.5594853852 C -2.0968007222 -2.8656274261 -0.9033253070 C -1.0376256701 -3.4264164339 -1.0820255139 C 0.2739698277 -3.5960076728 -1.1848534593 C 1.4694341362 -3.3318741463 -1.0592082554 C 2.5491258092 -2.6103713781 -0.6612163317 C 3.1434163046 -1.6480000761 -0.2263889275 C 3.4807714825 -0.3818627888 0.1534647023 C 3.4342554798 0.7161788354 0.6313012983 C 2.9996131790 1.9384469698 0.8414092329 C 2.2095479180 2.8446284294 1.0234007498 18 # ORCA AIMD Position Step 290, t=290.00 fs, E_Pot=-685.24153862 Hartree, Unit is Angstrom C 1.0296699199 3.4634840775 1.0457085024 C -0.1706958257 3.6158212612 0.9710484093 C -1.4326105089 3.2167123164 0.7304958304 C -2.4041827196 2.5689385130 0.4776437787 C -3.2870725905 1.5586675716 0.1699379074 C -3.6756947120 0.4486793448 -0.0968870269 C -3.5603255989 -0.8539043442 -0.3028251764 C -3.0438713347 -1.9222564705 -0.5643592549 C -2.1072447209 -2.8554855762 -0.9070478042 C -1.0410414053 -3.4188551909 -1.0837849496 C 0.2746017700 -3.5968070678 -1.1855227977 C 1.4703518957 -3.3289540052 -1.0657167368 C 2.5478879085 -2.6075712059 -0.6638319735 C 3.1536124595 -1.6480708552 -0.2251499768 C 3.4812451969 -0.3781281037 0.1499053189 C 3.4345185074 0.7115726850 0.6333919589 C 3.0049129697 1.9344037884 0.8461262951 C 2.2061224324 2.8376747776 1.0371096425 18 # ORCA AIMD Position Step 291, t=291.00 fs, E_Pot=-685.24281895 Hartree, Unit is Angstrom C 1.0359891753 3.4556360504 1.0479371106 C -0.1652017188 3.6097403201 0.9643029322 C -1.4319711521 3.2201526189 0.7314298044 C -2.4164736886 2.5718306190 0.4776436503 C -3.2808718769 1.5626091219 0.1776528664 C -3.6778515303 0.4442348214 -0.0965351816 C -3.5625458840 -0.8575853110 -0.3059515151 C -3.0455118070 -1.9225071999 -0.5695348616 C -2.1180196380 -2.8451577939 -0.9104244995 C -1.0453345788 -3.4111097390 -1.0856380531 C 0.2770442357 -3.5974643701 -1.1860806605 C 1.4704216202 -3.3262296400 -1.0719874110 C 2.5464118284 -2.6048124197 -0.6666147827 C 3.1639656405 -1.6476309513 -0.2240753266 C 3.4818084918 -0.3772088207 0.1459066553 C 3.4353437744 0.7076076214 0.6354458796 C 3.0094066190 1.9320684776 0.8514918021 C 2.2034779868 2.8303809644 1.0506339477 18 # ORCA AIMD Position Step 292, t=292.00 fs, E_Pot=-685.24292667 Hartree, Unit is Angstrom C 1.0418090290 3.4482722136 1.0502473717 C -0.1599210775 3.6036139431 0.9575562711 C -1.4309285144 3.2241279645 0.7324994989 C -2.4298480941 2.5739924786 0.4773969154 C -3.2743697226 1.5669204956 0.1853932236 C -3.6799289473 0.4409142525 -0.0957066355 C -3.5648687772 -0.8619896786 -0.3094214175 C -3.0469258896 -1.9232674882 -0.5749645285 C -2.1283721052 -2.8351778152 -0.9136291650 C -1.0505088932 -3.4030712359 -1.0875515065 C 0.2806794597 -3.5979314712 -1.1865392220 C 1.4698765340 -3.3236309379 -1.0779504838 C 2.5448976962 -2.6018417700 -0.6694456105 C 3.1741936176 -1.6470524201 -0.2233560916 C 3.4825173685 -0.3792425736 0.1414224432 C 3.4366955338 0.7045982286 0.6375681387 C 3.0130455056 1.9314041376 0.8575260311 C 2.2019587646 2.8225531929 1.0639166745 18 # ORCA AIMD Position Step 293, t=293.00 fs, E_Pot=-685.24170114 Hartree, Unit is Angstrom C 1.0469120265 3.4414828797 1.0526413457 C -0.1549776001 3.5974182297 0.9508135921 C -1.4301047912 3.2281886577 0.7335081209 C -2.4432115685 2.5762331421 0.4772167204 C -3.2681378324 1.5705858175 0.1928728807 C -3.6816834541 0.4392027595 -0.0942647474 C -3.5674304816 -0.8666401365 -0.3131236677 C -3.0483401049 -1.9244432497 -0.5805925174 C -2.1376270181 -2.8260497049 -0.9168331826 C -1.0564170449 -3.3946914372 -1.0895137577 C 0.2847203917 -3.5981809288 -1.1869179378 C 1.4690838389 -3.3210457445 -1.0835276174 C 2.5435185745 -2.5984477052 -0.6722242903 C 3.1840154688 -1.6467694551 -0.2231945914 C 3.4834311090 -0.3839375426 0.1365683644 C 3.4385372938 0.7025922805 0.6397430464 C 3.0159555769 1.9321316601 0.8641993002 C 2.2016813665 2.8142032573 1.0769484441 18 # ORCA AIMD Position Step 294, t=294.00 fs, E_Pot=-685.23957962 Hartree, Unit is Angstrom C 1.0511736125 3.4353168407 1.0551216297 C -0.1504846189 3.5911353159 0.9440796083 C -1.4300760511 3.2319316130 0.7342765496 C -2.4555421624 2.5793417353 0.4773977076 C -3.2626871339 1.5727498038 0.1998509121 C -3.6829347094 0.4393336372 -0.0921267474 C -3.5703570170 -0.8710348952 -0.3169446137 C -3.0500053182 -1.9259028712 -0.5863573900 C -2.1452323088 -2.8182098765 -0.9201941451 C -1.0627937817 -3.3859820880 -1.0915319846 C 0.2883459659 -3.5981953705 -1.1872417759 C 1.4684506797 -3.3183445028 -1.0886404123 C 2.5424107719 -2.5944803053 -0.6748815555 C 3.1931713854 -1.6472321647 -0.2237830001 C 3.4846169224 -0.3906473932 0.1315940702 C 3.4408440707 0.7013739047 0.6418446077 C 3.0184020939 1.9338072381 0.8714405418 C 2.2025582434 2.8055164880 1.0897692960 18 # ORCA AIMD Position Step 295, t=295.00 fs, E_Pot=-685.23743472 Hartree, Unit is Angstrom C 1.0545430578 3.4297788458 1.0576957431 C -0.1465473983 3.5847450399 0.9373527036 C -1.4312756554 3.2350542048 0.7346679551 C -2.4660177957 2.5839672553 0.4781748100 C -3.2583981501 1.5728371882 0.2061664766 C -3.6835775754 0.4412703214 -0.0892740811 C -3.5737488163 -0.8747179811 -0.3207821615 C -3.0521952918 -1.9274548820 -0.5921889674 C -2.1508102272 -2.8119954761 -0.9238426579 C -1.0692644658 -3.3770247381 -1.0936360066 C 0.2908396411 -3.5979509327 -1.1875302880 C 1.4683221554 -3.3154093426 -1.0932266661 C 2.5416435990 -2.5898924912 -0.6773952930 C 3.2014684294 -1.6488380988 -0.2252780215 C 3.4861412400 -0.3984689678 0.1268524419 C 3.4436008977 0.7005358605 0.6436606045 C 3.0207581486 1.9358618908 0.8791482035 C 2.2043243221 2.7968235749 1.1024563448 18 # ORCA AIMD Position Step 296, t=296.00 fs, E_Pot=-685.23617017 Hartree, Unit is Angstrom C 1.0570068102 3.4248450360 1.0603726176 C -0.1432442560 3.5782317137 0.9306338050 C -1.4339549407 3.2373762558 0.7345949695 C -2.4741074883 2.5905256469 0.4796983884 C -3.2554760920 1.5706104899 0.2117514556 C -3.6835846067 0.4447545005 -0.0857460699 C -3.5776640497 -0.8773384743 -0.3245584609 C -3.0551774098 -1.9288669215 -0.5980140008 C -2.1541903907 -2.8076118615 -0.9278671368 C -1.0753817354 -3.3679651495 -1.0958737550 C 0.2917084975 -3.5974045560 -1.1877941625 C 1.4688840951 -3.3121654117 -1.0972486904 C 2.5412208263 -2.5847425640 -0.6797910223 C 3.2087973373 -1.6518769636 -0.2277814037 C 3.4880683155 -0.4064114730 0.1227327411 C 3.4468015713 0.6995819183 0.6449432060 C 3.0234392775 1.9376938022 0.8872044293 C 2.2066165184 2.7885260902 1.1151041431 18 # ORCA AIMD Position Step 297, t=297.00 fs, E_Pot=-685.23624700 Hartree, Unit is Angstrom C 1.0585582101 3.4204784841 1.0631583636 C -0.1406234209 3.5715900863 0.9239335792 C -1.4381575806 3.2388458836 0.7340225699 C -2.4796233095 2.5991288019 0.4820172873 C -3.2539191287 1.5662187361 0.2166369205 C -3.6830062766 0.4493460175 -0.0816354888 C -3.5821106785 -0.8786835109 -0.3282246434 C -3.0591733914 -1.9299004868 -0.6037636153 C -2.1554386321 -2.8051035378 -0.9322984194 C -1.0806487405 -3.3590102924 -1.0983059829 C 0.2907573747 -3.5964847448 -1.1880325662 C 1.4701050611 -3.3086020183 -1.1006956674 C 2.5410765343 -2.5791998581 -0.6821408762 C 3.2151466154 -1.6564683059 -0.2313194430 C 3.4904532855 -0.4135648068 0.1195950337 C 3.4504424878 0.6980308444 0.6454575125 C 3.0268304362 1.9387563463 0.8954903798 C 2.2090605161 2.7810190139 1.1277962485 18 # ORCA AIMD Position Step 298, t=298.00 fs, E_Pot=-685.23739883 Hartree, Unit is Angstrom C 1.0591835887 3.4166397869 1.0660525042 C -0.1387123861 3.5648290001 0.9172762682 C -1.4436941248 3.2395474987 0.7329713940 C -2.4827381069 2.6095536474 0.4850741252 C -3.2535165633 1.5602072379 0.2209505259 C -3.6819711214 0.4544510090 -0.0770868004 C -3.5870488603 -0.8786820473 -0.3317591125 C -3.0643210776 -1.9303537528 -0.6093821297 C -2.1548657495 -2.8043398226 -0.9371011407 C -1.0845430507 -3.3504203096 -1.1010006070 C 0.2881049986 -3.5950912426 -1.1882333287 C 1.4717256558 -3.3047801298 -1.1035833474 C 2.5410739113 -2.5735423568 -0.6845602850 C 3.2206138565 -1.6625072726 -0.2358251076 C 3.4933328166 -0.4192440177 0.1177126197 C 3.4545144272 0.6955079532 0.6450243009 C 3.0312099959 1.9386398128 0.9039027233 C 2.2113594995 2.7746091865 1.1405784936 18 # ORCA AIMD Position Step 299, t=299.00 fs, E_Pot=-685.23879852 Hartree, Unit is Angstrom C 1.0588712084 3.4132872686 1.0690486930 C -0.1375310580 3.5579686404 0.9106954834 C -1.4501290264 3.2397060256 0.7315192319 C -2.4839712585 2.6212691479 0.4887151313 C -3.2538857895 1.5534559997 0.2249017689 C -3.6806779252 0.4593631527 -0.0722871654 C -3.5924033476 -0.8773846978 -0.3351637361 C -3.0706474986 -1.9301013924 -0.6148391949 C -2.1530012554 -2.8050236460 -0.9421785114 C -1.0865637940 -3.3424804508 -1.1040259562 C 0.2841407997 -3.5931068615 -1.1883773118 C 1.4733058133 -3.3008216644 -1.1059513791 C 2.5410116638 -2.5681361244 -0.6872010400 C 3.2254094576 -1.6696450995 -0.2411346805 C 3.4967185964 -0.4230966666 0.1172275614 C 3.4589979046 0.6918155460 0.6435532703 C 3.0366905476 1.9371320238 0.9123736544 C 2.2133624213 2.7694446194 1.1534452716 18 # ORCA AIMD Position Step 300, t=300.00 fs, E_Pot=-685.23964713 Hartree, Unit is Angstrom C 1.0576314495 3.4103711963 1.0721390823 C -0.1371033374 3.5510347893 0.9042257893 C -1.4568045980 3.2396747220 0.7297947420 C -2.4841254004 2.6335221174 0.4927148889 C -3.2545474863 1.5470349445 0.2287504075 C -3.6793696119 0.4633442702 -0.0674430895 C -3.5980822661 -0.8749306324 -0.3384586947 C -3.0780657666 -1.9291178062 -0.6201393222 C -2.1505129514 -2.8067393560 -0.9473930199 C -1.0863027264 -3.3354542929 -1.1074418043 C 0.2794331074 -3.5904170311 -1.1884449063 C 1.4743163264 -3.2968814656 -1.1078574809 C 2.5406450400 -2.5633911778 -0.6902362241 C 3.2298376617 -1.6773301964 -0.2470078889 C 3.5005982657 -0.4251523051 0.1181283686 C 3.4638621188 0.6869760017 0.6410618268 C 3.0431968969 1.9342371902 0.9208876069 C 2.2150923962 2.7654819413 1.1663415029 18 # ORCA AIMD Position Step 301, t=301.00 fs, E_Pot=-685.23976099 Hartree, Unit is Angstrom C 1.0555134991 3.4078289285 1.0753178206 C -0.1374603573 3.5440542074 0.8978974363 C -1.4629178094 3.2398914981 0.7279584350 C -2.4841676348 2.6454632245 0.4968145731 C -3.2550258928 1.5420020872 0.2327578816 C -3.6782876303 0.4657476655 -0.0627440511 C -3.6039937432 -0.8715143393 -0.3416765771 C -3.0863986466 -1.9274720964 -0.6253202347 C -2.1480754727 -2.8090362998 -0.9525976471 C -1.0835339798 -3.3295308919 -1.1112872101 C 0.2746179127 -3.5869316860 -1.1884233138 C 1.4742478698 -3.2931156540 -1.1093669581 C 2.5397252959 -2.5596963745 -0.6938345796 C 3.2342459616 -1.6849075593 -0.2531690525 C 3.5049432611 -0.4258017218 0.1202535618 C 3.4690669385 0.6812415648 0.6376786752 C 3.0504867998 1.9301491297 0.9294816486 C 2.2167269538 2.7625052795 1.1791729600 18 # ORCA AIMD Position Step 302, t=302.00 fs, E_Pot=-685.23966329 Hartree, Unit is Angstrom C 1.0526302405 3.4055770884 1.0785876352 C -0.1386265800 3.5370596029 0.8917355480 C -1.4676625018 3.2408000807 0.7261710998 C -2.4850717278 2.6562806095 0.5007642791 C -3.2549415209 1.5392028975 0.2371351657 C -3.6776198240 0.4661564010 -0.0583234032 C -3.6100536777 -0.8673616893 -0.3448566933 C -3.0953983226 -1.9253179609 -0.6304483120 C -2.1462525183 -2.8115016287 -0.9576593385 C -1.0782852540 -3.3247845182 -1.1155695690 C 0.2703012366 -3.5826024142 -1.1883103755 C 1.4726961318 -3.2896554382 -1.1105430664 C 2.5380479556 -2.5573609146 -0.6981310122 C 3.2389615415 -1.6917357935 -0.2593563193 C 3.5097175225 -0.4257203435 0.1233200772 C 3.4745626909 0.6750814618 0.6336326846 C 3.0582084437 1.9251798711 0.9382305907 C 2.2185266876 2.7601920232 1.1918166212 18 # ORCA AIMD Position Step 303, t=303.00 fs, E_Pot=-685.24006243 Hartree, Unit is Angstrom C 1.0491534385 3.4035134698 1.0819568137 C -0.1405993881 3.5300907461 0.8857664388 C -1.4704025719 3.2427528448 0.7245555468 C -2.4876228840 2.6653384850 0.5043694095 C -3.2540941190 1.5390860857 0.2419921507 C -3.6774470364 0.4645183307 -0.0542212786 C -3.6161874864 -0.8627227409 -0.3480420961 C -3.1047855059 -1.9228569221 -0.6356023587 C -2.1453782903 -2.8138341182 -0.9624833862 C -1.0709034574 -3.3211497479 -1.1202533961 C 0.2669788769 -3.5774385193 -1.1881204701 C 1.4694422291 -3.2865879020 -1.1114357684 C 2.5355146680 -2.5565373219 -0.7031879027 C 3.2442075577 -1.6973218435 -0.2653736771 C 3.5148853736 -0.4257483795 0.1269650774 C 3.4802940956 0.6691180410 0.6292268076 C 3.0659604200 1.9196963563 0.9472214508 C 2.2207649475 2.7581847859 1.2041344742 18 # ORCA AIMD Position Step 304, t=304.00 fs, E_Pot=-685.24115058 Hartree, Unit is Angstrom C 1.0453119665 3.4015170620 1.0854388734 C -0.1433182148 3.5231997117 0.8800235246 C -1.4708559885 3.2459142757 0.7231614366 C -2.4922403401 2.6722848624 0.5075270024 C -3.2524949453 1.5416235090 0.2473140620 C -3.6777207823 0.4611981714 -0.0503704466 C -3.6223254093 -0.8578694213 -0.3512775716 C -3.1142709414 -1.9203140541 -0.6408620185 C -2.1455253841 -2.8158632513 -0.9670181212 C -1.0620473084 -3.3184300430 -1.1252597704 C 0.2649795879 -3.5715150937 -1.1878855306 C 1.4644964461 -3.2839452166 -1.1120763949 C 2.5321762788 -2.5571804163 -0.7089704567 C 3.2500459564 -1.7014105185 -0.2711261478 C 3.5204145537 -0.4267406212 0.1308053443 C 3.4862035992 0.6640285847 0.6247938632 C 3.0733528048 1.9140542245 0.9565290355 C 2.2236522832 2.7561642160 1.2159833292 18 # ORCA AIMD Position Step 305, t=305.00 fs, E_Pot=-685.24235288 Hartree, Unit is Angstrom C 1.0413783541 3.3994507477 1.0890512271 C -0.1466424121 3.5164513098 0.8745502103 C -1.4692062295 3.2502072596 0.7219481478 C -2.4988765734 2.6771069199 0.5102421267 C -3.2503486776 1.5463479493 0.2529720454 C -3.6782785855 0.4569170720 -0.0466110998 C -3.6284014468 -0.8530818546 -0.3546070535 C -3.1235716515 -1.9179202067 -0.6463015123 C -2.1465402368 -2.8175320518 -0.9712506573 C -1.0526093545 -3.3163338537 -1.1304766751 C 0.2644159806 -3.5649720875 -1.1876540174 C 1.4581245530 -3.2816965995 -1.1124746654 C 2.5282428681 -2.5590457977 -0.7153434650 C 3.2563561961 -1.7040206850 -0.2766335962 C 3.5262762000 -0.4294032786 0.1345068399 C 3.4922385981 0.6604109475 0.6206367957 C 3.0800575874 1.9085478033 0.9661988612 C 2.2272842202 2.7539009517 1.2272290080 18 # ORCA AIMD Position Step 306, t=306.00 fs, E_Pot=-685.24274038 Hartree, Unit is Angstrom C 1.0376467484 3.3971661473 1.0928151598 C -0.1503425788 3.5099171203 0.8693981505 C -1.4660831333 3.2553320644 0.7207945071 C -2.5070481053 2.6801059633 0.5126166394 C -3.2479912033 1.5524950574 0.2587635429 C -3.6788917661 0.4525948869 -0.0427289134 C -3.6343537086 -0.8486300964 -0.3580727700 C -3.1324270471 -1.9158931122 -0.6519872134 C -2.1481316525 -2.8188550756 -0.9751960662 C -1.0435839931 -3.3145277607 -1.1357785137 C 0.2651528337 -3.5580045937 -1.1874880336 C 1.4508470451 -3.2797453629 -1.1126188363 C 2.5240515743 -2.5617348768 -0.7220952104 C 3.2628614594 -1.7054196021 -0.2820191428 C 3.5324464836 -0.4341426150 0.1378522332 C 3.4983611920 0.6586397611 0.6169646398 C 3.0858427072 1.9033782857 0.9762436135 C 2.2316183225 2.7512831729 1.2377617518 18 # ORCA AIMD Position Step 307, t=307.00 fs, E_Pot=-685.24171427 Hartree, Unit is Angstrom C 1.0343983925 3.3945126160 1.0967517806 C -0.1541092775 3.5036639086 0.8646252907 C -1.4624131993 3.2608518846 0.7195314101 C -2.5159777695 2.6818102900 0.5148163422 C -3.2458172188 1.5591793647 0.2644626923 C -3.6793246395 0.4491508934 -0.0385048032 C -3.6401268155 -0.8447434775 -0.3617120382 C -3.1406190285 -1.9144183894 -0.6579758772 C -2.1499630674 -2.8198778915 -0.9788862808 C -1.0359140818 -3.3126927722 -1.1410472905 C 0.2668052530 -3.5508392284 -1.1874585594 C 1.4433859322 -3.2779404742 -1.1124790644 C 2.5200084978 -2.5647742126 -0.7289804295 C 3.2691924981 -1.7060466816 -0.2874753572 C 3.5389098815 -0.4409770816 0.1407804888 C 3.5045577100 0.6587680946 0.6138528736 C 3.0905848783 1.8986465178 0.9866465960 C 2.2364821122 2.7483181897 1.2475110422 18 # ORCA AIMD Position Step 308, t=308.00 fs, E_Pot=-685.23944707 Hartree, Unit is Angstrom C 1.0318782277 3.3913465218 1.1008820714 C -0.1575876700 3.4977486938 0.8602911703 C -1.4592209290 3.2662940969 0.7179817103 C -2.5247909468 2.6828395756 0.5170261958 C -3.2442036448 1.5655681635 0.2698667231 C -3.6793782569 0.4473352260 -0.0337574190 C -3.6456712909 -0.8415882850 -0.3655541258 C -3.1479814521 -1.9136311456 -0.6643126008 C -2.1517448663 -2.8206387827 -0.9823582748 C -1.0303706779 -3.3105680443 -1.1461889185 C 0.2687883654 -3.5437084949 -1.1876392396 C 1.4365870262 -3.2760951368 -1.1120133300 C 2.5165176772 -2.5676980364 -0.7357620107 C 3.2749610245 -1.7064129017 -0.2932232309 C 3.5456584742 -0.4495449379 0.1433882931 C 3.5108391178 0.6605182553 0.6112386976 C 3.0942660684 1.8943539744 0.9973688029 C 2.2416056735 2.7451117945 1.2564470759 18 # ORCA AIMD Position Step 309, t=309.00 fs, E_Pot=-685.23684597 Hartree, Unit is Angstrom C 1.0302593982 3.3875413960 1.1052211268 C -0.1604063440 3.4922086234 0.8564555090 C -1.4574399410 3.2712399968 0.7159924274 C -2.5326768334 2.6838005237 0.5194162519 C -3.2434662452 1.5709881319 0.2748237103 C -3.6789197948 0.4476193325 -0.0283734197 C -3.6509365330 -0.8392590149 -0.3696177246 C -3.1544098770 -1.9135944480 -0.6710253875 C -2.1532849673 -2.8211502248 -0.9856466708 C -1.0274825728 -3.3079730235 -1.1511412029 C 0.2704203769 -3.5368207965 -1.1880994967 C 1.4312804147 -3.2740254260 -1.1111810228 C 2.5139346823 -2.5701115918 -0.7422437729 C 3.2798285029 -1.7070063518 -0.2994700093 C 3.5526928228 -0.4591843935 0.1458954122 C 3.5172380326 0.6633417404 0.6089495534 C 3.0969554584 1.8904197133 1.0083597242 C 2.2466630372 2.7418399108 1.2645770207 18 # ORCA AIMD Position Step 310, t=310.00 fs, E_Pot=-685.23510372 Hartree, Unit is Angstrom C 1.0296300881 3.3829971967 1.1097735212 C -0.1622299202 3.4870607690 0.8531751454 C -1.4577735890 3.2753773265 0.7134552225 C -2.5390048058 2.6851888878 0.5221163759 C -3.2438223090 1.5750060639 0.2792477958 C -3.6778906949 0.4501522661 -0.0223221797 C -3.6558672100 -0.8377803008 -0.3739082150 C -3.1598616753 -1.9142903984 -0.6781200201 C -2.1545181675 -2.8213893629 -0.9887775354 C -1.0275102275 -3.3048173516 -1.1558745990 C 0.2710660294 -3.5303321886 -1.1888961341 C 1.4281344455 -3.2715875051 -1.1099548363 C 2.5125353774 -2.5717272875 -0.7482854000 C 3.2835494738 -1.7082131157 -0.3063749184 C 3.5600168819 -0.4690890642 0.1485790619 C 3.5237982037 0.6665483812 0.6067601143 C 3.0987784704 1.8867082631 1.0195603922 C 2.2513223324 2.7387065794 1.2719343393 18 # ORCA AIMD Position Step 311, t=311.00 fs, E_Pot=-685.23503889 Hartree, Unit is Angstrom C 1.0299767478 3.3776533146 1.1145252861 C -0.1627972584 3.4823044727 0.8505045725 C -1.4606067421 3.2785252333 0.7103190221 C -2.5433811854 2.6873331033 0.5252009682 C -3.2453739736 1.5774559394 0.2831199514 C -3.6763084377 0.4547631761 -0.0156634400 C -3.6603929698 -0.8371247000 -0.3784140885 C -3.1643536669 -1.9156091886 -0.6855679818 C -2.1555114547 -2.8212990310 -0.9917643973 C -1.0304529879 -3.3011017864 -1.1603859486 C 0.2702956436 -3.5243278576 -1.1900633687 C 1.4274996888 -3.2687218699 -1.1083386595 C 2.5125070677 -2.5723769446 -0.7538018760 C 3.2860001206 -1.7102577175 -0.3140171100 C 3.5676276429 -0.4784451562 0.1517097331 C 3.5305572478 0.6694255777 0.6044471166 C 3.0998831516 1.8830639478 1.0308992352 C 2.2552928102 2.7359031518 1.2785590103 18 # ORCA AIMD Position Step 312, t=312.00 fs, E_Pot=-685.23658316 Hartree, Unit is Angstrom C 1.0311796430 3.3715038738 1.1194363997 C -0.1619634149 3.4779274063 0.8484920810 C -1.4659473881 3.2806450252 0.7065993859 C -2.5456840895 2.6903505445 0.5286781509 C -3.2480929995 1.5784572302 0.2864861746 C -3.6742654448 0.4609816457 -0.0085513206 C -3.6644255899 -0.8372277328 -0.3831044160 C -3.1679576281 -1.9173508023 -0.6932955005 C -2.1564579853 -2.8207933601 -0.9946046196 C -1.0360578604 -3.2969169811 -1.1646914025 C 0.2680047855 -3.5188121299 -1.1916028444 C 1.4293011182 -3.2654820389 -1.1063802353 C 2.5139362149 -2.5720216506 -0.7587617689 C 3.2871984971 -1.7131536646 -0.3223662035 C 3.5754975105 -0.4865528298 0.1554957875 C 3.5375282646 0.6713438513 0.6018337844 C 3.1004136440 1.8793406480 1.0422827831 C 2.2583694127 2.7335691892 1.2844848615 18 # ORCA AIMD Position Step 313, t=313.00 fs, E_Pot=-685.23874271 Hartree, Unit is Angstrom C 1.0330195641 3.3645990424 1.1244436277 C -0.1597187902 3.4739037326 0.8471724726 C -1.4734095798 3.2818472280 0.7023778669 C -2.5460805802 2.6941396054 0.5324904628 C -3.2518228208 1.5784038723 0.2894560536 C -3.6719268934 0.4680833134 -0.0012213817 C -3.6678647921 -0.8380040213 -0.3879312277 C -3.1707970552 -1.9192390539 -0.7011904986 C -2.1576595842 -2.8197672951 -0.9972822728 C -1.0438541232 -3.2924310369 -1.1688238696 C 0.2644515161 -3.5137119382 -1.1934802680 C 1.4330205468 -3.2620354458 -1.1041776332 C 2.5168004235 -2.5707493410 -0.7631888182 C 3.2873206426 -1.7166858523 -0.3312706594 C 3.5835765396 -0.4929251804 0.1600412666 C 3.5446941920 0.6718400900 0.5988226329 C 3.1004828077 1.8754300574 1.0536072905 C 2.2604680592 2.7317584132 1.2897334589 18 # ORCA AIMD Position Step 314, t=314.00 fs, E_Pot=-685.24016189 Hartree, Unit is Angstrom C 1.0352177531 3.3570315357 1.1294761703 C -0.1562034390 3.4701940007 0.8465577098 C -1.4822359097 3.2823951547 0.6977924473 C -2.5450315644 2.6983868120 0.5365245509 C -3.2563025437 1.5779168541 0.2921962072 C -3.6695114619 0.4751723842 0.0060393494 C -3.6706199807 -0.8393384175 -0.3928353228 C -3.1730342399 -1.9209647241 -0.7091244337 C -2.1594977742 -2.8181056058 -0.9997749955 C -1.0531958788 -3.2878694272 -1.1728366101 C 0.2601639342 -3.5088887941 -1.1956321191 C 1.4378117093 -3.2586263998 -1.1018631673 C 2.5209542052 -2.5687831512 -0.7671751541 C 3.2867020715 -1.7204148746 -0.3404713601 C 3.5917957258 -0.4973568217 0.1653357701 C 3.5520096347 0.6706855225 0.5954122410 C 3.1001697809 1.8712568954 1.0647690693 C 2.2616417923 2.7304198744 1.2943211119 18 # ORCA AIMD Position Step 315, t=315.00 fs, E_Pot=-685.23995963 Hartree, Unit is Angstrom C 1.0374839096 3.3489175798 1.1344692572 C -0.1516875717 3.4667505219 0.8466311453 C -1.4913924162 3.2826766241 0.6930183175 C -2.5432388171 2.7026157231 0.5406308590 C -3.2612154505 1.5777408080 0.2949051152 C -3.6672594780 0.4813033948 0.0129342144 C -3.6726272548 -0.8410867587 -0.3977498995 C -3.1748521843 -1.9222321957 -0.7169788230 C -2.1623784427 -2.8156999919 -1.0020631437 C -1.0633463216 -3.2834823331 -1.1767971800 C 0.2557847101 -3.5041667678 -1.1979796270 C 1.4426952784 -3.2555163638 -1.0995785157 C 2.5261318119 -2.5664637246 -0.7708765030 C 3.2858031814 -1.7237302753 -0.3496341986 C 3.6000857676 -0.4999422038 0.1712568480 C 3.5594103837 0.6679072305 0.5916948142 C 3.0995225474 1.8667728081 1.0756782990 C 2.2620608390 2.7294096219 1.2982696212 18 # ORCA AIMD Position Step 316, t=316.00 fs, E_Pot=-685.23830267 Hartree, Unit is Angstrom C 1.0395482870 3.3403821188 1.1393731664 C -0.1465185701 3.4635243693 0.8473535131 C -1.4997222091 3.2831489218 0.6882421593 C -2.5415264065 2.7062848433 0.5446521938 C -3.2662664800 1.5785735459 0.2977715122 C -3.6653881331 0.4856336403 0.0192009022 C -3.6738561784 -0.8430822676 -0.4026044021 C -3.1764438134 -1.9227835926 -0.7246559311 C -2.1666481930 -2.8124813773 -1.0041428007 C -1.0735881730 -3.2795055425 -1.1807762854 C 0.2519213321 -3.4993662426 -1.2004426492 C 1.4467392078 -3.2529392673 -1.0974573529 C 2.5319887280 -2.5642030838 -0.7744900605 C 3.2851482895 -1.7259487196 -0.3583982719 C 3.6083871467 -0.5010192191 0.1775978890 C 3.5668189388 0.6637709114 0.5878467430 C 3.0985580225 1.8619505604 1.0862619070 C 2.2619906677 2.7285041522 1.3016034664 18 # ORCA AIMD Position Step 317, t=317.00 fs, E_Pot=-685.23628999 Hartree, Unit is Angstrom C 1.0412105523 3.3315395930 1.1441601185 C -0.1410972992 3.4604727586 0.8486662260 C -1.5061124891 3.2842612442 0.6836365043 C -2.5406917544 2.7088881720 0.5484506448 C -3.2712447980 1.5809146039 0.3009361226 C -3.6640486442 0.4875472030 0.0246440495 C -3.6743175977 -0.8451155172 -0.4073194178 C -3.1779865261 -1.9224345510 -0.7320882834 C -2.1725270594 -2.8084408691 -1.0060335046 C -1.0833044100 -3.2761292168 -1.1848355945 C 0.2490118076 -3.4943312619 -1.2029519841 C 1.4492194127 -3.2510567703 -1.0956030287 C 2.5381429891 -2.5624309643 -0.7782262688 C 3.2852511518 -1.7264051905 -0.3664197532 C 3.6166545431 -0.5011244235 0.1840874307 C 3.5741474764 0.6587559454 0.5841178983 C 3.0972863171 1.8567572366 1.0964548290 C 2.2617285817 2.7274509004 1.3043492437 18 # ORCA AIMD Position Step 318, t=318.00 fs, E_Pot=-685.23520078 Hartree, Unit is Angstrom C 1.0423526736 3.3224887148 1.1488220382 C -0.1358380049 3.4575670894 0.8504982430 C -1.5096954004 3.2863543244 0.6793338035 C -2.5413148243 2.7100787602 0.5519354539 C -3.2760769365 1.5849229977 0.3044546672 C -3.6632911939 0.4867703477 0.0291613387 C -3.6740641327 -0.8469376861 -0.4118047800 C -3.1796386901 -1.9210792567 -0.7392360737 C -2.1800309973 -2.8036654065 -1.0077879086 C -1.0920551169 -3.2734669550 -1.1890120292 C 0.2472607757 -3.4889491930 -1.2054564506 C 1.4496993148 -3.2499385979 -1.0940808917 C 2.5442492958 -2.5615089212 -0.7822631554 C 3.2865209211 -1.7245796254 -0.3734242913 C 3.6248581585 -0.5009019198 0.1904217540 C 3.5813004538 0.6534931181 0.5808095855 C 3.0957218993 1.8511485219 1.1061918765 C 2.2615642204 2.7259996382 1.3065340971 18 # ORCA AIMD Position Step 319, t=319.00 fs, E_Pot=-685.23559099 Hartree, Unit is Angstrom C 1.0429434862 3.3133166872 1.1533642837 C -0.1311373996 3.4547967287 0.8527719470 C -1.5100196561 3.2895666876 0.6754118568 C -2.5435933769 2.7097678104 0.5550790478 C -3.2808436549 1.5903521119 0.3082789673 C -3.6630534970 0.4834224952 0.0327510667 C -3.6731892428 -0.8482628098 -0.4159568600 C -3.1815308125 -1.9186952957 -0.7460797075 C -2.1889268399 -2.7983557820 -1.0094943630 C -1.0996154531 -3.2715398846 -1.1933040822 C 0.2466143992 -3.4831648957 -1.2079251029 C 1.4480665165 -3.2495598635 -1.0929133852 C 2.5500687116 -2.5616452769 -0.7866984627 C 3.2891726893 -1.7202114150 -0.3792526765 C 3.6329764549 -0.5010020286 0.1962971874 C 3.5881752807 0.6486794954 0.5782441219 C 3.0938997663 1.8450691715 1.1153918397 C 2.2617375542 2.7239393127 1.3081851054 18 # ORCA AIMD Position Step 320, t=320.00 fs, E_Pot=-685.23694559 Hartree, Unit is Angstrom C 1.0430318336 3.3041019836 1.1577978354 C -0.1273417219 3.4521687286 0.8554090075 C -1.5071413781 3.2937851829 0.6718912103 C -2.5472646818 2.7081710457 0.5579181820 C -3.2857543485 1.5965853728 0.3122643611 C -3.6631793106 0.4779840763 0.0355004374 C -3.6718235317 -0.8487814998 -0.4196599796 C -3.1837618810 -1.9153427389 -0.7526145893 C -2.1987392657 -2.7928237798 -1.0112732232 C -1.1059727784 -3.2702757432 -1.1976677180 C 0.2467648614 -3.4769873976 -1.2103478691 C 1.4445357662 -3.2498047346 -1.0920810780 C 2.5555166892 -2.5628330563 -0.7915167287 C 3.2931690486 -1.7133819280 -0.3838937290 C 3.6409921014 -0.5019628489 0.2014519983 C 3.5946691542 0.6449662168 0.5767221562 C 3.0918844190 1.8384583592 1.1239541263 C 2.2624058515 2.7211241485 1.3093320794 18 # ORCA AIMD Position Step 321, t=321.00 fs, E_Pot=-685.23815862 Hartree, Unit is Angstrom C 1.0427285600 3.2949059831 1.1621370846 C -0.1247084027 3.4497018747 0.8583373214 C -1.5015893544 3.2986697428 0.6687431833 C -2.5516645061 2.7057645952 0.5605394014 C -3.2910916759 1.6027756838 0.3162052312 C -3.6634606403 0.4711859781 0.0375636367 C -3.6701246684 -0.8481891817 -0.4227993755 C -3.1863959696 -1.9111539992 -0.7588552240 C -2.2088264305 -2.7874519182 -1.0132644948 C -1.1112907614 -3.2695259821 -1.2020282382 C 0.2471885485 -3.4704801283 -1.2127355119 C 1.4396126249 -3.2504787731 -1.0915271945 C 2.5606709639 -2.5648448688 -0.7965921718 C 3.2982223764 -1.7045228311 -0.3874960604 C 3.6488987310 -0.5040911409 0.2057168834 C 3.6006951149 0.6428284130 0.5764729846 C 3.0897686464 1.8312512096 1.1317787812 C 2.2636271177 2.7174877207 1.3100099108 18 # ORCA AIMD Position Step 322, t=322.00 fs, E_Pot=-685.23840258 Hartree, Unit is Angstrom C 1.0421767627 3.2857629797 1.1663991148 C -0.1233709328 3.4474169252 0.8615042989 C -1.4942084706 3.3037442285 0.6659056980 C -2.5559095288 2.7031576748 0.5630511966 C -3.2971392563 1.6080396947 0.3198874369 C -3.6636885029 0.4638567601 0.0391291132 C -3.6682588649 -0.8462230751 -0.4252770953 C -3.1894596700 -1.9063116217 -0.7648377855 C -2.2185016657 -2.7826293448 -1.0156111677 C -1.1158420353 -3.2690988136 -1.2063005960 C 0.2472258681 -3.4637394658 -1.2151179598 C 1.4340063494 -3.2513355218 -1.0911660824 C 2.5657282230 -2.5672924611 -0.8017259155 C 3.3038635931 -1.6943343136 -0.3903398413 C 3.6567069988 -0.5073811573 0.2090531947 C 3.6062018561 0.6424614537 0.5776154912 C 3.0876654068 1.8233812555 1.1387826616 C 2.2653566045 2.7130417609 1.3102596590 18 # ORCA AIMD Position Step 323, t=323.00 fs, E_Pot=-685.23763980 Hartree, Unit is Angstrom C 1.0415166347 3.2766814825 1.1705972447 C -0.1233214045 3.4453290151 0.8648850790 C -1.4859662230 3.3085001010 0.6633045354 C -2.5591097379 2.7009386724 0.5655523682 C -3.3041101671 1.6116426563 0.3231332030 C -3.6636933001 0.4567864506 0.0403881747 C -3.6663780075 -0.8427032748 -0.4270271962 C -3.1929441839 -1.9010201740 -0.7706168294 C -2.2271553608 -2.7786878217 -1.0184385071 C -1.1199301006 -3.2687973406 -1.2104063206 C 0.2461979682 -3.4568704574 -1.2175360778 C 1.4285051719 -3.2521084842 -1.0908992909 C 2.5709278882 -2.5697231249 -0.8066928145 C 3.3095444256 -1.6836553982 -0.3927842330 C 3.6644469047 -0.5115089773 0.2115560833 C 3.6111811017 0.6437494365 0.5801486630 C 3.0856914732 1.8147910296 1.1449133133 C 2.2674647634 2.7078608749 1.3101256196 18 # ORCA AIMD Position Step 324, t=324.00 fs, E_Pot=-685.23649720 Hartree, Unit is Angstrom C 1.0408529728 3.2676529266 1.1747350174 C -0.1244094671 3.4434449230 0.8684855420 C -1.4777927904 3.3124785105 0.6608698440 C -2.5605416234 2.6995469199 0.5681069661 C -3.3120943697 1.6131250736 0.3258321073 C -3.6633665692 0.4506420857 0.0415124960 C -3.6646007776 -0.8375718806 -0.4280276028 C -3.1968077408 -1.8954756725 -0.7762520769 C -2.2343411837 -2.7758553995 -1.0218400101 C -1.1238245337 -3.2684516830 -1.2142861624 C 0.2435413805 -3.4499638874 -1.2200284878 C 1.4238318903 -3.2525458403 -1.0906331449 C 2.5764782465 -2.5717129666 -0.8112866596 C 3.3147349828 -1.6733301964 -0.3952038666 C 3.6721605913 -0.5159016157 0.2134270360 C 3.6156672049 0.6463039897 0.5839650725 C 3.0839501255 1.8054512804 1.1501534810 C 2.2697666551 2.7020574093 1.3096518263 18 # ORCA AIMD Position Step 325, t=325.00 fs, E_Pot=-685.23573887 Hartree, Unit is Angstrom C 1.0402337262 3.2586651945 1.1788001461 C -0.1263579884 3.4417616265 0.8723393492 C -1.4704798193 3.3153170831 0.6585473076 C -2.5597509465 2.6991973831 0.5707289993 C -3.3210280047 1.6123635010 0.3279545599 C -3.6626668862 0.4459324214 0.0426432251 C -3.6629981393 -0.8309263869 -0.4283103244 C -3.2009818109 -1.8898405166 -0.7817948197 C -2.2398240044 -2.7742311888 -1.0258670492 C -1.1277215743 -3.2679390293 -1.2179040375 C 0.2389399007 -3.4430798498 -1.2226167988 C 1.4205090013 -3.2524401032 -1.0902969358 C 2.5825031299 -2.5729321089 -0.8153489528 C 3.3189963274 -1.6640983271 -0.3979328734 C 3.6798916862 -0.5198600125 0.2149237725 C 3.6197309039 0.6495499056 0.5888793589 C 3.0825108851 1.7953876593 1.1545222974 C 2.2720569326 2.6957549446 1.3088789011 18 # ORCA AIMD Position Step 326, t=326.00 fs, E_Pot=-685.23574494 Hartree, Unit is Angstrom C 1.0396424312 3.2497149586 1.1827627303 C -0.1287928005 3.4402673969 0.8764999678 C -1.4646255072 3.3167715480 0.6563034558 C -2.5565904879 2.6998621247 0.5733797309 C -3.3306898539 1.6095740446 0.3295522889 C -3.6616169823 0.4429979589 0.0438857624 C -3.6615873955 -0.8230377113 -0.4279661926 C -3.2053772593 -1.8842263260 -0.7872747983 C -2.2435927929 -2.7737792963 -1.0305235115 C -1.1317283560 -3.2671925052 -1.2212472818 C 0.2324229394 -3.4362409560 -1.2252930499 C 1.4187606841 -3.2516482949 -1.0898567550 C 2.5890129788 -2.5731816773 -0.8187838197 C 3.3220270544 -1.6565103797 -0.4012168997 C 3.6876693858 -0.5226997278 0.2163027061 C 3.6234724005 0.6528215914 0.5946564217 C 3.0813928138 1.7847101741 1.1580744018 C 2.2741432767 2.6890643949 1.3078420770 18 # ORCA AIMD Position Step 327, t=327.00 fs, E_Pot=-685.23629525 Hartree, Unit is Angstrom C 1.0390022350 3.2408173721 1.1865772814 C -0.1312900775 3.4389437293 0.8810277648 C -1.4606021142 3.3167228812 0.6541291219 C -2.5512092380 2.7012992193 0.5759764610 C -3.3407262011 1.6052737690 0.3307489750 C -3.6602969234 0.4420028470 0.0453053520 C -3.6603359215 -0.8143393871 -0.4271420471 C -3.2098925921 -1.8786845846 -0.7926923087 C -2.2458459621 -2.7743405818 -1.0357674777 C -1.1358623868 -3.2662025004 -1.2243249424 C 0.2243951065 -3.4294347786 -1.2280143767 C 1.4184784089 -3.2501001618 -1.0893214083 C 2.5959001021 -2.5724078901 -0.8215625077 C 3.3236889324 -1.6508698210 -0.4051805523 C 3.6954957822 -0.5238770676 0.2177659665 C 3.6270131343 0.6554533945 0.6010393435 C 3.0805519898 1.7736293330 1.1608992801 C 2.2758778310 2.6820623808 1.3065713975 18 # ORCA AIMD Position Step 328, t=328.00 fs, E_Pot=-685.23675911 Hartree, Unit is Angstrom C 1.0381961825 3.2320040684 1.1901908084 C -0.1334348364 3.4377659983 0.8859774245 C -1.4585297572 3.3151800344 0.6520401044 C -2.5440179542 2.7031028115 0.5784066457 C -3.3506946758 1.6002170174 0.3317268186 C -3.6588341657 0.4429281604 0.0469242811 C -3.6591728902 -0.8053829149 -0.4260278140 C -3.2144222793 -1.8732118676 -0.7980210104 C -2.2469576307 -2.7756559451 -1.0415195855 C -1.1400640346 -3.2650108947 -1.2271661764 C 0.2155798505 -3.4226229538 -1.2307081153 C 1.4192636239 -3.2477902736 -1.0887385242 C 2.6029484639 -2.5706992330 -0.8237233464 C 3.3240166615 -1.6472027923 -0.4098119281 C 3.7033423321 -0.5230831332 0.2194221544 C 3.6304879387 0.6568575792 0.6077782382 C 3.0798803877 1.7624499499 1.1631190956 C 2.2771751240 2.6747785225 1.3050917990 18 # ORCA AIMD Position Step 329, t=329.00 fs, E_Pot=-685.23650335 Hartree, Unit is Angstrom C 1.0370978504 3.2233120748 1.1935548749 C -0.1348821312 3.4367059058 0.8913880370 C -1.4582605953 3.3122781170 0.6500765434 C -2.5356373648 2.7047612508 0.5805448001 C -3.3601208132 1.5953076471 0.3327076797 C -3.6573909589 0.4455758501 0.0487211659 C -3.6580071641 -0.7967624761 -0.4248329269 C -3.2188602146 -1.8677685619 -0.8032200969 C -2.2474259590 -2.7774005849 -1.0476777995 C -1.1442193136 -3.2636976998 -1.2298159722 C 0.2068915675 -3.4157519011 -1.2332857325 C 1.4205343554 -3.2447583619 -1.0881809546 C 2.6098579994 -2.5682707814 -0.8253659123 C 3.3232066975 -1.6452656328 -0.4149682550 C 3.7111545443 -0.5202914521 0.2212668672 C 3.6340360372 0.6565859432 0.6146588952 C 3.0792194082 1.7515414530 1.1648792909 C 2.2780101077 2.6671937447 1.3034236660 18 # ORCA AIMD Position Step 330, t=330.00 fs, E_Pot=-685.23529538 Hartree, Unit is Angstrom C 1.0356064595 3.2147726470 1.1966358680 C -0.1354109245 3.4357331343 0.8972743575 C -1.4593856915 3.3082662142 0.6483008914 C -2.5268340899 2.7057143217 0.5822687464 C -3.3685532622 1.5914969954 0.3339289233 C -3.6561473080 0.4495913460 0.0506326033 C -3.6567482691 -0.7890225729 -0.4237549940 C -3.2231020678 -1.8623060211 -0.8082486017 C -2.2478044885 -2.7792262609 -1.0541355924 C -1.1481840430 -3.2623636853 -1.2323291478 C 0.1992756118 -3.4087645788 -1.2356587564 C 1.4216561758 -3.2410667436 -1.0877309480 C 2.6162737933 -2.5654348468 -0.8266398131 C 3.3215871192 -1.6445921884 -0.4204003782 C 3.7188630975 -0.5157580560 0.2231812866 C 3.6377867381 0.6543789723 0.6215321772 C 3.0783893912 1.7412854421 1.1663329632 C 2.2784004614 2.6592537223 1.3015847131 18 # ORCA AIMD Position Step 331, t=331.00 fs, E_Pot=-685.23349025 Hartree, Unit is Angstrom C 1.0336749500 3.2064029044 1.1994213845 C -0.1349548427 3.4348198291 0.9036225821 C -1.4612851061 3.3034771289 0.6467949907 C -2.5184439414 2.7054056305 0.5834703474 C -3.3756056942 1.5896747425 0.3356164503 C -3.6552804802 0.4545240624 0.0525645423 C -3.6553255030 -0.7825795366 -0.4229510889 C -3.2270448612 -1.8567976783 -0.8130805354 C -2.2486243163 -2.7808056999 -1.0607972480 C -1.1518141979 -3.2611085776 -1.2347620960 C 0.1935621035 -3.4016115676 -1.2377518825 C 1.4220640455 -3.2367769636 -1.0874655484 C 2.6218194717 -2.5625580572 -0.8277208192 C 3.3195665283 -1.6445801831 -0.4257991764 C 3.7263981684 -0.5099864427 0.2249475816 C 3.6418446735 0.6502013527 0.6283370902 C 3.0772283522 1.7320148370 1.1676210692 C 2.2783785098 2.6508956261 1.2995916677 18 # ORCA AIMD Position Step 332, t=332.00 fs, E_Pot=-685.23191667 Hartree, Unit is Angstrom C 1.0313563120 3.1981983536 1.2019256706 C -0.1336155399 3.4339439015 0.9103871426 C -1.4632276807 3.2982834420 0.6456513656 C -2.5112751918 2.7033389286 0.5840644738 C -3.3809870922 1.5905645360 0.3379564518 C -3.6549445502 0.4599002862 0.0544083069 C -3.6537031681 -0.7776610651 -0.4225147234 C -3.2305810865 -1.8512715468 -0.8177145912 C -2.2503340122 -2.7818612191 -1.0675881454 C -1.1549683221 -3.2600160678 -1.2371647828 C 0.1903464557 -3.3942568269 -1.2395117238 C 1.4213486100 -3.2319329742 -1.0874428184 C 2.6261290174 -2.5600173538 -0.8287931461 C 3.3175776530 -1.6445857753 -0.4308362575 C 3.7337005919 -0.5036746464 0.2262669591 C 3.6462671150 0.6442688543 0.6351237126 C 3.0756395046 1.7239497344 1.1688428201 C 2.2779449821 2.6420811491 1.2974657413 18 # ORCA AIMD Position Step 333, t=333.00 fs, E_Pot=-685.23148048 Hartree, Unit is Angstrom C 1.0287985366 3.1901388468 1.2041847621 C -0.1316361960 3.4330934903 0.9174908738 C -1.4645044746 3.2930349656 0.6449642638 C -2.5059958282 2.6991470748 0.5839970163 C -3.3845291681 1.5945978524 0.3410610281 C -3.6552437662 0.4653455121 0.0560708621 C -3.6518885866 -0.7742964557 -0.4224684946 C -3.2335961869 -1.8458274401 -0.8221771062 C -2.2532288624 -2.7821983797 -1.0744590250 C -1.1575515242 -3.2591293118 -1.2395709515 C 0.1899233905 -3.3866911327 -1.2409106739 C 1.4193160548 -3.2265538055 -1.0876960383 C 2.6288953454 -2.5581292167 -0.8300119633 C 3.3160061148 -1.6440381929 -0.4352192036 C 3.7407263725 -0.4976480815 0.2267913228 C 3.6510581565 0.6370278322 0.6420406940 C 3.0736161697 1.7171715678 1.1700508976 C 2.2770516621 2.6328300133 1.2952349306 18 # ORCA AIMD Position Step 334, t=334.00 fs, E_Pot=-685.23263321 Hartree, Unit is Angstrom C 1.0262443368 3.1821985406 1.2062519154 C -0.1293673249 3.4322694116 0.9248228250 C -1.4645791416 3.2879955259 0.6448164428 C -2.5030074302 2.6926767756 0.5832545629 C -3.3862079285 1.6018150380 0.3449383432 C -3.6562145892 0.4706644900 0.0574975599 C -3.6499355515 -0.7723220830 -0.4227638555 C -3.2359685231 -1.8406435879 -0.8265171051 C -2.2574073042 -2.7817237026 -1.0813801711 C -1.1595269428 -3.2584389723 -1.2419904842 C 0.1922378491 -3.3789436656 -1.2419491461 C 1.4160237698 -3.2206352878 -1.0882275873 C 2.6299190794 -2.5570882523 -0.8314744464 C 3.3151276188 -1.6425379858 -0.4387314103 C 3.7474420877 -0.4927730677 0.2261625304 C 3.6561631819 0.6291052562 0.6493037125 C 3.0712602409 1.7116150547 1.1712459768 C 2.2755855815 2.6232467230 1.2929395298 18 # ORCA AIMD Position Step 335, t=335.00 fs, E_Pot=-685.23502274 Hartree, Unit is Angstrom C 1.0239960492 3.1743570098 1.2081885320 C -0.1272125129 3.4314822437 0.9322467864 C -1.4632140517 3.2832856780 0.6452643247 C -2.5023289831 2.6840681892 0.5818779436 C -3.3861660901 1.6118125365 0.3494767114 C -3.6578169810 0.4758765678 0.0586843609 C -3.6479384086 -0.7714079513 -0.4232894080 C -3.2375819379 -1.8359568361 -0.8307982786 C -2.2627491993 -2.7804550651 -1.0883382383 C -1.1609288781 -3.2578774903 -1.2444076742 C 0.1968606136 -3.3710895305 -1.2426591264 C 1.4117948266 -3.2141551022 -1.0890055726 C 2.6291587227 -2.5569097493 -0.8331940579 C 3.3150560113 -1.6399354309 -0.4412707822 C 3.7538223178 -0.4898282173 0.2240699990 C 3.6614811499 0.6211962658 0.6571424528 C 3.0687747788 1.7070811800 1.1723869066 C 2.2733800285 2.6135241786 1.2906321676 18 # ORCA AIMD Position Step 336, t=336.00 fs, E_Pot=-685.23762347 Hartree, Unit is Angstrom C 1.0223527376 3.1666021314 1.2100546125 C -0.1255584599 3.4307443665 0.9396262487 C -1.4605188215 3.2788562720 0.6463287788 C -2.5035513163 2.6737785381 0.5799665466 C -3.3847180411 1.6237877762 0.3544585819 C -3.6599451487 0.4811849783 0.0596741354 C -3.6460146413 -0.7711069831 -0.4238904371 C -3.2383473103 -1.8320141127 -0.8350897045 C -2.2689362616 -2.7785154552 -1.0953394715 C -1.1618609469 -3.2573250518 -1.2467883585 C 0.2030173248 -3.3632397964 -1.2431052185 C 1.4071925777 -3.2070733426 -1.0899660894 C 2.6267553496 -2.5574084441 -0.8350958959 C 3.3157203277 -1.6363594165 -0.4428708964 C 3.7598527067 -0.4893438574 0.2203183671 C 3.6668955873 0.6138937124 0.6657390902 C 3.0664301922 1.7032729618 1.1734091395 C 2.2702442467 2.6039086251 1.2883719173 18 # ORCA AIMD Position Step 337, t=337.00 fs, E_Pot=-685.23931355 Hartree, Unit is Angstrom C 1.0215364368 3.1589347896 1.2118976874 C -0.1247068652 3.4300585455 0.9468509809 C -1.4568877635 3.2745140218 0.6479964801 C -2.5059035249 2.6625282245 0.5776699187 C -3.3823247028 1.6366769535 0.3596005513 C -3.6624554762 0.4868850303 0.0605345033 C -3.6442796256 -0.7709270461 -0.4243963572 C -3.2382242934 -1.8290104557 -0.8394520711 C -2.2755142104 -2.7761066821 -1.1024111527 C -1.1624744279 -3.2566279065 -1.2490911499 C 0.2096875856 -3.3555240920 -1.2433794320 C 1.4029428488 -3.1993342967 -1.0910227391 C 2.6230098873 -2.5582311038 -0.8370340574 C 3.3168881162 -1.6321803552 -0.4436921718 C 3.7655321539 -0.4914726682 0.2148817884 C 3.6723094966 0.6075265923 0.6751717586 C 3.0645111631 1.6998542420 1.1742465533 C 2.2660072889 2.5946420715 1.2862152809 18 # ORCA AIMD Position Step 338, t=338.00 fs, E_Pot=-685.23953102 Hartree, Unit is Angstrom C 1.0216321791 3.1513796391 1.2137430176 C -0.1248274254 3.4294083840 0.9538520805 C -1.4528622026 3.2699902330 0.6502324728 C -2.5084030297 2.6511941609 0.5751704845 C -3.3795438772 1.6493260047 0.3645989634 C -3.6652012698 0.4932497948 0.0613282510 C -3.6428226102 -0.7704099998 -0.4246504344 C -3.2372357729 -1.8270337928 -0.8439185984 C -2.2819725921 -2.7734728059 -1.1095962914 C -1.1629330505 -3.2556232092 -1.2512775985 C 0.2157618129 -3.3480720460 -1.2435872131 C 1.3998076340 -3.1908780969 -1.0920826784 C 2.6183252983 -2.5589300686 -0.8388269568 C 3.3182254787 -1.6279232422 -0.4439817942 C 3.7708700596 -0.4959490956 0.2079238707 C 3.6776659053 0.6020806121 0.6853811896 C 3.0632631343 1.6965176817 1.1748471501 C 2.2605666514 2.5859043700 1.2842093108 18 # ORCA AIMD Position Step 339, t=339.00 fs, E_Pot=-685.23855940 Hartree, Unit is Angstrom C 1.0225578150 3.1439944386 1.2155895268 C -0.1259380824 3.4287549336 0.9606049747 C -1.4489854474 3.2650169519 0.6529930582 C -2.5100308800 2.6406879208 0.5726605246 C -3.3769690432 1.6606459016 0.3691720588 C -3.6680593050 0.5004388298 0.0620889351 C -3.6416872110 -0.7692001538 -0.4245355435 C -3.2354738380 -1.8260269712 -0.8484771060 C -2.2878198879 -2.7708617055 -1.1169438812 C -1.1633815424 -3.2541640228 -1.2533196370 C 0.2202326888 -3.3409945501 -1.2438289808 C 1.3984260785 -3.1816618661 -1.0930671706 C 2.6131408059 -2.5590475096 -0.8402897855 C 3.3193696280 -1.6241634475 -0.4440258101 C 3.7758841473 -0.5021576741 0.1997756058 C 3.6829521192 0.5972286964 0.6961734997 C 3.0628466050 1.6930421712 1.1751831961 C 2.2539300896 2.5777683682 1.2823861976 18 # ORCA AIMD Position Step 340, t=340.00 fs, E_Pot=-685.23730608 Hartree, Unit is Angstrom C 1.0240615342 3.1368772059 1.2174096178 C -0.1279225678 3.4280364612 0.9671219020 C -1.4456786122 3.2593911091 0.6562408223 C -2.5098996278 2.6318248528 0.5703170377 C -3.3751541568 1.6697492430 0.3730939542 C -3.6709487843 0.5084413137 0.0628055687 C -3.6408633302 -0.7670835806 -0.4239911262 C -3.2330939762 -1.8257797317 -0.8530624345 C -2.2926435605 -2.7684939772 -1.1244980871 C -1.1639147609 -3.2521366133 -1.2552029424 C 0.2223767422 -3.3343647920 -1.2441776313 C 1.3991515073 -3.1716867861 -1.0939331029 C 2.6078705546 -2.5581877382 -0.8412693505 C 3.3199983067 -1.6214266288 -0.4440958797 C 3.7805996237 -0.5092720266 0.1908792517 C 3.6881842567 0.5924466708 0.7072596517 C 3.0633188097 1.6893168744 1.1752493278 C 2.2462457414 2.5701772416 1.2807635632 18 # ORCA AIMD Position Step 341, t=341.00 fs, E_Pot=-685.23665711 Hartree, Unit is Angstrom C 1.0257538182 3.1301641083 1.2191554201 C -0.1305605267 3.4271749800 0.9734388732 C -1.4431706013 3.2530156421 0.6599509825 C -2.5074006785 2.6252019348 0.5682775658 C -3.3745259793 1.6760650661 0.3762215503 C -3.6738380651 0.5170611632 0.0634188855 C -3.6402885672 -0.7640072551 -0.4230202233 C -3.2302981134 -1.8259496343 -0.8575569788 C -2.2961534994 -2.7665351283 -1.1322874160 C -1.1645645228 -3.2494727807 -1.2569279528 C 0.2218884117 -3.3282054389 -1.2446634700 C 1.4019341643 -3.1610226930 -1.0946887557 C 2.6028636758 -2.5560664433 -0.8416617934 C 3.3198843689 -1.6201090620 -0.4444088752 C 3.7850462271 -0.5164206822 0.1817146700 C 3.6933876212 0.5871581370 0.7183104205 C 3.0646311336 1.6853415558 1.1750591742 C 2.2378049761 2.5629492595 1.2793444262 18 # ORCA AIMD Position Step 342, t=342.00 fs, E_Pot=-685.23686926 Hartree, Unit is Angstrom C 1.0271502745 3.1240234988 1.2207670789 C -0.1335639598 3.4260903455 0.9796017265 C -1.4414709082 3.2459215684 0.6641154817 C -2.5023085368 2.6211083007 0.5666214673 C -3.3753114773 1.6794070424 0.3785076859 C -3.6767441737 0.5259245911 0.0638229892 C -3.6398594176 -0.7600663621 -0.4216841182 C -3.2273196487 -1.8260957211 -0.8617991726 C -2.2981985197 -2.7650870964 -1.1403181877 C -1.1652956571 -3.2461562566 -1.2585089868 C 0.2189241684 -3.3224863104 -1.2452670593 C 1.4062836701 -3.1498285367 -1.0953997443 C 2.5983874440 -2.5525346518 -0.8414242529 C 3.3189326489 -1.6204202884 -0.4450953494 C 3.7892513153 -0.5228204900 0.1727386609 C 3.6985759363 0.5808533241 0.7290029005 C 3.0666470131 1.6812057648 1.1746368491 C 2.2290315115 2.5558009677 1.2781207026 18 # ORCA AIMD Position Step 343, t=343.00 fs, E_Pot=-685.23757678 Hartree, Unit is Angstrom C 1.0277467492 3.1186369590 1.2221830365 C -0.1366168254 3.4247047428 0.9856538235 C -1.4403680150 3.2382745819 0.6687449285 C -2.4948514140 2.6194650552 0.5653529057 C -3.3774811764 1.6800148512 0.3800110278 C -3.6797291701 0.5345170560 0.0638763043 C -3.6394436438 -0.7554881757 -0.4200961449 C -3.2243901826 -1.8257429019 -0.8656029305 C -2.2987901029 -2.7641670058 -1.1485680278 C -1.1660156295 -3.2422242750 -1.2599719114 C 0.2140550862 -3.3171324045 -1.2459303260 C 1.4113383321 -3.1383418721 -1.0961772730 C 2.5945967332 -2.5475934419 -0.8405773372 C 3.3172088714 -1.6223564653 -0.4461801951 C 3.7932385779 -0.5278696732 0.1643206299 C 3.7037440703 0.5731717879 0.7390640240 C 3.0691728548 1.6770538175 1.1740144053 C 2.2204231331 2.5483972548 1.2770801705 18 # ORCA AIMD Position Step 344, t=344.00 fs, E_Pot=-685.23801961 Hartree, Unit is Angstrom C 1.0270970750 3.1141651312 1.2233544851 C -0.1394151133 3.4229698184 0.9916343369 C -1.4394631055 3.2303587056 0.6738622819 C -2.4856758467 2.6198502752 0.5644115943 C -3.3807720899 1.6784974004 0.3808744846 C -3.6828893975 0.5422442238 0.0634220465 C -3.6389056104 -0.7505827052 -0.4184016708 C -3.2217092352 -1.8244411592 -0.8687883832 C -2.2980859238 -2.7637137669 -1.1569905085 C -1.1665981977 -3.2377568743 -1.2613527501 C 0.2081230165 -3.3120349228 -1.2465698667 C 1.4160319942 -3.1268546245 -1.0971597428 C 2.5915359031 -2.5413991314 -0.8392095178 C 3.3149349420 -1.6256755304 -0.4475780676 C 3.7970125327 -0.5312076101 0.1567284770 C 3.7088581446 0.5639373264 0.7482889380 C 3.0719869053 1.6730422830 1.1732206913 C 2.2125050516 2.5403858580 1.2762056772 18 # ORCA AIMD Position Step 345, t=345.00 fs, E_Pot=-685.23778872 Hartree, Unit is Angstrom C 1.0248993278 3.1107174185 1.2242556926 C -0.1417064349 3.4208681299 0.9975752820 C -1.4382220252 3.2225446100 0.6795037526 C -2.4757415481 2.6215902720 0.5636866834 C -3.3847586149 1.6757036006 0.3812971115 C -3.6863423670 0.5485127673 0.0623088429 C -3.6381220796 -0.7456990351 -0.4167634698 C -3.2194167384 -1.8218305120 -0.8712091931 C -2.2963664510 -2.7635889022 -1.1655197620 C -1.1669087893 -3.2328592879 -1.2626939160 C 0.2020677259 -3.3070736353 -1.2471001869 C 1.4192857975 -3.1156631141 -1.0984862781 C 2.5891188397 -2.5342469170 -0.8374663461 C 3.3124756962 -1.6299376003 -0.4491124307 C 3.8005642422 -0.5327200649 0.1501034468 C 3.7138632225 0.5531607224 0.7565644622 C 3.0748796034 1.6692992771 1.1722844504 C 2.2057383271 2.5314569949 1.2754768076 18 # ORCA AIMD Position Step 346, t=346.00 fs, E_Pot=-685.23707138 Hartree, Unit is Angstrom C 1.0210746771 3.1083198025 1.2248946724 C -0.1433235266 3.4184199874 1.0035000252 C -1.4360677038 3.2152369049 0.6857080566 C -2.4661537894 2.6238999824 0.5630387065 C -3.3889553543 1.6725406891 0.3814937818 C -3.6902052891 0.5528207117 0.0604135439 C -3.6370005418 -0.7411683992 -0.4153341197 C -3.2175750886 -1.8176888861 -0.8727725910 C -2.2939966876 -2.7635916831 -1.1740788595 C -1.1668235589 -3.2276481333 -1.2640412937 C 0.1967703580 -3.3021372526 -1.2474485215 C 1.4201808235 -3.1050254514 -1.1002740607 C 2.5871319674 -2.5265415884 -0.8355426447 C 3.3102930188 -1.6345562406 -0.4505393017 C 3.8038803473 -0.5325272664 0.1444671662 C 3.7186902287 0.5410307932 0.7638753576 C 3.0776871895 1.6658912144 1.1712232699 C 2.2004394930 2.5213945383 1.2748706203 18 # ORCA AIMD Position Step 347, t=347.00 fs, E_Pot=-685.23659096 Hartree, Unit is Angstrom C 1.0158223943 3.1069036089 1.2253165935 C -0.1442095808 3.4156852578 1.0094144634 C -1.4325108938 3.2088030478 0.6925139238 C -2.4579632051 2.6260332618 0.5623272654 C -3.3929163266 1.6697889566 0.3816418561 C -3.6945672412 0.5548517115 0.0576691424 C -3.6354920846 -0.7372579396 -0.4142390956 C -3.2161596850 -1.8119626341 -0.8734538508 C -2.2913833037 -2.7634812022 -1.1825825329 C -1.1662467545 -3.2222382695 -1.2654407453 C 0.1929286020 -3.2971413256 -1.2475660097 C 1.4180899287 -3.0951251773 -1.1026005568 C 2.5852513716 -2.5187535884 -0.8336589999 C 3.3088920980 -1.6388952666 -0.4515923003 C 3.8069465049 -0.5309420556 0.1397286268 C 3.7232564456 0.5279089097 0.7703060739 C 3.0803224489 1.6627931594 1.1700469360 C 2.1967250020 2.5101194664 1.2743669303 18 # ORCA AIMD Position Step 348, t=348.00 fs, E_Pot=-685.23686546 Hartree, Unit is Angstrom C 1.0096446199 3.1062866013 1.2256035048 C -0.1444357831 3.4127718127 1.0153089879 C -1.4272990420 3.2034989524 0.6999348720 C -2.4519741712 2.6274038787 0.5614392022 C -3.3963095392 1.6679681068 0.3818422004 C -3.6994612259 0.5545479339 0.0540863114 C -3.6336038853 -0.7341306273 -0.4135563518 C -3.2150580305 -1.8047862511 -0.8733122559 C -2.2889318647 -2.7629994624 -1.1909354564 C -1.1651022138 -3.2167326473 -1.2669281830 C 0.1909531895 -3.2920408423 -1.2474402521 C 1.4127628900 -3.0860511310 -1.1054833940 C 2.5830782205 -2.5113755247 -0.8320448430 C 3.3087464191 -1.6423460980 -0.4520202611 C 3.8097667081 -0.5284345673 0.1357078119 C 3.7274640710 0.5143210571 0.7760364554 C 3.0827968584 1.6598776330 1.1687450915 C 2.1944851250 2.4977169160 1.2739523737 18 # ORCA AIMD Position Step 349, t=349.00 fs, E_Pot=-685.23776378 Hartree, Unit is Angstrom C 1.0033034971 3.1061916112 1.2258671620 C -0.1441833004 3.4098266607 1.0211564277 C -1.4205522179 3.1993934637 0.7079185085 C -2.4485821854 2.6277038949 0.5603189436 C -3.3989556132 1.6672457115 0.3821085989 C -3.7048468104 0.5521606059 0.0497723550 C -3.6314048752 -0.7318241482 -0.4133082814 C -3.2140820256 -1.7964861103 -0.8724829677 C -2.2869901005 -2.7619035480 -1.1990388854 C -1.1633680902 -3.2112098828 -1.2685305781 C 0.1909058779 -3.2868456625 -1.2470996032 C 1.4043777489 -3.0777917942 -1.1088743722 C 2.5802315634 -2.5048232708 -0.8308970724 C 3.3102058292 -1.6444542774 -0.4516435914 C 3.8123623060 -0.5255719375 0.1321588041 C 3.7312108611 0.5009200974 0.7813294995 C 3.0852117529 1.6569266928 1.1672940607 C 2.1934090826 2.4844289369 1.2736197577 18 # ORCA AIMD Position Step 350, t=350.00 fs, E_Pot=-685.23850316 Hartree, Unit is Angstrom C 0.9977234422 3.1062822279 1.2262363677 C -0.1436958288 3.4070225025 1.0269219308 C -1.4128080414 3.1963461150 0.7163439050 C -2.4477224656 2.6269230342 0.5589828704 C -3.4008322237 1.6674456014 0.3823617697 C -3.7106132328 0.5482267770 0.0449221002 C -3.6290216161 -0.7302427353 -0.4134563396 C -3.2129833280 -1.7875557263 -0.8711714013 C -2.2858002753 -2.7599895698 -1.2067976923 C -1.1610863998 -3.2057148931 -1.2702667104 C 0.1924525784 -3.2816260692 -1.2466132816 C 1.3935505685 -3.0702338011 -1.1126628498 C 2.5764357961 -2.4993470016 -0.8303382900 C 3.3134165821 -1.6450231231 -0.4504047195 C 3.8147751160 -0.5229408932 0.1288082892 C 3.7343984887 0.4884203181 0.7864967795 C 3.0877471521 1.6536511892 1.1656663866 C 2.1930390455 2.4706213687 1.2733683875 18 # ORCA AIMD Position Step 351, t=351.00 fs, E_Pot=-685.23818984 Hartree, Unit is Angstrom C 0.9938399358 3.1062129114 1.2268379986 C -0.1432026007 3.4045341740 1.0325813221 C -1.4049432675 3.1940441017 0.7250328728 C -2.4489354884 2.6252947043 0.5575133281 C -3.4020449640 1.6681349106 0.3824532703 C -3.7166037102 0.5434797875 0.0397904862 C -3.6266278654 -0.7291751597 -0.4139102680 C -3.2114766768 -1.7786033535 -0.8696386826 C -2.2854714453 -2.7571169332 -1.2141309612 C -1.1583744394 -3.2002498329 -1.2721439121 C 0.1948755183 -3.2765099700 -1.2460879560 C 1.3812867355 -3.0631665524 -1.1166873754 C 2.5715942664 -2.4949623978 -0.8303886387 C 3.3182692270 -1.6441723209 -0.4483921182 C 3.8170713147 -0.5210511933 0.1254076335 C 3.7369499707 0.4774841917 0.7918449765 C 3.0906218664 1.6497398314 1.1638369688 C 2.1928576075 2.4567144322 1.2732039402 18 # ORCA AIMD Position Step 352, t=352.00 fs, E_Pot=-685.23657373 Hartree, Unit is Angstrom C 0.9924347513 3.1056797964 1.2277744458 C -0.1428352326 3.4025079864 1.0381379739 C -1.3979955147 3.1920856191 0.7337801665 C -2.4515313791 2.6231938885 0.5560381641 C -3.4027771559 1.6687562472 0.3822023964 C -3.7226492916 0.5387176918 0.0346474990 C -3.6244229294 -0.7283337853 -0.4145427613 C -3.2092731370 -1.7702731035 -0.8681703588 C -2.2859688400 -2.7532164190 -1.2209817489 C -1.1554313399 -3.1947714231 -1.2741623640 C 0.1971622500 -3.2716696529 -1.2456580520 C 1.3688616389 -3.0563104428 -1.1207576831 C 2.5658101731 -2.4914538444 -0.8309640247 C 3.3244102015 -1.6423170792 -0.4458319939 C 3.8193376582 -0.5202371245 0.1217928723 C 3.7388281718 0.4686051177 0.7976133646 C 3.0940369994 1.6449226113 1.1617922013 C 2.1923860126 2.4430985645 1.2731341485 18 # ORCA AIMD Position Step 353, t=353.00 fs, E_Pot=-685.23441089 Hartree, Unit is Angstrom C 0.9940027112 3.1044670092 1.2291069928 C -0.1425671148 3.4010319204 1.0436277441 C -1.3929529630 3.1900732999 0.7423917147 C -2.4547840480 2.6210188345 0.5546984595 C -3.4032322492 1.6687648575 0.3814338353 C -3.7286004119 0.5346742747 0.0297397959 C -3.6226025742 -0.7274148025 -0.4152209940 C -3.2061178277 -1.7631561622 -0.8670354456 C -2.2871340944 -2.7482874118 -1.2273186957 C -1.1525311533 -3.1891994806 -1.2763197372 C 0.1981780019 -3.2673001856 -1.2454670304 C 1.3576342538 -3.0493554730 -1.1246824896 C 2.5593526810 -2.4884354390 -0.8319039607 C 3.3313167830 -1.6400823452 -0.4430457235 C 3.8216757832 -0.5205929512 0.1179272562 C 3.7400403513 0.4620229691 0.8039191551 C 3.0981143999 1.6390300816 1.1595424032 C 2.1912732596 2.4300635217 1.2731657268 18 # ORCA AIMD Position Step 354, t=354.00 fs, E_Pot=-685.23301501 Hartree, Unit is Angstrom C 0.9986772622 3.1024671092 1.2308455981 C -0.1422050645 3.4001167756 1.0491145333 C -1.3905781644 3.1876903000 0.7507178450 C -2.4580895005 2.6190975364 0.5536213300 C -3.4035833976 1.6677386829 0.3800090739 C -3.7343446913 0.5319240535 0.0252599223 C -3.6213297949 -0.7261714616 -0.4158369594 C -3.2018274074 -1.7577020758 -0.8664482969 C -2.2887246059 -2.7423882517 -1.2331321329 C -1.1500056654 -3.1834341198 -1.2786134243 C 0.1969090116 -3.2635835271 -1.2456435251 C 1.3488094852 -3.0420205130 -1.1282985813 C 2.5525894530 -2.4854492197 -0.8330138396 C 3.3383961221 -1.6381716493 -0.4403897364 C 3.8241893554 -0.5219631144 0.1139237401 C 3.7406453092 0.4576887675 0.8107279058 C 3.1028503439 1.6320437908 1.1571237928 C 2.1893559780 2.4177579637 1.2732969886 18 # ORCA AIMD Position Step 355, t=355.00 fs, E_Pot=-685.23336299 Hartree, Unit is Angstrom C 1.0062200934 3.0996893261 1.2329485770 C -0.1414379748 3.3996922349 1.0546683667 C -1.3912838195 3.1847492756 0.7586689175 C -2.4610615942 2.6176284952 0.5529002834 C -3.4039346744 1.6654536457 0.3778479477 C -3.7398113571 0.5308249179 0.0213340307 C -3.6207092026 -0.7244815334 -0.4163374017 C -3.1963299586 -1.7541469144 -0.8665337247 C -2.2904613881 -2.7356293544 -1.2384254332 C -1.1482178037 -3.1773813568 -1.2810408402 C 0.1927397071 -3.2606452165 -1.2462747782 C 1.3431825346 -3.0341207746 -1.1314961376 C 2.5459189913 -2.4820609386 -0.8341047162 C 3.3450830001 -1.6372395403 -0.4381958082 C 3.8269681038 -0.5239960019 0.1100234848 C 3.7407489227 0.4552921375 0.8178514960 C 3.1080907156 1.6241203377 1.1546057091 C 2.1866831019 2.4061891542 1.2735174510 18 # ORCA AIMD Position Step 356, t=356.00 fs, E_Pot=-685.23532410 Hartree, Unit is Angstrom C 1.0160592192 3.0962522405 1.2353290967 C -0.1399279699 3.3996150113 1.0603393560 C -1.3950583967 3.1812183638 0.7662214505 C -2.4635717235 2.6166558914 0.5525847461 C -3.4043007434 1.6619275327 0.3749442911 C -3.7449697438 0.5314809141 0.0180129108 C -3.6207673963 -0.7223858668 -0.4167391228 C -3.1897007023 -1.7524644566 -0.8673013642 C -2.2920732382 -2.7281674299 -1.2432096312 C -1.1475223772 -3.1709808919 -1.2835999174 C 0.1856715862 -3.2585176313 -1.2473862665 C 1.3409379282 -3.0256281226 -1.1342362081 C 2.5397123596 -2.4779365342 -0.8350226633 C 3.3509233612 -1.6377739093 -0.4367180333 C 3.8300690967 -0.5262443523 0.1065441863 C 3.7405005409 0.4543251707 0.8249749882 C 3.1135376312 1.6155859345 1.1520910516 C 2.1835051406 2.3952524438 1.2738101907 18 # ORCA AIMD Position Step 357, t=357.00 fs, E_Pot=-685.23764693 Hartree, Unit is Angstrom C 1.0273836998 3.0923599626 1.2378723606 C -0.1374069341 3.3996862506 1.0661446437 C -1.4014536245 3.1772193902 0.7734268063 C -2.4657451218 2.6160700092 0.5526725049 C -3.4046052710 1.6574266641 0.3713705401 C -3.7498343168 0.5337270300 0.0152659226 C -3.6214484022 -0.7200839665 -0.4171297460 C -3.1821678804 -1.7523548088 -0.8686424361 C -2.2933431310 -2.7201909938 -1.2475080546 C -1.1482095361 -3.1642206458 -1.2862897330 C 0.1763661820 -3.2571208266 -1.2489383905 C 1.3415959170 -3.0166809801 -1.1365553857 C 2.5342592963 -2.4728848017 -0.8356722458 C 3.3556450342 -1.6400100176 -0.4360876804 C 3.8335059703 -0.5282856308 0.1038003877 C 3.7400815829 0.4541650060 0.8317213279 C 3.1187973402 1.6068907821 1.1497072640 C 2.1802228962 2.3847625979 1.2741534838 18 # ORCA AIMD Position Step 358, t=358.00 fs, E_Pot=-685.23884359 Hartree, Unit is Angstrom C 1.0392802060 3.0882637889 1.2404574791 C -0.1337385961 3.3996790935 1.0720714062 C -1.4096662861 3.1729961316 0.7804112404 C -2.4679103305 2.6156417385 0.5531157101 C -3.4047005650 1.6524205341 0.3672636740 C -3.7544694910 0.5371545516 0.0129810203 C -3.6226290887 -0.7178819334 -0.4176473078 C -3.1740848852 -1.7532899041 -0.8703513280 C -2.2941394975 -2.7118936823 -1.2513646523 C -1.1504488153 -3.1571377128 -1.2891163842 C 0.1659629067 -3.2562799605 -1.2508441417 C 1.3441630136 -3.0075407341 -1.1385535248 C 2.5297268211 -2.4668666698 -0.8360253454 C 3.3591988108 -1.6438951138 -0.4362933741 C 3.8372471390 -0.5298243545 0.1020337288 C 3.7396909954 0.4541637301 0.8377223317 C 3.1234543137 1.5985274309 1.1475894959 C 2.1773073364 2.3744878238 1.2745272399 18 # ORCA AIMD Position Step 359, t=359.00 fs, E_Pot=-685.23818331 Hartree, Unit is Angstrom C 1.0508632089 3.0842231155 1.2429761755 C -0.1289238726 3.3993673894 1.0780879678 C -1.4187039282 3.1688572943 0.7873528163 C -2.4705002623 2.6150851229 0.5538385219 C -3.4044029495 1.6474958595 0.3627977282 C -3.7589819914 0.5411906812 0.0109873530 C -3.6241494929 -0.7161270747 -0.4184519256 C -3.1658868392 -1.7546001880 -0.8721641024 C -2.2944246217 -2.7034567344 -1.2548474114 C -1.1542540099 -3.1498150101 -1.2920941013 C 0.1557886408 -3.2557677321 -1.2529981310 C 1.3474024266 -2.9985228583 -1.1403643217 C 2.5261432554 -2.4599786606 -0.8361206291 C 3.3617432816 -1.6491239324 -0.4371938428 C 3.8412310990 -0.5307385445 0.1013757211 C 3.7395294913 0.4537247682 0.8426722641 C 3.1271386718 1.5909569969 1.1458644134 C 2.1752136020 2.3641956063 1.2749182964 18 # ORCA AIMD Position Step 360, t=360.00 fs, E_Pot=-685.23606541 Hartree, Unit is Angstrom C 1.0613781541 3.0804679089 1.2453462644 C -0.1230915381 3.3985491741 1.0841501617 C -1.4275498620 3.1651178836 0.7944506778 C -2.4739364343 2.6141336068 0.5547609284 C -3.4035373629 1.6432465308 0.3581519437 C -3.7635035820 0.5451887711 0.0090818268 C -3.6258502816 -0.7151230559 -0.4196896591 C -3.1580351488 -1.7555870842 -0.8738069489 C -2.2942481436 -2.6950330610 -1.2580394567 C -1.1594615293 -3.1423760149 -1.2952476944 C 0.1470626652 -3.2553528271 -1.2553010898 C 1.3500998387 -2.9899361399 -1.1421283913 C 2.5234101610 -2.4524215047 -0.8360500048 C 3.3636106821 -1.6552011115 -0.4385521499 C 3.8453733564 -0.5310818550 0.1018489037 C 3.7397747697 0.4523766843 0.8463537371 C 3.1295912648 1.5845254886 1.1446353632 C 2.1743032341 2.3537055125 1.2753242335 18 # ORCA AIMD Position Step 361, t=361.00 fs, E_Pot=-685.23364317 Hartree, Unit is Angstrom C 1.0702504296 3.0771746185 1.2475174305 C -0.1164437518 3.3970616445 1.0902105760 C -1.4353407585 3.1620326727 0.8018873056 C -2.4785026209 2.6126232779 0.5558284756 C -3.4019881824 1.6401486353 0.3534745385 C -3.7681634811 0.5485527182 0.0070671362 C -3.6275979925 -0.7150898642 -0.4214691456 C -3.1509844443 -1.7555994897 -0.8750310834 C -2.2937229504 -2.6867478428 -1.2610319341 C -1.1657347090 -3.1349813733 -1.2986133295 C 0.1407328030 -3.2548262379 -1.2576711009 C 1.3512290740 -2.9820421767 -1.1439752482 C 2.5213264809 -2.4444620995 -0.8359403719 C 3.3652349689 -1.6615464538 -0.4400893003 C 3.8495877887 -0.5310347247 0.1033963608 C 3.7405700510 0.4498027056 0.8486387941 C 3.1306984270 1.5794213707 1.1439784355 C 2.1747889326 2.3429332497 1.2757516221 18 # ORCA AIMD Position Step 362, t=362.00 fs, E_Pot=-685.23200602 Hartree, Unit is Angstrom C 1.0771433707 3.0744405046 1.2494696597 C -0.1092645631 3.3947877727 1.0962188499 C -1.4414864960 3.1597456009 0.8097913852 C -2.4842252906 2.6105585650 0.5570417696 C -3.3997432284 1.6384680542 0.3488517825 C -3.7730584397 0.5508265301 0.0047902969 C -3.6293099211 -0.7161195378 -0.4238469449 C -3.1451325369 -1.7541185090 -0.8756415357 C -2.2930186632 -2.6786891652 -1.2639157878 C -1.1725753321 -3.1278236048 -1.3022283894 C 0.1373592236 -3.2540231354 -1.2600589588 C 1.3500783499 -2.9750231974 -1.1459975159 C 2.5196207806 -2.4363994885 -0.8359423458 C 3.3670751865 -1.6675812178 -0.4415208969 C 3.8538068672 -0.5308775890 0.1058828438 C 3.7420040659 0.4458850010 0.8495121131 C 3.1305217718 1.5756391121 1.1439255491 C 2.1766822086 2.3319315243 1.2762218415 18 # ORCA AIMD Position Step 363, t=363.00 fs, E_Pot=-685.23151804 Hartree, Unit is Angstrom C 1.0819538804 3.0722716519 1.2512117007 C -0.1018949183 3.3916636767 1.1021156967 C -1.4457136516 3.1582685119 0.8182165167 C -2.4908403775 2.6081329100 0.5584651488 C -3.3969167029 1.6381958287 0.3442958941 C -3.7782243218 0.5517793125 0.0021673570 C -3.6309710740 -0.7181522803 -0.4268074226 C -3.1407855793 -1.7508260331 -0.8755300256 C -2.2923458345 -2.6709084711 -1.2667624611 C -1.1793612787 -3.1211249608 -1.3061325162 C 0.1370968140 -3.2528308612 -1.2624423769 C 1.3463039560 -2.9689727989 -1.1482451719 C 2.5179867558 -2.4285329590 -0.8362032667 C 3.3695491889 -1.6728047969 -0.4426068450 C 3.8579819083 -0.5309530346 0.1091246503 C 3.7441058011 0.4407191337 0.8490544091 C 3.1293182675 1.5729577184 1.1444675876 C 2.1797606525 2.3209329414 1.2767696298 18 # ORCA AIMD Position Step 364, t=364.00 fs, E_Pot=-685.23167639 Hartree, Unit is Angstrom C 1.0848188806 3.0705843285 1.2527750834 C -0.0947573037 3.3876818915 1.1078306435 C -1.4480455223 3.1574901584 0.8271320098 C -2.4977984487 2.6057248881 0.5602291975 C -3.3937633168 1.6390264846 0.3397386725 C -3.7836205491 0.5514191326 -0.0008053285 C -3.6326481491 -0.7209421253 -0.4302517273 C -3.1381137948 -1.7456615037 -0.8746920331 C -2.2919259175 -2.6634269739 -1.2696208903 C -1.1854122596 -3.1151147353 -1.3103530502 C 0.1396698555 -3.2512037356 -1.2648343127 C 1.3399770557 -2.9638832242 -1.1507103612 C 2.5161378514 -2.4211224928 -0.8368507418 C 3.3729592976 -1.6768580100 -0.4431766871 C 3.8620937038 -0.5316463099 0.1128848657 C 3.7468370513 0.4346173274 0.8474558468 C 3.1275331121 1.5709554381 1.1455465651 C 2.1835775659 2.3103444385 1.2774440335 18 # ORCA AIMD Position Step 365, t=365.00 fs, E_Pot=-685.23158227 Hartree, Unit is Angstrom C 1.0860919239 3.0692119497 1.2542111700 C -0.0883375204 3.3828905701 1.1132883124 C -1.4487369443 3.1572080332 0.8364422666 C -2.5043695790 2.6038263420 0.5625093079 C -3.3906374077 1.6404251370 0.3350485578 C -3.7891411735 0.5499713159 -0.0040619818 C -3.6345002417 -0.7240520194 -0.4339947963 C -3.1371138721 -1.7388581997 -0.8732442273 C -2.2919510064 -2.6562367323 -1.2725131093 C -1.1900957834 -3.1099942221 -1.3149050879 C 0.1443886933 -3.2491734540 -1.2672836773 C 1.3316060658 -2.9596322147 -1.1533272030 C 2.5138567595 -2.4143423376 -0.8379670933 C 3.3774376585 -1.6795761881 -0.4431590216 C 3.8661542452 -0.5333584145 0.1168917453 C 3.7501055997 0.4280681409 0.8449979765 C 3.1257499227 1.5690612363 1.1470660364 C 2.1875160117 2.3006978370 1.2783039977 18 # ORCA AIMD Position Step 366, t=366.00 fs, E_Pot=-685.23068945 Hartree, Unit is Angstrom C 1.0862751430 3.0679350869 1.2555844037 C -0.0831453432 3.3773781965 1.1184209502 C -1.4481710909 3.1571785386 0.8460225916 C -2.5097918359 2.6029417274 0.5654949786 C -3.3879231324 1.6417531763 0.3300602451 C -3.7946447701 0.5478061799 -0.0074941117 C -3.6367772168 -0.7268829341 -0.4377807777 C -3.1376029061 -1.7309224973 -0.8714169003 C -2.2925288585 -2.6493153737 -1.2754401094 C -1.1929423523 -3.1058951538 -1.3197932099 C 0.1502152577 -3.2468537400 -1.2698763287 C 1.3220963048 -2.9559839361 -1.1559804570 C 2.5110383893 -2.4082449505 -0.8395744008 C 3.3829215581 -1.6810124781 -0.4425925851 C 3.8702090414 -0.5364644982 0.1208726311 C 3.7537914758 0.4216477024 0.8420133713 C 3.1245888732 1.5666574057 1.1489111023 C 2.1909071084 2.2925484337 1.2794106532 18 # ORCA AIMD Position Step 367, t=367.00 fs, E_Pot=-685.22929609 Hartree, Unit is Angstrom C 1.0859156024 3.0665238526 1.2569623711 C -0.0796571739 3.3712515259 1.1231793408 C -1.4467534050 3.1571677400 0.8557525967 C -2.5134191598 2.6034839725 0.5693561477 C -3.3859519060 1.6424186580 0.3246131521 C -3.7999887788 0.5453501957 -0.0109801656 C -3.6397969808 -0.7287438609 -0.4413142542 C -3.1392558644 -1.7225545840 -0.8695221419 C -2.2936337852 -2.6426521869 -1.2783915296 C -1.1937306282 -3.1028525009 -1.3250139107 C 0.1558904113 -3.2444300237 -1.2727291542 C 1.3126358029 -2.9526160385 -1.1585231293 C 2.5077093269 -2.4027554687 -0.8416321344 C 3.3891671275 -1.6814205276 -0.4416170942 C 3.8743324220 -0.5412588908 0.1245999692 C 3.7577777880 0.4159080944 0.8388262737 C 3.1245717436 1.5632116097 1.1509762537 C 2.1931831300 2.2863540699 1.2808140987 18 # ORCA AIMD Position Step 368, t=368.00 fs, E_Pot=-685.22842090 Hartree, Unit is Angstrom C 1.0854926218 3.0647819027 1.2584039267 C -0.0782490288 3.3646148107 1.1275388607 C -1.4448318751 3.1569893981 0.8655338878 C -2.5148328396 2.6056877367 0.5742091435 C -3.3849294131 1.6420099935 0.3185928053 C -3.8050558626 0.5430126717 -0.0144072584 C -3.6438984130 -0.7289622221 -0.4443062265 C -3.1416768825 -1.7145259305 -0.8679012776 C -2.2950856527 -2.6362754092 -1.2813540271 C -1.1925205598 -3.1007987419 -1.3305550285 C 0.1601209554 -3.2421303017 -1.2759748637 C 1.3045132246 -2.9491717846 -1.1607985835 C 2.5040180082 -2.3977006550 -0.8440474240 C 3.3957939079 -1.6812046334 -0.4404487868 C 3.8786164408 -0.5478952004 0.1279367572 C 3.7619753176 0.4112745961 0.8356920685 C 3.1259911485 1.5584026340 1.1531913086 C 2.1940226763 2.2823680188 1.2825389758 18 # ORCA AIMD Position Step 369, t=369.00 fs, E_Pot=-685.22909281 Hartree, Unit is Angstrom C 1.0853216552 3.0625837185 1.2599486208 C -0.0791272881 3.3575596920 1.1314998264 C -1.4426540725 3.1565264064 0.8752889529 C -2.5139088631 2.6095531406 0.5800857067 C -3.3848884515 1.6403887904 0.3119689845 C -3.8097662902 0.5411411103 -0.0176797309 C -3.6493687256 -0.7270274799 -0.4465316681 C -3.1444853296 -1.7075357448 -0.8668606987 C -2.2965674257 -2.6302685070 -1.2843136756 C -1.1896382125 -3.0995798371 -1.3363904237 C 0.1618238925 -3.2401769237 -1.2797332787 C 1.2988776043 -2.9453335213 -1.1626672998 C 2.5002035265 -2.3928607932 -0.8466928480 C 3.4023431618 -1.6808519943 -0.4393472162 C 3.8831540698 -0.5563304187 0.1308669625 C 3.7663335056 0.4079732704 0.8327554286 C 3.1288262936 1.5522052404 1.1555339347 C 2.1934405038 2.2805763620 1.2845719969 18 # ORCA AIMD Position Step 370, t=370.00 fs, E_Pot=-685.23148372 Hartree, Unit is Angstrom C 1.0854940792 3.0598964343 1.2616088792 C -0.0822649625 3.3501651461 1.1350866930 C -1.4403547364 3.1557401916 0.8849504691 C -2.5108448713 2.6148246733 0.5869074297 C -3.3856717630 1.6377307264 0.3048237661 C -3.8140834632 0.5399989355 -0.0207203241 C -3.6563567996 -0.7227451639 -0.4478889412 C -3.1473984553 -1.7020685948 -0.8666069062 C -2.2976825014 -2.6247635409 -1.2872544388 C -1.1856256939 -3.0989831365 -1.3424730734 C 0.1604024968 -3.2387250975 -1.2840742176 C 1.2964641754 -2.9409059933 -1.1640382734 C 2.4965512689 -2.3880270050 -0.8494271416 C 3.4083452304 -1.6808565888 -0.4385759776 C 3.8880201684 -0.5662938620 0.1335011438 C 3.7708383418 0.4059982089 0.8300332937 C 3.1327365347 1.5449056788 1.1580267180 C 2.1917926353 2.2806940055 1.2868584324 18 # ORCA AIMD Position Step 371, t=371.00 fs, E_Pot=-685.23457169 Hartree, Unit is Angstrom C 1.0858675004 3.0567802930 1.2633698614 C -0.0873706776 3.3424933498 1.1383533981 C -1.4379637899 3.1546687720 0.8944674350 C -2.5061367532 2.6210238085 0.5944881854 C -3.3869549342 1.6344999970 0.2973456304 C -3.8180227978 0.5397540496 -0.0234739961 C -3.6648151912 -0.7163431646 -0.4484455950 C -3.1502924759 -1.6982790670 -0.8671982410 C -2.2980435891 -2.6199020615 -1.2901587313 C -1.1811539489 -3.0987725487 -1.3487423874 C 0.1559550467 -3.2378070156 -1.2889934055 C 1.2973725889 -2.9358742086 -1.1648976231 C 2.4933350779 -2.3830437598 -0.8521230903 C 3.4134030257 -1.6816397287 -0.4383571009 C 3.8932646572 -0.5773190635 0.1360543359 C 3.7755061927 0.4051210733 0.8274261977 C 3.1371459431 1.5370305020 1.1607230387 C 2.1896925888 2.2822197610 1.2893144574 18 # ORCA AIMD Position Step 372, t=372.00 fs, E_Pot=-685.23678626 Hartree, Unit is Angstrom C 1.0861281209 3.0533512436 1.2652003300 C -0.0939330923 3.3345794372 1.1413814992 C -1.4354201153 3.1534119375 0.9038243036 C -2.5004936780 2.6275329486 0.6025662128 C -3.3883033205 1.6313718306 0.2897968931 C -3.8216553232 0.5404779170 -0.0259149935 C -3.6745152487 -0.7084458006 -0.4484328929 C -3.1532043193 -1.6959901004 -0.8685507764 C -2.2973705499 -2.6157765455 -1.2930028949 C -1.1769121781 -3.0987270402 -1.3551454772 C 0.1492659321 -3.2373216864 -1.2944137119 C 1.3010583514 -2.9303976463 -1.1653178752 C 2.4907545822 -2.3778342386 -0.8546929330 C 3.4172719757 -1.6834788712 -0.4388344208 C 3.8989111459 -0.5888538146 0.1387969577 C 3.7803766272 0.4049671031 0.8247561218 C 3.1413938972 1.5291986303 1.1636901130 C 2.1878457728 2.2845618794 1.2918478319 18 # ORCA AIMD Position Step 373, t=373.00 fs, E_Pot=-685.23711767 Hartree, Unit is Angstrom C 1.0858770324 3.0497456828 1.2670631195 C -0.1012958103 3.3264366392 1.1442770234 C -1.4326297199 3.1521005628 0.9130375913 C -2.4947119699 2.6337060286 0.6108525056 C -3.3892502800 1.6291016411 0.2824635113 C -3.8250935533 0.5421748300 -0.0280398402 C -3.6851042980 -0.6999488615 -0.4481992492 C -3.1562939835 -1.6947770029 -0.8704781875 C -2.2955499630 -2.6123949395 -1.2957566410 C -1.1735013151 -3.0986739336 -1.3616482131 C 0.1415909952 -3.2370707532 -1.3002098240 C 1.3065127986 -2.9247585693 -1.1654392854 C 2.4889021401 -2.3724085108 -0.8571065243 C 3.4198959080 -1.6864720320 -0.4400488567 C 3.9049622535 -0.6003660945 0.1419969175 C 3.7854964086 0.4051045295 0.8218166522 C 3.1448759986 1.5219875370 1.1669892109 C 2.1869086999 2.2871504414 1.2943775447 18 # ORCA AIMD Position Step 374, t=374.00 fs, E_Pot=-685.23574044 Hartree, Unit is Angstrom C 1.0847385663 3.0460770806 1.2689260160 C -0.1087469763 3.3180692318 1.1471585596 C -1.4295357624 3.1508598183 0.9221385823 C -2.4895484299 2.6389590574 0.6190716267 C -3.3893644939 1.6284075383 0.2756163584 C -3.8284650860 0.5448200739 -0.0298570121 C -3.6961878324 -0.6918379520 -0.4481357585 C -3.1597679441 -1.6941197372 -0.8727593530 C -2.2926594065 -2.6096644397 -1.2983759986 C -1.1713625974 -3.0985079847 -1.3682392326 C 0.1343494714 -3.2368185824 -1.3062379673 C 1.3125421412 -2.9192869462 -1.1654384466 C 2.4877546289 -2.3668590081 -0.8593917662 C 3.4214047625 -1.6905374136 -0.4419383180 C 3.9113993325 -0.6114263330 0.1458726489 C 3.7909007267 0.4051399644 0.8184198599 C 3.1471408322 1.5158328266 1.1706603394 C 2.1873750224 2.2895341077 1.2968434973 18 # ORCA AIMD Position Step 375, t=375.00 fs, E_Pot=-685.23387978 Hartree, Unit is Angstrom C 1.0824885626 3.0423924477 1.2707745216 C -0.1156131103 3.3094978362 1.1501442143 C -1.4261906346 3.1497759623 0.9311521251 C -2.4856493989 2.6428145373 0.6269827948 C -3.3882746364 1.6298964761 0.2694929591 C -3.8318929205 0.5483793171 -0.0313835415 C -3.7073967650 -0.6850113378 -0.4486038568 C -3.1637799982 -1.6935699930 -0.8752128283 C -2.2889877386 -2.6073659965 -1.3007817996 C -1.1707024033 -3.0981977711 -1.3749281795 C 0.1288092399 -3.2363434677 -1.3123635081 C 1.3180393311 -2.9142833187 -1.1654904759 C 2.4871555054 -2.3613659020 -0.8616361188 C 3.4221010470 -1.6954165074 -0.4443424324 C 3.9181790735 -0.6217706470 0.1505555771 C 3.7965808669 0.4048126203 0.8144373948 C 3.1479593280 1.5109530438 1.1747077016 C 2.1895010676 2.2914392344 1.2992075460 18 # ORCA AIMD Position Step 376, t=376.00 fs, E_Pot=-685.23284362 Hartree, Unit is Angstrom C 1.0789768609 3.0387024603 1.2725980742 C -0.1212428579 3.3007320218 1.1533487525 C -1.4228272746 3.1488627279 0.9400604379 C -2.4833397361 2.6450347561 0.6344504499 C -3.3858177628 1.6338513496 0.2642222231 C -3.8354259100 0.5529041064 -0.0326122899 C -3.7184224400 -0.6801950755 -0.4499034834 C -3.1685025043 -1.6926992053 -0.8776620229 C -2.2848724534 -2.6052902833 -1.3029208909 C -1.1715847077 -3.0977711915 -1.3817317624 C 0.1260381768 -3.2354599546 -1.3184719797 C 1.3220170448 -2.9100279306 -1.1657693340 C 2.4869566739 -2.3560964977 -0.8639321118 C 3.4223291858 -1.7008269699 -0.4470757749 C 3.9252583087 -0.6311905340 0.1561335899 C 3.8025373962 0.4039026807 0.8097835031 C 3.1472405074 1.5074419386 1.1791088002 C 2.1933524462 2.2927443568 1.3014549906 18 # ORCA AIMD Position Step 377, t=377.00 fs, E_Pot=-685.23347759 Hartree, Unit is Angstrom C 1.0742982248 3.0349390645 1.2744090349 C -0.1251436630 3.2918251015 1.1568610997 C -1.4198465788 3.1480631991 0.9488015427 C -2.4827150897 2.6455526638 0.6414041371 C -3.3819620722 1.6403007136 0.2598662554 C -3.8390542062 0.5584582120 -0.0335398999 C -3.7290396064 -0.6778100319 -0.4522120091 C -3.1739945683 -1.6912744978 -0.8800169659 C -2.2807642116 -2.6031645801 -1.3047119368 C -1.1738136047 -3.0973143341 -1.3886682707 C 0.1266370176 -3.2340439987 -1.3244808034 C 1.3238163913 -2.9067097302 -1.1664095333 C 2.4869438054 -2.3512569403 -0.8663906253 C 3.4224948897 -1.7064125174 -0.4499149711 C 3.9325684363 -0.6396145349 0.1626084738 C 3.8087067146 0.4023664590 0.8044550987 C 3.1451116046 1.5051765088 1.1837953691 C 2.1987580481 2.2935050097 1.3035843542 18 # ORCA AIMD Position Step 378, t=378.00 fs, E_Pot=-685.23566360 Hartree, Unit is Angstrom C 1.0687617412 3.0309821769 1.2762352355 C -0.1270259506 3.2828677798 1.1607343734 C -1.4177670609 3.1472614140 0.9572670626 C -2.4836037958 2.6444974740 0.6478498966 C -3.3768552184 1.6489623430 0.2564005814 C -3.8426909631 0.5651136957 -0.0341650700 C -3.7391088063 -0.6779383653 -0.4555707229 C -3.1802253085 -1.6892315271 -0.8822547965 C -2.2771306909 -2.6007236860 -1.3060721987 C -1.1769947677 -3.0969495528 -1.3957432162 C 0.1307214792 -3.2320391110 -1.3303413789 C 1.3231203860 -2.9044268772 -1.1674990578 C 2.4869067221 -2.3470435066 -0.8691097528 C 3.4229813607 -1.7118267644 -0.4526424151 C 3.9400247590 -0.6470516139 0.1699112322 C 3.8149784441 0.4002951452 0.7985296132 C 3.1418732055 1.5038704824 1.1886556772 C 2.2053527902 2.2939192995 1.3056066674 18 # ORCA AIMD Position Step 379, t=379.00 fs, E_Pot=-685.23842213 Hartree, Unit is Angstrom C 1.0628724984 3.0266768123 1.2781173962 C -0.1268688892 3.2739784648 1.1649810416 C -1.4171156671 3.1463123445 0.9653279089 C -2.4856108351 2.6421761602 0.6538671639 C -3.3708192354 1.6592683192 0.2537126339 C -3.8461865441 0.5729162499 -0.0344985682 C -3.7485821256 -0.6803099954 -0.4598843129 C -3.1870833874 -1.6866644863 -0.8844119571 C -2.2743770365 -2.5977503137 -1.3069346356 C -1.1806161549 -3.0968065012 -1.4029443144 C 0.1378989585 -3.2294662962 -1.3360508101 C 1.3200156637 -2.9031615988 -1.1690629415 C 2.4866755623 -2.3436090969 -0.8721573223 C 3.4240773164 -1.7167950247 -0.4550792778 C 3.9475428575 -0.6535869950 0.1779061987 C 3.8212117955 0.3978915504 0.7921606497 C 3.1379610638 1.5031186769 1.1935463511 C 2.2126254064 2.2942930824 1.3075446440 18 # ORCA AIMD Position Step 380, t=380.00 fs, E_Pot=-685.24040746 Hartree, Unit is Angstrom C 1.0572843857 3.0218485447 1.2801079364 C -0.1249607835 3.2652871551 1.1695732430 C -1.4182937905 3.1450830843 0.9728741778 C -2.4882128195 2.6390156315 0.6595926158 C -3.3643068004 1.6704624119 0.2516197133 C -3.8493613486 0.5818462554 -0.0345771249 C -3.7575146058 -0.6843368794 -0.4649367720 C -3.1943849845 -1.6838112268 -0.8865818054 C -2.2727815035 -2.5941014690 -1.3072554869 C -1.1841463843 -3.0969892727 -1.4102481613 C 0.1472911999 -3.2264329496 -1.3416643901 C 1.3150189573 -2.9027670610 -1.1710561235 C 2.4861483471 -2.3410376701 -0.8755587843 C 3.4259416510 -1.7211438014 -0.4571065982 C 3.9550486593 -0.6593876102 0.1864065973 C 3.8272522735 0.3954503636 0.7855575512 C 3.1338932080 1.5024402639 1.1983089584 C 2.2199947385 2.2949913822 1.3094334263 18 # ORCA AIMD Position Step 381, t=381.00 fs, E_Pot=-685.24063613 Hartree, Unit is Angstrom C 1.0527196946 3.0163219380 1.2822673562 C -0.1218845455 3.2569202637 1.1744476582 C -1.4214645996 3.1434856347 0.9798513977 C -2.4908688547 2.6354901232 0.6651897589 C -3.3578339431 1.6817278076 0.2499028159 C -3.8520404751 0.5917953286 -0.0344738774 C -3.7660581138 -0.6891987174 -0.4704197121 C -3.2018980115 -1.6810162411 -0.8889061519 C -2.2724524682 -2.5897292367 -1.3070204652 C -1.1871316045 -3.0975475420 -1.4176263664 C 0.1576213031 -3.2231339568 -1.3472981914 C 1.3090373826 -2.9029781254 -1.1733693284 C 2.4853064187 -2.3393390514 -0.8792952046 C 3.4286036589 -1.7248038094 -0.4586694697 C 3.9624833548 -0.6646897787 0.1952006602 C 3.8329435469 0.3933283256 0.7789618050 C 3.1302003843 1.5013394506 1.2027891686 C 2.2269034819 2.2963752284 1.3113104833 18 # ORCA AIMD Position Step 382, t=382.00 fs, E_Pot=-685.23905361 Hartree, Unit is Angstrom C 1.0498587200 3.0099500010 1.2846531569 C -0.1183975411 3.2489832050 1.1795254068 C -1.4265182767 3.1415016960 0.9862716920 C -2.4931187879 2.6320553289 0.6708226353 C -3.3519210303 1.6922934228 0.2483294191 C -3.8540845480 0.6025572125 -0.0342906147 C -3.7744230537 -0.6939706653 -0.4759919510 C -3.2093782099 -1.6786644816 -0.8915402157 C -2.2733030065 -2.5846849582 -1.3062518399 C -1.1892959888 -3.0984567130 -1.4250407175 C 0.1673782125 -3.2198328477 -1.3531229169 C 1.3032563721 -2.9034462675 -1.1758404131 C 2.4842300721 -2.3384433543 -0.8833041636 C 3.4319630602 -1.7278080492 -0.4597717183 C 3.9698056518 -0.6697651714 0.2040685808 C 3.8381473013 0.3918807857 0.7726162605 C 3.1273375072 1.4993981540 1.2068524153 C 2.2329148103 2.2987249296 1.3132159342 18 # ORCA AIMD Position Step 383, t=383.00 fs, E_Pot=-685.23665192 Hartree, Unit is Angstrom C 1.0492136717 3.0026398217 1.2873114026 C -0.1152739482 3.2415481875 1.1847295323 C -1.4330804541 3.1391903395 0.9922169130 C -2.4946637013 2.6290832304 0.6766237921 C -3.3470272827 1.7015326898 0.2466925016 C -3.8554119334 0.6138347493 -0.0341580876 C -3.7828302047 -0.6977600042 -0.4813279377 C -3.2166147616 -1.6771020758 -0.8946235271 C -2.2750669232 -2.5791177479 -1.3050060112 C -1.1905760525 -3.0996112188 -1.4324456435 C 0.1750459696 -3.2168193792 -1.3593343351 C 1.2989280785 -2.9038019927 -1.1782914399 C 2.4830973035 -2.3382147962 -0.8874820837 C 3.4358217747 -1.7302654478 -0.4604640268 C 3.9769859787 -0.6748771033 0.2128113088 C 3.8427577056 0.3914115829 0.7667349251 C 3.1256028540 1.4963510132 1.2103979098 C 2.2377983960 2.3021663151 1.3151787743 18 # ORCA AIMD Position Step 384, t=384.00 fs, E_Pot=-685.23483560 Hartree, Unit is Angstrom C 1.0510051188 2.9943844901 1.2902686706 C -0.1131316945 3.2346413290 1.1900012120 C -1.4405590959 3.1366862712 0.9978305655 C -2.4954202333 2.6268100325 0.6826661212 C -3.3434981017 1.7090336418 0.2448378997 C -3.8560093101 0.6252403927 -0.0342286219 C -3.7914547819 -0.6998297759 -0.4861660575 C -3.2234766861 -1.6765508215 -0.8982428546 C -2.2773416577 -2.5732557036 -1.3033717033 C -1.1911118014 -3.1008390443 -1.4397859777 C 0.1793886038 -3.2143422470 -1.3661093416 C 1.2970841102 -2.9037475712 -1.1805722623 C 2.4821667580 -2.3384680981 -0.8916965883 C 3.4399364795 -1.7323157729 -0.4608236569 C 3.9839977134 -0.6802333415 0.2212780265 C 3.8467045176 0.3921142614 0.7614677411 C 3.1250914808 1.4921314518 1.2133681067 C 2.2415829313 2.3066310339 1.3172083728 18 # ORCA AIMD Position Step 385, t=385.00 fs, E_Pot=-685.23437329 Hartree, Unit is Angstrom C 1.0550758644 2.9852837867 1.2935242841 C -0.1123018795 3.2282413382 1.1953069910 C -1.4482061356 3.1341912449 1.0033017206 C -2.4955358830 2.6253109507 0.6889379891 C -3.3415292482 1.7146373039 0.2426930972 C -3.8559354603 0.6362950659 -0.0346764919 C -3.8003684956 -0.6996922654 -0.4903393679 C -3.2299482341 -1.6770355379 -0.9024050749 C -2.2796611768 -2.5673751430 -1.3014563613 C -1.1911962908 -3.1019274983 -1.4469995527 C 0.1797325126 -3.2125349118 -1.3735492824 C 1.2982511281 -2.9031325811 -1.1826152792 C 2.4817550088 -2.3390008984 -0.8957937836 C 3.4440527216 -1.7341054280 -0.4609348324 C 3.9908041783 -0.6859394314 0.2293714139 C 3.8499629923 0.3940386781 0.7568933179 C 3.1256960176 1.4868849010 1.2157481023 C 2.2445497161 2.3118363916 1.3192901447 18 # ORCA AIMD Position Step 386, t=386.00 fs, E_Pot=-685.23482952 Hartree, Unit is Angstrom C 1.0608828370 2.9755550294 1.2970466720 C -0.1127778203 3.2222788170 1.2006389489 C -1.4551976922 3.1319488869 1.0088355744 C -2.4953654608 2.6245031144 0.6953419685 C -3.3411442646 1.7184471982 0.2402765951 C -3.8553233682 0.6464340166 -0.0356896587 C -3.8095083470 -0.6971600652 -0.4937922001 C -3.2361338848 -1.6783604381 -0.9070179601 C -2.2815758545 -2.5617631260 -1.2993787414 C -1.1912068812 -3.1026556524 -1.4540160412 C 0.1761450117 -3.2113720085 -1.3816399631 C 1.3022653005 -2.9020097117 -1.1844659104 C 2.4821858808 -2.3396146755 -0.8996220079 C 3.4479646321 -1.7357397102 -0.4608571379 C 3.9973443750 -0.6919762722 0.2370460628 C 3.8525452358 0.3970620615 0.7530060086 C 3.1271503760 1.4809324650 1.2175632452 C 2.2471873015 2.3173339645 1.3213917827 18 # ORCA AIMD Position Step 387, t=387.00 fs, E_Pot=-685.23507187 Hartree, Unit is Angstrom C 1.0675844805 2.9655032320 1.3007835644 C -0.1142531513 3.2166466703 1.2060121698 C -1.4607455772 3.1302051922 1.0146282260 C -2.4953909152 2.6241837505 0.7017173352 C -3.3422025024 1.7208022947 0.2376933278 C -3.8543682895 0.6550492984 -0.0374569603 C -3.8186856253 -0.6923450932 -0.4965833561 C -3.2422373671 -1.6801340908 -0.9119028556 C -2.2827347259 -2.5566634382 -1.2972504479 C -1.1915309829 -3.1028305133 -1.4607684878 C 0.1694045423 -3.2106744116 -1.3902495342 C 1.3083124746 -2.9006172548 -1.1862814005 C 2.4837386520 -2.3401454186 -0.9030521119 C 3.4515461939 -1.7372621825 -0.4606143461 C 4.0035374808 -0.6982105696 0.2443058124 C 3.8545043476 0.4009013282 0.7497224332 C 3.1291050422 1.4746992639 1.2188671204 C 2.2500929820 2.3225878811 1.3234718192 18 # ORCA AIMD Position Step 388, t=388.00 fs, E_Pot=-685.23440124 Hartree, Unit is Angstrom C 1.0742099029 2.9554623785 1.3046774652 C -0.1162283147 3.2112151618 1.2114603997 C -1.4642277809 3.1291540035 1.0208401716 C -2.4960943307 2.6241054070 0.7078868291 C -3.3444466011 1.7221994579 0.2351096860 C -3.8532998866 0.6615635583 -0.0401546999 C -3.8276244136 -0.6856019679 -0.4988637654 C -3.2485205568 -1.6818446361 -0.9168340335 C -2.2829499602 -2.5522295502 -1.2951558066 C -1.1924992494 -3.1023135843 -1.4672092943 C 0.1607604466 -3.2101680335 -1.3991689005 C 1.3151773967 -2.8993000186 -1.1882960894 C 2.4865991896 -2.3404908841 -0.9060003782 C 3.4547725454 -1.7386493856 -0.4601853867 C 4.0092932595 -0.7044307423 0.2511939077 C 3.8559280343 0.4051608644 0.7469049236 C 3.1312097004 1.4686243311 1.2197297493 C 2.2538586732 2.3270775169 1.3254892519 18 # ORCA AIMD Position Step 389, t=389.00 fs, E_Pot=-685.23310408 Hartree, Unit is Angstrom C 1.0798451934 2.9457339527 1.3086809184 C -0.1181386297 3.2058544407 1.2170290712 C -1.4653006943 3.1288877304 1.0275672965 C -2.4978187827 2.6240627384 0.7137105659 C -3.3475763855 1.7231756447 0.2327131077 C -3.8523415401 0.6655154377 -0.0439256842 C -3.8360159802 -0.6774409697 -0.5008447953 C -3.2552425360 -1.6829576172 -0.9215824551 C -2.2822308713 -2.5484961268 -1.2931380070 C -1.1943336826 -3.1010339053 -1.4733183948 C 0.1516162724 -3.2095579238 -1.4081656847 C 1.3215680570 -2.8984096199 -1.1907651661 C 2.4908209691 -2.3406297910 -0.9084413766 C 3.4577155000 -1.7398172114 -0.4595071742 C 4.0145237922 -0.7103885120 0.2577781816 C 3.8569293815 0.4093892358 0.7443850718 C 3.1331852552 1.4630819183 1.2202232917 C 2.2589570117 2.3303875737 1.3274133603 18 # ORCA AIMD Position Step 390, t=390.00 fs, E_Pot=-685.23204173 Hartree, Unit is Angstrom C 1.0837892863 2.9365411477 1.3127625207 C -0.1194591352 3.2004523053 1.2227660266 C -1.4639630923 3.1293660432 1.0348183591 C -2.5006657532 2.6239607943 0.7191249825 C -3.3513252316 1.7241812788 0.2306686990 C -3.8516678876 0.6666458751 -0.0488530294 C -3.8435641387 -0.6684440380 -0.5027649233 C -3.2626021374 -1.6830068399 -0.9259510664 C -2.2807822653 -2.5453729808 -1.2911952679 C -1.1971196968 -3.0989902823 -1.4791006809 C 0.1432626356 -3.2085856870 -1.4170294294 C 1.3263832300 -2.8982249217 -1.1939106813 C 2.4963073710 -2.3406261841 -0.9104077939 C 3.4605182544 -1.7406435094 -0.4584884958 C 4.0191514815 -0.7158318086 0.2641333367 C 3.8576309194 0.4131343924 0.7419935179 C 3.1348627229 1.4583362928 1.2204118606 C 2.2656556385 2.3322715238 1.3292269258 18 # ORCA AIMD Position Step 391, t=391.00 fs, E_Pot=-685.23191220 Hartree, Unit is Angstrom C 1.0856520333 2.9280046704 1.3169075790 C -0.1197756236 3.1949325813 1.2287112584 C -1.4605587007 3.1304152232 1.0425070067 C -2.5044567408 2.6238429980 0.7241537673 C -3.3555174599 1.7254779123 0.2290887596 C -3.8513690294 0.6649744320 -0.0549356002 C -3.8500129531 -0.6592105257 -0.5048612014 C -3.2706990172 -1.6816536102 -0.9297956262 C -2.2789747502 -2.5426637598 -1.2892859527 C -1.2007958105 -3.0962444473 -1.4845782042 C 0.1367176397 -3.2070587909 -1.4255915324 C 1.3288638216 -2.8989088805 -1.1978867443 C 2.5028183381 -2.3406185303 -0.9119800682 C 3.4633506042 -1.7410009383 -0.4570319086 C 4.0231124751 -0.7205230439 0.2703268635 C 3.8581532803 0.4159853992 0.7395834914 C 3.1361989108 1.4545231627 1.2203408801 C 2.2739626152 2.3326775169 1.3309281053 18 # ORCA AIMD Position Step 392, t=392.00 fs, E_Pot=-685.23276000 Hartree, Unit is Angstrom C 1.0853920815 2.9201407653 1.3211143431 C -0.1188274880 3.1892643697 1.2348874498 C -1.4557135929 3.1317571848 1.0504620257 C -2.5087663567 2.6238758734 0.7288978309 C -3.3600947812 1.7270815882 0.2280100679 C -3.8514324611 0.6608507408 -0.0620638526 C -3.8551687248 -0.6503242697 -0.5073522983 C -3.2795164012 -1.6787221095 -0.9330334969 C -2.2772824012 -2.5401026850 -1.2873412857 C -1.2051665077 -3.0929064848 -1.4897798762 C 0.1326465991 -3.2048601883 -1.4337299695 C 1.3286439121 -2.9004966881 -1.2027639286 C 2.5100093592 -2.3407898033 -0.9132643810 C 3.4663565816 -1.7408002278 -0.4550656630 C 4.0263642824 -0.7242526416 0.2764098472 C 3.8586052300 0.4176114703 0.7370505106 C 3.1372715279 1.4516470367 1.2200351400 C 2.2836149634 2.3317479950 1.3325282427 18 # ORCA AIMD Position Step 393, t=393.00 fs, E_Pot=-685.23406834 Hartree, Unit is Angstrom C 1.0833114321 2.9128698905 1.3253920477 C -0.1165412506 3.1834645533 1.2412976634 C -1.4502189383 3.1330618875 1.0584596547 C -2.5130325717 2.6242844665 0.7334986761 C -3.3650922257 1.7287921864 0.2274020022 C -3.8517527491 0.6549374211 -0.0700216759 C -3.8589153061 -0.6423232259 -0.5104255612 C -3.2889220243 -1.6742145898 -0.9356483785 C -2.2762228283 -2.5373910099 -1.2852800103 C -1.2099274701 -3.0891162481 -1.4947343078 C 0.1313187631 -3.2019483310 -1.4413758174 C 1.3257741865 -2.9028948792 -1.2085208994 C 2.5174708370 -2.3413398952 -0.9143773215 C 3.4696153376 -1.7400123537 -0.4525580823 C 4.0288925595 -0.7268704696 0.2824044845 C 3.8590743439 0.4177923687 0.7343448202 C 3.1382718908 1.4495884686 1.2194944295 C 2.2941074744 2.3297980647 1.3340545212 18 # ORCA AIMD Position Step 394, t=394.00 fs, E_Pot=-685.23512474 Hartree, Unit is Angstrom C 1.0799913917 2.9060372238 1.3297599310 C -0.1130381344 3.1775896677 1.2479282211 C -1.4448934776 3.1340039222 1.0662668040 C -2.5166731653 2.6252915566 0.7381060939 C -3.3706036197 1.7302642304 0.2271820494 C -3.8521627703 0.6481330003 -0.0785083416 C -3.8612291700 -0.6356649390 -0.5142301325 C -3.2986956328 -1.6682999522 -0.9376880013 C -2.2762627409 -2.5342503975 -1.2830278732 C -1.2147284675 -3.0850110595 -1.4994642307 C 0.1325991367 -3.1983520694 -1.4485211288 C 1.3206779542 -2.9059072311 -1.2150564455 C 2.5248083881 -2.3424431696 -0.9154197790 C 3.4731132681 -1.7386968571 -0.4495366828 C 4.0307188503 -0.7283044614 0.2883057898 C 3.8596183735 0.4164517582 0.7314800384 C 3.1394712274 1.4481259815 1.2186963850 C 2.3047851287 2.3272573524 1.3355477471 18 # ORCA AIMD Position Step 395, t=395.00 fs, E_Pot=-685.23537959 Hartree, Unit is Angstrom C 1.0761992048 2.8994400371 1.3342470513 C -0.1086330806 3.1717283394 1.2547535079 C -1.4404460194 3.1343092570 1.0736827315 C -2.5192096010 2.6270508937 0.7428377642 C -3.3767221347 1.7311185117 0.2272521426 C -3.8524749038 0.6414359870 -0.0871842199 C -3.8621915440 -0.6306623856 -0.5188580488 C -3.3085451067 -1.6613115513 -0.9392665542 C -2.2777444010 -2.5304646636 -1.2805336214 C -1.2192487990 -3.0806925381 -1.5039806418 C 0.1359661715 -3.1941639097 -1.4552232546 C 1.3141138278 -2.9092563240 -1.2222012950 C 2.5316985459 -2.3442202634 -0.9164586614 C 3.4767362042 -1.7369965240 -0.4460853948 C 4.0318977178 -0.7286060246 0.2940672950 C 3.8602605810 0.4136807247 0.7285374373 C 3.1411843937 1.4469753739 1.2176006765 C 2.3149496557 2.3245990441 1.3370587296 18 # ORCA AIMD Position Step 396, t=396.00 fs, E_Pot=-685.23463823 Hartree, Unit is Angstrom C 1.0727701353 2.8928594884 1.3388896927 C -0.1037858243 3.1659882566 1.2617405616 C -1.4373863258 3.1337818696 1.0805659297 C -2.5203436258 2.6296113753 0.7477536674 C -3.3834932645 1.7310409338 0.2275323349 C -3.8525219317 0.6358039814 -0.0957185636 C -3.8619845946 -0.6274403775 -0.5243307065 C -3.3181310230 -1.6537254110 -0.9405594667 C -2.2808242338 -2.5259167480 -1.2777827471 C -1.2232711854 -3.0761964859 -1.5082758743 C 0.1405847585 -3.1895287642 -1.4615973249 C 1.3070850784 -2.9126190421 -1.2297410507 C 2.5379268572 -2.3467221429 -0.9175153692 C 3.4802843747 -1.7351264705 -0.4423408650 C 4.0325122387 -0.7279638630 0.2996025608 C 3.8609911807 0.4097436448 0.7256605094 C 3.1437066980 1.4458525232 1.2161622186 C 2.3239740117 2.3222551827 1.3386373399 18 # ORCA AIMD Position Step 397, t=397.00 fs, E_Pot=-685.23311020 Hartree, Unit is Angstrom C 1.0704905101 2.8860936800 1.3437261919 C -0.0990349199 3.1604791627 1.2688550039 C -1.4359692318 3.1323167161 1.0868470972 C -2.5200076197 2.6328922510 0.7528377449 C -3.3908735149 1.7298713870 0.2279937358 C -3.8521870425 0.6320095818 -0.1038390642 C -3.8608838721 -0.6258841476 -0.5305849160 C -3.3270798694 -1.6461411808 -0.9417940770 C -2.2854588868 -2.5206011931 -1.2748043710 C -1.2267175884 -3.0714811100 -1.5123179854 C 0.1454110962 -3.1846239821 -1.4678028603 C 1.3007411387 -2.9156560961 -1.2374354391 C 2.5433848390 -2.3499373494 -0.9185719760 C 3.4835051740 -1.7333405606 -0.4384655553 C 4.0326641398 -0.7267127865 0.3047739022 C 3.8617692419 0.4050597779 0.7230481503 C 3.1472593105 1.4445397461 1.2143407569 C 2.3313914286 2.3205417442 1.3403250978 18 # ORCA AIMD Position Step 398, t=398.00 fs, E_Pot=-685.23134232 Hartree, Unit is Angstrom C 1.0699787674 2.8789892171 1.3487911145 C -0.0948997670 3.1552942350 1.2760676987 C -1.4361865076 3.1298985908 1.0925301624 C -2.5183698579 2.6366887564 0.7579970353 C -3.3987168200 1.7276467633 0.2286745051 C -3.8514224811 0.6305408187 -0.1113667495 C -3.8592346466 -0.6256294194 -0.5374717455 C -3.3350078239 -1.6392391453 -0.9432321170 C -2.2914159709 -2.5146229488 -1.2716732321 C -1.2296627760 -3.0664287087 -1.5160487567 C 0.1493531013 -3.1796301995 -1.4740173998 C 1.2962274903 -2.9180519865 -1.2450477524 C 2.5480570353 -2.3538049263 -0.9195813879 C 3.4861258053 -1.7319030434 -0.4346266951 C 4.0324643955 -0.7253060408 0.3094001436 C 3.8625361974 0.4001528453 0.7209328687 C 3.1519372414 1.4429496461 1.2121156207 C 2.3369603829 2.3196002448 1.3421461106 18 # ORCA AIMD Position Step 399, t=399.00 fs, E_Pot=-685.23000527 Hartree, Unit is Angstrom C 1.0715794959 2.8714675392 1.3541092577 C -0.0917635263 3.1504895533 1.2833592466 C -1.4377871248 3.1265952833 1.0976872702 C -2.5158219768 2.6406877908 0.7630655581 C -3.4067748963 1.7246129851 0.2296854808 C -3.8502548109 0.6315530380 -0.1182342771 C -3.8574206506 -0.6260967852 -0.5447687640 C -3.3415507720 -1.6337206613 -0.9451449450 C -2.2983157830 -2.5081797411 -1.2685024094 C -1.2323110640 -3.0608672719 -1.5193908565 C 0.1514824501 -3.1746909447 -1.4803933175 C 1.2944893090 -2.9195618596 -1.2523843540 C 2.5519920397 -2.3582333246 -0.9204794202 C 3.4878909721 -1.7310583899 -0.4309798869 C 4.0320201356 -0.7242670785 0.3132777960 C 3.8632329233 0.3955865441 0.7195498072 C 3.1576779489 1.4411606421 1.2094997907 C 2.3406880490 2.3193741419 1.3440980933 18 # ORCA AIMD Position Step 400, t=400.00 fs, E_Pot=-685.22957218 Hartree, Unit is Angstrom C 1.0752926210 2.8635489785 1.3596878318 C -0.0897940618 3.1460698179 1.2907195458 C -1.4403155708 3.1225466758 1.1024453186 C -2.5129356578 2.6444984972 0.7678196999 C -3.4147108020 1.7212147679 0.2312038118 C -3.8487853226 0.6348615832 -0.1244862273 C -3.8558161626 -0.6265893455 -0.5522136657 C -3.3464086465 -1.6302148014 -0.9477734144 C -2.3056863695 -2.5015374054 -1.2654332653 C -1.2349418914 -3.0546049796 -1.5222564000 C 0.1512421680 -3.1698756559 -1.4870140521 C 1.2960669543 -2.9200535660 -1.2593295596 C 2.5552723915 -2.3631182427 -0.9212003202 C 3.4885933510 -1.7310068145 -0.4276531372 C 4.0314222386 -0.7241053237 0.3162094781 C 3.8638177379 0.3918700197 0.7191002469 C 3.1642667303 1.4394130276 1.2065456407 C 2.3428121730 2.3196254985 1.3461513618 18 # ORCA AIMD Position Step 401, t=401.00 fs, E_Pot=-685.23007610 Hartree, Unit is Angstrom C 1.0807625086 2.8553591957 1.3655126716 C -0.0889124261 3.1419858014 1.2981434526 C -1.4431792459 3.1179454061 1.1069651476 C -2.5103927845 2.6476944132 0.7720031024 C -3.4221247285 1.7180576766 0.2334553256 C -3.8471807578 0.6399857598 -0.1302618738 C -3.8547258376 -0.6264430258 -0.5595560290 C -3.3494071119 -1.6291540706 -0.9512768481 C -2.3130204839 -2.4950033126 -1.2626231322 C -1.2378410879 -3.0474703337 -1.5245595182 C 0.1485862205 -3.1651592553 -1.4938627282 C 1.3009537240 -2.9195326552 -1.2658672130 C 2.5579867964 -2.3683576453 -0.9216912135 C 3.4880983837 -1.7318853689 -0.4247365593 C 4.0307339856 -0.7252158692 0.3180417962 C 3.8642835105 0.3893573598 0.7197113823 C 3.1713724891 1.4380660616 1.2033443942 C 2.3437485896 2.3199877611 1.3482529302 18 # ORCA AIMD Position Step 402, t=402.00 fs, E_Pot=-685.23116105 Hartree, Unit is Angstrom C 1.0873406146 2.8471125898 1.3715513470 C -0.0888237087 3.1381415144 1.3056275038 C -1.4457472807 3.1130031699 1.1114149725 C -2.5088804577 2.6498709013 0.7753658190 C -3.4285994211 1.7158310504 0.2366843187 C -3.8456502668 0.6462447861 -0.1357655450 C -3.8543231504 -0.6251905625 -0.5666173865 C -3.3505635404 -1.6306494700 -0.9556859516 C -2.3198354467 -2.4888943539 -1.2602281723 C -1.2412291985 -3.0393478194 -1.5262326350 C 0.1439821323 -3.1604276609 -1.5008219851 C 1.3085847321 -2.9181369687 -1.2720812656 C 2.5602098569 -2.3738666378 -0.9219238585 C 3.4863633386 -1.7337536894 -0.4222738814 C 4.0299820074 -0.7277891676 0.3187024626 C 3.8646686148 0.3881624504 0.7214040279 C 3.1786106281 1.4375260296 1.2000152427 C 2.3440128669 2.3200432353 1.3503367894 18 # ORCA AIMD Position Step 403, t=403.00 fs, E_Pot=-685.23238813 Hartree, Unit is Angstrom C 1.0942139596 2.8390719777 1.3777631381 C -0.0891020718 3.1344112870 1.3131691710 C -1.4474723815 3.1079041679 1.1159388453 C -2.5089595465 2.6507126283 0.7777135936 C -3.4337644176 1.7151897520 0.2411113437 C -3.8444066565 0.6529006816 -0.1412242729 C -3.8546142242 -0.6226756028 -0.5733361584 C -3.3501218735 -1.6344225737 -0.9608825137 C -2.3257307315 -2.4835020962 -1.2583853311 C -1.2451976662 -3.0302009372 -1.5272414131 C 0.1382647790 -3.1555069272 -1.5077063393 C 1.3179743840 -2.9160997667 -1.2781323593 C 2.5619889806 -2.3795920895 -0.9219030741 C 3.4834444063 -1.7365888237 -0.4202562191 C 4.0291529624 -0.7317645535 0.3182211929 C 3.8650561437 0.3881236814 0.7240816322 C 3.1856197626 1.4381637685 1.1966853566 C 2.3441276729 2.3194064290 1.3523383957 18 # ORCA AIMD Position Step 404, t=404.00 fs, E_Pot=-685.23349261 Hartree, Unit is Angstrom C 1.1005617696 2.8315008081 1.3841089269 C -0.0892985401 3.1306616526 1.3207655727 C -1.4480060116 3.1027594941 1.1206250808 C -2.5109393724 2.6500535977 0.7789530687 C -3.4373634285 1.7166149404 0.2468829166 C -3.8436197226 0.6593196112 -0.1468359324 C -3.8554463514 -0.6190667096 -0.5797734385 C -3.3485317793 -1.6398380259 -0.9666178926 C -2.3304327540 -2.4790624646 -1.2571976380 C -1.2496625900 -3.0200827355 -1.5275943225 C 0.1324114510 -3.1502038375 -1.5143081308 C 1.3279377074 -2.9136963802 -1.2842187560 C 2.5633365247 -2.3855210901 -0.9216685421 C 3.4794890029 -1.7402914951 -0.4186232639 C 4.0281981621 -0.7368468791 0.3167250313 C 3.8655596490 0.3888383321 0.7275477540 C 3.1921302377 1.4402428288 1.1934673895 C 2.3445310607 2.3177945722 1.3542081708 18 # ORCA AIMD Position Step 405, t=405.00 fs, E_Pot=-685.23438669 Hartree, Unit is Angstrom C 1.1056965506 2.8246207926 1.3905570664 C -0.0890379782 3.1267730351 1.3284101816 C -1.4472686953 3.0975806765 1.1254845254 C -2.5147967632 2.6479128908 0.7791204573 C -3.4393077426 1.7202910073 0.2540242373 C -3.8433755888 0.6651067020 -0.1527197156 C -3.8565570297 -0.6147741771 -0.5860797774 C -3.3463760477 -1.6460271385 -0.9725639307 C -2.3338231851 -2.4757332311 -1.2567234987 C -1.2543445478 -3.0091355531 -1.5273454015 C 0.1273354726 -3.1443417423 -1.5204363892 C 1.3373015951 -2.9111954630 -1.2905365862 C 2.5642287604 -2.3916802354 -0.9212905214 C 3.4747149881 -1.7447027388 -0.4172725150 C 4.0270453618 -0.7425740767 0.3144124867 C 3.8662999186 0.3897529919 0.7315439807 C 3.1980101288 1.4438695052 1.1904400167 C 2.3455016502 2.3150745553 1.3559212327 18 # ORCA AIMD Position Step 406, t=406.00 fs, E_Pot=-685.23502629 Hartree, Unit is Angstrom C 1.1091625364 2.8185826372 1.3970851249 C -0.0880855055 3.1226538459 1.3360893217 C -1.4454500366 3.0922815884 1.1304485956 C -2.5201654189 2.6444977515 0.7783856572 C -3.4397045534 1.7260400964 0.2624075367 C -3.8436556970 0.6701703444 -0.1588844939 C -3.8576421983 -0.6103139015 -0.5924423318 C -3.3442721012 -1.6520542955 -0.9783758832 C -2.3359512818 -2.4735781958 -1.2569727611 C -1.2587792278 -2.9975811048 -1.5265904707 C 0.1237477741 -3.1377834806 -1.5259413971 C 1.3450577453 -2.9088252770 -1.2972502799 C 2.5646147530 -2.3981245881 -0.9208591863 C 3.4693788778 -1.7496303836 -0.4160759569 C 4.0256140779 -0.7484073515 0.3115185267 C 3.8673797523 0.3902765150 0.7357955133 C 3.2032864042 1.4489698925 1.1876352411 C 2.3471124998 2.3112829231 1.3574820835 18 # ORCA AIMD Position Step 407, t=407.00 fs, E_Pot=-685.23536634 Hartree, Unit is Angstrom C 1.1107811049 2.8134514616 1.4036798870 C -0.0863796961 3.1182495815 1.3437803563 C -1.4429414654 3.0867074392 1.1353879100 C -2.5263940762 2.6401770196 0.7770333246 C -3.4388531133 1.7333349898 0.2717495495 C -3.8443441204 0.6746994202 -0.1652285231 C -3.8584173018 -0.6061712989 -0.5990333056 C -3.3427775070 -1.6570721214 -0.9837493510 C -2.3370262865 -2.4725633519 -1.2579076879 C -1.2623624357 -2.9856980015 -1.5254577487 C 0.1220906886 -3.1304413139 -1.5307254873 C 1.3504535497 -2.9067558370 -1.3044754244 C 2.5644334865 -2.4049200979 -0.9204708904 C 3.4637386516 -1.7548792272 -0.4149003667 C 4.0238288342 -0.7538167278 0.3082800160 C 3.8688648673 0.3898823908 0.7400516544 C 3.2081415347 1.4552928007 1.1850336196 C 2.3492231091 2.3066170617 1.3589254548 18 # ORCA AIMD Position Step 408, t=408.00 fs, E_Pot=-685.23546935 Hartree, Unit is Angstrom C 1.1106446000 2.8092082380 1.4103361694 C -0.0840366057 3.1135442227 1.3514512481 C -1.4402306483 3.0806766430 1.1401443124 C -2.5326495265 2.6354356658 0.7754272297 C -3.4372125089 1.7413835620 0.2816403210 C -3.8452588544 0.6790686784 -0.1715688107 C -3.8586602187 -0.6026996927 -0.6059730134 C -3.3423172136 -1.6604327357 -0.9884591338 C -2.3373830839 -2.4725680002 -1.2594520193 C -1.2644299817 -2.9737869863 -1.5240926397 C 0.1225305035 -3.1222779212 -1.5347445506 C 1.3530324002 -2.9050924221 -1.3122705518 C 2.5636344662 -2.4121232906 -0.9202125658 C 3.4580159680 -1.7602819819 -0.4136301136 C 4.0216296249 -0.7583482196 0.3049079044 C 3.8707743587 0.3881815389 0.7441150788 C 3.2128845719 1.4624418272 1.1825695561 C 2.3515131818 2.3013998736 1.3603112926 18 # ORCA AIMD Position Step 409, t=409.00 fs, E_Pot=-685.23562102 Hartree, Unit is Angstrom C 1.1090667420 2.8057660038 1.4170546200 C -0.0813252725 3.1085565822 1.3590623878 C -1.4377980155 3.0740223385 1.1445646734 C -2.5380326349 2.6308190132 0.7739670372 C -3.4353464535 1.7492511966 0.2915906762 C -3.8461929931 0.6837158727 -0.1776854783 C -3.8582339779 -0.6000628714 -0.6133095916 C -3.3431451268 -1.6617429532 -0.9923770727 C -2.3374170134 -2.4734161418 -1.2615083141 C -1.2643637409 -2.9621272106 -1.5226367832 C 0.1249791524 -3.1133062413 -1.5380056720 C 1.3526456407 -2.9038757077 -1.3206355868 C 2.5621982280 -2.4197617553 -0.9201465517 C 3.4523667041 -1.7657241080 -0.4121859414 C 4.0189776306 -0.7616672696 0.3015693370 C 3.8730812785 0.3849599805 0.7478553780 C 3.2178960706 1.4699357582 1.1801459160 C 2.3535559613 2.2960184015 1.3617150910 18 # ORCA AIMD Position Step 410, t=410.00 fs, E_Pot=-685.23625306 Hartree, Unit is Angstrom C 1.1065165655 2.8029893315 1.4238382371 C -0.0786381498 3.1033371964 1.3665678974 C -1.4360243916 3.0666261395 1.1485275066 C -2.5417070601 2.6268594493 0.7730363404 C -3.4338438472 1.7560072159 0.3010984606 C -3.8469538198 0.6890279590 -0.1833665583 C -3.8570996037 -0.5982094306 -0.6210109330 C -3.3453192523 -1.6608930940 -0.9954769043 C -2.3375042325 -2.4749111528 -1.2639787449 C -1.2617038955 -2.9509345301 -1.5212050843 C 0.1291058831 -3.1035902203 -1.5405664617 C 1.3494762968 -2.9030796290 -1.3295034741 C 2.5601403415 -2.4278219573 -0.9203056551 C 3.4468638182 -1.7711535519 -0.4105329097 C 4.0158563365 -0.7636007136 0.2983673680 C 3.8757187089 0.3802024181 0.7512183069 C 3.2235591976 1.4772797159 1.1776528988 C 2.3549091637 2.2908540087 1.3632151828 18 # ORCA AIMD Position Step 411, t=411.00 fs, E_Pot=-685.23768229 Hartree, Unit is Angstrom C 1.1035244738 2.8007253686 1.4306882506 C -0.0764235569 3.0979578082 1.3739185488 C -1.4351408228 3.0584392541 1.1519599559 C -2.5430106736 2.6240070515 0.7729546890 C -3.4332387535 1.7608502625 0.3097086549 C -3.8473900318 0.6952607884 -0.1884421296 C -3.8553136291 -0.5968829449 -0.6289678161 C -3.3487196767 -1.6580337719 -0.9978234199 C -2.3379061633 -2.4768841323 -1.2667866024 C -1.2562522982 -2.9403274085 -1.5198672427 C 0.1343605339 -3.0932454486 -1.5425307688 C 1.3440296676 -2.9026207469 -1.3387427080 C 2.5575194632 -2.4362421727 -0.9206887397 C 3.4415025437 -1.7765761329 -0.4086821077 C 4.0122703512 -0.7641470052 0.2953362106 C 3.8785905073 0.3740822043 0.7542204642 C 3.2301723016 1.4840506063 1.1749952475 C 2.3552251351 2.2862006794 1.3648731072 18 # ORCA AIMD Position Step 412, t=412.00 fs, E_Pot=-685.23978530 Hartree, Unit is Angstrom C 1.1005946068 2.7988286237 1.4376010800 C -0.0751185865 3.0924996101 1.3810662545 C -1.4351887013 3.0494953407 1.1548503943 C -2.5415736969 2.6225460280 0.7739251801 C -3.4339159904 1.7632348250 0.3170790228 C -3.8474114285 0.7024886522 -0.1928108533 C -3.8530213994 -0.5956477328 -0.6370042868 C -3.3530697031 -1.6535475723 -0.9995594215 C -2.3387062617 -2.4792202868 -1.2698898959 C -1.2481363963 -2.9303108817 -1.5186370814 C 0.1399927093 -3.0824362942 -1.5440444315 C 1.3371221446 -2.9023668522 -1.3481608420 C 2.5544291717 -2.4449171389 -0.9212663975 C 3.4362171074 -1.7820380160 -0.4066808548 C 4.0082412289 -0.7634892649 0.2924334339 C 3.8815815723 0.3669504285 0.7569458306 C 3.2378768142 1.4899662808 1.1721141509 C 2.3543391832 2.2822021047 1.3667176537 18 # ORCA AIMD Position Step 413, t=413.00 fs, E_Pot=-685.24193212 Hartree, Unit is Angstrom C 1.0981210520 2.7971835874 1.4445677123 C -0.0750727184 3.0870368437 1.3879715689 C -1.4359982906 3.0399140214 1.1572584015 C -2.5374111926 2.6225279750 0.7759937233 C -3.4360339529 1.7629688515 0.3230360050 C -3.8470012972 0.7105816092 -0.1964596556 C -3.8504373014 -0.5939403284 -0.6448997125 C -3.3579761239 -1.6479939639 -1.0008866165 C -2.3397942139 -2.4818656488 -1.2732829842 C -1.2378127599 -2.9207815143 -1.5174751395 C 0.1451161582 -3.0713610640 -1.5452836809 C 1.3298117026 -2.9021559158 -1.3575242911 C 2.5509866020 -2.4537117906 -0.9219899739 C 3.4309067903 -1.7876027601 -0.4045955640 C 4.0038002046 -0.7619833896 0.2895410769 C 3.8845694642 0.3593013930 0.7595356241 C 3.2466175072 1.4949242338 1.1690008421 C 2.3523180483 2.2788201568 1.3687353688 18 # ORCA AIMD Position Step 414, t=414.00 fs, E_Pot=-685.24329864 Hartree, Unit is Angstrom C 1.0963261758 2.7957181087 1.4515751234 C -0.0764801637 3.0816198796 1.3946121201 C -1.4371866484 3.0298953075 1.1593179274 C -2.5309619939 2.6237453706 0.7790340797 C -3.4394868624 1.7602573898 0.3276054487 C -3.8462231727 0.7192074530 -0.1994762175 C -3.8478108416 -0.5911473406 -0.6524231441 C -3.3629838655 -1.6420283518 -1.0020373332 C -2.3409077966 -2.4848091799 -1.2769862462 C -1.2260066231 -2.9115548828 -1.5163028750 C 0.1488327361 -3.0602265414 -1.5464359791 C 1.3232577905 -2.9018243573 -1.3665913464 C 2.5473191823 -2.4624820041 -0.9228026393 C 3.4254637013 -1.7933280125 -0.4024927453 C 3.9989777155 -0.7601167172 0.2864817978 C 3.8874374174 0.3517164320 0.7621696511 C 3.2561519552 1.4989985850 1.1656971247 C 2.3494512234 2.2758480262 1.3708714800 18 # ORCA AIMD Position Step 415, t=415.00 fs, E_Pot=-685.24339539 Hartree, Unit is Angstrom C 1.0952357237 2.7944084397 1.4586077633 C -0.0793380903 3.0762639756 1.4009875692 C -1.4381838632 3.0197046154 1.1612330016 C -2.5230511834 2.6257613981 0.7827639586 C -3.4439259694 1.7556785303 0.3310084792 C -3.8452192229 0.7278540103 -0.2020495147 C -3.8453799261 -0.5867094347 -0.6593722750 C -3.3676385031 -1.6362960443 -1.0032391740 C -2.3417143400 -2.4880504855 -1.2810288624 C -1.2136085395 -2.9024074500 -1.5150256726 C 0.1504069811 -3.0492174249 -1.5476710020 C 1.3185244634 -2.9012406201 -1.3751529564 C 2.5435549277 -2.4710920241 -0.9236479703 C 3.4197977778 -1.7992486383 -0.4004253739 C 3.9937967401 -0.7584344908 0.2830479555 C 3.8900861789 0.3447843270 0.7650381667 C 3.2661034451 1.5023939643 1.1622855449 C 2.3461861945 2.2729662594 1.3730405908 18 # ORCA AIMD Position Step 416, t=416.00 fs, E_Pot=-685.24238494 Hartree, Unit is Angstrom C 1.0947035398 2.7932709178 1.4656470246 C -0.0834390444 3.0709475202 1.4071218126 C -1.4383054500 3.0096451431 1.1632557990 C -2.5147730111 2.6279894605 0.7867954680 C -3.4488261563 1.7500956925 0.3336219857 C -3.8441984177 0.7358787378 -0.2044539740 C -3.8433181783 -0.5802402379 -0.6656153746 C -3.3715483265 -1.6313180272 -1.0046768311 C -2.3419115752 -2.4915630425 -1.2854293217 C -1.2015575558 -2.8931208436 -1.5135551558 C 0.1494698134 -3.0384686089 -1.5491111087 C 1.3163547569 -2.9003368926 -1.3830712220 C 2.5398138922 -2.4794292500 -0.9244793944 C 3.4138591507 -1.8053634650 -0.3984192351 C 3.9882648030 -0.7574413577 0.2790428267 C 3.8924410717 0.3390064079 0.7683036539 C 3.2760390403 1.5053776553 1.1588713939 C 2.3430305620 2.2698201879 1.3751460552 18 # ORCA AIMD Position Step 417, t=417.00 fs, E_Pot=-685.24093919 Hartree, Unit is Angstrom C 1.0944707186 2.7923432670 1.4726737838 C -0.0884083114 3.0656227216 1.4130578546 C -1.4368730680 3.0000124956 1.1656462596 C -2.5072957959 2.6298105220 0.7907103371 C -3.4535940527 1.7445018889 0.3359078301 C -3.8434041164 0.7426084465 -0.2070094871 C -3.8416994254 -0.5716217510 -0.6711168532 C -3.3744350350 -1.6273984417 -1.0064642999 C -2.3412927478 -2.4952771402 -1.2901838694 C -1.1907474162 -2.8835129221 -1.5118259961 C 0.1461485228 -3.0280560215 -1.5508128902 C 1.3170120191 -2.8991230172 -1.3903041185 C 2.5362129370 -2.4874092590 -0.9252586561 C 3.4076409495 -1.8116367074 -0.3964764669 C 3.9823744006 -0.7575032129 0.2743317345 C 3.8944599142 0.3347124094 0.7720602148 C 3.2855382202 1.5082184818 1.1555674688 C 2.3404609222 2.2660879264 1.3770949105 18 # ORCA AIMD Position Step 418, t=418.00 fs, E_Pot=-685.23979477 Hartree, Unit is Angstrom C 1.0942487802 2.7916619949 1.4796664742 C -0.0937467646 3.0602293636 1.4188547146 C -1.4333866827 2.9910424277 1.1686149843 C -2.5016405024 2.6306879892 0.7941434770 C -3.4576762125 1.7398413436 0.3383218405 C -3.8430687121 0.7474643102 -0.2100171137 C -3.8404790360 -0.5610595724 -0.6759500779 C -3.3761540733 -1.6245775847 -1.0086318001 C -2.3398058707 -2.4990644987 -1.2952566507 C -1.1819479290 -2.8734598443 -1.5098044095 C 0.1410851761 -3.0180048791 -1.5527683168 C 1.3202398967 -2.8976805832 -1.3969042648 C 2.5328672540 -2.4949747559 -0.9259561277 C 3.4011805685 -1.8180019903 -0.3945776357 C 3.9761064927 -0.7587761764 0.2688776975 C 3.8961325099 0.3320044560 0.7763070068 C 3.2942484319 1.5111361593 1.1524766361 C 2.3388392333 2.2615370980 1.3788126047 18 # ORCA AIMD Position Step 419, t=419.00 fs, E_Pot=-685.23927454 Hartree, Unit is Angstrom C 1.0938121402 2.7912370879 1.4865988616 C -0.0988865394 3.0547116922 1.4245822856 C -1.4277081361 2.9828587924 1.1722596459 C -2.4984709031 2.6302582792 0.7968595767 C -3.4606461985 1.7368431215 0.3412213245 C -3.8433647954 0.7501032324 -0.2136807352 C -3.8395003854 -0.5490877580 -0.6802918265 C -3.3766832432 -1.6226472820 -1.0111317888 C -2.3376064183 -2.5027217650 -1.3005705517 C -1.1757120990 -2.8629177490 -1.5074960076 C 0.1353115410 -3.0083081093 -1.5549212254 C 1.3253450763 -2.8961421088 -1.4029965243 C 2.5298803759 -2.5021005849 -0.9265571718 C 3.3945691788 -1.8243566746 -0.3926760820 C 3.9694351529 -0.7611725044 0.2627590606 C 3.8974734547 0.3307357687 0.7809320901 C 3.3019317495 1.5142597016 1.1496780652 C 2.3383412628 2.2560711268 1.3802583374 18 # ORCA AIMD Position Step 420, t=420.00 fs, E_Pot=-685.23908296 Hartree, Unit is Angstrom C 1.0930652134 2.7910349159 1.4934405609 C -0.1032557711 3.0490333750 1.4303144554 C -1.4201703768 2.9754467082 1.1765262851 C -2.4979578293 2.6283808836 0.7988000441 C -3.4622709769 1.7358819140 0.3447847869 C -3.8443607107 0.7505404099 -0.2180337576 C -3.8385332036 -0.5364979013 -0.6843950929 C -3.3760920933 -1.6212247213 -1.0138631280 C -2.3350572188 -2.5059797925 -1.3060106361 C -1.1723053010 -2.8519284549 -1.5049464480 C 0.1300071425 -2.9989468163 -1.5571943496 C 1.3313864327 -2.8946593507 -1.4087421295 C 2.5273426236 -2.5087908671 -0.9270620280 C 3.3879397974 -1.8305725314 -0.3907055373 C 3.9623388186 -0.7643846949 0.2561650923 C 3.8985125927 0.3305483489 0.7857243626 C 3.3084804960 1.5176132021 1.1472192745 C 2.3389349247 2.2497408941 1.3814303518 18 # ORCA AIMD Position Step 421, t=421.00 fs, E_Pot=-685.23854929 Hartree, Unit is Angstrom C 1.0920780571 2.7909718310 1.5001606522 C -0.1063436676 3.0431837081 1.4361236076 C -1.4115492855 2.9686626527 1.1812166735 C -2.4997768537 2.6251334970 0.8000834397 C -3.4625375026 1.7369221261 0.3489755387 C -3.8460020639 0.7491888105 -0.2229094022 C -3.8373205343 -0.5242190847 -0.6885508825 C -3.3745043486 -1.6198524564 -1.0167049690 C -2.3327016797 -2.5085230222 -1.3114326165 C -1.1716452695 -2.8406138725 -1.5022383153 C 0.1262309266 -2.9899008705 -1.5595123430 C 1.3373868161 -2.8933753326 -1.4143063341 C 2.5253266294 -2.5150761856 -0.9274848196 C 3.3814489686 -1.8365113719 -0.3885890424 C 3.9548092203 -0.7679526023 0.2493651075 C 3.8992835785 0.3309504358 0.7904079941 C 3.3139194864 1.5211168610 1.1451123535 C 2.3403897849 2.2427336715 1.3823664470 18 # ORCA AIMD Position Step 422, t=422.00 fs, E_Pot=-685.23720003 Hartree, Unit is Angstrom C 1.0910843142 2.7909204674 1.5067340586 C -0.1077650048 3.0371765926 1.4420748803 C -1.4028986656 2.9622792468 1.1860407393 C -2.5032323621 2.6207609835 0.8009618984 C -3.4616329004 1.7395646205 0.3535629070 C -3.8481302172 0.7467892392 -0.2279694610 C -3.8356232411 -0.5131804929 -0.6930483004 C -3.3720616554 -1.6180937645 -1.0195475194 C -2.3312032067 -2.5100209201 -1.3166805476 C -1.1732952504 -2.8291566946 -1.4994825434 C 0.1247112204 -2.9811476830 -1.5618170399 C 1.3425127884 -2.8924041463 -1.4198324131 C 2.5238829299 -2.5210098036 -0.9278520827 C 3.3752534137 -1.8420441461 -0.3862495950 C 3.9468536691 -0.7713494331 0.2426642571 C 3.8998138226 0.3314093364 0.7946849772 C 3.3183917807 1.5246028358 1.1433359281 C 2.3423221863 2.2353375834 1.3831391776 18 # ORCA AIMD Position Step 423, t=423.00 fs, E_Pot=-685.23522886 Hartree, Unit is Angstrom C 1.0904458917 2.7907247399 1.5131463249 C -0.1073134993 3.0310427875 1.4482199661 C -1.3953185888 2.9560437595 1.1906875254 C -2.5074427529 2.6156038001 0.8017582321 C -3.4598894241 1.7431689092 0.3581844921 C -3.8505275002 0.7442551319 -0.2327781632 C -3.8332525093 -0.5041840419 -0.6981396065 C -3.3688992394 -1.6155998673 -1.0223123134 C -2.3312490911 -2.5101665020 -1.3216080187 C -1.1765363108 -2.8177703365 -1.4968048163 C 0.1257403307 -2.9726583813 -1.5640740483 C 1.3461916835 -2.8918204504 -1.4254241841 C 2.5230381046 -2.5266599405 -0.9282000170 C 3.3694857998 -1.8470712951 -0.3836221586 C 3.9384945562 -0.7740655663 0.2363620881 C 3.9001193288 0.3314373754 0.7982790442 C 3.3221223660 1.5278469158 1.1418417112 C 2.3442687903 2.2278913312 1.3838427739 18 # ORCA AIMD Position Step 424, t=424.00 fs, E_Pot=-685.23348957 Hartree, Unit is Angstrom C 1.0905929591 2.7902205129 1.5193947563 C -0.1049921417 3.0248225300 1.4545881933 C -1.3897446295 2.9497291371 1.1948887579 C -2.5115119677 2.6100337629 0.8028065279 C -3.4577204899 1.7469953928 0.3624230399 C -3.8529647183 0.7424887362 -0.2368934716 C -3.8300904166 -0.4978027873 -0.7040068825 C -3.3651354386 -1.6121424938 -1.0249567648 C -2.3334257740 -2.5087201595 -1.3261016453 C -1.1805153119 -2.8066639358 -1.4943299030 C 0.1291712642 -2.9643989051 -1.5662742648 C 1.3481663538 -2.8916573476 -1.4311344417 C 2.5227952829 -2.5320992355 -0.9285705049 C 3.3642381215 -1.8515325990 -0.3806656581 C 3.9297672023 -0.7756723737 0.2307214626 C 3.9002018508 0.3306536650 0.8009620614 C 3.3253666330 1.5306065895 1.1405698094 C 2.3457751685 2.2207279662 1.3845776130 18 # ORCA AIMD Position Step 425, t=425.00 fs, E_Pot=-685.23292778 Hartree, Unit is Angstrom C 1.0919508124 2.7892596392 1.5254817792 C -0.1010142646 3.0185597574 1.4611772901 C -1.3868047931 2.9431716532 1.1984599824 C -2.5146535643 2.6044060175 0.8044062728 C -3.4555595754 1.7503265985 0.3658731831 C -3.8552359680 0.7422192328 -0.2399466994 C -3.8261004052 -0.4943093720 -0.7107344322 C -3.3608772832 -1.6076218748 -1.0274808200 C -2.3380847643 -2.5055558193 -1.3300973424 C -1.1844330508 -2.7960085746 -1.4921569001 C 0.1344778041 -2.9563389574 -1.5684307978 C 1.3485058044 -2.8919095855 -1.4369590379 C 2.5231402250 -2.5373899514 -0.9290065872 C 3.3595557629 -1.8554115611 -0.3773686433 C 3.9207232481 -0.7758678240 0.2259420256 C 3.9000477700 0.3288245205 0.8025804407 C 3.3283541808 1.5326636796 1.1394617867 C 2.3464784343 2.2141231117 1.3854342949 18 # ORCA AIMD Position Step 426, t=426.00 fs, E_Pot=-685.23395843 Hartree, Unit is Angstrom C 1.0948585024 2.7877314754 1.5314066778 C -0.0957729592 3.0123006109 1.4679448499 C -1.3867425156 2.9362936146 1.2013191820 C -2.5162790626 2.5990245413 0.8067875214 C -3.4538045996 1.7525616469 0.3681918264 C -3.8571810316 0.7438858343 -0.2416984968 C -3.8213423214 -0.4936248212 -0.7182813397 C -3.3562269661 -1.6020694932 -1.0299109066 C -2.3452187735 -2.5007007576 -1.3335927413 C -1.1877173814 -2.7859190981 -1.4903518323 C 0.1408408595 -2.9484664157 -1.5705755188 C 1.3475820895 -2.8925413388 -1.4428321826 C 2.5240450506 -2.5425700721 -0.9295464748 C 3.3554411101 -1.8587271394 -0.3737583983 C 3.9114344986 -0.7745106738 0.2221510699 C 3.8996336124 0.3258900763 0.8030612213 C 3.3312343371 1.5338570219 1.1384796161 C 2.3461806081 2.2082598270 1.3864751326 18 # ORCA AIMD Position Step 427, t=427.00 fs, E_Pot=-685.23606843 Hartree, Unit is Angstrom C 1.0994893534 2.7855840898 1.5371607527 C -0.0897756992 3.0060881606 1.4748110959 C -1.3893889007 2.9291128973 1.2034950303 C -2.5160721186 2.5941038913 0.8100798018 C -3.4527613057 1.7532959087 0.3691441178 C -3.8586990055 0.7475706934 -0.2420755827 C -3.8159820036 -0.4952935806 -0.7264694706 C -3.3512856340 -1.5956485670 -1.0322983438 C -2.3544013013 -2.4943585192 -1.3366516694 C -1.1901313184 -2.7764398829 -1.4889377361 C 0.1472605154 -2.9407911187 -1.5727529642 C 1.3460074725 -2.8934957206 -1.4486367890 C 2.5254724652 -2.5476467954 -0.9302188675 C 3.3518614409 -1.8615247207 -0.3698975544 C 3.9019910800 -0.7716531817 0.2193847472 C 3.8989297364 0.3219827205 0.8024278509 C 3.3340436216 1.5341091657 1.1376136110 C 2.3448970218 2.2032005311 1.3877224068 18 # ORCA AIMD Position Step 428, t=428.00 fs, E_Pot=-685.23803426 Hartree, Unit is Angstrom C 1.1057945553 2.7828356353 1.5427327390 C -0.0835469533 2.9999495841 1.4816771470 C -1.3941841307 2.9217346884 1.2051285439 C -2.5140480827 2.5897259560 0.8142889492 C -3.4525881145 1.7523895705 0.3686471199 C -3.8597609315 0.7529929146 -0.2411869570 C -3.8102857902 -0.4985134764 -0.7350036723 C -3.3461461766 -1.5886405144 -1.0347176090 C -2.3648318783 -2.4868943123 -1.3393985985 C -1.1917842788 -2.7675378371 -1.4878972132 C 0.1527081953 -2.9333329629 -1.5750128543 C 1.3445166144 -2.8947087483 -1.4542320135 C 2.5273820934 -2.5526023733 -0.9310396294 C 3.3487562777 -1.8638662191 -0.3658720433 C 3.8924835507 -0.7675574795 0.2175714692 C 3.8979046924 0.3174267440 0.8008074191 C 3.3367054873 1.5334336001 1.1368839635 C 2.3428638608 2.1988759431 1.3891559928 18 # ORCA AIMD Position Step 429, t=429.00 fs, E_Pot=-685.23857934 Hartree, Unit is Angstrom C 1.1134920525 2.7795727349 1.5481164865 C -0.0775277018 2.9938845079 1.4884477212 C -1.4002519167 2.9143332910 1.2064609113 C -2.5105725081 2.5858133597 0.8192905844 C -3.4532604513 1.7500050595 0.3667953026 C -3.8604192275 0.7595622748 -0.2393118806 C -3.8045959050 -0.5022384055 -0.7435182375 C -3.3408816556 -1.5814123965 -1.0372626688 C -2.3754829109 -2.4787799940 -1.3420013955 C -1.1930462868 -2.7591146330 -1.4871850713 C 0.1563022196 -2.9261067018 -1.5773997464 C 1.3438016095 -2.8961241227 -1.4594871672 C 2.5297380013 -2.5574052213 -0.9320113781 C 3.3460485856 -1.8658187894 -0.3617732569 C 3.8829831292 -0.7626783470 0.2165311605 C 3.8965295826 0.3127104477 0.7984223125 C 3.3390599626 1.5319188881 1.1363336509 C 2.3404972806 2.1951017127 1.3907214224 18 # ORCA AIMD Position Step 430, t=430.00 fs, E_Pot=-685.23711055 Hartree, Unit is Angstrom C 1.1221022343 2.7759368484 1.5533158156 C -0.0720125773 2.9878627192 1.4950462531 C -1.4065094979 2.9071307142 1.2078083621 C -2.5063153207 2.5821393208 0.8248475327 C -3.4545729100 1.7465946991 0.3638547999 C -3.8608075229 0.7664655252 -0.2368660169 C -3.7992911553 -0.5053272812 -0.7516318860 C -3.3355461298 -1.5743605369 -1.0400345711 C -2.3852817116 -2.4705243749 -1.3446463342 C -1.1944056502 -2.7510377750 -1.4867474636 C 0.1574621666 -2.9191137235 -1.5799399691 C 1.3443411062 -2.8977040437 -1.4643108914 C 2.5325155983 -2.5620198306 -0.9331257205 C 3.3436590918 -1.8674432713 -0.3576844554 C 3.8735309978 -0.7576079450 0.2159993154 C 3.8947813016 0.3084307054 0.7955625933 C 3.3409112341 1.5296936968 1.1360169057 C 2.3383177665 2.1916211599 1.3923448062 18 # ORCA AIMD Position Step 431, t=431.00 fs, E_Pot=-685.23413026 Hartree, Unit is Angstrom C 1.1310154227 2.7721031925 1.5583455879 C -0.0671368576 2.9818282798 1.5014213974 C -1.4118024761 2.9003668353 1.2095241737 C -2.5021291411 2.5783798400 0.8306546446 C -3.4561872554 1.7428268562 0.3602257925 C -3.8611273412 0.7727756154 -0.2343515631 C -3.7947364560 -0.5067076259 -0.7590026205 C -3.3301950257 -1.5678315230 -1.0431228591 C -2.3932687981 -2.4626110044 -1.3475137547 C -1.1963248351 -2.7431747657 -1.4865405232 C 0.1560011825 -2.9123413197 -1.5826328165 C 1.3462789239 -2.8994318830 -1.4686678610 C 2.5357058882 -2.5664144159 -0.9343665130 C 3.3415152536 -1.8687928270 -0.3536736913 C 3.8641395001 -0.7529858185 0.2156737727 C 3.8926466389 0.3052078166 0.7925419453 C 3.3420759315 1.5268923443 1.1359870072 C 2.3368646721 2.1881573692 1.3939503360 18 # ORCA AIMD Position Step 432, t=432.00 fs, E_Pot=-685.23108222 Hartree, Unit is Angstrom C 1.1395940537 2.7682491267 1.5632302331 C -0.0629017162 2.9757102572 1.5075472535 C -1.4150705744 2.8942579991 1.2119468232 C -2.4988795849 2.5741846827 0.8364015800 C -3.4576985800 1.7394738228 0.3563758565 C -3.8616192238 0.7775772767 -0.2322894575 C -3.7912239851 -0.5055395679 -0.7653748959 C -3.3249073402 -1.5620388188 -1.0465868714 C -2.3987300781 -2.4554346182 -1.3507546696 C -1.1991253872 -2.7354248308 -1.4865444741 C 0.1521391538 -2.9057657122 -1.5854480231 C 1.3493978622 -2.9013058729 -1.4725760900 C 2.5392978863 -2.5705733857 -0.9357226697 C 3.3395608089 -1.8699094942 -0.3497894349 C 3.8547993416 -0.7493940167 0.2152726244 C 3.8901228618 0.3035879636 0.7896422041 C 3.3424263114 1.5236218401 1.1362864952 C 2.3366022717 2.1844711970 1.3954786638 18 # ORCA AIMD Position Step 433, t=433.00 fs, E_Pot=-685.22956876 Hartree, Unit is Angstrom C 1.1472562285 2.7645297409 1.5679969324 C -0.0592211350 2.9694375866 1.5134156879 C -1.4155216838 2.8889542613 1.2153374418 C -2.4972330092 2.5692717680 0.8418473505 C -3.4587328278 1.7372494729 0.3527425045 C -3.8625140684 0.7801114349 -0.2311308340 C -3.7889282133 -0.5013384216 -0.7706074929 C -3.3198166276 -1.5569967157 -1.0504367976 C -2.4012582140 -2.4492675884 -1.3544756467 C -1.2029172365 -2.7277450986 -1.4867704127 C 0.1464237891 -2.8993642353 -1.5883294056 C 1.3531788991 -2.9033291198 -1.4760916009 C 2.5432728651 -2.5744959899 -0.9371915693 C 3.3377516585 -1.8708346347 -0.3460705160 C 3.8455016303 -0.7472518228 0.2145937299 C 3.8872223494 0.3039394273 0.7870614782 C 3.3419166744 1.5199498118 1.1369393271 C 2.3378465486 2.1804106923 1.3969023267 18 # ORCA AIMD Position Step 434, t=434.00 fs, E_Pot=-685.23029778 Hartree, Unit is Angstrom C 1.1535481727 2.7610581186 1.5726605634 C -0.0559780925 2.9629630126 1.5190192354 C -1.4127918543 2.8845072014 1.2198173959 C -2.4974751293 2.5635107319 0.8468759406 C -3.4590309607 1.7366535128 0.3496439637 C -3.8639756041 0.7799246524 -0.2311680675 C -3.7878794287 -0.4940610833 -0.7746833723 C -3.3151298966 -1.5525067742 -1.0546201588 C -2.4007997792 -2.4442383602 -1.3587179079 C -1.2075414101 -2.7201802439 -1.4872635581 C 0.1396141029 -2.8931346460 -1.5911992850 C 1.3569187020 -2.9054944505 -1.4792785740 C 2.5475768925 -2.5781952944 -0.9387857438 C 3.3360590249 -1.8716136655 -0.3425580090 C 3.8362714857 -0.7467282360 0.2135673496 C 3.8839788842 0.3063648193 0.7848728639 C 3.3406015782 1.5159031948 1.1379457771 C 2.3407002331 2.1759586634 1.3982336027 18 # ORCA AIMD Position Step 435, t=435.00 fs, E_Pot=-685.23246805 Hartree, Unit is Angstrom C 1.1582081222 2.7578903637 1.5772132805 C -0.0530692925 2.9562818159 1.5243410440 C -1.4070433727 2.8808505246 1.2253278273 C -2.4994051226 2.5569748347 0.8515252569 C -3.4585204912 1.7378380259 0.3472053946 C -3.8660476333 0.7770081248 -0.2324535727 C -3.7879606595 -0.4841334030 -0.7777113128 C -3.3111086318 -1.5482011912 -1.0590257308 C -2.3976950543 -2.4403121510 -1.3634410069 C -1.2125414259 -2.7128764539 -1.4880992540 C 0.1325524704 -2.8871055283 -1.5939664696 C 1.3598725007 -2.9077703755 -1.4821854133 C 2.5520979416 -2.5816980307 -0.9405363680 C 3.3344666581 -1.8723027314 -0.3393026448 C 3.8271916892 -0.7476938917 0.2122807082 C 3.8804541766 0.3106433789 0.7830055740 C 3.3386454458 1.5114795754 1.1392781765 C 2.3450044366 2.1712615592 1.3995305059 18 # ORCA AIMD Position Step 436, t=436.00 fs, E_Pot=-685.23427520 Hartree, Unit is Angstrom C 1.1612193831 2.7550096663 1.5816330529 C -0.0504279967 2.9494225817 1.5293663139 C -1.3989239714 2.8778015290 1.2316505761 C -2.5023733377 2.5499187558 0.8559836789 C -3.4573359270 1.7405638274 0.3453278239 C -3.8686397296 0.7718524415 -0.2347696608 C -3.7889341483 -0.4723704094 -0.7799214287 C -3.3080061985 -1.5436311802 -1.0635173046 C -2.3926691177 -2.4372740872 -1.3685308922 C -1.2172012084 -2.7060536837 -1.4893747355 C 0.1260242111 -2.8813220020 -1.5965440587 C 1.3614030905 -2.9101016911 -1.4848338096 C 2.5566656854 -2.5850522147 -0.9424978025 C 3.3329608629 -1.8729737525 -0.3363604477 C 3.8183840072 -0.7497412876 0.2109584661 C 3.8767332893 0.3162497502 0.7812556855 C 3.3363066362 1.5066549175 1.1408854288 C 2.3503449973 2.1666160716 1.4008979797 18 # ORCA AIMD Position Step 437, t=437.00 fs, E_Pot=-685.23424542 Hartree, Unit is Angstrom C 1.1628051624 2.7523282734 1.5858976613 C -0.0480323133 2.9424284518 1.5340950521 C -1.3893816274 2.8750996908 1.2384800894 C -2.5054606288 2.5426967539 0.8605413351 C -3.4557702075 1.7442914645 0.3437328900 C -3.8715626201 0.7653588800 -0.2376784280 C -3.7905018000 -0.4598097452 -0.7816374305 C -3.3060020801 -1.5383757223 -1.0679775737 C -2.3867227374 -2.4347550162 -1.3738283980 C -1.2206573404 -2.6999570968 -1.4911971253 C 0.1206454924 -2.8758267043 -1.5988667883 C 1.3610909229 -2.9124173900 -1.4872149492 C 2.5610691491 -2.5883298393 -0.9447476481 C 3.3315209109 -1.8737133750 -0.3337853516 C 3.8099765524 -0.7522880357 0.2099042552 C 3.8729143414 0.3224590169 0.7793296631 C 3.3338935314 1.5013953371 1.1427078109 C 2.3561274869 2.1624168841 1.4024782865 18 # ORCA AIMD Position Step 438, t=438.00 fs, E_Pot=-685.23229307 Hartree, Unit is Angstrom C 1.1633629403 2.7497101680 1.5899916878 C -0.0459010552 2.9353436315 1.5385451533 C -1.3794447342 2.8724634697 1.2454988240 C -2.5077011221 2.5356691536 0.8655177198 C -3.4541827000 1.7483509848 0.3420584723 C -3.8745882537 0.7586595531 -0.2406203894 C -3.7923712999 -0.4475344007 -0.7832315092 C -3.3051667250 -1.5321302738 -1.0723364931 C -2.3809456053 -2.4323003243 -1.3791635171 C -1.2220621576 -2.6948102269 -1.4936674872 C 0.1168147782 -2.8706531952 -1.6008988118 C 1.3587786174 -2.9146400469 -1.4892888909 C 2.5650791770 -2.5916169425 -0.9473785917 C 3.3301157056 -1.8746145541 -0.3316282244 C 3.8020812473 -0.7547172820 0.2094284901 C 3.8691006678 0.3284825169 0.7769061601 C 3.3317017602 1.4956853605 1.1446957400 C 2.3616949026 2.1590850420 1.4044307323 18 # ORCA AIMD Position Step 439, t=439.00 fs, E_Pot=-685.22970179 Hartree, Unit is Angstrom C 1.1633673443 2.7470037749 1.5939099791 C -0.0440765197 2.9282069344 1.5427503878 C -1.3700534198 2.8696361894 1.2524332479 C -2.5082593167 2.5291295096 0.8711961185 C -3.4529036081 1.7521097655 0.3399574963 C -3.8775061359 0.7529204559 -0.2430220944 C -3.7943076911 -0.4365239721 -0.7850745066 C -3.3054612865 -1.5247498385 -1.0765808624 C -2.3762918339 -2.4294594981 -1.3843879197 C -1.2207738897 -2.6907705929 -1.4968640928 C 0.1147161803 -2.8658264180 -1.6026353271 C 1.3545654308 -2.9166942097 -1.4909885882 C 2.5684707636 -2.5949973589 -0.9504843351 C 3.3287020940 -1.8757691155 -0.3299376733 C 3.7947819429 -0.7565028340 0.2097887503 C 3.8653973481 0.3335898837 0.7736910015 C 3.3299479081 1.4895622610 1.1468290004 C 2.3664575940 2.1569918182 1.4069021941 18 # ORCA AIMD Position Step 440, t=440.00 fs, E_Pot=-685.22815400 Hartree, Unit is Angstrom C 1.1632709465 2.7440742137 1.5976563506 C -0.0425981193 2.9210506404 1.5467542208 C -1.3619663292 2.8664133345 1.2590772000 C -2.5065404644 2.5232632488 0.8777755684 C -3.4521605115 1.7550975013 0.3371774193 C -3.8801571592 0.7491706340 -0.2443815092 C -3.7961630918 -0.4275454362 -0.7874895925 C -3.3067532905 -1.5162604014 -1.0807525831 C -2.3733732479 -2.4258697084 -1.3894010298 C -1.2165430136 -2.6878937500 -1.5008236096 C 0.1143502509 -2.8613707234 -1.6040990284 C 1.3487856523 -2.9185107082 -1.4922245012 C 2.5710413082 -2.5985338759 -0.9541427801 C 3.3272240041 -1.8772585978 -0.3287655623 C 3.7881324680 -0.7573032420 0.2111459070 C 3.8619068092 0.3371981417 0.7694600352 C 3.3287163287 1.4831530086 1.1491303035 C 2.3700012979 2.1563918547 1.4100029411 18 # ORCA AIMD Position Step 441, t=441.00 fs, E_Pot=-685.22857204 Hartree, Unit is Angstrom C 1.1634206603 2.7408315851 1.6012374383 C -0.0414711049 2.9139123113 1.5505998163 C -1.3557326291 2.8626585484 1.2652896441 C -2.5022473979 2.5181382245 0.8853332133 C -3.4520331741 1.7570684100 0.3336109819 C -3.8824449241 0.7481700149 -0.2443395194 C -3.7978892676 -0.4210723474 -0.7907007603 C -3.3088352965 -1.5068629542 -1.0849311864 C -2.3723296721 -2.4213191580 -1.3941563943 C -1.2096458193 -2.6861122676 -1.5055231176 C 0.1155690036 -2.8573195762 -1.6053374777 C 1.3419856901 -2.9200334232 -1.4928920272 C 2.5726306706 -2.6022459495 -0.9583912715 C 3.3256144743 -1.8791458913 -0.3281693317 C 3.7821633711 -0.7570207081 0.2135339882 C 3.8587291911 0.3389333894 0.7640939304 C 3.3279300429 1.4767002079 1.1516693397 C 2.3721566987 2.1573755975 1.4137797708 18 # ORCA AIMD Position Step 442, t=442.00 fs, E_Pot=-685.23055060 Hartree, Unit is Angstrom C 1.1639953264 2.7372540041 1.6046572346 C -0.0406410258 2.9068439615 1.5543230825 C -1.3516721969 2.8583154476 1.2709888940 C -2.4954154969 2.5137112385 0.8937985978 C -3.4524360880 1.7580272318 0.3293238372 C -3.8843375140 0.7502887009 -0.2427379172 C -3.7995414401 -0.4172082234 -0.7947812809 C -3.3114361462 -1.4969326275 -1.0892216263 C -2.3728138279 -2.4157774056 -1.3986572524 C -1.2009006216 -2.6852368427 -1.5108712352 C 0.1180947695 -2.8537206103 -1.6064177121 C 1.3348918656 -2.9212250702 -1.4928852951 C 2.5731455545 -2.6060916099 -0.9632031606 C 3.3238009927 -1.8814654261 -0.3282101525 C 3.7768849719 -0.7558360808 0.2168393345 C 3.8559564277 0.3386861551 0.7576126235 C 3.3273612790 1.4705542874 1.1545484856 C 2.3730269616 2.1598419426 1.4181999333 18 # ORCA AIMD Position Step 443, t=443.00 fs, E_Pot=-685.23272374 Hartree, Unit is Angstrom C 1.1649765385 2.7333898314 1.6079237802 C -0.0399906056 2.8999008289 1.5579545941 C -1.3498287356 2.8534089934 1.2761694093 C -2.4864148513 2.5098308521 0.9029621609 C -3.4531250716 1.7582325447 0.3245526961 C -3.8858735459 0.7554266417 -0.2396610616 C -3.8012758996 -0.4156339060 -0.7996335233 C -3.3142413152 -1.4869802440 -1.0937492008 C -2.3741034822 -2.4093751567 -1.4029517726 C -1.1915160349 -2.6849825458 -1.5167258153 C 0.1215440949 -2.8506232053 -1.6074222974 C 1.3283306079 -2.9220767606 -1.4921164004 C 2.5725837752 -2.6099708599 -0.9684847476 C 3.3217101670 -1.8842220794 -0.3289444112 C 3.7722750887 -0.7542084660 0.2208039267 C 3.8536544385 0.3366557076 0.7501836067 C 3.3266813779 1.4651097285 1.1578814845 C 2.3729680055 2.1635116792 1.4231599505 18 # ORCA AIMD Position Step 444, t=444.00 fs, E_Pot=-685.23372030 Hartree, Unit is Angstrom C 1.1661682417 2.7293409855 1.6110566002 C -0.0393643918 2.8931237459 1.5615243047 C -1.3499342801 2.8480377460 1.2809206982 C -2.4759091672 2.5062483172 0.9125093192 C -3.4537295444 1.7581686424 0.3196727038 C -3.8871672770 0.7630348107 -0.2354252121 C -3.8033322355 -0.4156547610 -0.8050094939 C -3.3169219292 -1.4775836790 -1.0986581610 C -2.3753044282 -2.4023402150 -1.4071231372 C -1.1828286574 -2.6850208944 -1.5229309810 C 0.1254770023 -2.8480657522 -1.6084421715 C 1.3231120398 -2.9226121132 -1.4905284183 C 2.5710386761 -2.6137448393 -0.9740931469 C 3.3192706311 -1.8874006782 -0.3304176484 C 3.7682721060 -0.7528201857 0.2250596196 C 3.8518486689 0.3333379508 0.7420983418 C 3.3255417061 1.4607173209 1.1617688498 C 2.3725067647 2.1679904250 1.4285170509 18 # ORCA AIMD Position Step 445, t=445.00 fs, E_Pot=-685.23310576 Hartree, Unit is Angstrom C 1.1672695906 2.7252346201 1.6140885359 C -0.0386119425 2.8865357265 1.5650598100 C -1.3514214292 2.8423644352 1.2854309746 C -2.4647929044 2.5026422818 0.9220542152 C -3.4537979383 1.7584865502 0.3151538150 C -3.8884041999 0.7722296885 -0.2305206232 C -3.8059934606 -0.4163502665 -0.8105715502 C -3.3191628050 -1.4693152203 -1.1041012761 C -2.3755667291 -2.3949217183 -1.4112686581 C -1.1760407124 -2.6850401063 -1.5293498237 C 0.1294629829 -2.8460713735 -1.6095656788 C 1.3199135834 -2.9228802706 -1.4881006222 C 2.5686762264 -2.6172618977 -0.9798600736 C 3.3164220692 -1.8909738812 -0.3326616173 C 3.7647833287 -0.7524789274 0.2291846974 C 3.8505223698 0.3294541464 0.7337276674 C 3.3236568960 1.4576066379 1.1662741902 C 2.3722183754 2.1728612123 1.4341244586 18 # ORCA AIMD Position Step 446, t=446.00 fs, E_Pot=-685.23171595 Hartree, Unit is Angstrom C 1.1679608244 2.7211985935 1.6170605473 C -0.0376337557 2.8801464640 1.5685829305 C -1.3534854916 2.8366026592 1.2899660370 C -2.4540974802 2.4986570922 0.9311812903 C -3.4528623151 1.7599013360 0.3114925651 C -3.8898153909 0.7819729085 -0.2255183240 C -3.8095309096 -0.4167765560 -0.8159653749 C -3.3207033193 -1.4626526672 -1.1102150570 C -2.3742370372 -2.3873323578 -1.4154807729 C -1.1720258583 -2.6847942743 -1.5358845115 C 0.1331355813 -2.8446508955 -1.6108644907 C 1.3191704826 -2.9229493907 -1.4848573178 C 2.5657191844 -2.6203784521 -0.9856122014 C 3.3131278078 -1.8949032350 -0.3356891726 C 3.7617037950 -0.7539767303 0.2327749444 C 3.8496211864 0.3258110080 0.7254576586 C 3.3208621062 1.4558506820 1.1714067233 C 2.3726152822 2.1777605655 1.4398638768 18 # ORCA AIMD Position Step 447, t=447.00 fs, E_Pot=-685.23112131 Hartree, Unit is Angstrom C 1.1679954288 2.7173375222 1.6200149787 C -0.0364112307 2.8739639234 1.5721083954 C -1.3552070688 2.8309920100 1.2948306554 C -2.4448694389 2.4939498761 0.9394857392 C -3.4505127791 1.7630574147 0.3091335232 C -3.8916339985 0.7912683708 -0.2209656970 C -3.8141416270 -0.4161665024 -0.8208899869 C -3.3213788349 -1.4578885039 -1.1170880860 C -2.3709509121 -2.3797125008 -1.4198295993 C -1.1712193725 -2.6841350382 -1.5424823812 C 0.1362422167 -2.8438058618 -1.6123836743 C 1.3209962250 -2.9228958048 -1.4808731096 C 2.5624244775 -2.6229758529 -0.9911861861 C 3.3093875903 -1.8991383915 -0.3394864239 C 3.7589394916 -0.7579316996 0.2355155870 C 3.8490617198 0.3231303776 0.7176245694 C 3.3171460793 1.4553583243 1.1771116074 C 2.3740527817 2.1824412454 1.4456600631 18 # ORCA AIMD Position Step 448, t=448.00 fs, E_Pot=-685.23249740 Hartree, Unit is Angstrom C 1.1672697500 2.7137206643 1.6229869144 C -0.0350164133 2.8680074543 1.5756399429 C -1.3557305526 2.8257611133 1.3003034139 C -2.4380081552 2.4882598129 0.9466269613 C -3.4464891878 1.7683683903 0.3083793088 C -3.8940303273 0.7993441611 -0.2172865716 C -3.8198856952 -0.4140827056 -0.8251470141 C -3.3211618032 -1.4550515688 -1.1247241068 C -2.3656802341 -2.3721183294 -1.4243471764 C -1.1735734578 -2.6830290715 -1.5491293925 C 0.1386700557 -2.8435348273 -1.6141320652 C 1.3251389119 -2.9228000228 -1.4762846764 C 2.5590693009 -2.6249741768 -0.9964364652 C 3.3052567150 -1.9036051018 -0.3440001756 C 3.7564297418 -0.7646268817 0.2372444293 C 3.8487352654 0.3218821235 0.7104546616 C 3.3126638075 1.4558837268 1.1832634371 C 2.3766656317 2.1868024976 1.4514877143 18 # ORCA AIMD Position Step 449, t=449.00 fs, E_Pot=-685.23556986 Hartree, Unit is Angstrom C 1.1658629025 2.7103762339 1.6259986216 C -0.0336004151 2.8623163617 1.5791710906 C -1.3544801750 2.8210747999 1.3065629777 C -2.4340626076 2.4814864780 0.9523970766 C -3.4407709445 1.7758653923 0.3093041092 C -3.8970479350 0.8057989663 -0.2147014603 C -3.8266491257 -0.4104901643 -0.8286657324 C -3.3201846279 -1.4538699135 -1.1330168853 C -2.3587553822 -2.3645189773 -1.4290180124 C -1.1785498836 -2.6815660238 -1.5558416754 C 0.1404427235 -2.8438318681 -1.6160804662 C 1.3309887468 -2.9227456626 -1.4712962654 C 2.5559368450 -2.6263450785 -1.0012434799 C 3.3008602012 -1.9081941263 -0.3491230807 C 3.7541596912 -0.7739024409 0.2379870032 C 3.8485131345 0.3221676154 0.7040298485 C 3.3077284009 1.4570486142 1.1896694545 C 2.3803422041 2.1908965075 1.4573651588 18 # ORCA AIMD Position Step 450, t=450.00 fs, E_Pot=-685.23855876 Hartree, Unit is Angstrom C 1.1640322828 2.7072910929 1.6290603783 C -0.0323589672 2.8569393821 1.5826954901 C -1.3513353945 2.8169837203 1.3136354980 C -2.4330567324 2.4737371560 0.9567948176 C -3.4336227655 1.7851433545 0.3117083386 C -3.9005744311 0.8106649618 -0.2131885956 C -3.8341612221 -0.4057198083 -0.8315050547 C -3.3187228884 -1.4538053187 -1.1417650249 C -2.3508387456 -2.3567917197 -1.4337848218 C -1.1851760535 -2.6799509698 -1.5626648505 C 0.1416927174 -2.8446852152 -1.6181674977 C 1.3376637012 -2.9228168504 -1.4661635228 C 2.5532876851 -2.6271228528 -1.0055351103 C 3.2963897574 -1.9127639241 -0.3546976374 C 3.7521603925 -0.7851667792 0.2379490684 C 3.8482544171 0.3237026549 0.6982837485 C 3.3027682737 1.4583862415 1.1960921142 C 2.3847508283 2.1949102087 1.4633533754 18 # ORCA AIMD Position Step 451, t=451.00 fs, E_Pot=-685.23945236 Hartree, Unit is Angstrom C 1.1621584934 2.7044177653 1.6321798675 C -0.0314911389 2.8519218797 1.5862156135 C -1.3466588809 2.8134039926 1.3213962753 C -2.4344559674 2.4653239276 0.9600485916 C -3.4255642430 1.7954395704 0.3151538781 C -3.9043686532 0.8143351096 -0.2125276309 C -3.8420583280 -0.4003296809 -0.8338182176 C -3.3171394184 -1.4541619150 -1.1507194981 C -2.3428279126 -2.3487275761 -1.4385640678 C -1.1921888597 -2.6784751215 -1.5696765881 C 0.1426015800 -2.8460758888 -1.6203177436 C 1.3441669129 -2.9230979970 -1.4611595669 C 2.5513238640 -2.6274098248 -1.0093031081 C 3.2920932206 -1.9171419971 -0.3605256756 C 3.7504920618 -0.7975395780 0.2374583614 C 3.8478163148 0.3259191472 0.6930361971 C 3.2982550705 1.4593986230 1.2022868100 C 2.3894273340 2.1991190032 1.4695450823 18 # ORCA AIMD Position Step 452, t=452.00 fs, E_Pot=-685.23751272 Hartree, Unit is Angstrom C 1.1606611091 2.7016933520 1.6353666049 C -0.0311511812 2.8472946710 1.5897484003 C -1.3411725654 2.8101477479 1.3296148279 C -2.4373029278 2.4567076666 0.9625751472 C -3.4172831583 1.8058020049 0.3190556456 C -3.9081250071 0.8173939462 -0.2123941604 C -3.8499589192 -0.3949371291 -0.8358007474 C -3.3158174336 -1.4542170303 -1.1596313911 C -2.3356934453 -2.3400662726 -1.4432659695 C -1.1982536538 -2.6774656613 -1.5769757984 C 0.1433430669 -2.8479825684 -1.6224590516 C 1.3495561897 -2.9236699853 -1.4565386469 C 2.5501563525 -2.6273717170 -1.0126112712 C 3.2882572974 -1.9211322448 -0.3663829519 C 3.7492274834 -0.8100420673 0.2368856377 C 3.8470657700 0.3281261267 0.6880561671 C 3.2946180932 1.4596286376 1.2080370537 C 2.3938945286 2.2038114737 1.4760425742 18 # ORCA AIMD Position Step 453, t=453.00 fs, E_Pot=-685.23381672 Hartree, Unit is Angstrom C 1.1599059761 2.6990624469 1.6386363517 C -0.0314122151 2.8430703180 1.5933261542 C -1.3357531937 2.8069798297 1.3380219800 C -2.4404472605 2.4484117020 0.9648945030 C -3.4095249245 1.8152703290 0.3227877046 C -3.9115428587 0.8204325302 -0.2124596141 C -3.8575274041 -0.3900744036 -0.8376385191 C -3.3151058281 -1.4533243737 -1.1682864325 C -2.3302748101 -2.3305583590 -1.4478208718 C -1.2022130336 -2.6772206104 -1.5846613285 C 0.1440390364 -2.8503869604 -1.6245364649 C 1.3530816569 -2.9246033078 -1.4525050310 C 2.5497870699 -2.6272231074 -1.0155894955 C 3.2851842597 -1.9245257926 -0.3720373591 C 3.7484385513 -0.8217642515 0.2365758422 C 3.8458859682 0.3296565567 0.6831199964 C 3.2921658559 1.4587296914 1.2131820602 C 2.3977886343 2.2092042721 1.4829296307 18 # ORCA AIMD Position Step 454, t=454.00 fs, E_Pot=-685.23043446 Hartree, Unit is Angstrom C 1.1601307101 2.6964937102 1.6420123013 C -0.0322432856 2.8392424866 1.5969935525 C -1.3312325283 2.8036733146 1.3463733889 C -2.4427794409 2.4409334180 0.9675330601 C -3.4029857391 1.8230178803 0.3257795956 C -3.9143790659 0.8239103980 -0.2124694312 C -3.8645144747 -0.3860935428 -0.8394663558 C -3.3152846940 -1.4509774028 -1.1765259485 C -2.3270736773 -2.3200392047 -1.4522050003 C -1.2033179316 -2.6779376412 -1.5928062317 C 0.1447284098 -2.8532773313 -1.6265210844 C 1.3542766578 -2.9259522509 -1.4491924865 C 2.5501097855 -2.6272035645 -1.0184151597 C 3.2831648950 -1.9271184080 -0.3772704965 C 3.7481853723 -0.8319766413 0.2368007067 C 3.8441805158 0.3299733763 0.6780556899 C 3.2910289003 1.4565153451 1.2176328048 C 2.4009511812 2.2153744250 1.4902465354 18 # ORCA AIMD Position Step 455, t=455.00 fs, E_Pot=-685.22904544 Hartree, Unit is Angstrom C 1.1613966655 2.6939916946 1.6455217241 C -0.0335010662 2.8357922421 1.6008011759 C -1.3282641974 2.8000493008 1.3544837156 C -2.4434162964 2.4346731938 0.9709318967 C -3.3982211528 1.8284382587 0.3275912311 C -3.9164711090 0.8280854298 -0.2122830513 C -3.8707684920 -0.3831351615 -0.8413464549 C -3.3165515608 -1.4468328941 -1.1842485040 C -2.3261149152 -2.3084983756 -1.4564553900 C -1.2013881405 -2.6796559852 -1.6014285405 C 0.1453599301 -2.8566494923 -1.6284130961 C 1.3529956597 -2.9277504145 -1.4466590657 C 2.5509350891 -2.6275434957 -1.0212782081 C 3.2824437585 -1.9287383215 -0.3818998681 C 3.7485107992 -0.8401755635 0.2377368842 C 3.8418760143 0.3287268178 0.6727692686 C 3.2911377062 1.4529838799 1.2213741160 C 2.4034757542 2.2222167709 1.4979686777 18 # ORCA AIMD Position Step 456, t=456.00 fs, E_Pot=-685.23000609 Hartree, Unit is Angstrom C 1.1635666610 2.6916045151 1.6491864291 C -0.0349354174 2.8326979240 1.6047938359 C -1.3272497876 2.7960059869 1.3622337853 C -2.4418366914 2.4298859394 0.9753628612 C -3.3955732189 1.8311922420 0.3279690629 C -3.9177436142 0.8329897034 -0.2118808106 C -3.8762246796 -0.3811400746 -0.8432643857 C -3.3190104318 -1.4407250810 -1.1913916192 C -2.3269273478 -2.2961290435 -1.4606673383 C -1.1968509227 -2.6822279544 -1.6104639127 C 0.1457996028 -2.8604989106 -1.6302383170 C 1.3494136176 -2.9300046230 -1.4448922168 C 2.5520382417 -2.6284215529 -1.0243336970 C 3.2831779731 -1.9292826601 -0.3858035208 C 3.7494385197 -0.8460868512 0.2394560819 C 3.8389278568 0.3257832806 0.6672654352 C 3.2922429454 1.4483147246 1.2244500742 C 2.4056900272 2.2294333522 1.5059890015 18 # ORCA AIMD Position Step 457, t=457.00 fs, E_Pot=-685.23237309 Hartree, Unit is Angstrom C 1.1663194128 2.6894194620 1.6530190997 C -0.0362207085 2.8299410092 1.6090014942 C -1.3282861551 2.7915332092 1.3695749288 C -2.4379732053 2.4266400118 0.9808709437 C -3.3951068581 1.8312469646 0.3268903848 C -3.9182123762 0.8384412395 -0.2113572473 C -3.8809004928 -0.3798766312 -0.8451368308 C -3.3226563403 -1.4326805180 -1.1979296551 C -2.3286545814 -2.2833142904 -1.4649747633 C -1.1906499228 -2.6853342135 -1.6197647992 C 0.1458552654 -2.8648154251 -1.6320428136 C 1.3439973505 -2.9326944575 -1.4438183767 C 2.5532173708 -2.6299188688 -1.0276545628 C 3.2853890022 -1.9287621434 -0.3889533400 C 3.7509679866 -0.8496731604 0.2419210543 C 3.8353260185 0.3212443521 0.6616534509 C 3.2939589493 1.4428406924 1.2269488332 C 2.4081000791 2.2365645346 1.5141232843 18 # ORCA AIMD Position Step 458, t=458.00 fs, E_Pot=-685.23464772 Hartree, Unit is Angstrom C 1.1692156113 2.6875416165 1.6570260603 C -0.0370108345 2.8275018243 1.6134420981 C -1.3311415819 2.7867082698 1.3765516792 C -2.4322324645 2.4247958253 0.9872633397 C -3.3965869207 1.8288869886 0.3245759795 C -3.9179880130 0.8440870218 -0.2109003306 C -3.8848995796 -0.3789779694 -0.8468321534 C -3.3273652950 -1.4229157022 -1.2038925755 C -2.3302673173 -2.2705295414 -1.4695291066 C -1.1840345530 -2.6885471027 -1.6291421612 C 0.1453173324 -2.8695878563 -1.6338890654 C 1.3374200761 -2.9357802257 -1.4433158281 C 2.5543507332 -2.6319905635 -1.0312071474 C 3.2889382031 -1.9273287980 -0.3914415137 C 3.7530747439 -0.8511443960 0.2449945279 C 3.8310951174 0.3154402357 0.6561287094 C 3.2958355753 1.4369814356 1.2289908827 C 2.4112943296 2.2430769224 1.5221488292 18 # ORCA AIMD Position Step 459, t=459.00 fs, E_Pot=-685.23565839 Hartree, Unit is Angstrom C 1.1718038997 2.6860679346 1.6612136481 C -0.0370066329 2.8253585228 1.6181267676 C -1.3352785117 2.7816831164 1.3833101207 C -2.4254201640 2.4240319073 0.9941551949 C -3.3995276316 1.8246685048 0.3214483257 C -3.9172705513 0.8494563283 -0.2107652667 C -3.8884033288 -0.3779905878 -0.8481956710 C -3.3328966005 -1.4118131716 -1.2093769611 C -2.3308016284 -2.2582197948 -1.4744734107 C -1.1783037483 -2.6914162984 -1.6384135083 C 0.1440027616 -2.8748124545 -1.6358484937 C 1.3304358163 -2.9392160149 -1.4432378566 C 2.5554265514 -2.6344703335 -1.0348550852 C 3.2935466957 -1.9252642830 -0.3934759732 C 3.7557171356 -0.8509356868 0.2484594924 C 3.8262842206 0.3088928248 0.6509457243 C 3.2974421106 1.4311590560 1.2307068758 C 2.4158245417 2.2484656081 1.5298543497 18 # ORCA AIMD Position Step 460, t=460.00 fs, E_Pot=-685.23518119 Hartree, Unit is Angstrom C 1.1737396612 2.6850624578 1.6655874694 C -0.0360146915 2.8234902075 1.6230608034 C -1.3399233316 2.7766633517 1.3900842259 C -2.4186002645 2.4239113978 1.0010424342 C -3.4032931591 1.8193243857 0.3180577077 C -3.9163279033 0.8540207640 -0.2112468852 C -3.8916474443 -0.3764308909 -0.8490674004 C -3.3389056352 -1.3998854752 -1.2145439921 C -2.3295438882 -2.2467060482 -1.4799161967 C -1.1745875109 -2.6935450265 -1.6474355120 C 0.1417899987 -2.8804963865 -1.6379893928 C 1.3237545275 -2.9429578256 -1.4434400448 C 2.5565307704 -2.6371055512 -1.0383890276 C 3.2988478977 -1.9229338914 -0.3953404789 C 3.7588436569 -0.8496530471 0.2520450754 C 3.8209578226 0.3022591819 0.6463935636 C 3.2984325481 1.4257308345 1.2322163779 C 2.4220962170 2.2523368604 1.5370720996 18 # ORCA AIMD Position Step 461, t=461.00 fs, E_Pot=-685.23399733 Hartree, Unit is Angstrom C 1.1748802547 2.6845395421 1.6701509429 C -0.0339838011 2.8218809329 1.6282437775 C -1.3441864520 2.7718785910 1.3971569880 C -2.4129146435 2.4239636334 1.0073901524 C -3.4072106536 1.8136503449 0.3149920701 C -3.9154631730 0.8572634640 -0.2126389638 C -3.8948849619 -0.3738483243 -0.8493064973 C -3.3449726434 -1.3877236781 -1.2195987766 C -2.3261299550 -2.2361364965 -1.4859157153 C -1.1736998197 -2.6946406600 -1.6561170670 C 0.1386405158 -2.8866552418 -1.6403655355 C 1.3179446486 -2.9469662154 -1.4438002363 C 2.5578069367 -2.6396086085 -1.0415708369 C 3.3044528602 -1.9207256556 -0.3973421182 C 3.7624022148 -0.8479954137 0.2554560097 C 3.8151855117 0.2962546639 0.6427687297 C 3.2985910835 1.4209421292 1.2336061080 C 2.4302803076 2.2544640483 1.5437006140 18 # ORCA AIMD Position Step 462, t=462.00 fs, E_Pot=-685.23339320 Hartree, Unit is Angstrom C 1.1753348847 2.6844580863 1.6749037342 C -0.0310144480 2.8205234212 1.6336685248 C -1.3472340518 2.7675383988 1.4047966311 C -2.4093754523 2.4237684421 1.0127258964 C -3.4106770818 1.8083821642 0.3127841085 C -3.9149665840 0.8587699827 -0.2151792035 C -3.8983434103 -0.3698991054 -0.8488181922 C -3.3506487139 -1.3759272114 -1.2247578557 C -2.3205795382 -2.2264765927 -1.4924734751 C -1.1760495093 -2.6945449907 -1.6644185358 C 0.1346073951 -2.8933060768 -1.6430068114 C 1.3133735513 -2.9512044795 -1.4442309965 C 2.5594035800 -2.6417099984 -1.0441789664 C 3.3100082077 -1.9189917586 -0.3997596235 C 3.7663454623 -0.8466561644 0.2584055410 C 3.8090370108 0.2915564815 0.6403423291 C 3.2978532089 1.4169013678 1.2349163813 C 2.4402677367 2.2548157042 1.5497140978 18 # ORCA AIMD Position Step 463, t=463.00 fs, E_Pot=-685.23428667 Hartree, Unit is Angstrom C 1.1754616131 2.6847255158 1.6798361543 C -0.0273396933 2.8194199840 1.6393197326 C -1.3484905581 2.7637787907 1.4131799124 C -2.4086539829 2.4230370069 1.0167230625 C -3.4132486902 1.8040684489 0.3118297911 C -3.9150568799 0.8583452444 -0.2189822378 C -3.9021784629 -0.3644358653 -0.8475875639 C -3.3555125848 -1.3650226718 -1.2302108106 C -2.3132965030 -2.2175227247 -1.4995267753 C -1.1815907203 -2.6932549826 -1.6723443315 C 0.1298362337 -2.9004567366 -1.6459119701 C 1.3101857435 -2.9556312418 -1.4446853890 C 2.5614209673 -2.6432009202 -1.0460454093 C 3.3152357883 -1.9180040635 -0.4028021962 C 3.7706314568 -0.8462085476 0.2606547364 C 3.8025857632 0.2886882224 0.6393200643 C 3.2963105774 1.4135772908 1.2361375547 C 2.4516618780 2.2535632348 1.5551576595 18 # ORCA AIMD Position Step 464, t=464.00 fs, E_Pot=-685.23642121 Hartree, Unit is Angstrom C 1.1758062644 2.6852127052 1.6849273203 C -0.0232813369 2.8185806887 1.6451724072 C -1.3478050860 2.7606199262 1.4223218093 C -2.4109161957 2.4216677290 1.0192697559 C -3.4147059410 1.8009720896 0.3123209098 C -3.9158316217 0.8561177203 -0.2239753199 C -3.9064344360 -0.3575894278 -0.8457142945 C -3.3592302607 -1.3553825689 -1.2360792166 C -2.3050425590 -2.2089263414 -1.5069491914 C -1.1898064552 -2.6909366432 -1.6799356137 C 0.1245539098 -2.9080934345 -1.6490474445 C 1.3083133276 -2.9601960110 -1.4451536227 C 2.5638710488 -2.6439654702 -1.0470833518 C 3.3199581983 -1.9179221438 -0.4065804825 C 3.7752215911 -0.8469896919 0.2620496813 C 3.7959151679 0.2878949377 0.6397980883 C 3.2942005520 1.4108094804 1.2372134711 C 2.4638114336 2.2510702848 1.5601411973 18 # ORCA AIMD Position Step 465, t=465.00 fs, E_Pot=-685.23840068 Hartree, Unit is Angstrom C 1.1769888400 2.6857763660 1.6901512501 C -0.0191809247 2.8180162013 1.6511978037 C -1.3455009458 2.7579540487 1.4320588364 C -2.4157778035 2.4197554037 1.0204942980 C -3.4150747645 1.7990341942 0.3142185366 C -3.9172479187 0.8525746269 -0.2298764362 C -3.9110310854 -0.3497969511 -0.8434301391 C -3.3616070615 -1.3471624653 -1.2423945859 C -2.2968624299 -2.2002225193 -1.5145645934 C -1.1997580120 -2.6879203504 -1.6872703060 C 0.1190389183 -2.9161808576 -1.6523528515 C 1.3075168363 -2.9648413954 -1.4456560576 C 2.5666555346 -2.6440006364 -1.0473047670 C 3.3241199966 -1.9187739090 -0.4110970568 C 3.7800804727 -0.8490271315 0.2625523196 C 3.7891219864 0.2890571719 0.6417243170 C 3.2918725898 1.4083367044 1.2380552832 C 2.4758949029 2.2478568148 1.5648327345 18 # ORCA AIMD Position Step 466, t=466.00 fs, E_Pot=-685.23880628 Hartree, Unit is Angstrom C 1.1795757503 2.6862841754 1.6954845697 C -0.0153224573 2.8177305220 1.6573734741 C -1.3422715616 2.7555718856 1.4420940776 C -2.4224193236 2.4175513097 1.0207278015 C -3.4145906857 1.7979202602 0.3172850712 C -3.9191465952 0.8484989059 -0.2362338495 C -3.9157863567 -0.3417542930 -0.8410812655 C -3.3626044678 -1.3402882981 -1.2491050252 C -2.2899433936 -2.1908770477 -1.5221760245 C -1.2102277058 -2.6846602927 -1.6944612445 C 0.1135821817 -2.9246703963 -1.6557550173 C 1.3074500136 -2.9695109379 -1.4462311757 C 2.5695631109 -2.6434186151 -1.0468219128 C 3.3277920696 -1.9204537374 -0.4162499812 C 3.7851727417 -0.8520477232 0.2622374122 C 3.7823161846 0.2916908313 0.6448995199 C 3.2897248878 1.4058542696 1.2385665535 C 2.4870524150 2.2445221012 1.5694382136 18 # ORCA AIMD Position Step 467, t=467.00 fs, E_Pot=-685.23740096 Hartree, Unit is Angstrom C 1.1839637678 2.6866359132 1.7009127684 C -0.0118692507 2.8177146434 1.6636878633 C -1.3389762943 2.7532188926 1.4520742059 C -2.4298019638 2.4153890397 1.0204201547 C -3.4136176124 1.7971410019 0.3211634571 C -3.9213090122 0.8448187141 -0.2425119719 C -3.9204617035 -0.3342988709 -0.8390798159 C -3.3623194455 -1.3345054446 -1.2560995184 C -2.2854157636 -2.1803671030 -1.5296034583 C -1.2199459954 -2.6816541859 -1.7016379909 C 0.1084551909 -2.9335094231 -1.6591794890 C 1.3077348646 -2.9741556012 -1.4469234299 C 2.5722844336 -2.6424308084 -1.0458326085 C 3.3311582464 -1.9227396178 -0.4218523426 C 3.7904596817 -0.8555687807 0.2612599531 C 3.7756224574 0.2950382269 0.6490115335 C 3.2881222659 1.4030925739 1.2386752635 C 2.4965171869 2.2416466283 1.5741696018 18 # ORCA AIMD Position Step 468, t=468.00 fs, E_Pot=-685.23534511 Hartree, Unit is Angstrom C 1.1903032390 2.6867772889 1.7064306440 C -0.0088339142 2.8179426471 1.6701399563 C -1.3364300792 2.7506521081 1.4616648059 C -2.4368884708 2.4136090301 1.0200440186 C -3.4125514187 1.7961877420 0.3254712296 C -3.9235189406 0.8424264242 -0.2481943697 C -3.9248152876 -0.3282564775 -0.8378352752 C -3.3609446212 -1.3294585543 -1.2632404723 C -2.2841098746 -2.1682977385 -1.5367236846 C -1.2278642865 -2.6793296809 -1.7089132298 C 0.1038853467 -2.9426460557 -1.6625593390 C 1.3080290741 -2.9787359411 -1.4477724540 C 2.5744442433 -2.6413137311 -1.0445897955 C 3.3344819465 -1.9253275005 -0.4276610374 C 3.7958948188 -0.8590327210 0.2598055921 C 3.7691811599 0.2982096114 0.6536885190 C 3.2873152986 1.3999023393 1.2383667518 C 2.5037248061 2.2396911855 1.5792039751 18 # ORCA AIMD Position Step 469, t=469.00 fs, E_Pot=-685.23420366 Hartree, Unit is Angstrom C 1.1984657180 2.6867054911 1.7120404900 C -0.0060894402 2.8183718088 1.6767327673 C -1.3352509060 2.7476803887 1.4705985282 C -2.4428042826 2.4125003266 1.0200176695 C -3.4117358085 1.7946446908 0.3298801443 C -3.9256095260 0.8420120318 -0.2528756136 C -3.9286465646 -0.3242881892 -0.8376825289 C -3.3587309815 -1.3247687733 -1.2703898946 C -2.2863355522 -2.1545259187 -1.5435038314 C -1.2333907445 -2.6779311827 -1.7163441657 C 0.1000405807 -2.9520276760 -1.6658406597 C 1.3080698550 -2.9832211239 -1.4488047753 C 2.5756494556 -2.6403626397 -1.0433603254 C 3.3380560795 -1.9278778617 -0.4334117519 C 3.8014211762 -0.8619341680 0.2580433442 C 3.7631439509 0.3003288136 0.6585533679 C 3.2873840787 1.3963173741 1.2377055305 C 2.5083864540 2.2389170604 1.5846455958 18 # ORCA AIMD Position Step 470, t=470.00 fs, E_Pot=-685.23470050 Hartree, Unit is Angstrom C 1.2080457589 2.6864702499 1.7177465249 C -0.0034137409 2.8189439116 1.6834613164 C -1.3357752116 2.7441878690 1.4786944505 C -2.4469270300 2.4122635159 1.0206524505 C -3.4114011473 1.7922620224 0.3341691648 C -3.9274882638 0.8439385344 -0.2563272500 C -3.9318248693 -0.3227653322 -0.8388200504 C -3.3559655163 -1.3200905627 -1.2774226945 C -2.2917698995 -2.1392532869 -1.5500147868 C -1.2365006935 -2.6774504958 -1.7239041370 C 0.0970194900 -2.9615904699 -1.6689813315 C 1.3076955447 -2.9875856220 -1.4500292648 C 2.5755529836 -2.6398371155 -1.0423778825 C 3.3421407120 -1.9300727579 -0.4388615532 C 3.8069709220 -0.8639102869 0.2560924833 C 3.7576664048 0.3006565147 0.6632708699 C 3.2882203495 1.3925722120 1.2368382472 C 2.5105162517 2.2393448313 1.5905004600 18 # ORCA AIMD Position Step 471, t=471.00 fs, E_Pot=-685.23627955 Hartree, Unit is Angstrom C 1.2184021702 2.6861689455 1.7235505290 C -0.0005511770 2.8195905740 1.6903058865 C -1.3380273435 2.7401405964 1.4858629638 C -2.4489334990 2.4129903518 1.0221238807 C -3.4116312508 1.7889924713 0.3382505233 C -3.9291449166 0.8481784888 -0.2585273816 C -3.9343094866 -0.3236949275 -0.8412719918 C -3.3529549635 -1.3151458712 -1.2842363739 C -2.2994934270 -2.1230353852 -1.5564199633 C -1.2376840992 -2.6776321012 -1.7314828516 C 0.0948411983 -2.9712530250 -1.6719526096 C 1.3068463719 -2.9918057898 -1.4514366015 C 2.5739236810 -2.6399028078 -1.0417935054 C 3.3468955667 -1.9316779259 -0.4438318007 C 3.8124649339 -0.8647945459 0.2540037712 C 3.7528909142 0.2986915520 0.6675873801 C 3.2895560831 1.3890624681 1.2359762275 C 2.5104263577 2.2407569864 1.5966680858 18 # ORCA AIMD Position Step 472, t=472.00 fs, E_Pot=-685.23768005 Hartree, Unit is Angstrom C 1.2287374963 2.6859390786 1.7294566668 C 0.0027290584 2.8202398004 1.6972359212 C -1.3417323107 2.7355813683 1.4921123483 C -2.4488112460 2.4146568933 1.0244627812 C -3.4123545650 1.7849883075 0.3421768513 C -3.9306480176 0.8543312118 -0.2596573521 C -3.9361600028 -0.3267120441 -0.8448860409 C -3.3500106161 -1.3097384528 -1.2907633861 C -2.3081829159 -2.1066859839 -1.5629480256 C -1.2377585889 -2.6780515499 -1.7389208212 C 0.0934399737 -2.9809234048 -1.6747423495 C 1.3055443410 -2.9958646520 -1.4530040147 C 2.5707061429 -2.6405885870 -1.0416404248 C 3.3523339333 -1.9325956191 -0.4482494422 C 3.8178224713 -0.8646332921 0.2517540722 C 3.7489200530 0.2942427815 0.6713682926 C 3.2910324082 1.3862474927 1.2353539131 C 2.5086789193 2.2427490902 1.6029647207 18 # ORCA AIMD Position Step 473, t=473.00 fs, E_Pot=-685.23780481 Hartree, Unit is Angstrom C 1.2381939026 2.6859460572 1.7354803925 C 0.0065930713 2.8208218777 1.7042176364 C -1.3463648691 2.7306177268 1.4975485654 C -2.4468302935 2.4171330652 1.0275674873 C -3.4133686138 1.7805657507 0.3461248441 C -3.9321342910 0.8617188962 -0.2600551480 C -3.9375311423 -0.3311550365 -0.8493688683 C -3.3474160935 -1.3037631066 -1.2969860101 C -2.3163812178 -2.0911181650 -1.5698565962 C -1.2376316724 -2.6782280868 -1.7460548840 C 0.0926683248 -2.9905127845 -1.6773553059 C 1.3038662479 -2.9997590532 -1.4547037538 C 2.5660499615 -2.6417693405 -1.0418213074 C 3.3583071923 -1.9328949707 -0.4521749525 C 3.8229849305 -0.8636712869 0.2492514066 C 3.7457920010 0.2874575853 0.6746224582 C 3.2922834502 1.3845327455 1.2351753913 C 2.5059875752 2.2448210128 1.6091699038 18 # ORCA AIMD Position Step 474, t=474.00 fs, E_Pot=-685.23643005 Hartree, Unit is Angstrom C 1.2459644540 2.6863631293 1.7416499824 C 0.0111099223 2.8212769757 1.7112219984 C -1.3512189403 2.7254053956 1.5023621840 C -2.4434809729 2.4202116595 1.0312346353 C -3.4143899550 1.7761312130 0.3503517184 C -3.9337804962 0.8695375999 -0.2601427258 C -3.9386581540 -0.3361827938 -0.8543415739 C -3.3453895720 -1.2972151663 -1.3029413098 C -2.3227431335 -2.0771923695 -1.5773957795 C -1.2380972013 -2.6777258269 -1.7527522795 C 0.0923144714 -2.9999421828 -1.6798128700 C 1.3019034269 -3.0035024005 -1.4565095203 C 2.5602878844 -2.6431897139 -1.0421292896 C 3.3645263476 -1.9327961904 -0.4557867693 C 3.8279207853 -0.8623048613 0.2463460271 C 3.7434748296 0.2787867268 0.6774995156 C 3.2930122729 1.3841846238 1.2355773238 C 2.5031060790 2.2464652971 1.6150683131 18 # ORCA AIMD Position Step 475, t=475.00 fs, E_Pot=-685.23429201 Hartree, Unit is Angstrom C 1.2513914882 2.6873478755 1.7480060169 C 0.0162359513 2.8215607778 1.7182260681 C -1.3554898689 2.7201278684 1.5068041326 C -2.4393869955 2.4236434210 1.0351966028 C -3.4151224072 1.7720913917 0.3551292276 C -3.9357662683 0.8770160902 -0.2603348411 C -3.9398259711 -0.3409058941 -0.8593980060 C -3.3440456789 -1.2901966378 -1.3087230590 C -2.3262180607 -2.0655952881 -1.5857742066 C -1.2397074149 -2.6762224285 -1.7589264027 C 0.0921273572 -3.0091464066 -1.6821474399 C 1.2997271185 -3.0071218133 -1.4584047796 C 2.5538800137 -2.6445127722 -1.0422888595 C 3.3706105953 -1.9326288314 -0.4593490000 C 3.8326314823 -0.8610140953 0.2428580503 C 3.7418774419 0.2689071685 0.6802591083 C 3.2930341351 1.3852819614 1.2366116567 C 2.5007146985 2.2472515246 1.6204833699 18 # ORCA AIMD Position Step 476, t=476.00 fs, E_Pot=-685.23262754 Hartree, Unit is Angstrom C 1.2540745416 2.6890156308 1.7545893889 C 0.0217934594 2.8216481972 1.7252136964 C -1.3583718948 2.7149754490 1.5111500872 C -2.4352069129 2.4271727174 1.0391724731 C -3.4153178113 1.7687792335 0.3606854592 C -3.9382374015 0.8835342675 -0.2609668583 C -3.9413337706 -0.3444906073 -0.8641589408 C -3.3433522487 -1.2829310186 -1.3144806562 C -2.3261730668 -2.0567501318 -1.5951259646 C -1.2427120291 -2.6735483556 -1.7645391435 C 0.0918422448 -3.0180697296 -1.6844002311 C 1.2973802395 -3.0106492372 -1.4603816221 C 2.5473265580 -2.6453852380 -1.0420132380 C 3.3761512244 -1.9327624485 -0.4631488523 C 3.8371350158 -0.8602960390 0.2385999430 C 3.7408703259 0.2586191944 0.6832247800 C 3.2923042247 1.3877055856 1.2382459063 C 2.4993140113 2.2468878648 1.6252973013 18 # ORCA AIMD Position Step 477, t=477.00 fs, E_Pot=-685.23245283 Hartree, Unit is Angstrom C 1.2539449900 2.6914172086 1.7614299886 C 0.0274584288 2.8215335857 1.7321668098 C -1.3591617290 2.7101240106 1.5156507516 C -2.4315224356 2.4305743933 1.0429159983 C -3.4148304185 1.7663768544 0.3671393283 C -3.9412642555 0.8887113689 -0.2622321851 C -3.9434479432 -0.3462486744 -0.8683110394 C -3.3431334102 -1.2757383112 -1.3203953620 C -2.3224625026 -2.0507758345 -1.6054862859 C -1.2470303383 -2.6697091914 -1.7695954764 C 0.0911978485 -3.0266511550 -1.6866136244 C 1.2948786183 -3.0141165587 -1.4624335191 C 2.5410967595 -2.6454947393 -1.0410539538 C 3.3807701107 -1.9335449928 -0.4674482250 C 3.8414613729 -0.8605802731 0.2334080196 C 3.7403090233 0.2487232264 0.6867296361 C 3.2909183099 1.3911532214 1.2403631767 C 2.4991378039 2.2452661338 1.6294715781 18 # ORCA AIMD Position Step 478, t=478.00 fs, E_Pot=-685.23388883 Hartree, Unit is Angstrom C 1.2513093601 2.6945172557 1.7685333927 C 0.0327628831 2.8212344254 1.7390569417 C -1.3573795958 2.7057087723 1.5204775286 C -2.4287271132 2.4336869837 1.0462636743 C -3.4136588256 1.7648701009 0.3744502397 C -3.9448100479 0.8924489838 -0.2641424550 C -3.9463432311 -0.3457302455 -0.8716440173 C -3.3431185784 -1.2689652161 -1.3266353311 C -2.3154577302 -2.0474698644 -1.6167717846 C -1.2522350184 -2.6649071704 -1.7741395586 C 0.0899700113 -3.0348174741 -1.6888219278 C 1.2922143503 -3.0175432777 -1.4645522850 C 2.5355569402 -2.6446246993 -1.0392468372 C 3.3841706015 -1.9352480981 -0.4724390274 C 3.8456337023 -0.8621311060 0.2271970597 C 3.7400634306 0.2398867638 0.6910389478 C 3.2891017545 1.3951714763 1.2427826486 C 2.5001146023 2.2424896569 1.6330467233 18 # ORCA AIMD Position Step 479, t=479.00 fs, E_Pot=-685.23602578 Hartree, Unit is Angstrom C 1.2468345410 2.6981943893 1.7758783060 C 0.0371251224 2.8207902936 1.7458467148 C -1.3528710628 2.7018022921 1.5256822938 C -2.4269388007 2.4364349639 1.0491740156 C -3.4119476790 1.7640523209 0.3824144651 C -3.9487304321 0.8949228726 -0.2665284824 C -3.9500538199 -0.3427942268 -0.8740859838 C -3.3430168553 -1.2628956855 -1.3333142436 C -2.3060335395 -2.0463150364 -1.6287842233 C -1.2575609192 -2.6595491848 -1.7782548153 C 0.0879925496 -3.0424847627 -1.6910486452 C 1.2893733451 -3.0209312506 -1.4667203347 C 2.5309071338 -2.6426955479 -1.0365452622 C 3.3861862553 -1.9380162393 -0.4782071126 C 3.8496567950 -0.8649772125 0.2199940724 C 3.7400349501 0.2325284738 0.6962917530 C 3.2871897405 1.3991977441 1.2452768786 C 2.5018790019 2.2388651089 1.6361410094 18 # ORCA AIMD Position Step 480, t=480.00 fs, E_Pot=-685.23753384 Hartree, Unit is Angstrom C 1.2414397098 2.7022672675 1.7834293461 C 0.0399327520 2.8202567741 1.7525016897 C -1.3458496723 2.6984008461 1.5311860861 C -2.4259717639 2.4388350179 1.0517424874 C -3.4099513607 1.7635769626 0.3907125971 C -3.9528039025 0.8965257737 -0.2690816874 C -3.9544512790 -0.3376365031 -0.8757251521 C -3.3426026673 -1.2576570750 -1.3404603344 C -2.2954632368 -2.0465373072 -1.6412510162 C -1.2619732714 -2.6542166453 -1.7820631504 C 0.0851793679 -3.0495746737 -1.6933054975 C 1.2863432077 -3.0242673577 -1.4689120791 C 2.5271317688 -2.6397872012 -1.0330370617 C 3.3868201796 -1.9418364834 -0.4847173602 C 3.8535140779 -0.8688849628 0.2119485380 C 3.7401672573 0.2267433847 0.7024724925 C 3.2855795665 1.4026272974 1.2476019087 C 2.5038535441 2.2348457628 1.6389353846 18 # ORCA AIMD Position Step 481, t=481.00 fs, E_Pot=-685.23766260 Hartree, Unit is Angstrom C 1.2361159481 2.7065312155 1.7911500650 C 0.0406615591 2.8196967178 1.7590040157 C -1.3368549588 2.6954301340 1.5368021031 C -2.4253943089 2.4409754379 1.0541741748 C -3.4079675264 1.7630442786 0.3989874856 C -3.9567814791 0.8977702230 -0.2714252293 C -3.9592645890 -0.3307450998 -0.8767941827 C -3.3417691397 -1.2531775629 -1.3480117814 C -2.2852103520 -2.0472308705 -1.6538811013 C -1.2643245695 -2.6495805333 -1.7857106343 C 0.0815381386 -3.0560282105 -1.6955906940 C 1.2831164480 -3.0275260064 -1.4710955404 C 2.5239848396 -2.6361380217 -1.0289384506 C 3.3862566029 -1.9465310528 -0.4918165648 C 3.8571686147 -0.8734065432 0.2033110564 C 3.7404496721 0.2223115677 0.7094152688 C 3.2846605479 1.4049052965 1.2495393399 C 2.5053837602 2.2309328230 1.6416358987 18 # ORCA AIMD Position Step 482, t=482.00 fs, E_Pot=-685.23680139 Hartree, Unit is Angstrom C 1.2317261240 2.7107980845 1.7990093389 C 0.0390062010 2.8191679518 1.7653595523 C -1.3266507771 2.6927712821 1.5422775937 C -2.4246492682 2.4429743075 1.0567281283 C -3.4062640369 1.7620938383 0.4069189784 C -3.9604335410 0.8991789039 -0.2731853042 C -3.9641285850 -0.3227947094 -0.8776265184 C -3.3405372883 -1.2492118966 -1.3558329899 C -2.2766573214 -2.0475253178 -1.6664184239 C -1.2635866137 -2.6462702384 -1.7893379055 C 0.0771747554 -3.0618116668 -1.6978922143 C 1.2796949459 -3.0306745513 -1.4732320280 C 2.5210168547 -2.6321184220 -1.0245693660 C 3.3848437219 -1.9517747415 -0.4992493313 C 3.8605682444 -0.8779764671 0.1943883355 C 3.7409092971 0.2187846685 0.7168452473 C 3.2847325240 1.4056156905 1.2509344339 C 2.5058851453 2.2275609948 1.6444266627 18 # ORCA AIMD Position Step 483, t=483.00 fs, E_Pot=-685.23601988 Hartree, Unit is Angstrom C 1.2288373493 2.7149236525 1.8069794118 C 0.0349966680 2.8187134145 1.7716001995 C -1.3161064099 2.6902900413 1.5473403159 C -2.4231969549 2.4449310369 1.0596497102 C -3.4050201147 1.7604792681 0.4142798631 C -3.9635804422 0.9011893606 -0.2740490131 C -3.9686509812 -0.3145154371 -0.8785931614 C -3.3390234220 -1.2454115393 -1.3637454598 C -2.2708096324 -2.0467696801 -1.6786825880 C -1.2591283573 -2.6447125942 -1.7930461817 C 0.0722888649 -3.0669183545 -1.7001890353 C 1.2760961254 -3.0336775045 -1.4752772033 C 2.5176390496 -2.6281827411 -1.0203136745 C 3.3830481115 -1.9571358003 -0.5066883277 C 3.8636515982 -0.8820232300 0.1854945615 C 3.7415975639 0.2156086259 0.7244312689 C 3.2859332180 1.4045535111 1.2517290861 C 2.5049652242 2.2249982942 1.6474228607 18 # ORCA AIMD Position Step 484, t=484.00 fs, E_Pot=-685.23601761 Hartree, Unit is Angstrom C 1.2276448868 2.7188168758 1.8150324941 C 0.0290442878 2.8183610126 1.7777812308 C -1.3061036939 2.6878597480 1.5517361962 C -2.4206202352 2.4468974568 1.0631187141 C -3.4042922224 1.7581064680 0.4209669692 C -3.9661143035 0.9040886156 -0.2738130122 C -3.9724610181 -0.3065892141 -0.8800410096 C -3.3373979682 -1.2413942387 -1.3715575819 C -2.2680906254 -2.0446668711 -1.6905802726 C -1.2509345997 -2.6450059216 -1.7968796338 C 0.0671864561 -3.0713701763 -1.7024473999 C 1.2723394484 -3.0365001565 -1.4771884973 C 2.5132226712 -2.6248052924 -1.0165635362 C 3.3813860850 -1.9621314767 -0.5137796395 C 3.8663531443 -0.8850602126 0.1769140804 C 3.7425757674 0.2122304198 0.7318307706 C 3.2881924800 1.4017669412 1.2519825287 C 2.5024994016 2.2232854734 1.6506363795 18 # ORCA AIMD Position Step 485, t=485.00 fs, E_Pot=-685.23653215 Hartree, Unit is Angstrom C 1.2279722758 2.7224372433 1.8231323123 C 0.0219135208 2.8181239629 1.7839770959 C -1.2974360277 2.6853836042 1.5552605732 C -2.4167161474 2.4488476720 1.0672107133 C -3.4039961529 1.7550542629 0.4270102845 C -3.9680014007 0.9079644549 -0.2724058905 C -3.9752629044 -0.2995368277 -0.8822384270 C -3.3358290547 -1.2368307548 -1.3790993775 C -2.2682503886 -2.0413264805 -1.7020990315 C -1.2397077987 -2.6468588663 -1.8008202043 C 0.0622416934 -3.0752183845 -1.7046294493 C 1.2684708942 -3.0391128498 -1.4789216989 C 2.5072230564 -2.6223944944 -1.0136562816 C 3.3803212530 -1.9663152142 -0.5201997796 C 3.8686070197 -0.8867544271 0.1688672658 C 3.7438993122 0.2082020976 0.7387410261 C 3.2912428896 1.3975336754 1.2518582851 C 2.4986339315 2.2222362772 1.6539747365 18 # ORCA AIMD Position Step 486, t=486.00 fs, E_Pot=-685.23674868 Hartree, Unit is Angstrom C 1.2293671824 2.7257850157 1.8312383660 C 0.0145953884 2.8180075123 1.7902758352 C -1.2907287074 2.6828041942 1.5577831602 C -2.4115272958 2.4506781132 1.0718859525 C -3.4039200511 1.7515538260 0.4325629431 C -3.9692803356 0.9127037506 -0.2698947026 C -3.9768620013 -0.2936623611 -0.8853424056 C -3.3344402110 -1.2314925716 -1.3862494606 C -2.2705066449 -2.0371787547 -1.7132794210 C -1.2267336448 -2.6496657330 -1.8048160096 C 0.0578670885 -3.0785473233 -1.7066977677 C 1.2645641967 -3.0414967332 -1.4804354918 C 2.4993088932 -2.6212033866 -1.0118022225 C 3.3801519147 -1.9693716570 -0.5257293251 C 3.8703589419 -0.8869594866 0.1614889849 C 3.7456038876 0.2032455219 0.7449369668 C 3.2946695496 1.3922919192 1.2515926972 C 2.4937352443 2.2214859663 1.6572646054 18 # ORCA AIMD Position Step 487, t=487.00 fs, E_Pot=-685.23606926 Hartree, Unit is Angstrom C 1.2312389825 2.7288864203 1.8393129204 C 0.0081203421 2.8180147948 1.7967719464 C -1.2863615383 2.6801089589 1.5592648293 C -2.4053281252 2.4522222548 1.0770032667 C -3.4037643449 1.7479452450 0.4378703653 C -3.9700490030 0.9180155899 -0.2664673142 C -3.9771734999 -0.2890294530 -0.8893909656 C -3.3332835465 -1.2252746199 -1.3929497180 C -2.2738114894 -2.0328097294 -1.7241866340 C -1.2135931858 -2.6526643119 -1.8088153752 C 0.0544650827 -3.0814711430 -1.7086237067 C 1.2607126002 -3.0436505134 -1.4816964554 C 2.4894537011 -2.6212667180 -1.0110391153 C 3.3809320896 -1.9711810124 -0.5302981240 C 3.8715669015 -0.8857209310 0.1548148761 C 3.7476996463 0.1972767931 0.7502980955 C 3.2979971165 1.3865422533 1.2514477418 C 2.4882983217 2.2205743489 1.6602937581 18 # ORCA AIMD Position Step 488, t=488.00 fs, E_Pot=-685.23451984 Hartree, Unit is Angstrom C 1.2329948901 2.7317788385 1.8473275846 C 0.0033838190 2.8181481769 1.8035528774 C -1.2844151881 2.6773329753 1.5597675805 C -2.3985843392 2.4532748584 1.0823428949 C -3.4031989359 1.7446091563 0.4432214472 C -3.9704401892 0.9235073581 -0.2623857590 C -3.9762141884 -0.2854934646 -0.8943153795 C -3.3323202210 -1.2182044721 -1.3992173104 C -2.2771173649 -2.0288006792 -1.7348854532 C -1.2018684446 -2.6550909476 -1.8127880629 C 0.0523693025 -3.0841228126 -1.7103942829 C 1.2570253631 -3.0455939214 -1.4826822405 C 2.4779644069 -2.6223888751 -1.0112227488 C 3.3824438995 -1.9718416923 -0.5340011323 C 3.8722066079 -0.8832508307 0.1487860075 C 3.7501697809 0.1904062102 0.7548158125 C 3.3007633902 1.3807580690 1.2516708823 C 2.4828518830 2.2190270747 1.6628516748 18 # ORCA AIMD Position Step 489, t=489.00 fs, E_Pot=-685.23264973 Hartree, Unit is Angstrom C 1.2341488385 2.7344960165 1.8552642979 C 0.0010039835 2.8184071463 1.8106838079 C -1.2846430423 2.6745601928 1.5594538602 C -2.3918961177 2.4536168059 1.0876364977 C -3.4019255709 1.7418958963 0.4488891268 C -3.9705885733 0.9287618321 -0.2579307339 C -3.9740839061 -0.2827463530 -0.8999631724 C -3.3314211927 -1.2104329765 -1.4051408620 C -2.2795591911 -2.0256187575 -1.7454242275 C -1.1929002440 -2.6563029279 -1.8167296938 C 0.0517755671 -3.0866312359 -1.7120190602 C 1.2536155869 -3.0473679957 -1.4833832431 C 2.4654360609 -2.6241862965 -1.0120617805 C 3.3842446149 -1.9716308954 -0.5370650251 C 3.8722698019 -0.8798902062 0.1432626812 C 3.7529732233 0.1829145756 0.7585857652 C 3.3025785261 1.3753175985 1.2524638280 C 2.4778780226 2.2164224156 1.6647606635 18 # ORCA AIMD Position Step 490, t=490.00 fs, E_Pot=-685.23119000 Hartree, Unit is Angstrom C 1.2343937370 2.7370551129 1.8631122847 C 0.0012543152 2.8187869607 1.8181951571 C -1.2865036995 2.6719175422 1.5585726870 C -2.3859282033 2.4530416663 1.0925994657 C -3.3997350481 1.7400562947 0.4550704621 C -3.9705960366 0.9334194569 -0.2533437511 C -3.9709390824 -0.2803818517 -0.9061266920 C -3.3303832710 -1.2022108250 -1.4108668264 C -2.2805523619 -2.0235618287 -1.7558243161 C -1.1876313841 -2.6558511666 -1.8206555191 C 0.0526905323 -3.0890959593 -1.7135329271 C 1.2505799202 -3.0490340637 -1.4838058289 C 2.4526634212 -2.6261611399 -1.0131736397 C 3.3857569327 -1.9709361231 -0.5397943337 C 3.8717614210 -0.8760538622 0.1380543420 C 3.7560498712 0.1752056284 0.7617813061 C 3.3031583777 1.3704693021 1.2539665727 C 2.4737563330 2.2124379579 1.6658948273 18 # ORCA AIMD Position Step 491, t=491.00 fs, E_Pot=-685.23068825 Hartree, Unit is Angstrom C 1.2336610890 2.7394439673 1.8708599859 C 0.0040354904 2.8192782932 1.8260720979 C -1.2892309769 2.6695651314 1.5574336072 C -2.3813329665 2.4513787076 1.0969642927 C -3.3965522751 1.7392017379 0.4618424316 C -3.9705065408 0.9372287781 -0.2487854505 C -3.9669669360 -0.2779571985 -0.9125708531 C -3.3289530291 -1.1938626703 -1.4165771297 C -2.2798210926 -2.0227411120 -1.7660743159 C -1.1865213484 -2.6535191495 -1.8245862864 C 0.0548888641 -3.0915617326 -1.7149993707 C 1.2479966248 -3.0506675017 -1.4839678030 C 2.4405244851 -2.6277867402 -1.0141534152 C 3.3863780242 -1.9701690027 -0.5425030533 C 3.8706959723 -0.8721832956 0.1329481565 C 3.7593257987 0.1677508092 0.7646198080 C 3.3023419951 1.3663224591 1.2562492674 C 2.4707193869 2.2068845789 1.6661929502 18 # ORCA AIMD Position Step 492, t=492.00 fs, E_Pot=-685.23129669 Hartree, Unit is Angstrom C 1.2321452417 2.7416127044 1.8784866077 C 0.0089028535 2.8198693706 1.8342504505 C -1.2919663938 2.6676758343 1.5563638660 C -2.3786480343 2.4485214850 1.1005223319 C -3.3924583195 1.7392760476 0.4691300206 C -3.9702938293 0.9400769141 -0.2443172506 C -3.9623607306 -0.2750486213 -0.9190551362 C -3.3268624605 -1.1857516925 -1.4224616257 C -2.2774075773 -2.0230814947 -1.7761237328 C -1.1895151225 -2.6493360243 -1.8285382469 C 0.0579124036 -3.0940072170 -1.7165063632 C 1.2459240897 -3.0523496409 -1.4838960996 C 2.4298762959 -2.6285822860 -1.0146284879 C 3.3855755897 -1.9696948565 -0.5454609123 C 3.8690933559 -0.8686935722 0.1277460473 C 3.7627193140 0.1610275917 0.7673224668 C 3.3001070070 1.3628417220 1.2593060450 C 2.4688225041 2.1997365297 1.6656679570 18 # ORCA AIMD Position Step 493, t=493.00 fs, E_Pot=-685.23267580 Hartree, Unit is Angstrom C 1.2302952810 2.7434716596 1.8859595913 C 0.0151403116 2.8205518632 1.8426247279 C -1.2939446429 2.6663992285 1.5556454105 C -2.3781700227 2.4444613126 1.1031766291 C -3.3876919111 1.7400598042 0.4767118078 C -3.9698655176 0.9419921685 -0.2399035589 C -3.9572916698 -0.2713137888 -0.9253624452 C -3.3238713425 -1.1782240788 -1.4286892557 C -2.2736837127 -2.0243159901 -1.7858863436 C -1.1960437068 -2.6435841652 -1.8325222076 C 0.0611410954 -3.0963500971 -1.7181529944 C 1.2443928623 -3.0541555363 -1.4836233082 C 2.4214361337 -2.6281817253 -1.0143102229 C 3.3829698649 -1.9697744779 -0.5488536755 C 3.8669752110 -0.8659092557 0.1223048749 C 3.7661505418 0.1554377131 0.7700672274 C 3.2965845181 1.3598459783 1.2630518972 C 2.4679220317 2.1911559895 1.6644168888 18 # ORCA AIMD Position Step 494, t=494.00 fs, E_Pot=-685.23409813 Hartree, Unit is Angstrom C 1.2287562443 2.7449013744 1.8932401564 C 0.0218633167 2.8213244941 1.8510671651 C -1.2946503475 2.6658299622 1.5554603629 C -2.3798516845 2.4393086939 1.1049856515 C -3.3826204209 1.7412069854 0.4842570653 C -3.9690864238 0.9431091084 -0.2354399292 C -3.9518771849 -0.2665366379 -0.9313298269 C -3.3198093640 -1.1715461985 -1.4353814144 C -2.2693402247 -2.0259923707 -1.7952559084 C -1.2050798126 -2.6367811147 -1.8365475842 C 0.0638938651 -3.0984656015 -1.7200356389 C 1.2434097303 -3.0561425478 -1.4831799952 C 2.4156702411 -2.6263877175 -1.0130366467 C 3.3783910407 -1.9705166456 -0.5527532446 C 3.8643611468 -0.8640208122 0.1165592633 C 3.7695496483 0.1512391750 0.7729535782 C 3.2920581526 1.3570158738 1.2673271724 C 2.4676795266 2.1814865194 1.6626199499 18 # ORCA AIMD Position Step 495, t=495.00 fs, E_Pot=-685.23483838 Hartree, Unit is Angstrom C 1.2282484352 2.7457710886 1.9002909090 C 0.0281656347 2.8221942464 1.8594516186 C -1.2939100481 2.6659871961 1.5558610269 C -2.3832691643 2.4332944422 1.1061762924 C -3.3776889157 1.7423041115 0.4913854419 C -3.9678115134 0.9436144781 -0.2307946006 C -3.9461550619 -0.2606547226 -0.9368745358 C -3.3146102983 -1.1658475047 -1.4425914502 C -2.2653265562 -2.0275101346 -1.8041280149 C -1.2152662218 -2.6296248889 -1.8406279475 C 0.0655573366 -3.1002116182 -1.7222311915 C 1.2429512138 -3.0583416860 -1.4825889774 C 2.4127090631 -2.6232080953 -1.0108017092 C 3.3719153026 -1.9718491008 -0.5571032242 C 3.8612643152 -0.8630597050 0.1105348122 C 3.7728643522 0.1485015840 0.7759782463 C 3.2869391136 1.3539208174 1.2719149530 C 2.4676036352 2.1712144206 1.6605246713 18 # ORCA AIMD Position Step 496, t=496.00 fs, E_Pot=-685.23463568 Hartree, Unit is Angstrom C 1.2294081474 2.7459620188 1.9070798894 C 0.0332809156 2.8231715682 1.8676728133 C -1.2918831533 2.6668158515 1.5567783594 C -2.3876865010 2.4267457876 1.1071145773 C -3.3733552102 1.7429386534 0.4977301987 C -3.9659202820 0.9436868044 -0.2258550631 C -3.9400749626 -0.2537601258 -0.9420029955 C -3.3083305170 -1.1610889361 -1.4502933992 C -2.2627139257 -2.0282032439 -1.8124187144 C -1.2251155735 -2.6228967819 -1.8447837122 C 0.0656968628 -3.1014513828 -1.7247815165 C 1.2429501926 -3.0607533648 -1.4818653898 C 2.4123048927 -2.6188727064 -1.0077677228 C 3.3638788122 -1.9735054808 -0.5617140228 C 3.8576904815 -0.8629054720 0.1043422675 C 3.7760626987 0.1470996824 0.7790341623 C 3.2817158560 1.3500727964 1.2765699256 C 2.4671251544 2.1609001166 1.6584162830 18 # ORCA AIMD Position Step 497, t=497.00 fs, E_Pot=-685.23393299 Hartree, Unit is Angstrom C 1.2326274300 2.7453894141 1.9135820689 C 0.0367231601 2.8242627927 1.8756556802 C -1.2889663318 2.6682069812 1.5580597380 C -2.3921966094 2.4200380270 1.1082414527 C -3.3700228364 1.7427704882 0.5029959402 C -3.9633456067 0.9434393515 -0.2205667596 C -3.9335092823 -0.2460684881 -0.9468003608 C -3.3011505671 -1.1570687409 -1.4583821803 C -2.2624881712 -2.0274668164 -1.8200807499 C -1.2332585236 -2.6173298325 -1.8490384051 C 0.0641224511 -3.1020679813 -1.7276871405 C 1.2432806603 -3.0633508351 -1.4810194222 C 2.4138415892 -2.6138266530 -1.0042586913 C 3.3548716166 -1.9750341411 -0.5662713410 C 3.8536407401 -0.8633186420 0.0981625879 C 3.7791305957 0.1467478553 0.7819259910 C 3.2768782114 1.3450019286 1.2810542853 C 2.4656980721 2.1510899941 1.6565771249 18 # ORCA AIMD Position Step 498, t=498.00 fs, E_Pot=-685.23354641 Hartree, Unit is Angstrom C 1.2379408556 2.7440202878 1.9197776470 C 0.0383709266 2.8254627412 1.8833557168 C -1.2856634795 2.6700252186 1.5595202532 C -2.3958932173 2.4135379109 1.1099918651 C -3.3679777571 1.7415905633 0.5070090079 C -3.9600909557 0.9428852775 -0.2149641348 C -3.9262870957 -0.2378735596 -0.9514023975 C -3.2933568968 -1.1534532238 -1.4666893747 C -2.2652960476 -2.0249095042 -1.8271117179 C -1.2387123514 -2.6134586289 -1.8534102396 C 0.0609029303 -3.1019741240 -1.7309042732 C 1.2437501484 -3.0660856449 -1.4800646693 C 2.4164017974 -2.6086939441 -1.0007277961 C 3.3456934452 -1.9758348994 -0.5703628864 C 3.8491194955 -0.8639938710 0.0922166851 C 3.7820663780 0.1470575080 0.7844036315 C 3.2728283688 1.3383507381 1.2851821742 C 2.4629120080 2.1422171912 1.6552381364 18 # ORCA AIMD Position Step 499, t=499.00 fs, E_Pot=-685.23401386 Hartree, Unit is Angstrom C 1.2449921395 2.7418838769 1.9256507278 C 0.0384675717 2.8267496105 1.8907514985 C -1.2824619476 2.6721352034 1.5609891899 C -2.3980280902 2.4075475979 1.1127173381 C -3.3673349464 1.7393677330 0.5097533467 C -3.9562387060 0.9419211672 -0.2091865233 C -3.9182384061 -0.2294943947 -0.9559597035 C -3.2853157851 -1.1498263250 -1.4750022846 C -2.2712255023 -2.0204847235 -1.8335555282 C -1.2410978814 -2.6114951394 -1.8579057429 C 0.0563350299 -3.1011190454 -1.7343500829 C 1.2441075672 -3.0688964541 -1.4790248262 C 2.4189053302 -2.6041967582 -0.9976939643 C 3.3372530164 -1.9752416333 -0.5735343088 C 3.8441462587 -0.8646142768 0.0867332939 C 3.7848737249 0.1476047231 0.7862028929 C 3.2697970953 1.3299633901 1.2888564003 C 2.4585929830 2.1345159549 1.6545370717 18 # ORCA AIMD Position Step 500, t=500.00 fs, E_Pot=-685.23525534 Hartree, Unit is Angstrom C 1.2530921484 2.7390733939 1.9311911323 C 0.0375370794 2.8280856391 1.8978348035 C -1.2797365080 2.6744241102 1.5623449396 C -2.3981293596 2.4022595879 1.1166270407 C -3.3680050624 1.7362701279 0.5113879724 C -3.9519455214 0.9403350873 -0.2034746336 C -3.9092377135 -0.2212224496 -0.9606037979 C -3.2774371499 -1.1457485362 -1.4830907123 C -2.2797297392 -2.0145373206 -1.8394981941 C -1.2407072721 -2.6112864472 -1.8625186827 C 0.0508789714 -3.0994924259 -1.7379146666 C 1.2440676321 -3.0717182186 -1.4779365100 C 2.4203117272 -2.6010268583 -0.9956490023 C 3.3304000756 -1.9726532782 -0.5753762530 C 3.8387609443 -0.8648980889 0.0819195950 C 3.7875596082 0.1479943763 0.7870885954 C 3.2677947638 1.3199383766 1.2920862994 C 2.4528632534 2.1279696831 1.6544952768 18 # ORCA AIMD Position Step 501, t=501.00 fs, E_Pot=-685.23676564 Hartree, Unit is Angstrom C 1.2613475651 2.7357363669 1.9363989190 C 0.0362433268 2.8294228149 1.9046033938 C -1.2776821953 2.6768173872 1.5635376021 C -2.3960632437 2.3977301481 1.1217583259 C -3.3696992184 1.7326485960 0.5122349407 C -3.9474220550 0.9378401424 -0.1981426733 C -3.8992347454 -0.2132750816 -0.9654217275 C -3.2701242028 -1.1408172989 -1.4907412600 C -2.2897523950 -2.0077308055 -1.8450592794 C -1.2383790094 -2.6123792107 -1.8672340889 C 0.0450706133 -3.0971243273 -1.7414794224 C 1.2433509346 -3.0744919708 -1.4768469064 C 2.4198615262 -2.5996846584 -0.9949449073 C 3.3257102120 -1.9676956365 -0.5756327870 C 3.8330281283 -0.8646346496 0.0779341020 C 3.7901304004 0.1479198678 0.7868935537 C 3.2666168941 1.3086136967 1.2949812338 C 2.4461296259 2.1223156739 1.6550219121 18 # ORCA AIMD Position Step 502, t=502.00 fs, E_Pot=-685.23798404 Hartree, Unit is Angstrom C 1.2688206298 2.7320526144 1.9412884828 C 0.0352388250 2.8307100757 1.9110571280 C -1.2762820095 2.6792886478 1.5645971617 C -2.3920296259 2.3938796163 1.1279844254 C -3.3719829812 1.7289734853 0.5127276213 C -3.9428953729 0.9341330119 -0.1935233989 C -3.8882681798 -0.2057627562 -0.9704437156 C -3.2637166928 -1.1347270639 -1.4977945106 C -2.2999915489 -2.0008887397 -1.8503781479 C -1.2352418393 -2.6141585639 -1.8720353199 C 0.0394270017 -3.0940784119 -1.7449361729 C 1.2417264282 -3.0771723922 -1.4758068552 C 2.4172725508 -2.6003427315 -0.9957028019 C 3.3233032990 -1.9603589799 -0.5742913763 C 3.8270395258 -0.8637042565 0.0748648728 C 3.7925901363 0.1472119344 0.7855490677 C 3.2659023836 1.2964883414 1.2977209136 C 2.4389984569 2.1171115458 1.6559444515 18 # ORCA AIMD Position Step 503, t=503.00 fs, E_Pot=-685.23862714 Hartree, Unit is Angstrom C 1.2746757069 2.7282030088 1.9458883187 C 0.0350434525 2.8319026823 1.9171910674 C -1.2753170320 2.6818619467 1.5656293480 C -2.3864970807 2.3905214981 1.1350512884 C -3.3743683525 1.7257356224 0.5133223469 C -3.9385623854 0.9289725617 -0.1898924248 C -3.8764598933 -0.1986776712 -0.9756432659 C -3.2584402100 -1.1273251622 -1.5041740927 C -2.3091824888 -1.9948202713 -1.8555952498 C -1.2324436912 -2.6159967488 -1.8769086785 C 0.0343693394 -3.0904379557 -1.7482088885 C 1.2390443171 -3.0797281147 -1.4748581556 C 2.4127905153 -2.6028003164 -0.9977856343 C 3.3227964605 -1.9510415375 -0.5716111968 C 3.8208974860 -0.8620825967 0.0727273890 C 3.7949434749 0.1458626637 0.7830975091 C 3.2652278548 1.2841169146 1.3005082762 C 2.4321561620 2.1118354662 1.6570576059 18 # ORCA AIMD Position Step 504, t=504.00 fs, E_Pot=-685.23868054 Hartree, Unit is Angstrom C 1.2782926888 2.7243439821 1.9502309698 C 0.0359741213 2.8329676193 1.9229951238 C -1.2744109683 2.6845998476 1.5667983869 C -2.3800999742 2.3874093452 1.1426297237 C -3.3764183855 1.7233304773 0.5144059970 C -3.9345383731 0.9222729936 -0.1874010916 C -3.8640153884 -0.1919129914 -0.9809413505 C -3.2543561840 -1.1186504977 -1.5099154488 C -2.3163057065 -1.9901727842 -1.8608237324 C -1.2309493536 -2.6173676823 -1.8818463310 C 0.0301646657 -3.0862928253 -1.7512514142 C 1.2352504636 -3.0821421025 -1.4740340884 C 2.4070806300 -2.6065524400 -1.0008526135 C 3.3234088364 -1.9404778639 -0.5680667360 C 3.8147229408 -0.8598353185 0.0714626752 C 3.7971902221 0.1440272929 0.7796948400 C 3.2641898238 1.2720144440 1.3035287197 C 2.4262403305 2.1059893260 1.6581679733 18 # ORCA AIMD Position Step 505, t=505.00 fs, E_Pot=-685.23842299 Hartree, Unit is Angstrom C 1.2793434787 2.7205768001 1.9543446132 C 0.0381231934 2.8338891479 1.9284524247 C -1.2731156723 2.6875883478 1.5682933558 C -2.3735225843 2.3842861052 1.1503742312 C -3.3778271462 1.7219721850 0.5162134798 C -3.9308278639 0.9141663156 -0.1860128526 C -3.8511959945 -0.1852914187 -0.9862273898 C -3.2513446656 -1.1089520550 -1.5151651384 C -2.3207158223 -1.9873468794 -1.8661364316 C -1.2314230225 -2.6179061364 -1.8868439720 C 0.0269111097 -3.0817270033 -1.7540544181 C 1.2303919107 -3.0844040570 -1.4733473839 C 2.4010204260 -2.6109305685 -1.0044543888 C 3.3241589995 -1.9295950076 -0.5642556502 C 3.8086442275 -0.8570992357 0.0709546474 C 3.7993274100 0.1419988847 0.7755867032 C 3.2624709859 1.2605885257 1.3069211416 C 2.4217322071 2.0991866114 1.6591369168 18 # ORCA AIMD Position Step 506, t=506.00 fs, E_Pot=-685.23824741 Hartree, Unit is Angstrom C 1.2778259649 2.7169210110 1.9582442896 C 0.0413743637 2.8346725675 1.9335380187 C -1.2710185029 2.6909071535 1.5702940450 C -2.3673708434 2.3809334189 1.1579799568 C -3.3784657819 1.7216482285 0.5187899663 C -3.9273191455 0.9050380344 -0.1854797122 C -3.8382932169 -0.1786098270 -0.9913837948 C -3.2491210036 -1.0986758353 -1.5201719967 C -2.3221714261 -1.9864718262 -1.8715542518 C -1.2341872404 -2.6174263595 -1.8918998676 C 0.0245449227 -3.0768098746 -1.7566423323 C 1.2246022540 -3.0865028612 -1.4727932682 C 2.3955079417 -2.6152442039 -1.0081262968 C 3.3240532124 -1.9193659472 -0.5608026238 C 3.8027917789 -0.8540525833 0.0710533559 C 3.8013533579 0.1401621291 0.7710803124 C 3.2598675980 1.2501111880 1.3107732246 C 2.4188921671 2.0912152676 1.6598916107 18 # ORCA AIMD Position Step 507, t=507.00 fs, E_Pot=-685.23829692 Hartree, Unit is Angstrom C 1.2740703987 2.7133238336 1.9619200835 C 0.0454235314 2.8353419758 1.9382311852 C -1.2678471545 2.6946096602 1.5729248180 C -2.3620725357 2.3772027561 1.1652276268 C -3.3783717024 1.7221404720 0.5220008494 C -3.9238107092 0.8954941815 -0.1853675946 C -3.8256096680 -0.1716798892 -0.9963125126 C -3.2472730098 -1.0884149024 -1.5252567395 C -2.3208179712 -1.9874041955 -1.8770465285 C -1.2392151955 -2.6159321467 -1.8970121359 C 0.0228647660 -3.0715908408 -1.7590611244 C 1.2180890966 -3.0884256607 -1.4723472534 C 2.3912942135 -2.6188884881 -1.0114659294 C 3.3222419260 -1.9106685907 -0.5582638250 C 3.7972835244 -0.8509031556 0.0715843961 C 3.8032738535 0.1389214939 0.7665068626 C 3.2563134602 1.2407231393 1.3151014293 C 2.4177299906 2.0820464262 1.6604511734 18 # ORCA AIMD Position Step 508, t=508.00 fs, E_Pot=-685.23847910 Hartree, Unit is Angstrom C 1.2687049293 2.7096569573 1.9653435972 C 0.0498188757 2.8359420318 1.9425147184 C -1.2635455434 2.6986955375 1.5762285136 C -2.3578137486 2.3730389169 1.1720095632 C -3.3777017043 1.7230909696 0.5255866774 C -3.9200625989 0.8862825977 -0.1851189277 C -3.8134136298 -0.1643802137 -1.0009646602 C -3.2453408540 -1.0788150259 -1.5307596466 C -2.3171518326 -1.9897656623 -1.8825469498 C -1.2461378653 -2.6136096368 -1.9021784555 C 0.0215704560 -3.0661006359 -1.7613725068 C 1.2111181309 -3.0901473167 -1.4719650599 C 2.3888932644 -2.6214273526 -1.0141807543 C 3.3181134458 -1.9041772933 -0.5570641066 C 3.7922178309 -0.8478726408 0.0723640250 C 3.8051019707 0.1386433296 0.7621740649 C 3.2518766740 1.2324289151 1.3198681522 C 2.4180051757 2.0718545624 1.6609155134 18 # ORCA AIMD Position Step 509, t=509.00 fs, E_Pot=-685.23860303 Hartree, Unit is Angstrom C 1.2625760349 2.7057357715 1.9684753235 C 0.0540083763 2.8365376393 1.9463753673 C -1.2582992546 2.7031011803 1.5801633025 C -2.3545282134 2.3684830819 1.1783255466 C -3.3766680327 1.7240943117 0.5292478578 C -3.9158437593 0.8781794670 -0.1841493492 C -3.8019030134 -0.1566970243 -1.0053595895 C -3.2429065373 -1.0704616944 -1.5369852773 C -2.3119649410 -1.9929894785 -1.8879696758 C -1.2542710764 -2.6108179073 -1.9073993692 C 0.0203093855 -3.0603550788 -1.7636459194 C 1.2040077180 -3.0916289960 -1.4715826229 C 2.3885237168 -2.6226354534 -1.0161190963 C 3.3113428038 -1.9002895138 -0.5574543863 C 3.7876610019 -0.8451690147 0.0732228746 C 3.8068566187 0.1395911070 0.7583225700 C 3.2467543564 1.2251035405 1.3249854630 C 2.4192700488 2.0609920642 1.6614558682 18 # ORCA AIMD Position Step 510, t=510.00 fs, E_Pot=-685.23843851 Hartree, Unit is Angstrom C 1.2566322367 2.7013563413 1.9712683176 C 0.0574212293 2.8372050221 1.9498161977 C -1.2525106724 2.7077108609 1.5846046961 C -2.3519484918 2.3636493125 1.1842695326 C -3.3754614216 1.7247956680 0.5327192661 C -3.9109823054 0.8718636490 -0.1819384952 C -3.7911746895 -0.1487439384 -1.0096069337 C -3.2396623230 -1.0637816634 -1.5441419912 C -2.3062657010 -1.9963764780 -1.8932319466 C -1.2626857588 -2.6080599617 -1.9126757838 C 0.0187346242 -3.0543593010 -1.7659484422 C 1.1971048776 -3.0928215812 -1.4711224782 C 2.3900766456 -2.6225202519 -1.0172870748 C 3.3019290433 -1.8990712215 -0.5594718123 C 3.7836357728 -0.8429800444 0.0740121836 C 3.8085623237 0.1418802303 0.7550909606 C 3.2412563727 1.2185123256 1.3303247960 C 2.4209226772 2.0499432097 1.6623006874 18 # ORCA AIMD Position Step 511, t=511.00 fs, E_Pot=-685.23800402 Hartree, Unit is Angstrom C 1.2517687785 2.6963211607 1.9736831110 C 0.0595732337 2.8380217364 1.9528555925 C -1.2467284382 2.7123689520 1.5893773421 C -2.3496877719 2.3586965304 1.1899856346 C -3.3741969199 1.7249682508 0.5358415438 C -3.9053916546 0.8678078223 -0.1781263024 C -3.7812171926 -0.1407525734 -1.0138835808 C -3.2354580826 -1.0589680733 -1.5523084831 C -2.3011484170 -1.9991912808 -1.8982681239 C -1.2703336667 -2.6059155460 -1.9180139658 C 0.0165641868 -3.0481180203 -1.7683336152 C 1.1907472534 -3.0936628372 -1.4705026084 C 2.3931101140 -2.6213375203 -1.0178564988 C 3.2902070858 -1.9002319131 -0.5629307977 C 3.7801193540 -0.8414548192 0.0746178131 C 3.8102467940 0.1454474940 0.7524991564 C 3.2357647525 1.2123518098 1.3357328906 C 2.4222921341 2.0392688488 1.6637042975 18 # ORCA AIMD Position Step 512, t=512.00 fs, E_Pot=-685.23753492 Hartree, Unit is Angstrom C 1.2486660240 2.6904762468 1.9756923762 C 0.0601783705 2.8390539876 1.9555280525 C -1.2415538299 2.7169077768 1.5942889473 C -2.3473415235 2.3537958290 1.1956277769 C -3.3728804190 1.7245529505 0.5385989371 C -3.8990772597 0.8662046346 -0.1725762071 C -3.7719262175 -0.1330289274 -1.0183983241 C -3.2303166045 -1.0559582941 -1.5614269994 C -2.2976135231 -2.0007818119 -1.9030426426 C -1.2762336431 -2.6049364620 -1.9234256130 C 0.0136393330 -3.0416459308 -1.7708304401 C 1.1852159267 -3.0940859704 -1.4696523513 C 2.3968659889 -2.6195885468 -1.0181603342 C 3.2768435887 -1.9031381541 -0.5674306030 C 3.7770474562 -0.8406871657 0.0749689313 C 3.8119406420 0.1500547704 0.7504489453 C 3.2306749764 1.2063110755 1.3410628516 C 2.4227386512 2.0295200208 1.6659113859 18 # ORCA AIMD Position Step 513, t=513.00 fs, E_Pot=-685.23729327 Hartree, Unit is Angstrom C 1.2476601592 2.6837421972 1.9772848991 C 0.0592340848 2.8403411977 1.9578830045 C -1.2375483039 2.7211719268 1.5991608575 C -2.3445762804 2.3490998588 1.2013216491 C -3.3713954990 1.7236761732 0.5411351698 C -3.8921355263 0.8669310326 -0.1654120823 C -3.7631409111 -0.1258885474 -1.0233413299 C -3.2244186282 -1.0544597460 -1.5713171639 C -2.2963531257 -2.0007155024 -1.9075594146 C -1.2796960425 -2.6055185770 -1.9289249310 C 0.0099686444 -3.0349784064 -1.7734345608 C 1.1806900042 -3.0940280535 -1.4685284101 C 2.4003354094 -2.6179849837 -1.0186650333 C 3.2627859567 -1.9068771072 -0.5723945438 C 3.7743296356 -0.8407023897 0.0750425325 C 3.8136776916 0.1553156674 0.7487421086 C 3.2263194079 1.2001492214 1.3462043998 C 2.4217581113 2.0211449524 1.6691181589 18 # ORCA AIMD Position Step 514, t=514.00 fs, E_Pot=-685.23737878 Hartree, Unit is Angstrom C 1.2486820122 2.6761341547 1.9784688172 C 0.0570433053 2.8418852433 1.9599795457 C -1.2351528079 2.7250396835 1.6038535467 C -2.3411933119 2.3447207678 1.2071402991 C -3.3695120428 1.7226395417 0.5437418045 C -3.8847434171 0.8695575975 -0.1570162973 C -3.7546860649 -0.1195889440 -1.0288356771 C -3.2180684126 -1.0540100648 -1.5817098663 C -2.2975713558 -1.9988907186 -1.9118666743 C -1.2805146078 -2.6077920212 -1.9345242374 C 0.0057466898 -3.0281803489 -1.7761042056 C 1.1772163046 -3.0934404797 -1.4671288256 C 2.4023955724 -2.6173528619 -1.0199049216 C 3.2491415445 -1.9103853648 -0.5771506385 C 3.7718659142 -0.8414565917 0.0748595341 C 3.8154926318 0.1607475529 0.7471158564 C 3.2228957735 1.1937672081 1.3511102699 C 2.4190757874 2.0144033977 1.6734367044 18 # ORCA AIMD Position Step 515, t=515.00 fs, E_Pot=-685.23774410 Hartree, Unit is Angstrom C 1.2512827804 2.6677675738 1.9792741125 C 0.0541522540 2.8436488702 1.9618783293 C -1.2346205059 2.7284404578 1.6082880020 C -2.3371623332 2.3407183782 1.2130933831 C -3.3669178351 1.7218734288 0.5468176078 C -3.8771374272 0.8734093074 -0.1479842821 C -3.7464095100 -0.1142763046 -1.0349060612 C -3.2116475836 -1.0540539934 -1.5922909450 C -2.3009236658 -1.9955759584 -1.9160559372 C -1.2790356546 -2.6115780700 -1.9402309593 C 0.0013330976 -3.0213474331 -1.7787657384 C 1.1747035047 -3.0922990414 -1.4654986736 C 2.4020214138 -2.6184688713 -1.0223751374 C 3.2369796544 -1.9126435984 -0.5810526094 C 3.7695618916 -0.8428497639 0.0744721044 C 3.8174167332 0.1658424775 0.7452887116 C 3.2204246835 1.1872433745 1.3558085213 C 2.4147046026 2.0093129788 1.6788725362 18 # ORCA AIMD Position Step 516, t=516.00 fs, E_Pot=-685.23833338 Hartree, Unit is Angstrom C 1.2547333501 2.6588475749 1.9797534211 C 0.0512195323 2.8455636195 1.9636312256 C -1.2359663518 2.7313660907 1.6124607229 C -2.3326251103 2.3370970955 1.2191275817 C -3.3632775864 1.7218560240 0.5508000871 C -3.8695758767 0.8776770093 -0.1390348587 C -3.7382104137 -0.1099601408 -1.0414674219 C -3.2055632069 -1.0540218454 -1.6027478359 C -2.3056142608 -1.9913479936 -1.9202528116 C -1.2760595528 -2.6164402489 -1.9460496577 C -0.0028118839 -3.0145997781 -1.7813259265 C 1.1729408814 -3.0906126375 -1.4637250902 C 2.3985476682 -2.6218519237 -1.0263981739 C 3.2270801543 -1.9129095467 -0.5836260771 C 3.7673402768 -0.8447516974 0.0739469895 C 3.8194712939 0.1701461486 0.7430102692 C 3.2187580235 1.1808155064 1.3603919974 C 2.4089471275 2.0056456731 1.6853242639 18 # ORCA AIMD Position Step 517, t=517.00 fs, E_Pot=-685.23899865 Hartree, Unit is Angstrom C 1.2581641504 2.6496444785 1.9799807732 C 0.0488638130 2.8475439591 1.9652717237 C -1.2389469603 2.7338762511 1.6164502622 C -2.3278717405 2.3338130895 1.2251407086 C -3.3583104410 1.7230008645 0.5560670896 C -3.8622871412 0.8815659676 -0.1308832403 C -3.7300512084 -0.1065135421 -1.0483368615 C -3.2001919770 -1.0534090546 -1.6128134286 C -2.3106148866 -1.9869511892 -1.9246001020 C -1.2726223685 -2.6218034244 -1.9519813127 C -0.0062166570 -3.0080686255 -1.7836915041 C 1.1716360623 -3.0884279926 -1.4619280531 C 2.3918865072 -2.6275834490 -1.0320071983 C 3.2197225177 -1.9109124534 -0.5846920931 C 3.7651461203 -0.8470285893 0.0733464965 C 3.8216579499 0.1733283753 0.7401064442 C 3.2176340987 1.1748112839 1.3649866166 C 2.4023409883 2.0029799024 1.6926053346 18 # ORCA AIMD Position Step 518, t=518.00 fs, E_Pot=-685.23941769 Hartree, Unit is Angstrom C 1.2607108094 2.6404591013 1.9800460273 C 0.0475369572 2.8495029218 1.9668096219 C -1.2430810438 2.7360935416 1.6204098114 C -2.3232913638 2.3307890161 1.2310053583 C -3.3518746643 1.7255359184 0.5628326310 C -3.8554097882 0.8844524066 -0.1241071984 C -3.7219577187 -0.1036937348 -1.0552594423 C -3.1958271014 -1.0518451348 -1.6222996271 C -2.3149097193 -1.9831293609 -1.9292349310 C -1.2697449572 -2.6270916222 -1.9580241897 C -0.0085000109 -3.0018773421 -1.7857897025 C 1.1704572955 -3.0858308672 -1.4602465449 C 2.3825860628 -2.6352539431 -1.0389125114 C 3.2146278468 -1.9069129282 -0.5844051848 C 3.7629511725 -0.8495646372 0.0727168386 C 3.8239497709 0.1752308290 0.7365099857 C 3.2167574934 1.1695546192 1.3697093282 C 2.3955604638 2.0007885113 1.7004813048 18 # ORCA AIMD Position Step 519, t=519.00 fs, E_Pot=-685.23922587 Hartree, Unit is Angstrom C 1.2616445010 2.6315803811 1.9800459455 C 0.0474483065 2.8513673450 1.9682314468 C -1.2477164982 2.7381876211 1.6245470434 C -2.3192977480 2.3279391873 1.2366016434 C -3.3440337080 1.7294099944 0.5710654871 C -3.8489451500 0.8860020599 -0.1190414692 C -3.7140079343 -0.1011750365 -1.0619400673 C -3.1926331447 -1.0491444822 -1.6311198516 C -2.3176950929 -1.9804783910 -1.9342675296 C -1.2682292581 -2.6318380838 -1.9641734110 C -0.0094599303 -2.9961231734 -1.7875872233 C 1.1690744245 -3.0829410064 -1.4588228577 C 2.3716987422 -2.6440674970 -1.0465679530 C 3.2110826703 -1.9015972957 -0.5831884499 C 3.7607481322 -0.8522769043 0.0720810866 C 3.8262878398 0.1758811607 0.7322703101 C 3.2158779093 1.1652821502 1.3746311187 C 2.3892992554 1.9985379255 1.7087125218 18 # ORCA AIMD Position Step 520, t=520.00 fs, E_Pot=-685.23828413 Hartree, Unit is Angstrom C 1.2604732704 2.6232428974 1.9800715252 C 0.0485454658 2.8530901805 1.9695066895 C -1.2521377032 2.7403479383 1.6290900052 C -2.3162359639 2.3252036329 1.2418568464 C -3.3350828898 1.7342647651 0.5804627424 C -3.8427440892 0.8862122071 -0.1157380123 C -3.7063122681 -0.0985920177 -1.0680770464 C -3.1906236038 -1.0453241467 -1.6392934789 C -2.3184970547 -1.9793520776 -1.9397656432 C -1.2685399763 -2.6357476076 -1.9704194671 C -0.0091264424 -2.9908651088 -1.7891011722 C 1.1671918680 -3.0799026594 -1.4577893476 C 2.3605362317 -2.6530432828 -1.0542994615 C 3.2081669203 -1.8958733420 -0.5816067642 C 3.7585458767 -0.8551149372 0.0714423646 C 3.8285836584 0.1754695912 0.7275389812 C 3.2148428076 1.1620931706 1.3797566190 C 2.3841592149 1.9957735817 1.7170938522 18 # ORCA AIMD Position Step 521, t=521.00 fs, E_Pot=-685.23678289 Hartree, Unit is Angstrom C 1.2570058649 2.6155920308 1.9801965583 C 0.0505448534 2.8546577337 1.9705972597 C -1.2556960555 2.7427477929 1.6342452828 C -2.3142861456 2.3225862630 1.2467841708 C -3.3255247359 1.7394845920 0.5904873116 C -3.8365385473 0.8853695918 -0.1139948309 C -3.6989889875 -0.0955899181 -1.0733972384 C -3.1896687398 -1.0405819114 -1.6469299317 C -2.3172089582 -1.9798265304 -1.9457492274 C -1.2707726211 -2.6387138249 -1.9767481773 C -0.0077627201 -2.9861213268 -1.7904001294 C 1.1645764804 -3.0768719070 -1.4572568007 C 2.3504212490 -2.6612194756 -1.0614373368 C 3.2049715296 -1.8906642959 -0.5802374474 C 3.7563671888 -0.8580432883 0.0707968064 C 3.8307293639 0.1742910879 0.7225335615 C 3.2136156790 1.1599406721 1.3850223063 C 2.3805641591 1.9921799693 1.7254822408 18 # ORCA AIMD Position Step 522, t=522.00 fs, E_Pot=-685.23514344 Hartree, Unit is Angstrom C 1.2513794110 2.6086620142 1.9804697691 C 0.0529887897 2.8560929423 1.9714678159 C -1.2579298811 2.7455105442 1.6401587266 C -2.3133957924 2.3201811549 1.2515059597 C -3.3159999286 1.7443050009 0.6004556087 C -3.8300032081 0.8839510252 -0.1134341437 C -3.6921382246 -0.0918781573 -1.0776904824 C -3.1895333741 -1.0352401374 -1.6541942571 C -2.3140702861 -1.9817122337 -1.9521939881 C -1.2746858620 -2.6408084183 -1.9831421609 C -0.0058197267 -2.9818760562 -1.7915965104 C 1.1610916576 -3.0739977273 -1.4573012445 C 2.3424984314 -2.6677942130 -1.0674109294 C 3.2007395741 -1.8867645274 -0.5795814775 C 3.7542437116 -0.8610247033 0.0701463571 C 3.8326117461 0.1726731252 0.7174919073 C 3.2122688431 1.1586558886 1.3903112466 C 2.3787091352 1.9876112946 1.7338093569 18 # ORCA AIMD Position Step 523, t=523.00 fs, E_Pot=-685.23390023 Hartree, Unit is Angstrom C 1.2440423160 2.6023738809 1.9809136879 C 0.0553166909 2.8574553385 1.9720949174 C -1.2586408850 2.7486859617 1.6468894501 C -2.3132679467 2.3181784114 1.2562504094 C -3.3071959709 1.7479393646 0.6096474951 C -3.8228207343 0.8825075848 -0.1136012531 C -3.6858209026 -0.0872790037 -1.0808375233 C -3.1899340287 -1.0296634263 -1.6612629411 C -2.3096085769 -1.9846017300 -1.9590402686 C -1.2797734165 -2.6422513324 -1.9895848444 C -0.0038593339 -2.9780941283 -1.7928305558 C 1.1567382786 -3.0714014555 -1.4579510157 C 2.3376013580 -2.6722036638 -1.0718067059 C 3.1949431549 -1.8847560763 -0.5800088301 C 3.7522086248 -0.8640092233 0.0695037926 C 3.8341238570 0.1709062675 0.7126296012 C 3.2109626665 1.1579867957 1.3954735916 C 2.3785495232 1.9820945399 1.7420801090 18 # ORCA AIMD Position Step 524, t=524.00 fs, E_Pot=-685.23351069 Hartree, Unit is Angstrom C 1.2356911150 2.5965557410 1.9815293850 C 0.0569431056 2.8588347779 1.9724735905 C -1.2579084384 2.7522468129 1.6544017817 C -2.3134209872 2.3168379013 1.2613146497 C -3.2997456234 1.7497007655 0.6174140778 C -3.8147413086 0.8815579433 -0.1140537660 C -3.6800449987 -0.0817618771 -1.0828261122 C -3.1905999629 -1.0241781101 -1.6682759266 C -2.3045560145 -1.9879348762 -1.9662093470 C -1.2853546726 -2.6433731483 -1.9960611592 C -0.0024694986 -2.9747357021 -1.7942516534 C 1.1516874553 -3.0691606781 -1.4591759885 C 2.3361580479 -2.6741651195 -1.0744072717 C 3.1873310466 -1.8849519406 -0.5817195287 C 3.7502872207 -0.8669372996 0.0688912559 C 3.8351736008 0.1691990652 0.7081110496 C 3.2099214394 1.1576347727 1.4003437779 C 2.3798271149 1.9758098320 1.7503566286 18 # ORCA AIMD Position Step 525, t=525.00 fs, E_Pot=-685.23417506 Hartree, Unit is Angstrom C 1.2271628774 2.5909820253 1.9823055981 C 0.0573475339 2.8603384896 1.9726209477 C -1.2560503904 2.7561010614 1.6625766333 C -2.3133100533 2.3164356195 1.2669984880 C -3.2941220930 1.7491070435 0.6232791838 C -3.8056244675 0.8815059598 -0.1144359716 C -3.6747630976 -0.0754585541 -1.0837574535 C -3.1913176355 -1.0190107664 -1.6753013474 C -2.2997503241 -1.9910795242 -1.9736109175 C -1.2906807457 -2.6445613645 -2.0025581706 C -0.0021785350 -2.9717700603 -1.7959982358 C 1.1462850676 -3.0673000128 -1.4608865238 C 2.3381245924 -2.6737085844 -1.0752176109 C 3.1779702299 -1.8873476774 -0.5847102482 C 3.7484860502 -0.8697549658 0.0683271163 C 3.8356864852 0.1676613381 0.7040400949 C 3.2094051435 1.1572871648 1.4047540988 C 2.3821264295 1.9690517289 1.7587345186 18 # ORCA AIMD Position Step 526, t=526.00 fs, E_Pot=-685.23561904 Hartree, Unit is Angstrom C 1.2192888267 2.5854205095 1.9832267111 C 0.0561797619 2.8620712452 1.9725784812 C -1.2535480491 2.7601195887 1.6712357947 C -2.3124768876 2.3171910981 1.2735261101 C -3.2905437806 1.7459677866 0.6270283209 C -3.7954623963 0.8825787276 -0.1145346602 C -3.6698793516 -0.0686497200 -1.0838336592 C -3.1919544604 -1.0142572851 -1.6823207225 C -2.2960054551 -1.9934253763 -1.9811558471 C -1.2950667145 -2.6461889482 -2.0090650149 C -0.0033711668 -2.9691845533 -1.7981747814 C 1.1410031063 -3.0657930016 -1.4629486374 C 2.3429532995 -2.6712029442 -1.0744847351 C 3.1672826472 -1.8915781968 -0.5887455220 C 3.7467841362 -0.8724330254 0.0678119497 C 3.8356075815 0.1663106024 0.7004635307 C 3.2096737668 1.1566539288 1.4085509018 C 2.3849541859 1.9621708991 1.7673159184 18 # ORCA AIMD Position Step 527, t=527.00 fs, E_Pot=-685.23702457 Hartree, Unit is Angstrom C 1.2127324810 2.5796794640 1.9842804904 C 0.0533615995 2.8641118423 1.9724116944 C -1.2509564005 2.7641676749 1.6801789665 C -2.3106783888 2.3192060885 1.2809852793 C -3.2889101743 1.7404365728 0.6287710312 C -3.7843830637 0.8847866515 -0.1143204106 C -3.6652645085 -0.0617201838 -1.0833317973 C -3.1924606965 -1.0098836987 -1.6892385591 C -2.2939637653 -1.9944910647 -1.9887680011 C -1.2980420743 -2.6485272332 -2.0155762841 C -0.0062109637 -2.9669898873 -1.8008326802 C 1.1363355867 -3.0645719732 -1.4652154219 C 2.3496245518 -2.6673578645 -1.0726954225 C 3.1560509999 -1.8969087059 -0.5933527389 C 3.7451309939 -0.8749790363 0.0673210218 C 3.8349035042 0.1650925295 0.6973795443 C 3.2109410257 1.1555071212 1.4116168661 C 2.3878322674 1.9555028470 1.7761846402 18 # ORCA AIMD Position Step 528, t=528.00 fs, E_Pot=-685.23737189 Hartree, Unit is Angstrom C 1.2078650597 2.5736414341 1.9854620857 C 0.0491435306 2.8664934673 1.9722066065 C -1.2488155172 2.7681358946 1.6892224817 C -2.3079500634 2.3224353897 1.2893065807 C -3.2888007950 1.7330117939 0.6289534771 C -3.7726355991 0.8879061282 -0.1139698846 C -3.6607762661 -0.0550928260 -1.0825617685 C -3.1928539074 -1.0057553084 -1.6959123360 C -2.2939672000 -1.9940129259 -1.9963974834 C -1.2994784696 -2.6516698537 -2.0220972514 C -0.0105924051 -2.9652221248 -1.8039576818 C 1.1326751860 -3.0635446117 -1.4675655168 C 2.3567667499 -2.6631700545 -1.0705329006 C 3.1453553558 -1.9022944857 -0.5978625696 C 3.7434549179 -0.8774336628 0.0668077302 C 3.8335624392 0.1639074015 0.6947505098 C 3.2133293019 1.1537203503 1.4138936342 C 2.3903857624 1.9492963748 1.7853878798 18 # ORCA AIMD Position Step 529, t=529.00 fs, E_Pot=-685.23622544 Hartree, Unit is Angstrom C 1.2047234868 2.5672766298 1.9867756514 C 0.0440823924 2.8691955370 1.9720624334 C -1.2475746808 2.7719625119 1.6982314474 C -2.3045941209 2.3266979232 1.2982853042 C -3.2895441168 1.7244762839 0.6283081987 C -3.7605594336 0.8914972039 -0.1138586059 C -3.6562826262 -0.0491590265 -1.0818223520 C -3.1931931159 -1.0016842865 -1.7021892050 C -2.2960026349 -1.9919824302 -2.0040276677 C -1.2996397146 -2.6554984003 -2.0286482686 C -0.0161441828 -2.9639422526 -1.8074698518 C 1.1302198487 -3.0626136667 -1.4699339366 C 2.3628664370 -2.6597890943 -1.0687797984 C 3.1364207771 -1.9065328254 -0.6015076937 C 3.7416798095 -0.8798530252 0.0662173856 C 3.8315927292 0.1626362649 0.6925177131 C 3.2168389024 1.1512939486 1.4153963180 C 2.3924041581 1.9436643888 1.7949237045 18 # ORCA AIMD Position Step 530, t=530.00 fs, E_Pot=-685.23437039 Hartree, Unit is Angstrom C 1.2030629884 2.5606324899 1.9882323310 C 0.0389406248 2.8721502139 1.9720819487 C -1.2475354142 2.7756445911 1.7071382797 C -2.3011159962 2.3317137343 1.3076266184 C -3.2903354749 1.7157862476 0.6277512490 C -3.7485432942 0.8949665934 -0.1145139011 C -3.6516807403 -0.0442270972 -1.0813630117 C -3.1935469432 -0.9974853848 -1.7079416368 C -2.2997452749 -1.9886163783 -2.0116725733 C -1.2991267309 -2.6597067532 -2.0352642575 C -0.0222886481 -2.9632314854 -1.8112383510 C 1.1289413491 -3.0616938376 -1.4723241052 C 2.3665748469 -2.6582738710 -1.0681558993 C 3.1303547381 -1.9085296554 -0.6035914060 C 3.7397446070 -0.8822839855 0.0655041406 C 3.8290191914 0.1611650475 0.6906185602 C 3.2213421823 1.1483562290 1.4162148531 C 2.3938599590 1.9385717390 1.8047361531 18 # ORCA AIMD Position Step 531, t=531.00 fs, E_Pot=-685.23332604 Hartree, Unit is Angstrom C 1.2024700611 2.5538099257 1.9898481104 C 0.0345391686 2.8752586767 1.9723596476 C -1.2488176766 2.7792375780 1.7159443370 C -2.2981404207 2.3371482813 1.3169948421 C -3.2903736364 1.7079228319 0.6282342235 C -3.7369704202 0.8976808590 -0.1165124346 C -3.6469126171 -0.0404948137 -1.0813640646 C -3.1939646230 -0.9930300718 -1.7130938082 C -2.3046716237 -1.9842788855 -2.0193636097 C -1.2987372737 -2.6638710195 -2.0419881533 C -0.0283475189 -2.9631809575 -1.8151064568 C 1.1286145476 -3.0607242636 -1.4748001433 C 2.3670396338 -2.6592983755 -1.0691254058 C 3.1278377472 -1.9076160588 -0.6036865179 C 3.7376226776 -0.8847402703 0.0646480010 C 3.8258805575 0.1594047013 0.6890000826 C 3.2266047490 1.1451385229 1.4164990507 C 2.3948805367 1.9338587722 1.8147196185 18 # ORCA AIMD Position Step 532, t=532.00 fs, E_Pot=-685.23402393 Hartree, Unit is Angstrom C 1.2024909619 2.5469380368 1.9916392797 C 0.0316048820 2.8784070905 1.9729693089 C -1.2513456365 2.7828405974 1.7247039453 C -2.2963212652 2.3426536042 1.3260513889 C -3.2890043658 1.7017109747 0.6305588416 C -3.7261519542 0.8991284932 -0.1203230689 C -3.6419782945 -0.0380401461 -1.0819291980 C -3.1944546216 -0.9882917505 -1.7176354106 C -2.3101892791 -1.9793916062 -2.0271304946 C -1.2992847657 -2.6675369828 -2.0488533861 C -0.0336712477 -2.9638742775 -1.8189191610 C 1.1288830017 -3.0596769550 -1.4774645043 C 2.3641357494 -2.6629301514 -1.0717527223 C 3.1288973898 -1.9037887755 -0.6017869728 C 3.7353368309 -0.8871856477 0.0636654215 C 3.8222306278 0.1573112648 0.6876344815 C 3.2323188172 1.1419345326 1.4164355000 C 2.3956934531 1.9292953345 1.8247216520 18 # ORCA AIMD Position Step 533, t=533.00 fs, E_Pot=-685.23602508 Hartree, Unit is Angstrom C 1.2027411020 2.5401483212 1.9936179622 C 0.0306386402 2.8814820674 1.9739532827 C -1.2548628343 2.7865735827 1.7334991008 C -2.2962422776 2.3479099842 1.3344929462 C -3.2858477261 1.6976359516 0.6351861347 C -3.7162571622 0.8990957301 -0.1261314949 C -3.6369405105 -0.0368234973 -1.0830841586 C -3.1949699759 -0.9833761335 -1.7216321862 C -2.3157495887 -1.9743549445 -2.0349822064 C -1.3014216244 -2.6703039624 -2.0558654614 C -0.0377711542 -2.9653661022 -1.8225537822 C 1.1293351860 -3.0585575935 -1.4804296428 C 2.3584860653 -2.6686010432 -1.0756826714 C 3.1328803923 -1.8977508313 -0.5983341996 C 3.7329658076 -0.8895289514 0.0626131708 C 3.8181393128 0.1549037791 0.6865295445 C 3.2381461623 1.1390492562 1.4162195960 C 2.3965600613 1.9246399897 1.8345558735 18 # ORCA AIMD Position Step 534, t=534.00 fs, E_Pot=-685.23801795 Hartree, Unit is Angstrom C 1.2029825381 2.5335417359 1.9957918402 C 0.0318287233 2.8843874718 1.9753173923 C -1.2589931109 2.7905509588 1.7424188651 C -2.2983086103 2.3526788320 1.3421051868 C -3.2808658325 1.6957198548 0.6421141053 C -3.7072591017 0.8977743744 -0.1337274772 C -3.6319135614 -0.0366959551 -1.0847822167 C -3.1954077445 -0.9785175401 -1.7252333349 C -2.3209325486 -1.9694841272 -2.0429095557 C -1.3055089742 -2.6718941637 -2.0629985986 C -0.0404333482 -2.9676645148 -1.8259488987 C 1.1295816053 -3.0574001572 -1.4837960362 C 2.3512433791 -2.6753051234 -1.0802670509 C 3.1386521342 -1.8907114386 -0.5940924201 C 3.7306360601 -0.8916363607 0.0615809934 C 3.8136853131 0.1522691323 0.6857316566 C 3.2437715267 1.1367460109 1.4160274922 C 2.3977124252 1.9196882050 1.8440366974 18 # ORCA AIMD Position Step 535, t=535.00 fs, E_Pot=-685.23888303 Hartree, Unit is Angstrom C 1.2031588623 2.5271623725 1.9981668059 C 0.0350387439 2.8870587406 1.9770357891 C -1.2633388726 2.7948559063 1.7515395127 C -2.3026605761 2.3568520860 1.3488128640 C -3.2743425561 1.6955357169 0.6508863977 C -3.6989395003 0.8957318955 -0.1425231530 C -3.6270404559 -0.0374248194 -1.0869218026 C -3.1956231090 -0.9740444056 -1.7286619153 C -2.3254932713 -1.9649724451 -2.0508960131 C -1.3115664811 -2.6721883479 -2.0702036521 C -0.0417639933 -2.9707259480 -1.8291205738 C 1.1293171358 -3.0562560362 -1.4876380138 C 2.3437428288 -2.6819138890 -1.0847671938 C 3.1449201495 -1.8840500256 -0.5899383379 C 3.7285008876 -0.8933565178 0.0606770345 C 3.8089460842 0.1495497179 0.6853179932 C 3.2489487337 1.1352081694 1.4159961500 C 2.3993072548 1.9143012002 1.8530140982 18 # ORCA AIMD Position Step 536, t=536.00 fs, E_Pot=-685.23838132 Hartree, Unit is Angstrom C 1.2033835192 2.5209941622 2.0007497828 C 0.0398662186 2.8894653646 1.9790606898 C -1.2675781075 2.7995165151 1.7609010479 C -2.3091310901 2.3604787549 1.3547023133 C -3.2667914085 1.6963486184 0.6607274863 C -3.6909603516 0.8937606313 -0.1516967936 C -3.6224695482 -0.0387336543 -1.0893703354 C -3.1954594838 -0.9703211250 -1.7321815572 C -2.3293606084 -1.9608910646 -2.0589269918 C -1.3193024225 -2.6712244298 -2.0774169323 C -0.0421494934 -2.9744647122 -1.8321560092 C 1.1283589204 -3.0551805255 -1.4919957052 C 2.3372007052 -2.6874341090 -1.0885230097 C 3.1505149069 -1.8790230343 -0.5866759885 C 3.7267141289 -0.8945477387 0.0600062904 C 3.8039902789 0.1469149053 0.6853818565 C 3.2535209322 1.1345272143 1.4162146081 C 2.4014047531 1.9084196495 1.8613927653 18 # ORCA AIMD Position Step 537, t=537.00 fs, E_Pot=-685.23714918 Hartree, Unit is Angstrom C 1.2038891592 2.5149753685 2.0035504146 C 0.0457427998 2.8916074055 1.9813348811 C -1.2715283574 2.8044964525 1.7704903962 C -2.3172587934 2.3637618855 1.3600143146 C -3.2588393987 1.6973039972 0.6707247158 C -3.6829588995 0.8926833755 -0.1603776709 C -3.6183316590 -0.0403473989 -1.0919880351 C -3.1947832713 -0.9676772618 -1.7360508771 C -2.3326039461 -1.9572144796 -2.0669957183 C -1.3281989350 -2.6691707248 -2.0845709665 C -0.0421540504 -2.9787676257 -1.8351909113 C 1.1266591187 -3.0542200106 -1.4968714851 C 2.3325422001 -2.6911349099 -1.0910432390 C 3.1545414245 -1.8765915825 -0.5849239268 C 3.7254019855 -0.8951100600 0.0596491385 C 3.7988773399 0.1445242750 0.6860080212 C 3.2574212999 1.1347139698 1.4167287754 C 2.4039730585 1.9020591573 1.8691324166 18 # ORCA AIMD Position Step 538, t=538.00 fs, E_Pot=-685.23625498 Hartree, Unit is Angstrom C 1.2049515514 2.5090256026 2.0065814429 C 0.0520463334 2.8935013441 1.9838018713 C -1.2751587783 2.8096998054 1.7802391724 C -2.3263557665 2.3670274973 1.3651085161 C -3.2511243760 1.6975869903 0.6799891418 C -3.6746217515 0.8931956444 -0.1678059702 C -3.6147202009 -0.0420348069 -1.0946524530 C -3.1935230826 -0.9663356777 -1.7404728629 C -2.3353814739 -1.9538617151 -2.0751059815 C -1.3376145676 -2.6662867108 -2.0916027874 C -0.0423963464 -2.9835114736 -1.8383783960 C 1.1242985334 -3.0534016050 -1.5022303461 C 2.3303195114 -2.6925876045 -1.0920413175 C 3.1564464050 -1.8773373468 -0.5850586037 C 3.7246391763 -0.8950141412 0.0596377053 C 3.7936613320 0.1424920402 0.6872531078 C 3.2606575759 1.1357215009 1.4175528947 C 2.4069064075 1.8952999582 1.8762399793 18 # ORCA AIMD Position Step 539, t=539.00 fs, E_Pot=-685.23656911 Hartree, Unit is Angstrom C 1.2068025749 2.5030814944 2.0098571899 C 0.0582064922 2.8951624027 1.9864135697 C -1.2785612415 2.8149870817 1.7900304548 C -2.3356123347 2.3706668683 1.3704045345 C -3.2442164286 1.6965301562 0.6877665349 C -3.6657296014 0.8957692859 -0.1734301955 C -3.6116785892 -0.0436387424 -1.0972758997 C -3.1917014507 -0.9663535197 -1.7455497432 C -2.3378823701 -1.9507431977 -2.0832714926 C -1.3468834659 -2.6628803290 -2.0984583562 C -0.0434348259 -2.9885757115 -1.8418585385 C 1.1214618635 -3.0527294404 -1.5080025988 C 2.3306880747 -2.6916631518 -1.0914416300 C 3.1560380475 -1.8814283898 -0.5871902187 C 3.7244305383 -0.8943216020 0.0599399861 C 3.7883963060 0.1408629327 0.6891283410 C 3.2632952574 1.1374654466 1.4186801835 C 2.4100520210 1.8882734434 1.8827553660 18 # ORCA AIMD Position Step 540, t=540.00 fs, E_Pot=-685.23820801 Hartree, Unit is Angstrom C 1.2095582112 2.4971256295 2.0133896094 C 0.0637794177 2.8965869700 1.9891321083 C -1.2818871778 2.8202000589 1.7997164960 C -2.3442259664 2.3750586703 1.3763051913 C -3.2385418527 1.6937063467 0.6935350974 C -3.6561868611 0.9005809515 -0.1769810230 C -3.6091948659 -0.0450821147 -1.0998085020 C -3.1894525744 -0.9675870388 -1.7512528176 C -2.3402790944 -1.9477990702 -2.0915144550 C -1.3553758483 -2.6592766760 -2.1050912269 C -0.0456788997 -2.9938465218 -1.8457322413 C 1.1183871701 -3.0521823246 -1.5140921264 C 2.3333839662 -2.6885445736 -1.0893926542 C 3.1535101150 -1.8885890097 -0.5911413673 C 3.7247048060 -0.8931900330 0.0604588830 C 3.7831393494 0.1396068016 0.6915937128 C 3.2654497771 1.1398265394 1.4200813337 C 2.4132230258 1.8811547362 1.8887409837 18 # ORCA AIMD Position Step 541, t=541.00 fs, E_Pot=-685.24031210 Hartree, Unit is Angstrom C 1.2131650921 2.4912018390 2.0171866076 C 0.0684969236 2.8977421235 1.9919323042 C -1.2852807009 2.8251886445 1.8091472482 C -2.3515374079 2.3804929873 1.3831214843 C -3.2343160788 1.6889879664 0.6970780462 C -3.6460235951 0.9074907177 -0.1785022120 C -3.6072052755 -0.0463551993 -1.1022322586 C -3.1870175578 -0.9696986972 -1.7574234028 C -2.3426816141 -1.9450306952 -2.0998676503 C -1.3625694922 -2.6557769417 -2.1114658549 C -0.0493351663 -2.9992222741 -1.8500470747 C 1.1153181142 -3.0517181798 -1.5203891222 C 2.3377343000 -2.6837268122 -1.0862655368 C 3.1494309835 -1.8981155031 -0.5964599899 C 3.7253265755 -0.8918609094 0.0610424028 C 3.7779531910 0.1386261976 0.6945608138 C 3.2672772070 1.1426610607 1.4217112316 C 2.4162199582 1.8741492182 1.8942768318 18 # ORCA AIMD Position Step 542, t=542.00 fs, E_Pot=-685.24143648 Hartree, Unit is Angstrom C 1.2173934444 2.4854135564 2.0212538459 C 0.0722865517 2.8985631795 1.9948046021 C -1.2888324206 2.8298365117 1.8182010228 C -2.3571405725 2.3871117995 1.3910183666 C -3.2314899021 1.6825900730 0.6985460626 C -3.6353880395 0.9160540841 -0.1783583948 C -3.6056044343 -0.0474966962 -1.1045553873 C -3.1847140353 -0.9722048569 -1.7638046629 C -2.3451151307 -1.9425114514 -2.1083796565 C -1.3681040147 -2.6526219293 -2.1175646861 C -0.0543776045 -3.0046226470 -1.8547918257 C 1.1124322700 -3.0512815534 -1.5267956188 C 2.3427026311 -2.6780016093 -1.0826364318 C 3.1447140379 -1.9089383865 -0.6024593762 C 3.7261230277 -0.8906096774 0.0615173084 C 3.7728970909 0.1377704124 0.6979034542 C 3.2689651509 1.1458067922 1.4235089470 C 2.4188505293 1.8674693919 1.8994608992 18 # ORCA AIMD Position Step 543, t=543.00 fs, E_Pot=-685.24047154 Hartree, Unit is Angstrom C 1.2218783335 2.4799052937 2.0255981980 C 0.0752373718 2.8989612994 1.9977544623 C -1.2925378302 2.8340810184 1.8268112030 C -2.3609332679 2.3948845660 1.3999945805 C -3.2297448879 1.6750635530 0.6984672449 C -3.6245288283 0.9255716970 -0.1772060529 C -3.6042670234 -0.0485587612 -1.1067961279 C -3.1828817160 -0.9745671836 -1.7701001876 C -2.3475206539 -1.9403770772 -2.1171141241 C -1.3718086499 -2.6499655209 -2.1233925432 C -0.0605699089 -3.0099953019 -1.8599062812 C 1.1098008952 -3.0508129194 -1.5332449133 C 2.3470014900 -2.6723805472 -1.0792273158 C 3.1405175516 -1.9197561752 -0.6083066092 C 3.7269148490 -0.8896985978 0.0617215925 C 3.7680205370 0.1368629675 0.7014806805 C 3.2707165643 1.1490941917 1.4254037775 C 2.4209476651 1.8613120558 1.9044030854 18 # ORCA AIMD Position Step 544, t=544.00 fs, E_Pot=-685.23771126 Hartree, Unit is Angstrom C 1.2261816034 2.4748455975 2.0302309140 C 0.0775361582 2.8988349763 2.0008005162 C -1.2962710164 2.8379226729 1.8349786456 C -2.3630985668 2.4036266368 1.4099047684 C -3.2285552052 1.6672246068 0.6976810163 C -3.6137680331 0.9351627652 -0.1759298371 C -3.6030706172 -0.0495693009 -1.1089640158 C -3.1818316239 -0.9762772698 -1.7760272988 C -2.3497720300 -1.9388061350 -2.1261451930 C -1.3736854887 -2.6478691352 -2.1289753759 C -0.0675225972 -3.0153159219 -1.8652964450 C 1.1073686833 -3.0502606246 -1.5397135389 C 2.3492919857 -2.6679356645 -1.0767964191 C 3.1380685429 -1.9292454992 -0.6131544426 C 3.7275467767 -0.8893280030 0.0615356207 C 3.7633555463 0.1357230641 0.7051528028 C 3.2727280186 1.1523573645 1.4273227374 C 2.4223861633 1.8558343818 1.9092150233 18 # ORCA AIMD Position Step 545, t=545.00 fs, E_Pot=-685.23489624 Hartree, Unit is Angstrom C 1.2298673813 2.4703948653 2.0351681956 C 0.0793932272 2.8980876878 2.0039708363 C -1.2997819194 2.8414225214 1.8427731334 C -2.3640401851 2.4130438734 1.4204983346 C -3.2272875594 1.6600244588 0.6972086626 C -3.6034537312 0.9438933400 -0.1755178303 C -3.6019144012 -0.0505147170 -1.1110455815 C -3.1817903103 -0.9769494816 -1.7813754611 C -2.3517218312 -1.9379724077 -2.1355420922 C -1.3738841382 -2.6463119693 -2.1343580128 C -0.0747644267 -3.0205881665 -1.8708572681 C 1.1049781482 -3.0495860415 -1.5462180804 C 2.3484723707 -2.6655449631 -1.0759678249 C 3.1383761563 -1.9363463256 -0.6163208101 C 3.7279075986 -0.8896157107 0.0608980694 C 3.7589237946 0.1341834576 0.7087933223 C 3.2751649428 1.1554579484 1.4292011023 C 2.4230933525 1.8511415624 1.9139947118 18 # ORCA AIMD Position Step 546, t=546.00 fs, E_Pot=-685.23398752 Hartree, Unit is Angstrom C 1.2325645051 2.4666895364 2.0404269491 C 0.0809753815 2.8966418962 2.0072967430 C -1.3027129475 2.8446885251 1.8503138493 C -2.3642888015 2.4227795803 1.4314675781 C -3.2253313989 1.6543767739 0.6980531295 C -3.5939043321 0.9509270028 -0.1768876376 C -3.6007349655 -0.0513255038 -1.1130002757 C -3.1828651243 -0.9763823588 -1.7860340539 C -2.3532448725 -1.9380051012 -2.1453481295 C -1.3726519545 -2.6452142320 -2.1395945519 C -0.0818055100 -3.0258327966 -1.8764858163 C 1.1024038196 -3.0487705888 -1.5528005832 C 2.3439799380 -2.6656331227 -1.0770623061 C 3.1419408736 -1.9405340017 -0.6174660371 C 3.7279376614 -0.8905870349 0.0598098201 C 3.7547384093 0.1321078311 0.7122997695 C 3.2781354294 1.1582931430 1.4309949272 C 2.4230582873 1.8472825211 1.9188074846 18 # ORCA AIMD Position Step 547, t=547.00 fs, E_Pot=-685.23555683 Hartree, Unit is Angstrom C 1.2340127101 2.4638298871 2.0460112659 C 0.0823602388 2.8944552281 2.0108027772 C -1.3046437153 2.8478493926 1.8577322249 C -2.3644055164 2.4324520918 1.4424760985 C -3.2222356762 1.6509660084 0.7009528336 C -3.5853446005 0.9556932938 -0.1806546198 C -3.5995128031 -0.0518814704 -1.1147582543 C -3.1850213922 -0.9745907711 -1.7900032042 C -2.3542752094 -1.9389486725 -2.1555505527 C -1.3702920084 -2.6444643095 -2.1447322349 C -0.0881904308 -3.0310704446 -1.8820864764 C 1.0994048586 -3.0478203036 -1.5595025396 C 2.3359821213 -2.6680296079 -1.0799983488 C 3.1485684518 -1.9419548592 -0.6166858265 C 3.7276290389 -0.8921775948 0.0583359084 C 3.7508166691 0.1294076082 0.7155916884 C 3.2816685275 1.1607995787 1.4326841029 C 2.4223347766 1.8442533365 1.9236664546 18 # ORCA AIMD Position Step 548, t=548.00 fs, E_Pot=-685.23834869 Hartree, Unit is Angstrom C 1.2341054661 2.4618621644 2.0519063315 C 0.0835162192 2.8915364162 2.0145005466 C -1.3051737843 2.8510218293 1.8651391217 C -2.3648818793 2.4417038184 1.4531988815 C -3.2178152683 1.6500687796 0.7061584429 C -3.5778336782 0.9580523969 -0.1869226117 C -3.5982688253 -0.0520331983 -1.1162300503 C -3.1880814812 -0.9718072370 -1.7933929422 C -2.3548328422 -1.9407388976 -2.1660653232 C -1.3671308011 -2.6439412850 -2.1498056627 C -0.0935563861 -3.0363138419 -1.8875815000 C 1.0957854468 -3.0467639718 -1.5663437595 C 2.3253452447 -2.6720202193 -1.0843151227 C 3.1573988848 -1.9413687234 -0.6144837100 C 3.7270241739 -0.8942491190 0.0565929817 C 3.7471803233 0.1260612727 0.7186174280 C 3.2857011883 1.1629543924 1.4342753624 C 2.4210392893 1.8419989420 1.9285267861 18 # ORCA AIMD Position Step 549, t=549.00 fs, E_Pot=-685.24038174 Hartree, Unit is Angstrom C 1.2329147821 2.4607610934 2.0580875157 C 0.0843094923 2.8879467497 2.0183952185 C -1.3040261856 2.8542856990 1.8726068734 C -2.3660462102 2.4502687321 1.4633901533 C -3.2121721606 1.6514905447 0.7133547072 C -3.5712290641 0.9583510869 -0.1952159309 C -3.5970525797 -0.0516335829 -1.1173336442 C -3.1917571626 -0.9684376885 -1.7964082957 C -2.3550232963 -1.9432108308 -2.1767638111 C -1.3634800609 -2.6435313827 -2.1548436816 C -0.0976973885 -3.0415706848 -1.8929309817 C 1.0914418085 -3.0456443984 -1.5733207888 C 2.3133557294 -2.6765901311 -1.0893342965 C 3.1671730540 -1.9399009192 -0.6116096981 C 3.7262027665 -0.8966192179 0.0547299280 C 3.7438459826 0.1221177161 0.7213677132 C 3.2900922153 1.1647744596 1.4358019491 C 2.4193345862 1.8404169484 1.9333007185 18 # ORCA AIMD Position Step 550, t=550.00 fs, E_Pot=-685.24036640 Hartree, Unit is Angstrom C 1.2306793987 2.4604310312 2.0645323338 C 0.0845327710 2.8837887966 2.0224932896 C -1.3011269351 2.8576653051 1.8801573565 C -2.3680029127 2.4580159462 1.4729274307 C -3.2056266740 1.6546642436 0.7217806943 C -3.5652253798 0.9573195631 -0.2046073755 C -3.5959215310 -0.0505783767 -1.1180194646 C -3.1957059235 -0.9649753060 -1.7993141338 C -2.3550161701 -1.9461291888 -2.1875043630 C -1.3596085040 -2.6431387554 -2.1598760230 C -0.1005951752 -3.0468500730 -1.8981482077 C 1.0863991956 -3.0445073315 -1.5804057809 C 2.3013627866 -2.6807120015 -1.0943507206 C 3.1765721353 -1.9387353672 -0.6088608094 C 3.7252625755 -0.8991013289 0.0528968617 C 3.7408160461 0.1176873594 0.7238784590 C 3.2946497048 1.1663073553 1.4373179478 C 2.4174027623 1.8393727391 1.9378794884 18 # ORCA AIMD Position Step 551, t=551.00 fs, E_Pot=-685.23834722 Hartree, Unit is Angstrom C 1.2277595377 2.4607240867 2.0712256910 C 0.0839493865 2.8791883506 2.0268074431 C -1.2966343319 2.8611219288 1.8877546798 C -2.3706241682 2.4649497646 1.4818154869 C -3.1986019146 1.6588456031 0.7304639400 C -3.5594460355 0.9558716017 -0.2139602335 C -3.5949206276 -0.0488368343 -1.1182934341 C -3.1995915163 -0.9619059350 -1.8023796203 C -2.3550059606 -1.9492341904 -2.1981520284 C -1.3557331487 -2.6426890435 -2.1649360237 C -0.1024071245 -3.0521612862 -1.9032985322 C 1.0808272301 -3.0433904139 -1.5875417469 C 2.2905181200 -2.6835415246 -1.0987726476 C 3.1844587669 -1.9388857466 -0.6069300424 C 3.7242973810 -0.9015426932 0.0512195077 C 3.7380797105 0.1129212333 0.7262235593 C 3.2991599687 1.1676171012 1.4388897519 C 2.4154205963 1.8387216691 1.9421491712 18 # ORCA AIMD Position Step 552, t=552.00 fs, E_Pot=-685.23541743 Hartree, Unit is Angstrom C 1.2245689290 2.4614695383 2.0781617741 C 0.0823498307 2.8742741066 2.0313600216 C -1.2909239635 2.8645619959 1.8953104774 C -2.3735915256 2.4711799813 1.4901609596 C -3.1915167023 1.6632988090 0.7384497702 C -3.5535266851 0.9549142570 -0.2221623578 C -3.5940637418 -0.0464764424 -1.1182326675 C -3.2031323534 -0.9596242078 -1.8058274348 C -2.3551745150 -1.9522820253 -2.2085902013 C -1.3520368450 -2.6421209004 -2.1700625759 C -0.1034180208 -3.0575150843 -1.9084857436 C 1.0750318749 -3.0423171294 -1.5946421205 C 2.2816449067 -2.6844971558 -1.1021854512 C 3.1899976153 -1.9410802231 -0.6063266733 C 3.7233782483 -0.9038499408 0.0497827650 C 3.7356142387 0.1079851640 0.7284967233 C 3.3034105452 1.1687710378 1.4405872921 C 2.4135472884 1.8383239655 1.9460013204 18 # ORCA AIMD Position Step 553, t=553.00 fs, E_Pot=-685.23298124 Hartree, Unit is Angstrom C 1.2215176093 2.4624963971 2.0853398613 C 0.0796090893 2.8691585780 2.0361850497 C -1.2845347364 2.8678576865 1.9026999222 C -2.3764779620 2.4768714971 1.4981272352 C -3.1847126138 1.6674231436 0.7449549586 C -3.5471683154 0.9552046844 -0.2282928642 C -3.5933246887 -0.0436512911 -1.1179783106 C -3.2061348852 -0.9583775398 -1.8097932436 C -2.3556585139 -1.9550772213 -2.2187284029 C -1.3486723554 -2.6413854612 -2.1752968086 C -0.1039900379 -3.0629178761 -1.9138366535 C 1.0694265819 -3.0412931788 -1.6015918201 C 2.2752007110 -2.6832642359 -1.1043678488 C 3.1926901578 -1.9457180859 -0.6073417510 C 3.7225377055 -0.9060150715 0.0486146033 C 3.7333915407 0.1030360217 0.7307930610 C 3.3072055378 1.1698299967 1.4424776104 C 2.4119039324 1.8380641459 1.9493430463 18 # ORCA AIMD Position Step 554, t=554.00 fs, E_Pot=-685.23204746 Hartree, Unit is Angstrom C 1.2189382524 2.4636634581 2.0927579379 C 0.0757492206 2.8639257063 2.0413263722 C -1.2781188693 2.8708658116 1.9097752548 C -2.3788274697 2.4821942356 1.5058842397 C -3.1784237815 1.6708100477 0.7494357536 C -3.5401655702 0.9572789281 -0.2316975463 C -3.5926320678 -0.0405976629 -1.1177276251 C -3.2084993090 -0.9582383511 -1.8143009028 C -2.3565336508 -1.9574864934 -2.2284921154 C -1.3458017274 -2.6404305457 -2.1806827150 C -0.1044758794 -3.0683727641 -1.9194728477 C 1.0644767326 -3.0403077550 -1.6082556634 C 2.2713039800 -2.6797725984 -1.1052781883 C 3.1923572387 -1.9528746071 -0.6100513747 C 3.7217665049 -0.9081035641 0.0476942232 C 3.7313811622 0.0981981264 0.7331888548 C 3.3103749926 1.1708434750 1.4446180327 C 2.4105849883 1.8378490023 1.9520964775 18 # ORCA AIMD Position Step 555, t=555.00 fs, E_Pot=-685.23280726 Hartree, Unit is Angstrom C 1.2170409913 2.4648743731 2.1003979593 C 0.0709869655 2.8586259857 2.0468302035 C -1.2723824625 2.8734476005 1.9163776306 C -2.3802334997 2.4872771930 1.5135609120 C -3.1727689848 1.6732627847 0.7516108901 C -3.5324254880 0.9613996890 -0.2320338866 C -3.5918735677 -0.0375987563 -1.1177030836 C -3.2102169866 -0.9591015408 -1.8192517293 C -2.3578081589 -1.9594407539 -2.2378110477 C -1.3436049706 -2.6392008661 -2.1862578247 C -0.1051431092 -3.0738710159 -1.9254809463 C 1.0606272937 -3.0393386519 -1.6144887293 C 2.2697492539 -2.6741933329 -1.1050483521 C 3.1891418762 -1.9622929582 -0.6143111480 C 3.7210159381 -0.9102368053 0.0469652183 C 3.7295553328 0.0935496353 0.7357201293 C 3.3127820333 1.1718430011 1.4470488666 C 2.4096537312 1.8376135136 1.9542010644 18 # ORCA AIMD Position Step 556, t=556.00 fs, E_Pot=-685.23454576 Hartree, Unit is Angstrom C 1.2158950600 2.4660804316 2.1082197547 C 0.0657193575 2.8532807457 2.0527397907 C -1.2680019044 2.8754874467 1.9223556310 C -2.3804099576 2.4921733718 1.5212106615 C -3.1677438177 1.6748096632 0.7514817675 C -3.5239705551 0.9675228416 -0.2293008230 C -3.5909145836 -0.0349222133 -1.1181067717 C -3.2113575210 -0.9607140713 -1.8244430826 C -2.3594281910 -1.9609333134 -2.2466218517 C -1.3422557877 -2.6376505542 -2.1920446632 C -0.1061327351 -3.0793836169 -1.9318961680 C 1.0582217364 -3.0383612442 -1.6201583633 C 2.2700116998 -2.6669423015 -1.1039823263 C 3.1835285186 -1.9733857730 -0.6197529882 C 3.7202044832 -0.9125726709 0.0463463359 C 3.7278904969 0.0891264316 0.7383819896 C 3.3143343182 1.1728287058 1.4497808089 C 2.4091398789 1.8373253270 1.9556217801 18 # ORCA AIMD Position Step 557, t=557.00 fs, E_Pot=-685.23597004 Hartree, Unit is Angstrom C 1.2154268476 2.4672788840 2.1161718125 C 0.0604847597 2.8478788314 2.0590973840 C -1.2655331114 2.8769156378 1.9275989201 C -2.3792416320 2.4968594778 1.5288095005 C -3.1632208086 1.6756978084 0.7493370594 C -3.5149312164 0.9752997652 -0.2238535335 C -3.5896083333 -0.0327809665 -1.1190881019 C -3.2120492387 -0.9627158794 -1.8296040158 C -2.3613025550 -1.9620054977 -2.2548797303 C -1.3419040075 -2.6357478379 -2.1980585670 C -0.1074070418 -3.0848703691 -1.9386953190 C 1.0574171563 -3.0373525159 -1.6251786518 C 2.2712505202 -2.6586749525 -1.1025525857 C 3.1763427177 -1.9852795679 -0.6258070856 C 3.7192346968 -0.9152600909 0.0457613458 C 3.7263634627 0.0849034030 0.7411240406 C 3.3149999569 1.1737681558 1.4527935569 C 2.4090323541 1.8369865496 1.9563585322 18 # ORCA AIMD Position Step 558, t=558.00 fs, E_Pot=-685.23593920 Hartree, Unit is Angstrom C 1.2154644775 2.4684976750 2.1242057994 C 0.0558517572 2.8423854677 2.0659466034 C -1.2653129646 2.8777216862 1.9320661135 C -2.3768098207 2.5012404903 1.5362619535 C -3.1589556998 1.6763768245 0.7457352927 C -3.5055260803 0.9841158409 -0.2163730990 C -3.5878144728 -0.0312916336 -1.1207177258 C -3.2124492393 -0.9647086720 -1.8344493190 C -2.3633356961 -1.9627244436 -2.2625710013 C -1.3426351532 -2.6334894982 -2.2043105851 C -0.1087708215 -3.0902833196 -1.9458116072 C 1.0581501933 -3.0362982403 -1.6295325742 C 2.2723724444 -2.6502299592 -1.1013648124 C 3.1686913353 -1.9969090452 -0.6317562772 C 3.7180079048 -0.9184132602 0.0451573336 C 3.7249486515 0.0808052564 0.7438656846 C 3.3148138372 1.1745869721 1.4560335589 C 2.4092749155 1.8366358569 1.9564502008 18 # ORCA AIMD Position Step 559, t=559.00 fs, E_Pot=-685.23426136 Hartree, Unit is Angstrom C 1.2158014958 2.4697744828 2.1322853009 C 0.0523027346 2.8367578491 2.0733307301 C -1.2673878588 2.8779596553 1.9358018903 C -2.3733914925 2.5051607717 1.5434104375 C -3.1546155242 1.6774543953 0.7414495446 C -3.4960385223 0.9931627641 -0.2077919152 C -3.5854127792 -0.0304610820 -1.1229805058 C -3.2127106598 -0.9663227276 -1.8387269618 C -2.3654615696 -1.9631541186 -2.2697115463 C -1.3444401870 -2.6309134896 -2.2108089186 C -0.1099283979 -3.0955667157 -1.9531558487 C 1.0601538110 -3.0351985839 -1.6332769466 C 2.2721897933 -2.6425054599 -1.1010743202 C 3.1618075130 -2.0071728476 -0.6368363292 C 3.7164375826 -0.9220916829 0.0445189187 C 3.7236163669 0.0767240807 0.7465134407 C 3.3138733399 1.1751654496 1.4594151985 C 2.4097664028 1.8363477793 1.9559714450 18 # ORCA AIMD Position Step 560, t=560.00 fs, E_Pot=-685.23192982 Hartree, Unit is Angstrom C 1.2162615253 2.4711361631 2.1403889234 C 0.0501397648 2.8309625954 2.0812883891 C -1.2714799938 2.8777461010 1.9389424262 C -2.3694380904 2.5084184825 1.5500464705 C -3.1498246675 1.6796227813 0.7373721682 C -3.4867853916 1.0015366658 -0.1991800625 C -3.5823128479 -0.0301921792 -1.1257808116 C -3.2129553235 -0.9672704706 -1.8422527515 C -2.3676675245 -1.9633303273 -2.2763375525 C -1.3471991377 -2.6281064099 -2.2175569697 C -0.1105631090 -3.1006542889 -1.9606391119 C 1.0630076613 -3.0340735648 -1.6365328560 C 2.2696559417 -2.6362892992 -1.1022599989 C 3.1568201683 -2.0151220302 -0.6403704752 C 3.7144598754 -0.9262928956 0.0438741311 C 3.7223332261 0.0725434546 0.7489772002 C 3.3123241054 1.1753414323 1.4628249431 C 2.4103670528 1.8362271386 1.9550239653 18 # ORCA AIMD Position Step 561, t=561.00 fs, E_Pot=-685.23046641 Hartree, Unit is Angstrom C 1.2167471287 2.4725835925 2.1485053808 C 0.0494350583 2.8249921535 2.0898451573 C -1.2770014975 2.8772508709 1.9417083002 C -2.3655357685 2.5107844390 1.5559243483 C -3.1442303978 1.6835499906 0.7343744875 C -3.4780764465 1.0083568281 -0.1915959265 C -3.5784613226 -0.0302986444 -1.1289530826 C -3.2132551157 -0.9673801724 -1.8449288040 C -2.3700017071 -1.9632471546 -2.2824909540 C -1.3506806366 -2.6252046822 -2.2245486001 C -0.1104145317 -3.1054646756 -1.9681900951 C 1.0661974940 -3.0329674863 -1.6394687894 C 2.2641462339 -2.6320714815 -1.1052793431 C 3.1544841157 -2.0201541843 -0.6419145862 C 3.7120390687 -0.9309519598 0.0432929972 C 3.7210650961 0.0681624180 0.7511834999 C 3.3103401267 1.1749203577 1.4661289827 C 2.4109126793 1.8363986705 1.9537243285 18 # ORCA AIMD Position Step 562, t=562.00 fs, E_Pot=-685.23073572 Hartree, Unit is Angstrom C 1.2172645720 2.4740834315 2.1566188100 C 0.0500272931 2.8188813454 2.0989976761 C -1.2831196852 2.8766798083 1.9443801206 C -2.3623388778 2.5120313133 1.5607836100 C -3.1375939804 1.6897255393 0.7331169161 C -3.4701645617 1.0129067529 -0.1859006246 C -3.5738498402 -0.0305238912 -1.1322711976 C -3.2136244299 -0.9666106546 -1.8467471957 C -2.3725604438 -1.9628565671 -2.2882016680 C -1.3545561351 -2.6223893357 -2.2317562984 C -0.1093403957 -3.1098961146 -1.9757594120 C 1.0691675766 -3.0319531447 -1.6422809510 C 2.2556978012 -2.6299064791 -1.1101444908 C 3.1549599259 -2.0221520681 -0.6413727083 C 3.7091750562 -0.9359417814 0.0428820829 C 3.7197791889 0.0635199714 0.7530823776 C 3.3081013300 1.1736952560 1.4691816457 C 2.4112364171 1.8369885724 1.9521922909 18 # ORCA AIMD Position Step 563, t=563.00 fs, E_Pot=-685.23229411 Hartree, Unit is Angstrom C 1.2179246980 2.4755680582 2.1646972458 C 0.0515528039 2.8127153986 2.1087006802 C -1.2888797458 2.8762455563 1.9472593491 C -2.3604635065 2.5119822354 1.5643936840 C -3.1298856011 1.6982896339 0.7338443848 C -3.4631851338 1.0147868109 -0.1825635890 C -3.5685247288 -0.0305569829 -1.1354575848 C -3.2140199451 -0.9650564848 -1.8477904591 C -2.3754542818 -1.9620874106 -2.2934770202 C -1.3584359683 -2.6198658724 -2.2391234971 C -0.1073690071 -3.1138277464 -1.9833216142 C 1.0713830138 -3.0311297419 -1.6451702893 C 2.2450751336 -2.6293955437 -1.1164849522 C 3.1577553448 -2.0215046694 -0.6390303119 C 3.7059082784 -0.9410822063 0.0427716182 C 3.7184465347 0.0586210209 0.7546579462 C 3.3057686083 1.1714736876 1.4718377180 C 2.4111992612 1.8380993271 1.9505364851 18 # ORCA AIMD Position Step 564, t=564.00 fs, E_Pot=-685.23386730 Hartree, Unit is Angstrom C 1.2189120585 2.4769506445 2.1726988995 C 0.0535215928 2.8066120986 2.1188798537 C -1.2934092226 2.8761213301 1.9506120971 C -2.3603203434 2.5105811936 1.5666349596 C -3.1213298893 1.7089427304 0.7362756623 C -3.4571117478 1.0140127638 -0.1815534464 C -3.5625744165 -0.0300769701 -1.1382204086 C -3.2143565984 -0.9629156769 -1.8482127792 C -2.3787745299 -1.9608715266 -2.2983088340 C -1.3619277008 -2.6178307846 -2.2465766180 C -0.1046996257 -3.1171381178 -1.9908846643 C 1.0723784708 -3.0306112254 -1.6483284062 C 2.2335791216 -2.6298187166 -1.1236430434 C 3.1618903235 -2.0189792637 -0.6354686076 C 3.7023155049 -0.9461595425 0.0431010543 C 3.7170428465 0.0535257903 0.7559303450 C 3.3034530055 1.1681186986 1.4739804978 C 2.4107238215 1.8397819402 1.9488395180 18 # ORCA AIMD Position Step 565, t=565.00 fs, E_Pot=-685.23438959 Hartree, Unit is Angstrom C 1.2204359913 2.4781461918 2.1805882823 C 0.0554139920 2.8006930715 2.1294587110 C -1.2961082142 2.8763973607 1.9546194884 C -2.3619781849 2.5079429788 1.5675647095 C -3.1123768515 1.7209864234 0.7396462347 C -3.4517577921 1.0109903584 -0.1823802991 C -3.5561067306 -0.0287854122 -1.1402880917 C -3.2145282419 -0.9604467875 -1.8482120284 C -2.3825549581 -1.9591758284 -2.3026873529 C -1.3647102561 -2.6164311823 -2.2540465309 C -0.1016872223 -3.1197232902 -1.9985044764 C 1.0718349609 -3.0305063173 -1.6519117991 C 2.2226964190 -2.6303423567 -1.1308516469 C 3.1661857507 -2.0155078863 -0.6314058804 C 3.6984952565 -0.9509683900 0.0439964632 C 3.7155469210 0.0483418633 0.7569603229 C 3.3011905427 1.1635696628 1.4755432200 C 2.4098193310 1.8420184083 1.9471424380 18 # ORCA AIMD Position Step 566, t=566.00 fs, E_Pot=-685.23366811 Hartree, Unit is Angstrom C 1.2226748073 2.4790898416 2.1883443063 C 0.0567728438 2.7950601124 2.1403770155 C -1.2967492830 2.8770584423 1.9593498247 C -2.3651135761 2.5043641744 1.5674397065 C -3.1036216048 1.7334679245 0.7428857414 C -3.4468335425 1.0063806739 -0.1842713180 C -3.5492280030 -0.0264357933 -1.1414374380 C -3.2144279624 -0.9579205627 -1.8479976400 C -2.3867349649 -1.9570281831 -2.3066056707 C -1.3665958337 -2.6157336160 -2.2614821015 C -0.0988129638 -3.1215058822 -2.0062869480 C 1.0696552159 -3.0308944720 -1.6560090500 C 2.2137582339 -2.6302127200 -1.1374123166 C 3.1695351793 -2.0119854659 -0.6275384601 C 3.6945506803 -0.9553463969 0.0455527088 C 3.7139393988 0.0432180508 0.7578482702 C 3.2989320530 1.1578443326 1.4765149902 C 2.4085895017 1.8447167614 1.9454363094 18 # ORCA AIMD Position Step 567, t=567.00 fs, E_Pot=-685.23237196 Hartree, Unit is Angstrom C 1.2257195619 2.4797535996 2.1959585076 C 0.0572818555 2.7897785374 2.1515973734 C -1.2954712820 2.8779896414 1.9647581823 C -2.3690626135 2.5002901565 1.5666905579 C -3.0957013045 1.7453680023 0.7448500760 C -3.4420272040 1.0009251955 -0.1863926920 C -3.5420225760 -0.0228730493 -1.1415248120 C -3.2139710140 -0.9555593013 -1.8477453659 C -2.3911513575 -1.9545269866 -2.3100615726 C -1.3675546886 -2.6157148366 -2.2688548380 C -0.0966176017 -3.1224360138 -2.0143723394 C 1.0659852108 -3.0318063072 -1.6606208274 C 2.2077179053 -2.6288807494 -1.1428148263 C 3.1710743471 -2.0091315396 -0.6244300979 C 3.6905775636 -0.9591971175 0.0478217085 C 3.7122025002 0.0383225173 0.7587189952 C 3.2965516570 1.1510375327 1.4769395650 C 2.4072215137 1.8477189289 1.9436674744 18 # ORCA AIMD Position Step 568, t=568.00 fs, E_Pot=-685.23155908 Hartree, Unit is Angstrom C 1.2295338006 2.4801535243 2.2034296961 C 0.0568133656 2.7848719290 2.1631028325 C -1.2926837404 2.8790077595 1.9707132149 C -2.3729647894 2.4962397031 1.5658455892 C -3.0891990704 1.7557625163 0.7445181991 C -3.4370693062 0.9953114954 -0.1880131186 C -3.5345430571 -0.0180647036 -1.1405090381 C -3.2131090492 -0.9534911133 -1.8475631138 C -2.3955484531 -1.9518358633 -2.3130581158 C -1.3677119908 -2.6162678716 -2.2761553895 C -0.0956295014 -3.1224895129 -2.0229096537 C 1.0612018278 -3.0332111890 -1.6656537696 C 2.2050498302 -2.6260565541 -1.1467885124 C 3.1702533865 -2.0074207110 -0.6224583434 C 3.6866530965 -0.9625027747 0.0508032500 C 3.7103218153 0.0338209175 0.7597032651 C 3.2938709161 1.1433128468 1.4769046886 C 2.4059600195 1.8508171569 1.9417514757 18 # ORCA AIMD Position Step 569, t=569.00 fs, E_Pot=-685.23207812 Hartree, Unit is Angstrom C 1.2339385811 2.4803492211 2.2107548783 C 0.0554448621 2.7803252254 2.1748833484 C -1.2889425487 2.8799020386 1.9770320454 C -2.3759435962 2.4927088866 1.5654246029 C -3.0845603714 1.7639482736 0.7411447054 C -3.4317736097 0.9900931194 -0.1885969673 C -3.5268118703 -0.0121250996 -1.1384670899 C -3.2118393679 -0.9517252367 -1.8474695179 C -2.3996057400 -1.9491640927 -2.3156011326 C -1.3673231043 -2.6172215641 -2.2833857315 C -0.0962802845 -3.1216647609 -2.0320217737 C 1.0558500036 -3.0350179672 -1.6709342419 C 2.2057350924 -2.6217209661 -1.1493108027 C 3.1668600145 -2.0070541509 -0.6217903570 C 3.6828319979 -0.9653258148 0.0544399393 C 3.7082887277 0.0298558308 0.7609189136 C 3.2906883138 1.1348931093 1.4765300882 C 2.4050745227 1.8537762883 1.9395915720 18 # ORCA AIMD Position Step 570, t=570.00 fs, E_Pot=-685.23414512 Hartree, Unit is Angstrom C 1.2386285326 2.4804306548 2.2179196820 C 0.0534121326 2.7761006148 2.1869166578 C -1.2847998180 2.8804692356 1.9835212906 C -2.3772821805 2.4900719020 1.5658175860 C -3.0820142092 1.7695477768 0.7343913614 C -3.4260635430 0.9856171236 -0.1878744706 C -3.5188333396 -0.0052906438 -1.1355703042 C -3.2102108722 -0.9501473204 -1.8473927566 C -2.4029938692 -1.9467362232 -2.3177045317 C -1.3666950832 -2.6183861340 -2.2905471708 C -0.0988329327 -3.1199744768 -2.0417709124 C 1.0505393676 -3.0370876503 -1.6762408910 C 2.2092662921 -2.6161318551 -1.1506046106 C 3.1610566690 -2.0079242204 -0.6223529362 C 3.6791345605 -0.9678108315 0.0586141411 C 3.7061026863 0.0265361317 0.7624539503 C 3.2868336383 1.1260228772 1.4759390047 C 2.4048025830 1.8563779994 1.9371092417 18 # ORCA AIMD Position Step 571, t=571.00 fs, E_Pot=-685.23700846 Hartree, Unit is Angstrom C 1.2431929579 2.4805174883 2.2249037115 C 0.0511822111 2.7721293692 2.1991814930 C -1.2808514598 2.8805428360 1.9899760186 C -2.3765239330 2.4885199389 1.5672243819 C -3.0815341442 1.7725410251 0.7243446896 C -3.4199555437 0.9821123732 -0.1857451795 C -3.5105981385 0.0019968442 -1.1321606461 C -3.2082993580 -0.9485453673 -1.8471787675 C -2.4053777270 -1.9447796671 -2.3193832918 C -1.3662741785 -2.6195060703 -2.2976464340 C -0.1032332726 -3.1174707315 -2.0521181233 C 1.0457769059 -3.0392628344 -1.6813687804 C 2.2147911030 -2.6097574887 -1.1510778142 C 3.1532965298 -2.0097049634 -0.6238888457 C 3.6755777029 -0.9701148389 0.0631870416 C 3.7037882973 0.0238708306 0.7643296194 C 3.2821323949 1.1170336951 1.4752960725 C 2.4053664520 1.8583999717 1.9342353922 18 # ORCA AIMD Position Step 572, t=572.00 fs, E_Pot=-685.23949624 Hartree, Unit is Angstrom C 1.2472290245 2.4807107885 2.2316866170 C 0.0492238251 2.7683479612 2.2116477103 C -1.2774915409 2.8800091965 1.9962565754 C -2.3735649305 2.4880271350 1.5695844629 C -3.0828199470 1.7733158069 0.7115763279 C -3.4135722712 0.9795309566 -0.1824224484 C -3.5020905197 0.0092844281 -1.1285819154 C -3.2061906207 -0.9466616187 -1.8466426439 C -2.4065462213 -1.9434426740 -2.3206554476 C -1.3664208036 -2.6203898295 -2.3046966201 C -0.1091788946 -3.1142138160 -2.0629456179 C 1.0418946895 -3.0413867898 -1.6861692644 C 2.2211224611 -2.6032711286 -1.1513231281 C 3.1443803031 -2.0117994780 -0.6259158266 C 3.6721384830 -0.9724329928 0.0679962816 C 3.7013689139 0.0218262575 0.7665346639 C 3.2765047653 1.1081827832 1.4747194594 C 2.4068639198 1.8597155572 1.9309538226 18 # ORCA AIMD Position Step 573, t=573.00 fs, E_Pot=-685.24054693 Hartree, Unit is Angstrom C 1.2503721077 2.4810997180 2.2382515831 C 0.0480753029 2.7646868364 2.2243068479 C -1.2750653039 2.8788031988 2.0022499198 C -2.3685713433 2.4883908253 1.5726413967 C -3.0853534601 1.7725939928 0.6970206826 C -3.4071007193 0.9776854279 -0.1782645740 C -3.4932930511 0.0160438445 -1.1252551265 C -3.2039667846 -0.9442309826 -1.8455893283 C -2.4063717026 -1.9428176601 -2.3215472583 C -1.3675144715 -2.6208498559 -2.3117240933 C -0.1160539554 -3.1102905461 -2.0740511155 C 1.0389445154 -3.0433300308 -1.6905947016 C 2.2269843040 -2.5974175352 -1.1520027376 C 3.1352452251 -2.0135182962 -0.6278551361 C 3.6687964357 -0.9749120975 0.0729131756 C 3.6988965590 0.0202312512 0.7689713726 C 3.2698968439 1.0997499634 1.4743438885 C 2.4093126707 1.8602623538 1.9272881963 18 # ORCA AIMD Position Step 574, t=574.00 fs, E_Pot=-685.24003530 Hartree, Unit is Angstrom C 1.2523966472 2.4817206946 2.2445823035 C 0.0481412035 2.7610984664 2.2371541402 C -1.2736777404 2.8769187408 2.0079314368 C -2.3619541739 2.4892935512 1.5759885722 C -3.0884841986 1.7713484290 0.6818810054 C -3.4007932229 0.9761601608 -0.1738563901 C -3.4841953720 0.0218338839 -1.1225292140 C -3.2016670689 -0.9410645116 -1.8438751092 C -2.4049079654 -1.9428673736 -2.3220752168 C -1.3697869825 -2.6207928267 -2.3187636939 C -0.1231030162 -3.1057914359 -2.0851973557 C 1.0367533090 -3.0449974616 -1.6946910162 C 2.2311426944 -2.5929308001 -1.1537776505 C 3.1268716726 -2.0141536729 -0.6290968597 C 3.6655195350 -0.9776474678 0.0778507468 C 3.6964210324 0.0188787825 0.7715210752 C 3.2623524566 1.0918980417 1.4742403902 C 2.4125773973 1.8601023419 1.9233245082 18 # ORCA AIMD Position Step 575, t=575.00 fs, E_Pot=-685.23878660 Hartree, Unit is Angstrom C 1.2532518996 2.4825516348 2.2506631907 C 0.0496455165 2.7575674633 2.2501839670 C -1.2732212152 2.8743995879 2.0133555831 C -2.3542751646 2.4903714607 1.5791506733 C -3.0915342367 1.7706550715 0.6674481944 C -3.3949302647 0.9744083518 -0.1698914994 C -3.4748054404 0.0263345877 -1.1206597998 C -3.1992739429 -0.9370971421 -1.8414422131 C -2.4023767211 -1.9434283093 -2.3222431496 C -1.3733061537 -2.6202236873 -2.3258508979 C -0.1295437710 -3.1008067369 -2.0961437045 C 1.0349897936 -3.0463280938 -1.6985764637 C 2.2326531406 -2.5903803272 -1.1571662640 C 3.1200364620 -2.0131616512 -0.6291555875 C 3.6622833977 -0.9806677906 0.0827718501 C 3.6939922846 0.0175421829 0.7740552064 C 3.2539982151 1.0846841536 1.4744228830 C 2.4163889563 1.8594120370 1.9192080786 18 # ORCA AIMD Position Step 576, t=576.00 fs, E_Pot=-685.23790420 Hartree, Unit is Angstrom C 1.2530798342 2.4835126639 2.2564694206 C 0.0525815439 2.7541166556 2.2633813486 C -1.2733796866 2.8713309598 2.0186525966 C -2.3461727012 2.4912655521 1.5816477331 C -3.0938956009 1.7715258325 0.6549111963 C -3.3897722192 0.9718733295 -0.1670394899 C -3.4651613242 0.0293824878 -1.1197782449 C -3.1967068666 -0.9324280316 -1.8383485001 C -2.3991601155 -1.9442152825 -2.3220377401 C -1.3779491035 -2.6192541435 -2.3330139828 C -0.1346943289 -3.0954190428 -2.1066797966 C 1.0332594417 -3.0472908540 -1.7024081547 C 2.2310659761 -2.5900355188 -1.1624165212 C 3.1151016359 -2.0103146850 -0.6278084885 C 3.6590791112 -0.9839405104 0.0876829105 C 3.6916576272 0.0160178442 0.7764625577 C 3.2450422921 1.0780524908 1.4748438773 C 2.4203600855 1.8584731278 1.9151382953 18 # ORCA AIMD Position Step 577, t=577.00 fs, E_Pot=-685.23795696 Hartree, Unit is Angstrom C 1.2522063244 2.4844736482 2.2619658048 C 0.0567069047 2.7508099785 2.2767141150 C -1.2736914190 2.8678249454 2.0240034998 C -2.3382882216 2.4916591120 1.5830430389 C -3.0951105467 1.7747265197 0.6451706097 C -3.3855061191 0.9681572261 -0.1657760830 C -3.4553406789 0.0309801837 -1.1198861236 C -3.1938303173 -0.9273283227 -1.8347754897 C -2.3957711906 -1.9448448469 -2.3214311644 C -1.3833952920 -2.6181015149 -2.3402673526 C -0.1380630578 -3.0896989432 -2.1166463304 C 1.0311861533 -3.0478788691 -1.7063495454 C 2.2265183113 -2.5917991738 -1.1694361936 C 3.1119116962 -2.0057810398 -0.6251722041 C 3.6559204150 -0.9873819680 0.0926211302 C 3.6894560147 0.0141557096 0.7786673326 C 3.2357626107 1.0718523072 1.4754011699 C 2.4240254732 1.8576406778 1.9113541763 18 # ORCA AIMD Position Step 578, t=578.00 fs, E_Pot=-685.23866804 Hartree, Unit is Angstrom C 1.2511035957 2.4852725815 2.2671089575 C 0.0615718223 2.7477446382 2.2901301557 C -1.2736324828 2.8640015579 2.0296070678 C -2.3311872328 2.4913081120 1.5829883008 C -3.0949362860 1.7806010703 0.6386658614 C -3.3821909984 0.9631929505 -0.1662178588 C -3.4454651388 0.0312965722 -1.1208598428 C -3.1904717777 -0.9222311842 -1.8310240029 C -2.3927914870 -1.9448839206 -2.3203877443 C -1.3891603865 -2.6170632638 -2.3476078557 C -0.1394199003 -3.0837009804 -2.1259527721 C 1.0284824624 -3.0481037011 -1.7105406159 C 2.2196762574 -2.5952369900 -1.1778131084 C 3.1098459402 -2.0000935270 -0.6216830596 C 3.6528427153 -0.9908856315 0.0976335459 C 3.6874184404 0.0118842664 0.7806451444 C 3.2264748542 1.0658710679 1.4759555239 C 2.4268993933 1.8572977968 1.9081081320 18 # ORCA AIMD Position Step 579, t=579.00 fs, E_Pot=-685.23936202 Hartree, Unit is Angstrom C 1.2503173647 2.4857413023 2.2718547232 C 0.0665967082 2.7450355870 2.3035675541 C -1.2727371187 2.8599603189 2.0356368490 C -2.3252642691 2.4900732448 1.5812710157 C -3.0933695851 1.7889877690 0.6353010758 C -3.3797367100 0.9573295794 -0.1680531886 C -3.4356904732 0.0306414834 -1.1224729869 C -3.1864461326 -0.9176836476 -1.8274841115 C -2.3907749661 -1.9439239067 -2.3188750471 C -1.3946820878 -2.6164633744 -2.3550193415 C -0.1388215536 -3.0774627855 -2.1345902367 C 1.0250014225 -3.0479907120 -1.7150758413 C 2.2115369774 -2.5996985064 -1.1869248657 C 3.1080033454 -1.9940143400 -0.6179835491 C 3.6498939578 -0.9943562985 0.1027561718 C 3.6855655415 0.0092182978 0.7824279545 C 3.2174772392 1.0598911651 1.4763654999 C 2.4285561923 1.8577871019 1.9056259050 18 # ORCA AIMD Position Step 580, t=580.00 fs, E_Pot=-685.23962664 Hartree, Unit is Angstrom C 1.2503671701 2.4857361699 2.2761686761 C 0.0711835680 2.7427926275 2.3169687557 C -1.2707097678 2.8557527592 2.0421996139 C -2.3206619199 2.4879423073 1.5778511546 C -3.0906155788 1.7992801725 0.6345160911 C -3.3779292801 0.9512715366 -0.1706205169 C -3.4261864932 0.0294176202 -1.1244340896 C -3.1815870001 -0.9142649017 -1.8245793861 C -2.3901315784 -1.9416699925 -2.3168778083 C -1.3994427768 -2.6165788294 -2.3624797737 C -0.1365943766 -3.0710058361 -2.1426353623 C 1.0207689457 -3.0475720100 -1.7199897865 C 2.2031788982 -2.6044746482 -1.1960888012 C 3.1054335564 -1.9883549187 -0.6147662138 C 3.6471202119 -0.9977453216 0.1079942142 C 3.6839067719 0.0062492938 0.7840986291 C 3.2089857997 1.0537567531 1.4765272953 C 2.4287118461 1.8593373289 1.9040637507 18 # ORCA AIMD Position Step 581, t=581.00 fs, E_Pot=-685.23957252 Hartree, Unit is Angstrom C 1.2516370501 2.4851685200 2.2800370368 C 0.0748345016 2.7410976443 2.3302881249 C -1.2674902583 2.8513682357 2.0493075868 C -2.3172378406 2.4850338588 1.5728740160 C -3.0870166638 1.8106019681 0.6354660393 C -3.3764926424 0.9459006556 -0.1730930456 C -3.4171138870 0.0280542920 -1.1264355151 C -3.1757812598 -0.9124817868 -1.8226930786 C -2.3910227320 -1.9380226848 -2.3144144896 C -1.4030894741 -2.6175683444 -2.3699633921 C -0.1332830319 -3.0643393508 -2.1502403268 C 1.0159948218 -3.0468786678 -1.7252490052 C 2.1955570379 -2.6089307826 -1.2046902102 C 3.1013223522 -1.9838196165 -0.6126370226 C 3.6445506058 -1.0010777788 0.1133060856 C 3.6824415005 0.0031220239 0.7857748336 C 3.2010877245 1.0474305803 1.4764064215 C 2.4272808984 1.8620075775 1.9034780938 18 # ORCA AIMD Position Step 582, t=582.00 fs, E_Pot=-685.23958486 Hartree, Unit is Angstrom C 1.2542840719 2.4840269309 2.2834744692 C 0.0772484078 2.7399868158 2.3434899073 C -1.2632532970 2.8467389625 2.0568732067 C -2.3145957256 2.4815781502 1.5666537337 C -3.0829731341 1.8220086888 0.6372221709 C -3.3751539344 0.9420694339 -0.1746815691 C -3.4086012334 0.0269327646 -1.1282029668 C -3.1690049790 -0.9126581310 -1.8220894729 C -2.3933042006 -1.9331279888 -2.3115534323 C -1.4055093751 -2.6194294813 -2.3774391499 C -0.1295727730 -3.0574661984 -2.1576109650 C 1.0110568764 -3.0459335725 -1.7307531532 C 2.1893764599 -2.6125878099 -1.2122616456 C 3.0951033457 -1.9809032471 -0.6120246735 C 3.6421847341 -1.0044633690 0.1185947962 C 3.6811607693 0.0000030086 0.7875863047 C 3.1937292642 1.0410197192 1.4760503800 C 2.4243949878 1.8656666656 1.9038161000 18 # ORCA AIMD Position Step 583, t=583.00 fs, E_Pot=-685.23991487 Hartree, Unit is Angstrom C 1.2581885670 2.4823877576 2.2865303810 C 0.0783708553 2.7394426290 2.3565400173 C -1.2583496611 2.8417610613 2.0647277310 C -2.3121682484 2.4778803148 1.5596279517 C -3.0788782527 1.8326495881 0.6389347950 C -3.3736908993 0.9404353237 -0.1747948733 C -3.4007295333 0.0263244092 -1.1295352651 C -3.1613527421 -0.9148419418 -1.8228463643 C -2.3965347151 -1.9273832617 -2.3084244761 C -1.4068357353 -2.6219981868 -2.3848671842 C -0.1261921939 -3.0503897414 -2.1649740240 C 1.0064501916 -3.0447477996 -1.7363506646 C 2.1850302913 -2.6151621793 -1.2185238829 C 3.0865126467 -1.9798364860 -0.6131306027 C 3.6399845136 -1.0080856991 0.1237109893 C 3.6800487772 -0.0029539553 0.7896498346 C 3.1867425464 1.0347612150 1.4755777174 C 2.4203786161 1.8700125773 1.9049286859 18 # ORCA AIMD Position Step 584, t=584.00 fs, E_Pot=-685.24047441 Hartree, Unit is Angstrom C 1.2629621072 2.4804104342 2.2892896658 C 0.0783884095 2.7393969757 2.3694007425 C -1.2532188933 2.8363221917 2.0726550984 C -2.3093281158 2.4742724236 1.5522937762 C -3.0750674423 1.8418760363 0.6399417128 C -3.3719584851 0.9413587208 -0.1731327460 C -3.3935232179 0.0263557413 -1.1303218674 C -3.1530508910 -0.9187543090 -1.8248204738 C -2.4000498365 -1.9213917324 -2.3052220506 C -1.4073921343 -2.6249916032 -2.3922006146 C -0.1237996958 -3.0431189593 -2.1725383288 C 1.0026986329 -3.0433218486 -1.7418696168 C 2.1825840879 -2.6165789809 -1.2234004985 C 3.0756044635 -1.9805714801 -0.6159118393 C 3.6378724646 -1.0121680519 0.1284728280 C 3.6790816396 -0.0056420280 0.7920458159 C 3.1798982193 1.0289713116 1.4751501285 C 2.4156933754 1.8746261258 1.9065988759 18 # ORCA AIMD Position Step 585, t=585.00 fs, E_Pot=-685.24092192 Hartree, Unit is Angstrom C 1.2680125545 2.4783179205 2.2918697766 C 0.0776733296 2.7397442073 2.3820296614 C -1.2483041594 2.8303249950 2.0804300613 C -2.3054952435 2.4710647213 1.5451349364 C -3.0717802061 1.8492979241 0.6398280899 C -3.3698966570 0.9448726276 -0.1697088813 C -3.3869516722 0.0270092413 -1.1305409680 C -3.1444476970 -0.9238053217 -1.8276580234 C -2.4030757134 -1.9158802155 -2.3021944440 C -1.4076002263 -2.6280747657 -2.3993915570 C -0.1228653244 -3.0356723782 -2.1804536192 C 1.0002398630 -3.0416502520 -1.7471621151 C 2.1817899103 -2.6169677659 -1.2270165521 C 3.0627387058 -1.9827993433 -0.6200904047 C 3.6357397377 -1.0169215528 0.1327002675 C 3.6782259009 -0.0080300157 0.7947993519 C 3.1729635267 1.0239758502 1.4749346952 C 2.4108637507 1.8790438851 1.9085817757 18 # ORCA AIMD Position Step 586, t=586.00 fs, E_Pot=-685.24090995 Hartree, Unit is Angstrom C 1.2726443784 2.4763649020 2.2944117437 C 0.0766983359 2.7403616542 2.3943833831 C -1.2439819734 2.8237027052 2.0878535031 C -2.3002223418 2.4685046860 1.5385542583 C -3.0691344209 1.8548014119 0.6384499460 C -3.3675251324 0.9507075935 -0.1648225181 C -3.3809411567 0.0281574996 -1.1302354142 C -3.1359764760 -0.9291780733 -1.8308522115 C -2.4048546796 -1.9115968203 -2.2996193661 C -1.4078828191 -2.6309314619 -2.4064005654 C -0.1235769548 -3.0280801830 -2.1887779636 C 0.9993134777 -3.0397269601 -1.7521505000 C 2.1821282540 -2.6166431812 -1.2296827583 C 3.0485431180 -1.9859934509 -0.6251840957 C 3.6334598610 -1.0224906584 0.1362549574 C 3.6774378648 -0.0101813954 0.7978686393 C 3.1657540604 1.0200444837 1.4750686781 C 2.4063999694 1.8828312049 1.9106432645 18 # ORCA AIMD Position Step 587, t=587.00 fs, E_Pot=-685.24033961 Hartree, Unit is Angstrom C 1.2761702212 2.4748026898 2.2970638907 C 0.0759470725 2.7411292028 2.4064236160 C -1.2405161494 2.8164255301 2.0947788588 C -2.2932464106 2.4667515423 1.5328270281 C -3.0671159972 1.8585387367 0.6359285031 C -3.3649332348 0.9583475185 -0.1590005781 C -3.3753924602 0.0296148072 -1.1294798916 C -3.1280944383 -0.9339638435 -1.8338322335 C -2.4047638294 -1.9092000182 -2.2977666532 C -1.4085849879 -2.6333202195 -2.4132063729 C -0.1257972780 -3.0203875247 -2.1974624333 C 0.9998863402 -3.0375508573 -1.7568604225 C 2.1828844946 -2.6160641925 -1.2318548500 C 3.0338449658 -1.9894773854 -0.6305638351 C 3.6309048151 -1.0289091476 0.1390715748 C 3.6766627142 -0.0122564603 0.8011470540 C 3.1581689536 1.0173403594 1.4756350193 C 2.4027299120 1.8856435431 1.9125933337 18 # ORCA AIMD Position Step 588, t=588.00 fs, E_Pot=-685.23948466 Hartree, Unit is Angstrom C 1.2780140256 2.4738443370 2.2999637872 C 0.0758372734 2.7419455539 2.4181206672 C -1.2380339050 2.8085033166 2.1011282000 C -2.2845062955 2.4658687421 1.5280815488 C -3.0655868453 1.8608917035 0.6326166586 C -3.3622666103 0.9671033757 -0.1529236949 C -3.3702003419 0.0311847726 -1.1283541375 C -3.1212060422 -0.9373194062 -1.8360609991 C -2.4024194367 -1.9091472969 -2.2968533241 C -1.4099196036 -2.6351111481 -2.4198118867 C -0.1290882168 -3.0126573997 -2.2063600415 C 1.0016398035 -3.0351313626 -1.7614294433 C 2.1832623197 -2.6157657145 -1.2340664834 C 3.0195680610 -1.9925186490 -0.6355346602 C 3.6279629903 -1.0360764158 0.1411785296 C 3.6758347903 -0.0144942033 0.8044748382 C 3.1502106386 1.0158893557 1.4766450302 C 2.4001429868 1.8872711570 1.9143114207 18 # ORCA AIMD Position Step 589, t=589.00 fs, E_Pot=-685.23887369 Hartree, Unit is Angstrom C 1.2778012645 2.4736334672 2.3032159779 C 0.0766575434 2.7427400643 2.4294552445 C -1.2365110523 2.7999882131 2.1069034721 C -2.2741410616 2.4658276277 1.5243000730 C -3.0643104645 1.8624107824 0.6290385596 C -3.3597105176 0.9761975455 -0.1473429159 C -3.3652711780 0.0326954284 -1.1269254719 C -3.1155869012 -0.9386141293 -1.8371231563 C -2.3977629991 -1.9115936343 -2.2969979113 C -1.4119288278 -2.6363079510 -2.4262469478 C -0.1327977985 -3.0049725482 -2.2152555757 C 1.0040240157 -3.0324916702 -1.7660875360 C 2.1825345942 -2.6162616283 -1.2368313096 C 3.0065898277 -1.9944459077 -0.6394446451 C 3.6245529687 -1.0437633662 0.1426964612 C 3.6748786312 -0.0171741161 0.8076649405 C 3.1419917493 1.0155672444 1.4780317559 C 2.3987477796 1.8876670407 1.9157638696 18 # ORCA AIMD Position Step 590, t=590.00 fs, E_Pot=-685.23889591 Hartree, Unit is Angstrom C 1.2754269194 2.4742197331 2.3068742639 C 0.0785137010 2.7434808335 2.4404154901 C -1.2357602424 2.7909788649 2.1121945914 C -2.2624770301 2.4665193349 1.5213329588 C -3.0629954668 1.8637242250 0.6257997325 C -3.3574646657 0.9848604982 -0.1429871506 C -3.3605375888 0.0340275733 -1.1252350237 C -3.1113315816 -0.9375369410 -1.8367882762 C -2.3911131182 -1.9163260953 -2.2981881666 C -1.4144547967 -2.6370605497 -2.4325663475 C -0.1361891974 -2.9974341824 -2.2239086983 C 1.0063569646 -3.0296700852 -1.7711179028 C 2.1802124459 -2.6179263590 -1.2405235134 C 2.9955769665 -1.9947790719 -0.6418097586 C 3.6206326630 -1.0516425801 0.1438174557 C 3.6737109436 -0.0205661909 0.8105350975 C 3.1337346065 1.0161014310 1.4796500605 C 2.3984499861 1.8869591656 1.9170124305 18 # ORCA AIMD Position Step 591, t=591.00 fs, E_Pot=-685.23941859 Hartree, Unit is Angstrom C 1.2710936478 2.4755479999 2.3109319598 C 0.0812897951 2.7441791924 2.4509953753 C -1.2354298917 2.7816212049 2.1171823990 C -2.2500020402 2.4677719724 1.5189226362 C -3.0613509624 1.8654221741 0.6234727258 C -3.3557094018 0.9924370048 -0.1404636681 C -3.3559681802 0.0351405841 -1.1232838087 C -3.1083408522 -0.9341402339 -1.8350389377 C -2.3831610843 -1.9227601670 -2.3002759026 C -1.4171263339 -2.6376652672 -2.4388453233 C -0.1385823649 -2.9901538748 -2.2321014480 C 1.0079437940 -3.0267206643 -1.7768078090 C 2.1761814552 -2.6208891125 -1.2452728829 C 2.9868452009 -1.9933416103 -0.6424220576 C 3.6162033362 -1.0593350098 0.1447750106 C 3.6722451751 -0.0248781656 0.8129409810 C 3.1257581148 1.0170881749 1.4812849253 C 2.3989581502 1.8854393900 1.9182080594 18 # ORCA AIMD Position Step 592, t=592.00 fs, E_Pot=-685.23986032 Hartree, Unit is Angstrom C 1.2653067232 2.4774638098 2.3153225190 C 0.0846378962 2.7448895123 2.4612002131 C -1.2350306560 2.7720993837 2.1221302533 C -2.2373157438 2.4693747691 1.5167373772 C -3.0591452332 1.8679332954 0.6224759045 C -3.3545684696 0.9984967708 -0.1401594799 C -3.3515715402 0.0360870638 -1.1210238107 C -3.1063491961 -0.9288106850 -1.8320605734 C -2.3748860214 -1.9300192322 -2.3030011724 C -1.4193878672 -2.6385367252 -2.4451755557 C -0.1394780244 -2.9832419280 -2.2396807418 C 1.0081965684 -3.0237087556 -1.7834012030 C 2.1707439293 -2.6249900709 -1.2509216465 C 2.9802986461 -1.9903072175 -0.6414001313 C 3.6113076334 -1.0664658990 0.1458095642 C 3.6703950982 -0.0302127338 0.8148043960 C 3.1184408738 1.0180347644 1.4826750782 C 2.3998311237 1.8835205772 1.9195680320 18 # ORCA AIMD Position Step 593, t=593.00 fs, E_Pot=-685.23972989 Hartree, Unit is Angstrom C 1.2588124282 2.4797381630 2.3199337260 C 0.0880159608 2.7457030373 2.4710549069 C -1.2340046983 2.7626132454 2.1273530705 C -2.2250484421 2.4711103400 1.5144215853 C -3.0562547637 1.8714259631 0.6229745153 C -3.3540762747 1.0029225784 -0.1421656321 C -3.3473924704 0.0370102884 -1.1183599465 C -3.1049852295 -0.9221807990 -1.8281962159 C -2.3673855394 -1.9370926517 -2.3060433614 C -1.4205962032 -2.6401385817 -2.4516567832 C -0.1386419530 -2.9767934503 -2.2465920195 C 1.0067409376 -3.0207017423 -1.7910573125 C 2.1645360612 -2.6298238444 -1.2570682213 C 2.9754785752 -1.9861557463 -0.6391522830 C 3.6060203848 -1.0727205516 0.1471349399 C 3.6680814526 -0.0365447568 0.8161298984 C 3.1121604053 1.0184315552 1.4835526043 C 2.4005645586 1.8816579585 1.9213333983 18 # ORCA AIMD Position Step 594, t=594.00 fs, E_Pot=-685.23911151 Hartree, Unit is Angstrom C 1.2524910434 2.4821049260 2.3246299061 C 0.0907760934 2.7467336478 2.4806095029 C -1.2318357531 2.7533479879 2.1331604925 C -2.2137613392 2.4727906999 1.5116573382 C -3.0526863162 1.8757722153 0.6248430889 C -3.3541646382 1.0059346150 -0.1462569627 C -3.3435017643 0.0381212618 -1.1151647975 C -3.1038407274 -0.9150126113 -1.8238834938 C -2.3616560678 -1.9430347356 -2.3090826842 C -1.4201821909 -2.6428724192 -2.4583817325 C -0.1361470801 -2.9708801725 -2.2528984390 C 1.0035087045 -3.0177564417 -1.7998132197 C 2.1583549144 -2.6348493228 -1.2631772882 C 2.9716994117 -1.9815561420 -0.6362701595 C 3.6004338879 -1.0778976188 0.1489025395 C 3.6652370733 -0.0437113122 0.8170137345 C 3.1072185891 1.0178467750 1.4836929256 C 2.4007007778 1.8802453277 1.9237137072 18 # ORCA AIMD Position Step 595, t=595.00 fs, E_Pot=-685.23852343 Hartree, Unit is Angstrom C 1.2471965200 2.4843092206 2.3292795888 C 0.0923068282 2.7480913434 2.4899325461 C -1.2281739905 2.7444465185 2.1397843748 C -2.2038367687 2.4742929146 1.5082402220 C -3.0485695087 1.8805924059 0.6276995143 C -3.3546818982 1.0080351482 -0.1519400777 C -3.3399813042 0.0396349461 -1.1113259873 C -3.1025409123 -0.9080600802 -1.8195712948 C -2.3583776180 -1.9471551629 -2.3118615302 C -1.4178276601 -2.6469556305 -2.4654125684 C -0.1323493735 -2.9655497276 -2.2587676427 C 0.9987678756 -3.0149126344 -1.8095742927 C 2.1529594387 -2.6395242266 -1.2687154631 C 2.9682270795 -1.9772195319 -0.6333901632 C 3.5946439383 -1.0819185518 0.1511908892 C 3.6618137635 -0.0514425434 0.8176222360 C 3.1037774142 1.0160142434 1.4829622589 C 2.3999288688 1.8795241220 1.9268374578 18 # ORCA AIMD Position Step 596, t=596.00 fs, E_Pot=-685.23831463 Hartree, Unit is Angstrom C 1.2436025868 2.4861516182 2.3337816094 C 0.0921843196 2.7498560851 2.4990961637 C -1.2229375809 2.7359916500 2.1473161656 C -2.1954150413 2.4755775225 1.5041267009 C -3.0441209630 1.8853530016 0.6309979934 C -3.3554253579 1.0098971265 -0.1585547582 C -3.3369093046 0.0417113821 -1.1067838210 C -3.1007856813 -0.9019691684 -1.8156539512 C -2.3577696677 -1.9491402160 -2.3142209977 C -1.4136124443 -2.6523267424 -2.4727616886 C -0.1278435630 -2.9608318889 -2.2644548496 C 0.9931390043 -3.0121873030 -1.8201018283 C 2.1489214989 -2.6434030630 -1.2732561735 C 2.9644203800 -1.9737770962 -0.6310779186 C 3.5887318800 -1.0848479055 0.1539851346 C 3.6577859683 -0.0593774084 0.8181790948 C 3.1018198991 1.0128898603 1.4813498275 C 2.3981516328 1.8795203725 1.9307155100 18 # ORCA AIMD Position Step 597, t=597.00 fs, E_Pot=-685.23827134 Hartree, Unit is Angstrom C 1.2420816272 2.4875190151 2.3380838457 C 0.0903028910 2.7520544793 2.5081649658 C -1.2163653116 2.7280006425 2.1556678864 C -2.1883792927 2.4766857544 1.4994496814 C -3.0395896809 1.8894941213 0.6341522396 C -3.3561853248 1.0122277254 -0.1653959729 C -3.3343403472 0.0444015604 -1.1015681323 C -3.0983734933 -0.8972048982 -1.8124170949 C -2.3595571572 -1.9490779116 -2.3161116812 C -1.4080598254 -2.6586202473 -2.4803818020 C -0.1233934928 -2.9567401181 -2.2702813276 C 0.9875472221 -3.0095799541 -1.8310258978 C 2.1465452972 -2.6461938704 -1.2765382998 C 2.9598240320 -1.9716880431 -0.6297421391 C 3.5827493840 -1.0869072174 0.1571578209 C 3.6531530288 -0.0670876371 0.8189487440 C 3.1011460887 1.0086696451 1.4789773355 C 2.3955020463 1.8800284180 1.9352294515 18 # ORCA AIMD Position Step 598, t=598.00 fs, E_Pot=-685.23790594 Hartree, Unit is Angstrom C 1.2426395826 2.4884005388 2.3421958961 C 0.0869412694 2.7546481543 2.5171881279 C -1.2089823985 2.7204354801 2.1645875641 C -2.1824074116 2.4777158518 1.4944840573 C -3.0352005420 1.8925428542 0.6366486036 C -3.3567836561 1.0156494151 -0.1718288352 C -3.3322931831 0.0476079106 -1.0958201945 C -3.0952100507 -0.8939970005 -1.8099964939 C -2.3630822106 -1.9473774501 -2.3175823590 C -1.4020361571 -2.6652447539 -2.4881813297 C -0.1197942876 -2.9532790106 -2.2765811387 C 0.9830735131 -3.0070766515 -1.8419057870 C 2.1458413363 -2.6477889485 -1.2785012825 C 2.9542285643 -1.9711815367 -0.6295788512 C 3.5767068863 -1.0884441846 0.1604875752 C 3.6479366886 -0.0741328884 0.8202028408 C 3.1014124107 1.0037420719 1.4760771292 C 2.3923011259 1.8806637104 1.9401560823 18 # ORCA AIMD Position Step 599, t=599.00 fs, E_Pot=-685.23701521 Hartree, Unit is Angstrom C 1.2449501014 2.4888763709 2.3461849246 C 0.0827233026 2.7575438549 2.5261997461 C -1.2015003851 2.7132207756 2.1737129788 C -2.1770724423 2.4787853293 1.4895759678 C -3.0311045639 1.8941998970 0.6381361511 C -3.3571005973 1.0206064170 -0.1773806159 C -3.3307429106 0.0510922727 -1.0897835053 C -3.0913035763 -0.8923320580 -1.8083669687 C -2.3674906339 -1.9446282481 -2.3187489372 C -1.3965713296 -2.6715158591 -2.4960509243 C -0.1176989915 -2.9504509805 -2.2836383079 C 0.9807400026 -3.0046532543 -1.8523217019 C 2.1465521232 -2.6482652644 -1.2792809300 C 2.9476848603 -1.9722378075 -0.6305518171 C 3.5705699148 -1.0898774413 0.1636946142 C 3.6421755442 -0.0801229574 0.8221808031 C 3.1021989380 0.9986042990 1.4729486719 C 2.3889783680 1.8809482433 1.9452177867 18 # ORCA AIMD Position Step 600, t=600.00 fs, E_Pot=-685.23589812 Hartree, Unit is Angstrom C 1.2484665589 2.4890859803 2.3501591382 C 0.0784924158 2.7606162531 2.5352228294 C -1.1946852674 2.7062690091 2.1826464148 C -2.1719547703 2.4799940385 1.4850613667 C -3.0273459213 1.8943782033 0.6384742057 C -3.3570876218 1.0273139348 -0.1817972547 C -3.3296285439 0.0545194042 -1.0837653516 C -3.0867451365 -0.8919895032 -1.8073639900 C -2.3719212049 -1.9414556231 -2.3197594805 C -1.3926682267 -2.6767854637 -2.5038878776 C -0.1174457146 -2.9482651655 -2.2916198318 C 0.9812734270 -3.0022811640 -1.8619715235 C 2.1482113369 -2.6478637137 -1.2791838623 C 2.9404859325 -1.9746057664 -0.6324061442 C 3.5642683567 -1.0916159660 0.1664968505 C 3.6359182468 -0.0847844418 0.8250479700 C 3.1030816115 0.9937723552 1.4699097551 C 2.3859793671 1.8804066925 1.9501355847 18 # ORCA AIMD Position Step 601, t=601.00 fs, E_Pot=-685.23506072 Hartree, Unit is Angstrom C 1.2525610520 2.4891877270 2.3542428361 C 0.0751517358 2.7637342753 2.5442717237 C -1.1892378343 2.6995008518 2.1910189384 C -2.1667283481 2.4813993729 1.4812054587 C -3.0238539103 1.8932065752 0.6377430045 C -3.3567671931 1.0357412467 -0.1850602167 C -3.3288620818 0.0575166556 -1.0780895314 C -3.0816873819 -0.8926027690 -1.8067251447 C -2.3756486315 -1.9384097466 -2.3207618329 C -1.3911523744 -2.6805376419 -2.5116123248 C -0.1189408972 -2.9467399579 -2.3005274103 C 0.9849229228 -2.9999318375 -1.8707435544 C 2.1502225297 -2.6469512222 -1.2786391950 C 2.9331142525 -1.9778549120 -0.6347167470 C 3.5577188902 -1.0939691919 0.1686730189 C 3.6292200682 -0.0880204802 0.8288548969 C 3.1036906205 0.9897095728 1.4672577108 C 2.3836886356 1.8786484464 1.9546728602 18 # ORCA AIMD Position Step 602, t=602.00 fs, E_Pot=-685.23489290 Hartree, Unit is Angstrom C 1.2566505137 2.4893245684 2.3585490349 C 0.0734972295 2.7667779070 2.5533446181 C -1.1856797486 2.6928642117 2.1985434114 C -2.1612084997 2.4830074220 1.4781733870 C -3.0204603368 1.8910012088 0.6362190293 C -3.3562262122 1.0456205791 -0.1873769978 C -3.3283466589 0.0597398040 -1.0730491619 C -3.0763140255 -0.8937317700 -1.8061408599 C -2.3781629479 -1.9359040144 -2.3218799578 C -1.3925659750 -2.6824353737 -2.5191683832 C -0.1216845265 -2.9459049453 -2.3101962800 C 0.9914076236 -2.9975853329 -1.8787345664 C 2.1519545300 -2.6459638478 -1.2781376555 C 2.9261690919 -1.9814519855 -0.6369562692 C 3.5508484968 -1.0970721915 0.1701158216 C 3.6221405524 -0.0899403641 0.8335169788 C 3.1037455398 0.9867794112 1.4652368094 C 2.3823732345 1.8754198680 1.9586667959 18 # ORCA AIMD Position Step 603, t=603.00 fs, E_Pot=-685.23549250 Hartree, Unit is Angstrom C 1.2602844619 2.4895958082 2.3631598949 C 0.0740925474 2.7696484650 2.5624156267 C -1.1842806906 2.6863461878 2.2050486104 C -2.1553584958 2.4847773654 1.4760239027 C -3.0169308574 1.8882179083 0.6343246245 C -3.3556026675 1.0564870433 -0.1891378137 C -3.3279880715 0.0609165514 -1.0688762034 C -3.0708212235 -0.8949275155 -1.8053002142 C -2.3792017253 -1.9341819697 -2.3232004010 C -1.3971044250 -2.6823455805 -2.5265192645 C -0.1248954935 -2.9457878605 -2.3203367816 C 0.9999793315 -2.9952379422 -1.8862183120 C 2.1528507461 -2.6453302258 -1.2781458629 C 2.9202553075 -1.9848646361 -0.6385960864 C 3.5436198466 -1.1008476691 0.1708641977 C 3.6147458478 -0.0908586177 0.8388105109 C 3.1030766628 0.9852180175 1.4640228935 C 2.3821497237 1.8706382283 1.9620441530 18 # ORCA AIMD Position Step 604, t=604.00 fs, E_Pot=-685.23668231 Hartree, Unit is Angstrom C 1.2631967997 2.4900441322 2.3681144667 C 0.0771841021 2.7722712275 2.5714289665 C -1.1850122607 2.6799788337 2.2104996732 C -2.1492746619 2.4866343515 1.4747221360 C -3.0130074211 1.8853802542 0.6325541562 C -3.3550637137 1.0677488455 -0.1908458129 C -3.3277054758 0.0608784552 -1.0657228270 C -3.0653962018 -0.8957894972 -1.8039328191 C -2.3787613878 -1.9333022439 -2.3247599676 C -1.4045759348 -2.6803462833 -2.5336440794 C -0.1277176159 -2.9464007551 -2.3306026086 C 1.0095806946 -2.9929103151 -1.8935873103 C 2.1525460097 -2.6453802530 -1.2790119786 C 2.9158588753 -1.9876774478 -0.6392185050 C 3.5360440765 -1.1050133036 0.1711044304 C 3.6071083614 -0.0912471496 0.8444036573 C 3.1016361369 0.9851093737 1.4637060435 C 2.3829676012 1.8644060351 1.9648309101 18 # ORCA AIMD Position Step 605, t=605.00 fs, E_Pot=-685.23800668 Hartree, Unit is Angstrom C 1.2653297181 2.4906502179 2.3734063090 C 0.0826704587 2.7745950959 2.5803033894 C -1.1875431665 2.6738401216 2.2150065855 C -2.1431585916 2.4884823512 1.4741558329 C -3.0084574047 1.8829904852 0.6313779798 C -3.3547775457 1.0787879360 -0.1930238979 C -3.3274396660 0.0595801836 -1.0636468553 C -3.0601945247 -0.8960194470 -1.8018446376 C -2.3770953456 -1.9331272521 -2.3265401764 C -1.4143980590 -2.6767277223 -2.5405430215 C -0.1294196098 -2.9477260614 -2.3406690308 C 1.0190371366 -2.9906495025 -1.9012773545 C 2.1509629211 -2.6462640405 -1.2808813151 C 2.9132311721 -1.9896921768 -0.6386173082 C 3.5281828851 -1.1091375182 0.1711379608 C 3.5993002636 -0.0916492488 0.8499143084 C 3.0995075669 0.9863667009 1.4642775119 C 2.3846081557 1.8570105323 1.9671552523 18 # ORCA AIMD Position Step 606, t=606.00 fs, E_Pot=-685.23881461 Hartree, Unit is Angstrom C 1.2668314422 2.4913362487 2.3789881589 C 0.0901300015 2.7765951643 2.5889458292 C -1.1912886076 2.6680444233 2.2188130943 C -2.1372808732 2.4902216162 1.4741547029 C -3.0031211736 1.8814355576 0.6311447185 C -3.3548790660 1.0890692134 -0.1961131292 C -3.3271605460 0.0571071536 -1.0626086220 C -3.0553218642 -0.8954607964 -1.7989444140 C -2.3746898965 -1.9333280677 -2.3284600856 C -1.4256472199 -2.6719726478 -2.5472459352 C -0.1295290799 -2.9497108882 -2.3502894757 C 1.0272388216 -2.9885245925 -1.9097051008 C 2.1483374934 -2.6479149356 -1.2836610685 C 2.9123316045 -1.9909775625 -0.6368470402 C 3.5201386942 -1.1127228579 0.1713285815 C 3.5913852854 -0.0925787420 0.8549793433 C 3.0969046749 0.9887266141 1.4656221295 C 2.3867030475 1.8489012142 1.9692412422 18 # ORCA AIMD Position Step 607, t=607.00 fs, E_Pot=-685.23859937 Hartree, Unit is Angstrom C 1.2680313109 2.4919760820 2.3847808857 C 0.0988908538 2.7782752341 2.5972685491 C -1.1954979321 2.6627278735 2.2222634909 C -2.1319391796 2.4917650381 1.4745201711 C -2.9969491561 1.8809092757 0.6319994533 C -3.3554375318 1.0982303830 -0.2003899726 C -3.3268721901 0.0536798630 -1.0624663653 C -3.0508221634 -0.8941229259 -1.7952585415 C -2.3722077867 -1.9334179100 -2.3303797889 C -1.4371592599 -2.6667106700 -2.5538194329 C -0.1278956093 -2.9522709473 -2.3593285359 C 1.0332899999 -2.9866128103 -1.9192138328 C 2.1451567490 -2.6500790912 -1.2870543583 C 2.9128528147 -1.9918444229 -0.6342016837 C 3.5120357900 -1.1152999718 0.1720373366 C 3.5834096823 -0.0944213754 0.8593214476 C 3.0941568907 0.9917609837 1.4675228815 C 2.3887710202 1.8406469191 1.9713908186 18 # ORCA AIMD Position Step 608, t=608.00 fs, E_Pot=-685.23741517 Hartree, Unit is Angstrom C 1.2693762837 2.4924177059 2.3906907380 C 0.1081378379 2.7796660190 2.6052052853 C -1.1993743257 2.6580306156 2.2257468493 C -2.1274040528 2.4930515580 1.4750629085 C -2.9900193257 1.8813735864 0.6338398821 C -3.3564354991 1.1061343175 -0.2059131505 C -3.3266182287 0.0496425111 -1.0629859472 C -3.0466825706 -0.8921717846 -1.7909251466 C -2.3703761415 -1.9328394771 -2.3321260895 C -1.4476981948 -2.6616291489 -2.5603615279 C -0.1246785471 -2.9553038228 -2.3677692482 C 1.0366237350 -2.9849818537 -1.9300269134 C 2.1420242635 -2.6523952282 -1.2906525136 C 2.9143111417 -1.9927588020 -0.6311327083 C 3.5039980576 -1.1165111937 0.1735600625 C 3.5754000430 -0.0973773148 0.8627888468 C 3.0916653009 0.9949354122 1.4696945327 C 2.3902888999 1.8328621323 1.9739439581 18 # ORCA AIMD Position Step 609, t=609.00 fs, E_Pot=-685.23596213 Hartree, Unit is Angstrom C 1.2713476032 2.4925091648 2.3966271362 C 0.1170298578 2.7808160673 2.6127151829 C -1.2021907122 2.6540782444 2.2296292282 C -2.1238669806 2.4940559607 1.4756471573 C -2.9825302406 1.8825782890 0.6363313327 C -3.3577694641 1.1128578299 -0.2125255041 C -3.3264772992 0.0454406194 -1.0638562355 C -3.0428429801 -0.8899027144 -1.7861771210 C -2.3698436169 -1.9310795689 -2.3335321988 C -1.4561479508 -2.6573591548 -2.5669784097 C -0.1203048615 -2.9587005356 -2.3757065942 C 1.0370740933 -2.9836719036 -1.9422088986 C 2.1394997960 -2.6544965071 -1.2940539626 C 2.9161701489 -1.9942253693 -0.6281356539 C 3.4961282624 -1.1161785714 0.1760725620 C 3.5673647795 -0.1014301689 0.8653758986 C 3.0898390388 0.9976931062 1.4718327758 C 2.3907743487 1.8261183944 1.9772274701 18 # ORCA AIMD Position Step 610, t=610.00 fs, E_Pot=-685.23511090 Hartree, Unit is Angstrom C 1.2743503045 2.4921307630 2.4025219305 C 0.1248164629 2.7817785718 2.6197749688 C -1.2033868428 2.6509656429 2.2341867021 C -2.1213849285 2.4948009278 1.4762401996 C -2.9747779592 1.8841148765 0.6389619019 C -3.3592702813 1.1186324152 -0.2199078814 C -3.3265562925 0.0415892411 -1.0647146649 C -3.0392264528 -0.8876787062 -1.7813014619 C -2.3710089421 -1.9278197586 -2.3344879284 C -1.4616951348 -2.6543493655 -2.5737482852 C -0.1154227418 -2.9623528666 -2.3833288128 C 1.0348964703 -2.9826887616 -1.9556477834 C 2.1379808105 -2.6560863576 -1.2969540168 C 2.9179526240 -1.9966769981 -0.6256450029 C 3.4884854585 -1.1143568454 0.1795839503 C 3.5593083942 -0.1063535634 0.8672181650 C 3.0890097726 0.9995680865 1.4736822873 C 2.3898875222 1.8208430886 1.9814901966 18 # ORCA AIMD Position Step 611, t=611.00 fs, E_Pot=-685.23520413 Hartree, Unit is Angstrom C 1.2786058041 2.4912282484 2.4083470958 C 0.1309409063 2.7825910265 2.6263632070 C -1.2026356366 2.6487488135 2.2395524892 C -2.1198555351 2.4953527415 1.4769346507 C -2.9671095005 1.8855073881 0.6411422190 C -3.3607360873 1.1237624980 -0.2276527866 C -3.3269742058 0.0386138523 -1.0651935035 C -3.0357678632 -0.8858592140 -1.7765921191 C -2.3738901653 -1.9230558323 -2.3349845201 C -1.4639713943 -2.6527593648 -2.5806791801 C -0.1108458264 -2.9661587732 -2.3908901895 C 1.0307518496 -2.9820018527 -1.9700477035 C 2.1376227683 -2.6569919633 -1.2992112772 C 2.9193187630 -2.0003919767 -0.6239560554 C 3.4810787399 -1.1113589775 0.1839099796 C 3.5512438936 -0.1117294326 0.8685787573 C 3.0893516726 1.0002888746 1.4751007914 C 2.3875215659 1.8172279679 1.9868383022 18 # ORCA AIMD Position Step 612, t=612.00 fs, E_Pot=-685.23579977 Hartree, Unit is Angstrom C 1.2840697691 2.4898393824 2.4141279032 C 0.1351189505 2.7832601508 2.6324488619 C -1.1998711242 2.6474395431 2.2456922300 C -2.1190264402 2.4958075119 1.4779413174 C -2.9598639487 1.8863065913 0.6423137290 C -3.3619694114 1.1285491649 -0.2353437716 C -3.3278382780 0.0369729122 -1.0649785477 C -3.0324438664 -0.8847163016 -1.7722888692 C -2.3780847907 -1.9171407732 -2.3351380340 C -1.4631018177 -2.6524256821 -2.5876915732 C -0.1074670148 -2.9700268392 -2.3986792886 C 1.0256158640 -2.9815512212 -1.9849580626 C 2.1383219896 -2.6571863175 -1.3008703237 C 2.9201099309 -2.0054463674 -0.6231785750 C 3.4738683440 -1.1077421163 0.1886786462 C 3.5432019725 -0.1169952459 0.8698171496 C 3.0908300576 0.9998438587 1.4761008578 C 2.3838555163 1.8151766109 1.9931979369 18 # ORCA AIMD Position Step 613, t=613.00 fs, E_Pot=-685.23616971 Hartree, Unit is Angstrom C 1.2904122949 2.4881001637 2.4199500512 C 0.1373702271 2.7837565844 2.6379925338 C -1.1952702820 2.6470053789 2.2524200199 C -2.1185439942 2.4962674172 1.4795450787 C -2.9533067350 1.8861739557 0.6420504715 C -3.3628102100 1.1332350562 -0.2426280110 C -3.3292195606 0.0369757918 -1.0638681235 C -3.0292918715 -0.8843610560 -1.7685210941 C -2.3828547002 -1.9107194323 -2.3351746191 C -1.4596350505 -2.6529166963 -2.5946345295 C -0.1061230614 -2.9738835108 -2.4069740321 C 1.0206042939 -2.9812597756 -1.9998558772 C 2.1397487815 -2.6567824551 -1.3021498275 C 2.9203559728 -2.0117121149 -0.6232291329 C 3.4667724668 -1.1042338790 0.1933837183 C 3.5352296417 -0.1215300693 0.8713369397 C 3.0932066470 0.9984778239 1.4768515931 C 2.3793388808 1.8143223012 2.0003245456 18 # ORCA AIMD Position Step 614, t=614.00 fs, E_Pot=-685.23602556 Hartree, Unit is Angstrom C 1.2970750548 2.4862268954 2.4259516965 C 0.1379822364 2.7840219660 2.6429568942 C -1.1891950110 2.6473783560 2.2594440069 C -2.1180303588 2.4968106437 1.4820386835 C -2.9475744613 1.8849408436 0.6401340589 C -3.3631579393 1.1379734971 -0.2492669673 C -3.3311360864 0.0387273641 -1.0618143841 C -3.0264132769 -0.8847105248 -1.7652750431 C -2.3873003061 -1.9045799713 -2.3353812852 C -1.4543838247 -2.6536555544 -2.6013281728 C -0.1074247079 -2.9776808636 -2.4159882224 C 1.0167437146 -2.9810469932 -2.0142530435 C 2.1414172887 -2.6560048605 -1.3034013712 C 2.9202463500 -2.0188976752 -0.6238625198 C 3.4596849456 -1.1015982663 0.1974844389 C 3.5273820992 -0.1247739843 0.8735099122 C 3.0961008884 0.9966206894 1.4776362933 C 2.3746054280 1.8141159032 2.0078607678 18 # ORCA AIMD Position Step 615, t=615.00 fs, E_Pot=-685.23571224 Hartree, Unit is Angstrom C 1.3033833573 2.4844753674 2.4322987484 C 0.1374258336 2.7839848360 2.6473172878 C -1.1821174763 2.6484689372 2.2664247080 C -2.1171607792 2.4974664084 1.4856533334 C -2.9426490099 1.8826340277 0.6365878086 C -3.3629808166 1.1428191774 -0.2551550301 C -3.3335486440 0.0421154393 -1.0589297415 C -3.0239559324 -0.8855101697 -1.7624049093 C -2.3905516984 -1.8994858028 -2.3360440157 C -1.4482485787 -2.6540517277 -2.6076070208 C -0.1115947298 -2.9813991049 -2.4258167988 C 1.0147500458 -2.9808417958 -2.0277911282 C 2.1427737902 -2.6551434189 -1.3050473757 C 2.9200720006 -2.0266175691 -0.6247339237 C 3.4525017710 -1.1004726201 0.2005262595 C 3.5197142276 -0.1263582159 0.8765878126 C 3.0990804136 0.9947826708 1.4787877469 C 2.3703456424 1.8139546368 2.0154174111 18 # ORCA AIMD Position Step 616, t=616.00 fs, E_Pot=-685.23577128 Hartree, Unit is Angstrom C 1.3086807255 2.4830914965 2.4391489541 C 0.1362523503 2.7835790544 2.6510717101 C -1.1745553450 2.6501793331 2.2730214538 C -2.1157176441 2.4982013476 1.4905107853 C -2.9383603651 1.8794708630 0.6316746582 C -3.3623134001 1.1477348776 -0.2603107355 C -3.3363688177 0.0468394699 -1.0554647937 C -3.0220811019 -0.8864054306 -1.7596810094 C -2.3919219262 -1.8960347911 -2.3373884327 C -1.4420795544 -2.6536010051 -2.6133505090 C -0.1183690292 -2.9850454623 -2.4364012844 C 1.0148857395 -2.9805906950 -2.0402937642 C 2.1432892985 -2.6544951493 -1.3075064747 C 2.9201473816 -2.0344748651 -0.6254806050 C 3.4451482570 -1.1012233604 0.2022464261 C 3.5122766823 -0.1262084756 0.8806280075 C 3.1017455395 0.9934506078 1.4806227346 C 2.3671760745 1.8133081809 2.0226503124 18 # ORCA AIMD Position Step 617, t=617.00 fs, E_Pot=-685.23640676 Hartree, Unit is Angstrom C 1.3124519205 2.4822620504 2.4466159942 C 0.1350041489 2.7827597016 2.6542462108 C -1.1670231266 2.6524130972 2.2789271201 C -2.1136117966 2.4989222337 1.4966032739 C -2.9344177023 1.8758252772 0.6258589852 C -3.3612458330 1.1526132786 -0.2648496347 C -3.3394749004 0.0524629449 -1.0517674872 C -3.0209223828 -0.8870358780 -1.7568562728 C -2.3910064658 -1.8945626617 -2.3395322560 C -1.4365855073 -2.6519451645 -2.6184971383 C -0.1270086836 -2.9886482014 -2.4475314421 C 1.0169388495 -2.9802646348 -2.0517705656 C 2.1425486869 -2.6543033126 -1.3111171141 C 2.9207262069 -2.0421412738 -0.6258067302 C 3.4375975726 -1.1038650397 0.2026336372 C 3.5051141255 -0.1245849470 0.8854601055 C 3.1037934142 0.9930074158 1.4833889475 C 2.3655290641 1.8118183961 2.0293204311 18 # ORCA AIMD Position Step 618, t=618.00 fs, E_Pot=-685.23733071 Hartree, Unit is Angstrom C 1.3144144755 2.4820761875 2.4547444943 C 0.1341450514 2.7815125076 2.6568961945 C -1.1599929448 2.6550823242 2.2838936151 C -2.1108742361 2.4994927079 1.5038018382 C -2.9304607356 1.8721675669 0.6197340800 C -3.3599052754 1.1573122103 -0.2689426592 C -3.3427311405 0.0584771694 -1.0482333003 C -3.0205497005 -0.8871217125 -1.7537287765 C -2.3877307257 -1.8950935650 -2.3424607827 C -1.4322766483 -2.6489014699 -2.6230482358 C -0.1364283365 -2.9922515982 -2.4588918753 C 1.0203187803 -2.9798593270 -2.0623782659 C 2.1403268834 -2.6547027678 -1.3160688480 C 2.9219269382 -2.0494251842 -0.6255573258 C 3.4298748022 -1.1080679115 0.2019250624 C 3.4982627914 -0.1220386413 0.8907123700 C 3.1050573586 0.9936763737 1.4872276728 C 2.3655799071 1.8093607642 2.0353331474 18 # ORCA AIMD Position Step 619, t=619.00 fs, E_Pot=-685.23799429 Hartree, Unit is Angstrom C 1.3145592842 2.4825086149 2.4635028770 C 0.1340052912 2.7798604969 2.6591031017 C -1.1538537193 2.6581120736 2.2877541427 C -2.1076319541 2.4997594827 1.5118847590 C -2.9261198539 1.8689825385 0.6139236765 C -3.3584311618 1.1617035824 -0.2727660915 C -3.3460055722 0.0643626226 -1.0452567634 C -3.0209539489 -0.8865134049 -1.7501805833 C -2.3823512771 -1.8973404966 -2.3460220942 C -1.4294180488 -2.6444749824 -2.6270714301 C -0.1454019845 -2.9959077894 -2.4701297810 C 1.0242229553 -2.9793951789 -2.0723660180 C 2.1366302480 -2.6556891931 -1.3223620712 C 2.9236887606 -2.0563107726 -0.6247627122 C 3.4220456319 -1.1132442910 0.2005469295 C 3.4917466225 -0.1192919509 0.8958915424 C 3.1055239328 0.9954867022 1.4921530943 C 2.3672286509 1.8060574792 2.0407527306 18 # ORCA AIMD Position Step 620, t=620.00 fs, E_Pot=-685.23796128 Hartree, Unit is Angstrom C 1.3131466641 2.4834296053 2.4727952941 C 0.1347531682 2.7778517283 2.6609667675 C -1.1488890666 2.6614527946 2.2904277171 C -2.1040722031 2.4995682532 1.5205760244 C -2.9210780252 1.8666960421 0.6089805071 C -3.3569386043 1.1657156348 -0.2764421575 C -3.3491913795 0.0696557912 -1.0431879093 C -3.0220424590 -0.8852197445 -1.7461960565 C -2.3754143971 -1.9007516485 -2.3499547411 C -1.4280051692 -2.6388448713 -2.6306810999 C -0.1527794417 -2.9996710707 -2.4809304715 C 1.0278034215 -2.9789094163 -2.0820174383 C 2.1316985486 -2.6571247645 -1.3298107138 C 2.9257714962 -2.0629502458 -0.6236327502 C 3.4142028905 -1.1186963087 0.1990087065 C 3.4855715579 -0.1170870521 0.9004882377 C 3.1053333763 0.9982736110 1.4980548412 C 2.3701171200 1.8022560587 2.0457925539 18 # ORCA AIMD Position Step 621, t=621.00 fs, E_Pot=-685.23715501 Hartree, Unit is Angstrom C 1.3106505264 2.4846324616 2.4824828702 C 0.1363704767 2.7755649996 2.6625960272 C -1.1452444473 2.6650777163 2.2919297306 C -2.1004251879 2.4987851565 1.5295724512 C -2.9151119766 1.8656040532 0.6053025588 C -3.3554966030 1.1693720307 -0.2799967635 C -3.3522110920 0.0739835433 -1.0423026324 C -3.0236650685 -0.8833786711 -1.7418518143 C -2.3676902048 -1.9045830508 -2.3539123616 C -1.4277522484 -2.6323557347 -2.6340412225 C -0.1576493610 -3.0035835887 -2.4910565533 C 1.0303087774 -2.9784523789 -2.0916063886 C 2.1259487194 -2.6587698050 -1.3380811718 C 2.9278016362 -2.0696225112 -0.6225166636 C 3.4064418580 -1.1237408275 0.1978142384 C 3.4797242046 -0.1160536978 0.9040657016 C 3.1047521664 1.0016940144 1.5047102000 C 2.3737162056 1.7984575182 2.0507760870 18 # ORCA AIMD Position Step 622, t=622.00 fs, E_Pot=-685.23596488 Hartree, Unit is Angstrom C 1.3076845923 2.4858716926 2.4924092905 C 0.1386593188 2.7730999726 2.6640981499 C -1.1429185854 2.6689860697 2.2923669515 C -2.0969450961 2.4973035862 1.5385662425 C -2.9081200223 1.8658384282 0.6030840513 C -3.3541088130 1.1727955317 -0.2833383523 C -3.3550235948 0.0771051672 -1.0427753810 C -3.0256378752 -0.8812287985 -1.7373000679 C -2.3600748435 -1.9079990841 -2.3575108620 C -1.4281276949 -2.6254768194 -2.6373446898 C -0.1594417417 -3.0076640234 -2.5003739537 C 1.0311734694 -2.9780798782 -2.1013596483 C 2.1198986356 -2.6603358758 -1.3467576512 C 2.9293436621 -2.0766575233 -0.6218270460 C 3.3988430156 -1.1278231128 0.1973769775 C 3.4741714537 -0.1166218948 0.9063200655 C 3.1041283842 1.0052800238 1.5118198532 C 2.3774224076 1.7952291987 2.0560821229 18 # ORCA AIMD Position Step 623, t=623.00 fs, E_Pot=-685.23513318 Hartree, Unit is Angstrom C 1.3049164713 2.4869014799 2.5024236630 C 0.1412704369 2.7705696435 2.6655685948 C -1.1417660816 2.6732005834 2.2919270963 C -2.0938977066 2.4950474536 1.5472583724 C -2.9001278050 1.8673638655 0.6023095529 C -3.3527113382 1.1761813871 -0.2862720048 C -3.3576257706 0.0789449331 -1.0446576201 C -3.0277669754 -0.8790766448 -1.7327493094 C -2.3534700790 -1.9101845388 -2.3603771153 C -1.4284403649 -2.6187390676 -2.6407889772 C -0.1579738579 -3.0118995281 -2.5088570419 C 1.0300840700 -2.9778453240 -2.1114239819 C 2.1140748918 -2.6615416552 -1.3554168564 C 2.9299801267 -2.0843514615 -0.6219541108 C 3.3914564898 -1.1305982534 0.1979578522 C 3.4688647703 -0.1189781801 0.9071102291 C 3.1038271799 1.0085160092 1.5190569416 C 2.3806682396 1.7931037426 2.0620762713 18 # ORCA AIMD Position Step 624, t=624.00 fs, E_Pot=-685.23538105 Hartree, Unit is Angstrom C 1.3029765266 2.4875103030 2.5123958044 C 0.1437622405 2.7680907415 2.6670821828 C -1.1415215540 2.6777588706 2.2908580156 C -2.0915466237 2.4919741378 1.5553693280 C -2.8912776209 1.8700031810 0.6027840139 C -3.3511861507 1.1797466894 -0.2885411160 C -3.3600495755 0.0796100921 -1.0478647476 C -3.0298650549 -0.8772671152 -1.7284468789 C -2.3486392144 -1.9104674171 -2.3621994284 C -1.4279859209 -2.6126436331 -2.6445413139 C -0.1534586219 -3.0162430853 -2.5165823858 C 1.0270358770 -2.9777904134 -2.1218309133 C 2.1089269261 -2.6621607221 -1.3636962180 C 2.9293804914 -2.0928889334 -0.6231870196 C 3.3842937676 -1.1319864273 0.1996214567 C 3.4637488390 -0.1230524189 0.9064672927 C 3.1041547741 1.0109311019 1.5261239367 C 2.3830267755 1.7924780933 2.0690380927 18 # ORCA AIMD Position Step 625, t=625.00 fs, E_Pot=-685.23687821 Hartree, Unit is Angstrom C 1.3023627590 2.4875511498 2.5222255537 C 0.1456908299 2.7657707204 2.6686874870 C -1.1418475458 2.6827010813 2.2894371902 C -2.0901273018 2.4880799717 1.5626561974 C -2.8818069060 1.8734769973 0.6041854810 C -3.3493856381 1.1836725934 -0.2898857803 C -3.3623546823 0.0793878106 -1.0521787679 C -3.0317654759 -0.8761516658 -1.7246573330 C -2.3460537834 -1.9084437436 -2.3627801926 C -1.4262273774 -2.6075492497 -2.6486978028 C -0.1464925362 -3.0206179208 -2.5237206878 C 1.0223804632 -2.9779380968 -2.1324657883 C 2.1047583279 -2.6620578597 -1.3713460349 C 2.9273536832 -2.1022866986 -0.6256561062 C 3.3773266379 -1.1321983141 0.2022138211 C 3.4587722438 -0.1285255672 0.9045916457 C 3.1052832034 1.0121925239 1.5328095683 C 2.3842981090 1.7935248826 2.0770932005 18 # ORCA AIMD Position Step 626, t=626.00 fs, E_Pot=-685.23893508 Hartree, Unit is Angstrom C 1.3033483486 2.4869672903 2.5318555317 C 0.1467148167 2.7636910023 2.6704045141 C -1.1423986305 2.6880565758 2.2879310283 C -2.0898074699 2.4834067979 1.5689444381 C -2.8720154318 1.8774523139 0.6061244823 C -3.3471616167 1.1880563979 -0.2901026881 C -3.3646168031 0.0787089499 -1.0572724030 C -3.0333386018 -0.8760418866 -1.7216283774 C -2.3457719913 -1.9040728844 -2.3620814700 C -1.4229508857 -2.6035754746 -2.6532498193 C -0.1380123800 -3.0249307602 -2.5305285304 C 1.0168341608 -2.9782842968 -2.1430626984 C 2.1016810975 -2.6612112825 -1.3782689781 C 2.9238788195 -2.1123766991 -0.6293027389 C 3.3704897622 -1.1317215392 0.2053724241 C 3.4538938051 -0.1348620887 0.9018345286 C 3.1072027134 1.0121708204 1.5390307421 C 2.3845581335 1.7961414075 2.0861768702 18 # ORCA AIMD Position Step 627, t=627.00 fs, E_Pot=-685.24034832 Hartree, Unit is Angstrom C 1.3059220077 2.4858041197 2.5412838398 C 0.1466860216 2.7618919274 2.6722291122 C -1.1428936497 2.6938351201 2.2865507681 C -2.0906452353 2.4780452236 1.5741660820 C -2.8622208765 1.8815934499 0.6082046508 C -3.3443918368 1.1928886554 -0.2890913583 C -3.3669115273 0.0780745229 -1.0627658111 C -3.0345133126 -0.8771495108 -1.7195434705 C -2.3474113877 -1.8976939043 -2.3602379797 C -1.4183263804 -2.6005660775 -2.6580807534 C -0.1291907079 -3.0290919617 -2.5373311685 C 1.0114075532 -2.9787990894 -2.1532409839 C 2.0996016631 -2.6597174068 -1.3845387414 C 2.9191083782 -2.1228318404 -0.6338851361 C 3.3636869386 -1.1312510425 0.2085811308 C 3.4490837460 -0.1413807776 0.8986545166 C 3.1097225837 1.0109528123 1.5448443518 C 2.3841477215 1.7999616966 2.0960476578 18 # ORCA AIMD Position Step 628, t=628.00 fs, E_Pot=-685.24030100 Hartree, Unit is Angstrom C 1.3097915562 2.4842024472 2.5505682972 C 0.1456702343 2.7603645205 2.6741376927 C -1.1431609741 2.7000240342 2.2854192715 C -2.0925615388 2.4721278242 1.5783826181 C -2.8527172740 1.8856132559 0.6100794364 C -3.3409972944 1.1980395063 -0.2868808942 C -3.3692962103 0.0779696208 -1.0682917210 C -3.0352969517 -0.8795254155 -1.7184745433 C -2.3502448007 -1.8899459914 -2.3575360224 C -1.4128353526 -2.5981445259 -2.6629906708 C -0.1212690269 -3.0330290238 -2.5444867563 C 1.0072433052 -2.9794326332 -2.1625731593 C 2.0982423928 -2.6577788432 -1.3903932572 C 2.9133507261 -2.1332096597 -0.6390035044 C 3.3568024295 -1.1315717368 0.2112588523 C 3.4443167959 -0.1473612556 0.8955455464 C 3.1125288352 1.0087861852 1.5504159058 C 2.3835980889 1.8044363256 2.1063450258 18 # ORCA AIMD Position Step 629, t=629.00 fs, E_Pot=-685.23900744 Hartree, Unit is Angstrom C 1.3144453463 2.4823713349 2.5598107007 C 0.1439410690 2.7590619701 2.6761022372 C -1.1431705513 2.7065838825 2.2845638663 C -2.0953476701 2.4658304989 1.5817816966 C -2.8437525334 1.8892829083 0.6114696647 C -3.3369512008 1.2032965819 -0.2836141929 C -3.3717919473 0.0787790425 -1.0735535328 C -3.0357837219 -0.8830362091 -1.7183679400 C -2.3533586285 -1.8816356188 -2.3543521597 C -1.4071402061 -2.5958128265 -2.6677450791 C -0.1153375705 -3.0366922670 -2.5523202017 C 1.0053831188 -2.9801314117 -2.1706803615 C 2.0972152377 -2.6556618417 -1.3961746307 C 2.9070063944 -2.1430339780 -0.6441781363 C 3.3497231411 -1.1334043118 0.2128744560 C 3.4395739807 -0.1521719122 0.8929505639 C 3.1152527772 1.0060092054 1.5559712385 C 2.3835293846 1.8089346390 2.1166652273 18 # ORCA AIMD Position Step 630, t=630.00 fs, E_Pot=-685.23750253 Hartree, Unit is Angstrom C 1.3192757972 2.4805431694 2.5691303660 C 0.1418839080 2.7579123354 2.6780941090 C -1.1430122487 2.7134521372 2.2839257641 C -2.0986862540 2.4593547513 1.5846486242 C -2.8355092035 1.8924645864 0.6122012757 C -3.3322834784 1.2083640821 -0.2795481527 C -3.3743733702 0.0807342335 -1.0783618491 C -3.0361511309 -0.8873493301 -1.7190320233 C -2.3558433433 -1.8735860369 -2.3510929528 C -1.4019116464 -2.5930774581 -2.6721221563 C -0.1121009403 -3.0400458691 -2.5610470041 C 1.0065028236 -2.9808588718 -2.1773290197 C 2.0960969215 -2.6536597229 -1.4022727343 C 2.9005224797 -2.1518394996 -0.6488977816 C 3.3423584769 -1.1372456096 0.2130590527 C 3.4348287220 -0.1554048746 0.8911645644 C 3.1175523494 1.0029548503 1.5617338448 C 2.3845259155 1.8128643227 2.1266368905 18 # ORCA AIMD Position Step 631, t=631.00 fs, E_Pot=-685.23676421 Hartree, Unit is Angstrom C 1.3237041660 2.4789264318 2.5786306234 C 0.1399082513 2.7568371660 2.6800883342 C -1.1428522040 2.7205474723 2.2833930878 C -2.1022033044 2.4529133480 1.5873146063 C -2.8280999501 1.8951130105 0.6122122050 C -3.3270791121 1.2128845677 -0.2750319927 C -3.3769673847 0.0838993805 -1.0826376764 C -3.0366350110 -0.8919747178 -1.7201670181 C -2.3569412494 -1.8665150449 -2.3481344774 C -1.3976998033 -2.5895425287 -2.6759448061 C -0.1117143613 -3.0430549997 -2.5707079889 C 1.0107112335 -2.9816098878 -2.1825065109 C 2.0945229119 -2.6520416682 -1.4090387226 C 2.8943234967 -2.1592295029 -0.6526955030 C 3.3346595103 -1.1432500192 0.2116879712 C 3.4300430130 -0.1569644630 0.8902716688 C 3.1191699412 0.9998792698 1.5678729295 C 2.3870328266 1.8157646312 2.1359774726 18 # ORCA AIMD Position Step 632, t=632.00 fs, E_Pot=-685.23700964 Hartree, Unit is Angstrom C 1.3272630642 2.4776758762 2.5883715975 C 0.1383826382 2.7557676052 2.6820640064 C -1.1428797651 2.7277709478 2.2828367456 C -2.1055097681 2.4467261101 1.5901194203 C -2.8215887855 1.8972487685 0.6115226266 C -3.3214695332 1.2164877585 -0.2704609616 C -3.3794647599 0.0881937659 -1.0863857834 C -3.0374930746 -0.8963430105 -1.7214275441 C -2.3561033946 -1.8609754462 -2.3457829576 C -1.3948828314 -2.5849461409 -2.6790953033 C -0.1137834081 -3.0456760589 -2.5811529064 C 1.0175055864 -2.9824282274 -2.1864418536 C 2.0923015672 -2.6509912870 -1.4166758411 C 2.8887201634 -2.1649353789 -0.6552417614 C 3.3266346107 -1.1512016405 0.2088988286 C 3.4251738690 -0.1570823544 0.8901364667 C 3.1199483153 0.9969442349 1.5744811960 C 2.3913037644 1.8173474145 2.1445176566 18 # ORCA AIMD Position Step 633, t=633.00 fs, E_Pot=-685.23772082 Hartree, Unit is Angstrom C 1.3296906736 2.4768575648 2.5983483848 C 0.1375654400 2.7546550152 2.6840025321 C -1.1432533146 2.7350205642 2.2821474698 C -2.1082638931 2.4409913433 1.5933488336 C -2.8159815914 1.8989571852 0.6102453748 C -3.3156197064 1.2188116177 -0.2662515582 C -3.3817349204 0.0934204594 -1.0896820039 C -3.0389551847 -0.8998943217 -1.7224715795 C -2.3530918491 -1.8572593330 -2.3442237300 C -1.3935877964 -2.5792129297 -2.6815300593 C -0.1174815929 -3.0478563577 -2.5920782717 C 1.0258701953 -2.9834000560 -2.1895700486 C 2.0894641977 -2.6505791049 -1.4251914737 C 2.8838649494 -2.1688483017 -0.6563934873 C 3.3183508622 -1.1605415533 0.2050695437 C 3.4201689971 -0.1562621909 0.8904423923 C 3.1198562359 0.9941736909 1.5815473451 C 2.3973405469 1.8175457722 2.1522296288 18 # ORCA AIMD Position Step 634, t=634.00 fs, E_Pot=-685.23811912 Hartree, Unit is Angstrom C 1.3309555182 2.4764419663 2.6084960884 C 0.1375766206 2.7534741517 2.6858858447 C -1.1440579240 2.7422053691 2.2812620078 C -2.1102147080 2.4358663012 1.5971995105 C -2.8112405564 1.9003610914 0.6085497892 C -3.3097005318 1.2195551372 -0.2627813561 C -3.3836465613 0.0993096901 -1.0926454759 C -3.0411786561 -0.9021747080 -1.7230254123 C -2.3480007432 -1.8553608624 -2.3434932425 C -1.3936753066 -2.5724563971 -2.6832815694 C -0.1217910053 -3.0495400459 -2.6031092286 C 1.0345113038 -2.9846397375 -2.1924515899 C 2.0862827196 -2.6507474572 -1.4343756813 C 2.8797194698 -2.1710405241 -0.6562303927 C 3.3099193168 -1.1704884327 0.2007361747 C 3.4149733669 -0.1551587063 0.8907752097 C 3.1189811262 0.9914556751 1.5889609683 C 2.4049026841 1.8165103179 2.1592297278 18 # ORCA AIMD Position Step 635, t=635.00 fs, E_Pot=-685.23768459 Hartree, Unit is Angstrom C 1.3312370795 2.4763170727 2.6187077286 C 0.1383947583 2.7522245815 2.6876965154 C -1.1452816758 2.7492601380 2.2801791131 C -2.1112316205 2.4314511353 1.6017576512 C -2.8073030326 1.9015870087 0.6066206807 C -3.3038569513 1.2185237935 -0.2603308954 C -3.3850854737 0.1055615180 -1.0954196079 C -3.0442202950 -0.9028972318 -1.7229226693 C -2.3412468244 -1.8549745081 -2.3434686316 C -1.3947474811 -2.5649657293 -2.6844597300 C -0.1257305832 -3.0506782712 -2.6138850330 C 1.0421091371 -2.9862699738 -2.1956758975 C 2.0832193665 -2.6513297761 -1.4438425412 C 2.8760703380 -2.1717479925 -0.6550364748 C 3.3014752296 -1.1801818467 0.1964951052 C 3.4095328814 -0.1544413657 0.8907158383 C 3.1175082040 0.9885580624 1.5965317478 C 2.4135587602 1.8145682313 2.1657569806 18 # ORCA AIMD Position Step 636, t=636.00 fs, E_Pot=-685.23649642 Hartree, Unit is Angstrom C 1.3308690927 2.4763175666 2.6288560102 C 0.1398791878 2.7509272350 2.6894181273 C -1.1468104619 2.7561519217 2.2789635056 C -2.1113111740 2.4277823118 1.6069968976 C -2.8041060912 1.9027327249 0.6046160839 C -3.2981822894 1.2156630440 -0.2590384062 C -3.3859659413 0.1118796164 -1.0981558996 C -3.0480352098 -0.9019613119 -1.7221167908 C -2.3335138539 -1.8555433317 -2.3438888553 C -1.3961934344 -2.5571716990 -2.6852396334 C -0.1285128370 -3.0512324842 -2.6241178669 C 1.0475227180 -2.9884014724 -2.1997710024 C 2.0808274955 -2.6520983192 -1.4531177169 C 2.8725842061 -2.1713218567 -0.6532407212 C 3.2931607372 -1.1888055027 0.1929197628 C 3.4037974018 -0.1546850143 0.8899141009 C 3.1156810454 0.9851652245 1.6040211405 C 2.4227709358 1.8121550032 2.1721262698 18 # ORCA AIMD Position Step 637, t=637.00 fs, E_Pot=-685.23518829 Hartree, Unit is Angstrom C 1.3302640443 2.4762576641 2.6388168379 C 0.1418068568 2.7496221885 2.6910348570 C -1.1484397538 2.7628835136 2.2777372439 C -2.1105687759 2.4248351524 1.6127869932 C -2.8016036650 1.9038423238 0.6026391305 C -3.2927023976 1.2110727617 -0.2588818628 C -3.3862398339 0.1179969511 -1.1010001345 C -3.0524926719 -0.8994389673 -1.7206710377 C -2.3256530177 -1.8563485867 -2.3443962507 C -1.3972767502 -2.5495898319 -2.6858441610 C -0.1296203826 -3.0511779331 -2.6336183005 C 1.0499352599 -2.9911130118 -2.2051331890 C 2.0796264013 -2.6528215180 -1.4617410146 C 2.8688829668 -2.1701688433 -0.6513376801 C 3.2851096722 -1.1956761775 0.1904982465 C 3.3977255909 -0.1563023812 0.8881309331 C 3.1137558175 0.9809386399 1.6111768974 C 2.4319879082 1.8097236680 2.1786791515 18 # ORCA AIMD Position Step 638, t=638.00 fs, E_Pot=-685.23468120 Hartree, Unit is Angstrom C 1.3298408327 2.4759606550 2.6484805921 C 0.1439180929 2.7483594505 2.6925304402 C -1.1498973500 2.7694821956 2.2766651050 C -2.1092139587 2.4225366749 1.6189117117 C -2.7997787089 1.9048975385 0.6007278476 C -3.2873784537 1.2049979018 -0.2596842231 C -3.3859007492 0.1236992498 -1.1040750779 C -3.0574002511 -0.8955439849 -1.7187380676 C -2.3185526339 -1.8566337322 -2.3446026875 C -1.3972541468 -2.5427434544 -2.6865103374 C -0.1288229715 -3.0505043128 -2.6422995349 C 1.0489461343 -2.9944300692 -2.2119659898 C 2.0799882345 -2.6533176771 -1.4693600277 C 2.8646110824 -2.1686825352 -0.6498045796 C 3.2774350779 -1.2003094757 0.1895839816 C 3.3912927708 -0.1595099030 0.8852617097 C 3.1119493162 0.9755834495 1.6177782531 C 2.4407287315 1.8076648308 2.1857157496 18 # ORCA AIMD Position Step 639, t=639.00 fs, E_Pot=-685.23559625 Hartree, Unit is Angstrom C 1.3299644935 2.4752815565 2.6577525504 C 0.1459704454 2.7471909971 2.6938898531 C -1.1508850431 2.7759843111 2.2759315389 C -2.1075199825 2.4207823173 1.6250911377 C -2.7986390214 1.9058244937 0.5988699749 C -3.2821241766 1.1978076883 -0.2611425665 C -3.3849860120 0.1288397743 -1.1074651964 C -3.0625270376 -0.8906038375 -1.7165402733 C -2.3129756553 -1.8557470394 -2.3441665061 C -1.3955318642 -2.5370635159 -2.6874403565 C -0.1261745670 -3.0492153975 -2.6501696957 C 1.0446215616 -2.9983144524 -2.2202424112 C 2.0820570852 -2.6534940131 -1.4757937508 C 2.8594974352 -2.1671854426 -0.6490301302 C 3.2702231721 -1.2024677064 0.1903572521 C 3.3844966135 -0.1643037608 0.8813521493 C 3.1103906027 0.9689214951 1.6236740791 C 2.4486460605 1.8062289226 2.1934322175 18 # ORCA AIMD Position Step 640, t=640.00 fs, E_Pot=-685.23767554 Hartree, Unit is Angstrom C 1.3308994090 2.4741212676 2.6665500600 C 0.1477811010 2.7461624550 2.6950999923 C -1.1511229575 2.7824185532 2.2757112195 C -2.1057835007 2.4194522375 1.6310124490 C -2.7981971709 1.9065190403 0.5970349502 C -3.2768338296 1.1899531364 -0.2628796881 C -3.3835771270 0.1333586352 -1.1111992130 C -3.0676195433 -0.8850408559 -1.7143542517 C -2.3094014815 -1.8532725992 -2.3428619305 C -1.3918198325 -2.5327848042 -2.6887493008 C -0.1220210476 -3.0473307807 -2.6573293659 C 1.0375254328 -3.0026601210 -2.2296896064 C 2.0857039762 -2.6533705281 -1.4810695865 C 2.8534079773 -2.1658727785 -0.6492448433 C 3.2635184415 -1.2022208730 0.1927759709 C 3.3773649931 -0.1704354434 0.8766148866 C 3.1090936061 0.9609435070 1.6288095194 C 2.4555588000 1.8054784921 2.2018809180 18 # ORCA AIMD Position Step 641, t=641.00 fs, E_Pot=-685.23967762 Hartree, Unit is Angstrom C 1.3327592439 2.4724430256 2.6748145847 C 0.1492810132 2.7453003360 2.6961571611 C -1.1504171238 2.7887929519 2.2761258490 C -2.1042618571 2.4184357037 1.6363877068 C -2.7984568086 1.9068709922 0.5951926628 C -3.2714010717 1.1819143445 -0.2644945671 C -3.3817927393 0.1372863567 -1.1152526073 C -3.0724333653 -0.8793243896 -1.7124784364 C -2.3078994433 -1.8491303882 -2.3406378146 C -1.3862494190 -2.5298595813 -2.6904261736 C -0.1169743797 -3.0448898803 -2.6639755212 C 1.0286709496 -3.0073130705 -2.2398267040 C 2.0905556549 -2.6530743522 -1.4854132670 C 2.8463614698 -2.1647879626 -0.6504876404 C 3.2573098268 -1.1999746017 0.1965543427 C 3.3699573896 -0.1774216190 0.8714207055 C 3.1079472376 0.9518371018 1.6332514897 C 2.4614740672 1.8052651899 2.2109603230 18 # ORCA AIMD Position Step 642, t=642.00 fs, E_Pot=-685.24008982 Hartree, Unit is Angstrom C 1.3355174368 2.4702610253 2.6825174257 C 0.1505226146 2.7446084256 2.6970681308 C -1.1486956843 2.7950900628 2.2772206273 C -2.1031326784 2.4176445106 1.6409887305 C -2.7993857274 1.9068053006 0.5933580307 C -3.2657408419 1.1741234930 -0.2656360398 C -3.3797751103 0.1407441488 -1.1195519038 C -3.0767504663 -0.8739319373 -1.7112104776 C -2.3081431017 -1.8435562458 -2.3376106989 C -1.3793406560 -2.5279679903 -2.6923387276 C -0.1118647263 -3.0419439902 -2.6703950002 C 1.0194067947 -3.0120990861 -2.2500353672 C 2.0960500067 -2.6528280767 -1.4892266497 C 2.8385291719 -2.1638100774 -0.6525905031 C 3.2515166695 -1.1964630291 0.2011691804 C 3.3623535598 -0.1845582768 0.8662876586 C 3.1067467147 0.9419347271 1.6371697131 C 2.4665497077 1.8052743313 2.2204555177 18 # ORCA AIMD Position Step 643, t=643.00 fs, E_Pot=-685.23827794 Hartree, Unit is Angstrom C 1.3390255781 2.4676309135 2.6896616668 C 0.1516763727 2.7440663449 2.6978522293 C -1.1460329484 2.8012629074 2.2789486090 C -2.1024580894 2.4170306305 1.6446807535 C -2.8009126918 1.9063002634 0.5916031733 C -3.2597990734 1.1669133516 -0.2660444116 C -3.3776685994 0.1439137408 -1.1239952753 C -3.0804012876 -0.8692916258 -1.7108149304 C -2.3095142776 -1.8370183219 -2.3340258164 C -1.3718910523 -2.5265918195 -2.6942690451 C -0.1076106252 -3.0385506069 -2.6769292340 C 1.0112084976 -3.0168581425 -2.2596666387 C 2.1015429758 -2.6529108547 -1.4930142922 C 2.8301898267 -2.1626940885 -0.6552271578 C 3.2460016831 -1.1926514675 0.2059320662 C 3.3546417789 -0.1910017666 0.8618242968 C 3.1052368687 0.9316510476 1.6408059423 C 2.4710410426 1.8050908092 2.2300926046 18 # ORCA AIMD Position Step 644, t=644.00 fs, E_Pot=-685.23513587 Hartree, Unit is Angstrom C 1.3430630025 2.4646293972 2.6962726384 C 0.1529945236 2.7436352753 2.6985390041 C -1.1426350506 2.8072364721 2.2811796023 C -2.1021810117 2.4165918256 1.6474274759 C -2.8029271814 1.9053982588 0.5900659551 C -3.2535602483 1.1604860190 -0.2655792009 C -3.3756006023 0.1469955016 -1.1284789960 C -3.0832755377 -0.8657347219 -1.7114953862 C -2.3112679770 -1.8300877046 -2.3301914450 C -1.3648030938 -2.5251325303 -2.6959676016 C -0.1050375218 -3.0347640008 -2.6839128356 C 1.0054273303 -3.0214705577 -2.2681501888 C 2.1064138042 -2.6536135901 -1.4972989260 C 2.8216643053 -2.1611333919 -0.6579933991 C 3.2405964860 -1.1895749460 0.2101072063 C 3.3469060938 -0.1958965317 0.8586418583 C 3.1031595553 0.9214112672 1.6444309366 C 2.4752295930 1.8042818420 2.2395990298 18 # ORCA AIMD Position Step 645, t=645.00 fs, E_Pot=-685.23258226 Hartree, Unit is Angstrom C 1.3473879075 2.4613372433 2.7023876262 C 0.1547641028 2.7432662066 2.6991640975 C -1.1388051080 2.8129120338 2.2837204667 C -2.1021459146 2.4163664410 1.6492725787 C -2.8052851874 1.9042075114 0.5889505259 C -3.2470464475 1.1549126535 -0.2642187021 C -3.3736657475 0.1501539731 -1.1329255407 C -3.0853246147 -0.8634593295 -1.7133747427 C -2.3126878106 -1.8233210076 -2.3264184891 C -1.3589340752 -2.5230182993 -2.6972019069 C -0.1046618263 -3.0306323800 -2.6915920565 C 1.0030330961 -3.0258659144 -2.2750933847 C 2.1101588146 -2.6551899715 -1.5025321446 C 2.8132394807 -2.1588409222 -0.6605114752 C 3.2351387710 -1.1881274209 0.2130579479 C 3.3392131136 -0.1985449387 0.8572412862 C 3.1002931005 0.9115977611 1.6483067302 C 2.4793628718 1.8024647875 2.2487492868 18 # ORCA AIMD Position Step 646, t=646.00 fs, E_Pot=-685.23219177 Hartree, Unit is Angstrom C 1.3517832739 2.4578243972 2.7080364769 C 0.1572519399 2.7429099222 2.6997619291 C -1.1348921119 2.8181700437 2.2863441345 C -2.1021338595 2.4164228064 1.6503117307 C -2.8078169583 1.9028928363 0.5885154454 C -3.2403214681 1.1501531936 -0.2620496062 C -3.3719170868 0.1534733724 -1.1372960322 C -3.0865568600 -0.8625105223 -1.7164816567 C -2.3131957401 -1.8171853967 -2.3229803851 C -1.3549850281 -2.5197873587 -2.6977889553 C -0.1065279858 -3.0262038120 -2.7000455699 C 1.0044189199 -3.0300137345 -2.2803470552 C 2.1124591247 -2.6578084145 -1.5090062063 C 2.8051093056 -2.1556230733 -0.6625252350 C 3.2295133968 -1.1888583954 0.2143837963 C 3.3316078795 -0.1985826577 0.8578985617 C 3.0964817281 0.9025260390 1.6526540673 C 2.4836009660 1.7993649746 2.2573868989 18 # ORCA AIMD Position Step 647, t=647.00 fs, E_Pot=-685.23406774 Hartree, Unit is Angstrom C 1.3560842806 2.4541465587 2.7132232394 C 0.1606489148 2.7425263816 2.7003566607 C -1.1312409057 2.8228722751 2.2888176980 C -2.1019011456 2.4168433897 1.6506664860 C -2.8103353052 1.9016585574 0.5890478942 C -3.2334964760 1.1460925549 -0.2592483847 C -3.3703667614 0.1569259134 -1.1415916010 C -3.0870314323 -0.8627754640 -1.7207382692 C -2.3124221925 -1.8120178046 -2.3200902312 C -1.3534182337 -2.5151526797 -2.6976173220 C -0.1101573780 -3.0215414967 -2.7091376690 C 1.0093180847 -3.0339004113 -2.2840200949 C 2.1132250930 -2.6615061830 -1.5167780890 C 2.7973444300 -2.1514442931 -0.6639692022 C 3.2236884836 -1.1918253649 0.2140157920 C 3.3241219471 -0.1961087741 0.8605768338 C 3.0916630404 0.8944389745 1.6576229787 C 2.4879776169 1.7948629871 2.2654287646 18 # ORCA AIMD Position Step 648, t=648.00 fs, E_Pot=-685.23688434 Hartree, Unit is Angstrom C 1.3602017007 2.4503397876 2.7179285255 C 0.1650261301 2.7420917860 2.7009556063 C -1.1281344571 2.8268810845 2.2909360623 C -2.1012177137 2.4177072219 1.6504666262 C -2.8126562585 1.9007158631 0.5908172119 C -3.2267131746 1.1425721889 -0.2560463040 C -3.3689871865 0.1603726764 -1.1458523300 C -3.0868529326 -0.8639944563 -1.7259644351 C -2.3102548072 -1.8079828665 -2.3178753911 C -1.3543739977 -2.5090507592 -2.6966660170 C -0.1146652392 -3.0167220202 -2.7185496940 C 1.0168727845 -3.0375221946 -2.2864538017 C 2.1126128118 -2.6661700042 -1.5256433511 C 2.7898805395 -2.1464487361 -0.6649941981 C 3.2177196214 -1.1965694970 0.2122368800 C 3.3167736703 -0.1917035450 0.8649104618 C 3.0858840565 0.8874779878 1.6632730025 C 2.4923888898 1.7890255127 2.2728823208 18 # ORCA AIMD Position Step 649, t=649.00 fs, E_Pot=-685.23892804 Hartree, Unit is Angstrom C 1.3641356053 2.4464112928 2.7221277863 C 0.1703227393 2.7416010995 2.7015476031 C -1.1257374875 2.8300874052 2.2925549959 C -2.0998993060 2.4190769508 1.6498355050 C -2.8146322491 1.9002377783 0.5940228736 C -3.2201050285 1.1394237561 -0.2526759674 C -3.3677157238 0.1635988903 -1.1501526917 C -3.0861587031 -0.8658015411 -1.7319110928 C -2.3068548238 -1.8050423733 -2.3163558196 C -1.3576171893 -2.5016545488 -2.6950130813 C -0.1190111699 -3.0118151095 -2.7278779973 C 1.0258571949 -3.0408863485 -2.2881502875 C 2.1109929277 -2.6715590148 -1.5351877581 C 2.7825300530 -2.1409278141 -0.6659365977 C 3.2117165623 -1.2022529173 0.2095967613 C 3.3095611823 -0.1862906482 0.8702956357 C 3.0792921012 0.8816443474 1.6695729921 C 2.4966129513 1.7820975744 2.2798666259 18 # ORCA AIMD Position Step 650, t=650.00 fs, E_Pot=-685.23916809 Hartree, Unit is Angstrom C 1.3679610619 2.4423427551 2.7258040395 C 0.1763622780 2.7410673559 2.7021034786 C -1.1240703302 2.8324258184 2.2936092991 C -2.0978244295 2.4209936347 1.6488777291 C -2.8161780197 1.9003177507 0.5987537001 C -3.2137660601 1.1365087351 -0.2493176949 C -3.3664668006 0.1663637676 -1.1545842200 C -3.0851003949 -0.8677840526 -1.7383052705 C -2.3026322569 -1.8029600837 -2.3154435871 C -1.3625496481 -2.4933535722 -2.6928317522 C -0.1222509037 -3.0068635174 -2.7367311077 C 1.0349416694 -3.0440135201 -2.2896765329 C 2.1088734921 -2.6773581648 -1.5448795792 C 2.7750324292 -2.1352498293 -0.6672361232 C 3.2058035011 -1.2078866562 0.2067617606 C 3.3024655937 -0.1809132543 0.8760399217 C 3.0721118421 0.8767885824 1.6764095776 C 2.5003480782 1.7744618424 2.2866062918 18 # ORCA AIMD Position Step 651, t=651.00 fs, E_Pot=-685.23769483 Hartree, Unit is Angstrom C 1.3717911155 2.4381042913 2.7289550246 C 0.1828892315 2.7405171352 2.7025804527 C -1.1230140787 2.8338756287 2.2941127021 C -2.0949383082 2.4234767724 1.6476732584 C -2.8172835010 1.9009441790 0.6049649997 C -3.2077371462 1.1337513065 -0.2460649786 C -3.3651467454 0.1684471819 -1.1592307347 C -3.0838279186 -0.8695376402 -1.7448862233 C -2.2981873229 -1.8013439444 -2.3149627045 C -1.3682850086 -2.4847066376 -2.6903737496 C -0.1236956434 -3.0018743365 -2.7447896625 C 1.0429045368 -3.0469368277 -2.2915791833 C 2.1068094530 -2.6832343108 -1.5541656990 C 2.7671197994 -2.1297824460 -0.6693385852 C 3.2000883934 -1.2125433243 0.2043663732 C 3.2954588994 -0.1765323639 0.8814996313 C 3.0646165665 0.8726341949 1.6836031695 C 2.5032598041 1.7665792261 2.2933976159 18 # ORCA AIMD Position Step 652, t=652.00 fs, E_Pot=-685.23554266 Hartree, Unit is Angstrom C 1.3757311360 2.4336728917 2.7315974909 C 0.1896175246 2.7399836532 2.7029292458 C -1.1223399876 2.8344558670 2.2941452044 C -2.0912466285 2.4265266988 1.6462758516 C -2.8180114524 1.9019968201 0.6124795285 C -3.2020062064 1.1311533847 -0.2429120515 C -3.3636667351 0.1696837301 -1.1641481211 C -3.0824815180 -0.8707022288 -1.7514272905 C -2.2942179313 -1.7997185597 -2.3146880117 C -1.3737786690 -2.4763655022 -2.6879396657 C -0.1229614009 -2.9968234910 -2.7518323811 C 1.0487655351 -3.0496961266 -2.2943228758 C 2.1053166540 -2.6888868296 -1.5625535037 C 2.7585742726 -2.1248256741 -0.6726104949 C 3.1946416729 -1.2154984948 0.2029086950 C 3.2885107832 -0.1739049806 0.8861653571 C 3.0570934900 0.8688290125 1.6909373249 C 2.5050345539 1.7589170503 2.3005592712 18 # ORCA AIMD Position Step 653, t=653.00 fs, E_Pot=-685.23410952 Hartree, Unit is Angstrom C 1.3798303529 2.4290527390 2.7337686276 C 0.1962696373 2.7394974904 2.7030992590 C -1.1217305930 2.8342205198 2.2938423936 C -2.0868098762 2.4301264593 1.6447152302 C -2.8184863733 1.9032607996 0.6210026264 C -3.1965212833 1.1287785130 -0.2397758399 C -3.3619572008 0.1700117162 -1.1693289967 C -3.0811896014 -0.8709912093 -1.7577491731 C -2.2913846478 -1.7976332636 -2.3144041382 C -1.3779917231 -2.4689747171 -2.6858333193 C -0.1199625905 -2.9916633678 -2.7577387560 C 1.0518680365 -3.0523281001 -2.2982433777 C 2.1047967605 -2.6940842440 -1.5696735805 C 2.7492704180 -2.1205620550 -0.6772750500 C 3.1894820959 -1.2163139492 0.2026835913 C 3.2815946174 -0.1735166831 0.8897112999 C 3.0498111882 0.8650040105 1.6981888285 C 2.5054325769 1.7518753764 2.3083744707 18 # ORCA AIMD Position Step 654, t=654.00 fs, E_Pot=-685.23439620 Hartree, Unit is Angstrom C 1.3840440760 2.4242934858 2.7355283642 C 0.2026045973 2.7390854072 2.7030445830 C -1.1208231077 2.8332463601 2.2933746622 C -2.0817323688 2.4342458616 1.6430042287 C -2.8188707543 1.9044572059 0.6301538524 C -3.1912170096 1.1267289655 -0.2365338606 C -3.3599736112 0.1694844067 -1.1746848145 C -3.0800715113 -0.8701961957 -1.7637191000 C -2.2901683364 -1.7947786925 -2.3139656607 C -1.3800730634 -2.4630593827 -2.6843114619 C -0.1148674247 -2.9863405901 -2.7624727865 C 1.0519227183 -3.0548545285 -2.3035164486 C 2.1054740781 -2.6986901907 -1.5753212241 C 2.7392107989 -2.1170319582 -0.6833704665 C 3.1845755484 -1.2148625306 0.2037590505 C 3.2746972249 -0.1755674066 0.8920036726 C 3.0429886774 0.8608430437 1.7051597998 C 2.5043425364 1.7457203769 2.3170293362 18 # ORCA AIMD Position Step 655, t=655.00 fs, E_Pot=-685.23631687 Hartree, Unit is Angstrom C 1.3882144952 2.4195045164 2.7369579590 C 0.2084337306 2.7387646394 2.7027305968 C -1.1192466617 2.8316297282 2.2929286208 C -2.0761600777 2.4388352330 1.6411421428 C -2.8193372820 1.9052851970 0.6395055380 C -3.1860374648 1.1251107648 -0.2330670015 C -3.3577070624 0.1682910695 -1.1800290628 C -3.0792349942 -0.8682050489 -1.7692501493 C -2.2907296552 -1.7910968871 -2.3133583408 C -1.3795286489 -2.4589162067 -2.6835237584 C -0.1080888583 -2.9808094176 -2.7660860053 C 1.0490612851 -3.0572743496 -2.3101185742 C 2.1073501806 -2.7026799590 -1.5794903819 C 2.7285479744 -2.1141254695 -0.6907213999 C 3.1798398564 -1.2113445130 0.2059597836 C 3.2678270201 -0.1799577998 0.8931078185 C 3.0367725463 0.8561486854 1.7117097619 C 2.5018227078 1.7405307260 2.3265580122 18 # ORCA AIMD Position Step 656, t=656.00 fs, E_Pot=-685.23860319 Hartree, Unit is Angstrom C 1.3920814605 2.4148477859 2.7381583422 C 0.2136318890 2.7385438934 2.7021385344 C -1.1166660452 2.8294758698 2.2926837158 C -2.0702629350 2.4438307763 1.6391181214 C -2.8200382225 1.9054694701 0.6486444184 C -3.1809511699 1.1240006077 -0.2292963574 C -3.3551859633 0.1667521808 -1.1850843593 C -3.0787669076 -0.8650138585 -1.7743124914 C -2.2928428778 -1.7868252223 -2.3127211805 C -1.3763188305 -2.4565457854 -2.6834803468 C -0.1002746719 -2.9750339647 -2.7687256190 C 1.0438642199 -3.0595679344 -2.3178163923 C 2.1101876865 -2.7061542573 -1.5823935147 C 2.7175776079 -2.1115875201 -0.6989444861 C 3.1751483437 -1.2062789963 0.2088743559 C 3.2610137629 -0.1862867455 0.8932924851 C 3.0312170627 0.8508700931 1.7177807799 C 2.4981151630 1.7361737045 2.3368286806 18 # ORCA AIMD Position Step 657, t=657.00 fs, E_Pot=-685.23959617 Hartree, Unit is Angstrom C 1.3953246863 2.4105190254 2.7392476071 C 0.2181432708 2.7384226948 2.7012682537 C -1.1128220847 2.8268891000 2.2927856889 C -2.0642072480 2.4491635140 1.6369184305 C -2.8210836815 1.9048025028 0.6572331751 C -3.1759520415 1.1234126127 -0.2252077106 C -3.3524706751 0.1653026284 -1.1895068553 C -3.0787240998 -0.8607249024 -1.7789383060 C -2.2959273827 -1.7824591329 -2.3123316356 C -1.3708431130 -2.4556566841 -2.6840502312 C -0.0922787116 -2.9689788753 -2.7706492597 C 1.0373186230 -3.0617158313 -2.3261917123 C 2.1135559469 -2.7093307929 -1.5844413065 C 2.7066895147 -2.1090487106 -0.7074993122 C 3.1703391246 -1.2004501832 0.2118938644 C 3.2542962323 -0.1938894836 0.8930120267 C 3.0262789976 0.8450964267 1.7234119682 C 2.4936162964 1.7323148051 2.3475732892 18 # ORCA AIMD Position Step 658, t=658.00 fs, E_Pot=-685.23850277 Hartree, Unit is Angstrom C 1.3976226993 2.4067158437 2.7403501323 C 0.2219669956 2.7383984099 2.7001368394 C -1.1075651800 2.8239546896 2.2933230218 C -2.0581246580 2.4547737132 1.6345318339 C -2.8225227986 1.9031721824 0.6650615127 C -3.1710600370 1.1232933227 -0.2208551730 C -3.3496398320 0.1644339586 -1.1929275444 C -3.0791201277 -0.8555338369 -1.7832263354 C -2.2992044219 -1.7786226377 -2.3125343127 C -1.3638044246 -2.4557586314 -2.6850124381 C -0.0850728888 -2.9626023080 -2.7721994427 C 1.0306821367 -3.0637152857 -2.3347132652 C 2.1169149013 -2.7125087870 -1.5861723362 C 2.6963044137 -2.1060824665 -0.7157773388 C 3.1652320916 -1.1948001690 0.2142925248 C 3.2477139396 -0.2019253760 0.8928541579 C 3.0218403736 0.8390067360 1.7287197422 C 2.4888065761 1.7284901884 2.3584526767 18 # ORCA AIMD Position Step 659, t=659.00 fs, E_Pot=-685.23613533 Hartree, Unit is Angstrom C 1.3987153206 2.4036071289 2.7415829902 C 0.2251333079 2.7384730352 2.6987764095 C -1.1008751474 2.8207283775 2.2943117102 C -2.0520921906 2.4606178494 1.6319577116 C -2.8243375981 1.9005708046 0.6720646985 C -3.1663199698 1.1235289007 -0.2163545538 C -3.3467739259 0.1646277619 -1.1949966413 C -3.0799183918 -0.8497013119 -1.7873279036 C -2.3018856865 -1.7759170537 -2.3136605595 C -1.3560331810 -2.4562871317 -2.6861200714 C -0.0796112094 -2.9558615121 -2.7737522100 C 1.0252786469 -3.0655887607 -2.3428319364 C 2.1197265205 -2.7160054419 -1.5881432411 C 2.6868042007 -2.1022808944 -0.7232085627 C 3.1596516570 -1.1902800101 0.2153361809 C 3.2413011713 -0.2095142461 0.8934489625 C 3.0177473026 0.8328099038 1.7338624426 C 2.4841647083 1.7242032104 2.3691270003 18 # ORCA AIMD Position Step 660, t=660.00 fs, E_Pot=-685.23443991 Hartree, Unit is Angstrom C 1.3984623129 2.4013063057 2.7430434221 C 0.2276781114 2.7386593759 2.6972312534 C -1.0928697042 2.8172351321 2.2956898021 C -2.0461272580 2.4666661670 1.6292122694 C -2.8264449474 1.8970910279 0.6783155004 C -3.1617991602 1.1239624396 -0.2118698005 C -3.3439391437 0.1662818633 -1.1954279621 C -3.0810312855 -0.8435151826 -1.7914200213 C -2.3033348988 -1.7747958677 -2.3159612225 C -1.3483369379 -2.4567110695 -2.6871538565 C -0.0766429272 -2.9487319566 -2.7756414609 C 1.0222505522 -3.0673772830 -2.3500860503 C 2.1215639782 -2.7200774680 -1.5908064107 C 2.6784655987 -2.0973395288 -0.7293706011 C 3.1534531551 -1.1876709383 0.2144158929 C 3.2350825903 -0.2159085181 0.8953455977 C 3.0138507368 0.8266929644 1.7390004730 C 2.4800878930 1.7190191089 2.3793145512 18 # ORCA AIMD Position Step 661, t=661.00 fs, E_Pot=-685.23501486 Hartree, Unit is Angstrom C 1.3968889558 2.3998491755 2.7447972221 C 0.2296255560 2.7389848222 2.6955585085 C -1.0838081454 2.8134780775 2.2973211605 C -2.0402030786 2.4728893684 1.6263314961 C -2.8287030669 1.8929143955 0.6839942493 C -3.1575867390 1.1244173471 -0.2075960879 C -3.3411743659 0.1696359814 -1.1940438113 C -3.0823253445 -0.8372512746 -1.7956671393 C -2.3031716138 -1.7754845266 -2.3195611050 C -1.3414091951 -2.4566038937 -2.6879546863 C -0.0765101698 -2.9412413522 -2.7780758939 C 1.0223129640 -3.0691207871 -2.3561921646 C 2.1221930505 -2.7248448409 -1.5944019865 C 2.6714150147 -2.0911402142 -0.7340767587 C 3.1465559030 -1.1874079463 0.2111831296 C 3.2290743706 -0.2206603307 0.8988817299 C 3.0100408352 0.8207907299 1.7442604199 C 2.4768321950 1.7126484481 2.3888220404 18 # ORCA AIMD Position Step 662, t=662.00 fs, E_Pot=-685.23775702 Hartree, Unit is Angstrom C 1.3942149629 2.3991804650 2.7468696460 C 0.2309835742 2.7394905454 2.6938308784 C -1.0740897061 2.8094571816 2.2990082229 C -2.0342758325 2.4792401273 1.6233697536 C -2.8309221554 1.8882970648 0.6893459742 C -3.1537883162 1.1247235259 -0.2037335666 C -3.3384846467 0.1747024804 -1.1908230584 C -3.0836340574 -0.8311358779 -1.8001795023 C -2.3013292015 -1.7779368359 -2.3244314959 C -1.3357751190 -2.4556862415 -2.6884400082 C -0.0790023501 -2.9335079306 -2.7810810080 C 1.0255797465 -3.0708316384 -2.3610992268 C 2.1216134702 -2.7302393876 -1.5988964049 C 2.6656117017 -2.0838102599 -0.7374218631 C 3.1389746004 -1.1894564082 0.2056583229 C 3.2232854225 -0.2237318344 0.9040822448 C 3.0062711077 0.8151699753 1.7497046146 C 2.4744774416 1.7050087112 2.3975556463 18 # ORCA AIMD Position Step 663, t=663.00 fs, E_Pot=-685.24087948 Hartree, Unit is Angstrom C 1.3908431215 2.3991519893 2.7492476313 C 0.2317595318 2.7402257679 2.6921315137 C -1.0642131519 2.8051802387 2.3005175031 C -2.0283091724 2.4856464690 1.6203830691 C -2.8328868805 1.8835349972 0.6946439669 C -3.1505057514 1.1247545038 -0.2004431734 C -3.3358347337 0.1812290802 -1.1859343752 C -3.0847768307 -0.8253023067 -1.8049881583 C -2.2980767721 -1.7818247724 -2.3303856505 C -1.3317319050 -2.4538553347 -2.6886149682 C -0.0833573571 -2.9257417197 -2.7844981095 C 1.0315387209 -3.0724815134 -2.3649979537 C 2.1200470190 -2.7360140344 -1.6040003346 C 2.6608553872 -2.0757152364 -0.7397716870 C 3.1308207705 -1.1932999145 0.1982571561 C 3.2177109207 -0.2255045821 0.9106403682 C 3.0025667343 0.8098090109 1.7553191437 C 2.4729105759 1.6962439579 2.4055424806 18 # ORCA AIMD Position Step 664, t=664.00 fs, E_Pot=-685.24227494 Hartree, Unit is Angstrom C 1.3872957494 2.3995440732 2.7518923773 C 0.2319743854 2.7412423193 2.6905479168 C -1.0546999648 2.8006652368 2.3016147621 C -2.0222788760 2.4920225983 1.6174164937 C -2.8343934568 1.8789086350 0.7001439275 C -3.1478121475 1.1244616635 -0.1977974965 C -3.3331540599 0.1887363119 -1.1797226349 C -3.0855853640 -0.8197651273 -1.8100417249 C -2.2939648669 -1.7865949773 -2.3371194163 C -1.3293155094 -2.4511833708 -2.6885648449 C -0.0884625435 -2.9182015448 -2.7880562563 C 1.0392284364 -3.0740124731 -2.3682602918 C 2.1178790882 -2.7418048126 -1.6092533684 C 2.6568224902 -2.0673867667 -0.7416944736 C 3.1222749993 -1.1980774005 0.1896918373 C 3.2123258729 -0.2266591786 0.9180115324 C 2.9990044304 0.8046001695 1.7610346804 C 2.4718590702 1.6866736778 2.4129258563 18 # ORCA AIMD Position Step 665, t=665.00 fs, E_Pot=-685.24096800 Hartree, Unit is Angstrom C 1.3841262052 2.4001039331 2.7547558604 C 0.2316829020 2.7425874617 2.6891662962 C -1.0460319476 2.7959419224 2.3020937141 C -2.0161883629 2.4982744574 1.6144858317 C -2.8352701368 1.8746466422 0.7060502953 C -3.1457367907 1.1238935518 -0.1957491947 C -3.3303490218 0.1965841333 -1.1726667110 C -3.0859166809 -0.8144312800 -1.8152229764 C -2.2897568831 -1.7915382608 -2.3442575625 C -1.3283057826 -2.4478973592 -2.6884428284 C -0.0931175531 -2.9111490213 -2.7914573392 C 1.0475066782 -3.0753534289 -2.3713379601 C 2.1155608550 -2.7472188273 -1.6141482134 C 2.6531371071 -2.0594193994 -0.7438438968 C 3.1135484487 -1.2027878624 0.1808138929 C 3.2070885518 -0.2279870843 0.9255589006 C 2.9956944560 0.7993637713 1.7667450642 C 2.4709520542 1.6767196400 2.4199374147 18 # ORCA AIMD Position Step 666, t=666.00 fs, E_Pot=-685.23763517 Hartree, Unit is Angstrom C 1.3818170090 2.4005892552 2.7577911826 C 0.2310035406 2.7442933010 2.6880697607 C -1.0385920328 2.7910526390 2.3018052797 C -2.0100942820 2.5043013640 1.6115592762 C -2.8353901894 1.8708962746 0.7124880541 C -3.1442619159 1.1231993170 -0.1941269593 C -3.3273191875 0.2040706463 -1.1653065516 C -3.0856606250 -0.8091344032 -1.8203798623 C -2.2863226100 -1.7958860379 -2.3514041846 C -1.3282597029 -2.4443411370 -2.6884523634 C -0.0962760555 -2.9048012994 -2.7944351726 C 1.0552892124 -3.0764383717 -2.3746737644 C 2.1135140347 -2.7519121953 -1.6182362080 C 2.6494527792 -2.0523577339 -0.7468282165 C 3.1048430963 -1.2064883254 0.1724484590 C 3.2019470491 -0.2302214166 0.9326874020 C 2.9927591998 0.7938725180 1.7723244894 C 2.4697903705 1.6668310372 2.4268520704 18 # ORCA AIMD Position Step 667, t=667.00 fs, E_Pot=-685.23408986 Hartree, Unit is Angstrom C 1.3807041181 2.4008089477 2.7609641997 C 0.2301334501 2.7463677208 2.6873365020 C -1.0326397119 2.7860524108 2.3006667726 C -2.0041038406 2.5100026424 1.6085631607 C -2.8346808053 1.8677145160 0.7194857636 C -3.1433286073 1.1226176230 -0.1926455299 C -3.3239745343 0.2105131109 -1.1581848021 C -3.0847388734 -0.8036808576 -1.8253549193 C -2.2845016159 -1.7989147312 -2.3582003103 C -1.3286275862 -2.4408971671 -2.6888063079 C -0.0971792518 -2.8993079409 -2.7967973904 C 1.0617129235 -3.0772184131 -2.3786318201 C 2.1120692666 -2.7556362166 -1.6211955729 C 2.6455001975 -2.0466279510 -0.7511273833 C 3.0963236129 -1.2084250973 0.1652776405 C 3.1968490525 -0.2339314033 0.9389297648 C 2.9902994630 0.7879115651 1.7776707773 C 2.4680261721 1.6573883225 2.4339232022 18 # ORCA AIMD Position Step 668, t=668.00 fs, E_Pot=-685.23223809 Hartree, Unit is Angstrom C 1.3809345245 2.4006475009 2.7642554818 C 0.2293399003 2.7487913287 2.6870389045 C -1.0282935035 2.7810097646 2.2986683993 C -1.9983750879 2.5152788940 1.6053913501 C -2.8331230370 1.8650764089 0.7269773929 C -3.1428522163 1.1224387055 -0.1909545803 C -3.3202459738 0.2153255061 -1.1517836319 C -3.0831048764 -0.7978873083 -1.8300060833 C -2.2849562110 -1.8000538144 -2.3643739449 C -1.3288886018 -2.4378985608 -2.6896872688 C -0.0954127630 -2.8947431897 -2.7984320600 C 1.0662200858 -3.0776654342 -2.3834599793 C 2.1114224515 -2.7582619419 -1.6228684618 C 2.6411296861 -2.0424816150 -0.7570206807 C 3.0880954975 -1.2081149387 0.1597579911 C 3.1917509091 -0.2394732889 0.9439868534 C 2.9883676315 0.7813324002 1.7827354821 C 2.4654251134 1.6486363975 2.4413268395 18 # ORCA AIMD Position Step 669, t=669.00 fs, E_Pot=-685.23300534 Hartree, Unit is Angstrom C 1.3824560513 2.4000758798 2.7676566432 C 0.2289384016 2.7515132323 2.6872391558 C -1.0255340162 2.7760151918 2.2958775393 C -1.9931159902 2.5200322378 1.6019249576 C -2.8307533024 1.8628977464 0.7347996511 C -3.1427374707 1.1229506451 -0.1886966888 C -3.3160965777 0.2180718678 -1.1464816932 C -3.0807470947 -0.7916200465 -1.8342168009 C -2.2880318422 -1.7989794559 -2.3697741413 C -1.3286964602 -2.4355456003 -2.6912023798 C -0.0909158663 -2.8911157843 -2.7993050415 C 1.0685897701 -3.0777732207 -2.3892591622 C 2.1116137507 -2.7597857077 -1.6232787782 C 2.6363396014 -2.0399687714 -0.7645332631 C 3.0802053216 -1.2053879462 0.1560819796 C 3.1866301408 -0.2469615205 0.9477354993 C 2.9869512089 0.7741046111 1.7875417776 C 2.4619122692 1.6406538993 2.4491071975 18 # ORCA AIMD Position Step 670, t=670.00 fs, E_Pot=-685.23581888 Hartree, Unit is Angstrom C 1.3850302675 2.3991513245 2.7711631579 C 0.2292473061 2.7544517993 2.6879810914 C -1.0242029761 2.7711852904 2.2924399147 C -1.9885645186 2.5241682718 1.5980630504 C -2.8276662076 1.8610543432 0.7427013705 C -3.1428962496 1.1243824099 -0.1855841244 C -3.3115319133 0.2185284752 -1.1425054717 C -3.0776936810 -0.7848282450 -1.8379038368 C -2.2936514261 -1.7956867074 -2.3743899699 C -1.3279827504 -2.4338474231 -2.6933555947 C -0.0839958178 -2.8883769202 -2.7994613713 C 1.0689583008 -3.0775608764 -2.3959612593 C 2.1125129645 -2.7603396841 -1.6226420727 C 2.6312932767 -2.0389155590 -0.7733994838 C 3.0726479137 -1.2004183085 0.1541504391 C 3.1815009279 -0.2562403059 0.9502380686 C 2.9859658723 0.7663447077 1.7921848266 C 2.4575941655 1.6333492082 2.4571483933 18 # ORCA AIMD Position Step 671, t=671.00 fs, E_Pot=-685.23888367 Hartree, Unit is Angstrom C 1.3882826671 2.3980034855 2.7747776446 C 0.2305269353 2.7575079425 2.6892790784 C -1.0240112288 2.7666452957 2.2885621943 C -1.9849415934 2.5276231315 1.5937429487 C -2.8240088424 1.8594017131 0.7503862127 C -3.1432604926 1.1268429584 -0.1814592625 C -3.3065946428 0.2167411713 -1.1398726034 C -3.0740081630 -0.7775533317 -1.8410429312 C -2.3013078517 -1.7904987748 -2.3783595340 C -1.3269736622 -2.4326098963 -2.6960431539 C -0.0753191658 -2.8864103650 -2.7990338566 C 1.0678273724 -3.0770793403 -2.4033362352 C 2.1138322310 -2.7601936152 -1.6213626009 C 2.6262973501 -2.0389313602 -0.7830873785 C 3.0653574765 -1.1937205244 0.1535610053 C 3.1764061365 -0.2668841015 0.9517654062 C 2.9852642133 0.7582835131 1.7968208607 C 2.4527371496 1.6264717332 2.4652076103 18 # ORCA AIMD Position Step 672, t=672.00 fs, E_Pot=-685.24029269 Hartree, Unit is Angstrom C 1.3917881270 2.3968004558 2.7785156791 C 0.2329258236 2.7605873176 2.6911142682 C -1.0245756978 2.7625084543 2.2844762810 C -1.9823983514 2.5303850496 1.5889559241 C -2.8199595447 1.8577943910 0.7575678123 C -3.1437940591 1.1302908037 -0.1763267587 C -3.3013522553 0.2130375688 -1.1383679901 C -3.0697706699 -0.7699223544 -1.8436893249 C -2.3101866909 -1.7839828999 -2.3819424354 C -1.3261042574 -2.4314897667 -2.6990889535 C -0.0658492271 -2.8850348039 -2.7982380879 C 1.0660095204 -3.0764140817 -2.4110357658 C 2.1151738714 -2.7597280018 -1.6199835710 C 2.6217456322 -2.0394618870 -0.7928944767 C 3.0582063799 -1.1860763707 0.1536511501 C 3.1714051598 -0.2782472497 0.9527931749 C 2.9846637706 0.7501925702 1.8016397450 C 2.4477008459 1.6196591109 2.4729857089 18 # ORCA AIMD Position Step 673, t=673.00 fs, E_Pot=-685.23926608 Hartree, Unit is Angstrom C 1.3951610634 2.3957082219 2.7824007706 C 0.2364532518 2.7636162816 2.6934419939 C -1.0254774951 2.7588683440 2.2804023211 C -1.9809832925 2.5324994280 1.5837616783 C -2.8157068352 1.8561076243 0.7640065812 C -3.1445012209 1.1345361543 -0.1703506684 C -3.2958872356 0.2079858021 -1.1375707875 C -3.0650560245 -0.7621418376 -1.8459829236 C -2.3193510304 -1.7768160549 -2.3854626628 C -1.3258797871 -2.4300860225 -2.7022930217 C -0.0567349992 -2.8840205289 -2.7973473669 C 1.0645030157 -3.0756811093 -2.4186571223 C 2.1161037065 -2.7593755982 -1.6190987439 C 2.6180532451 -2.0398882128 -0.8020729817 C 3.0510307668 -1.1784107446 0.1535987219 C 3.1665666965 -0.2895519694 0.9539527041 C 2.9839811333 0.7423109928 1.8068230452 C 2.4428567427 1.6125198960 2.4801967879 18 # ORCA AIMD Position Step 674, t=674.00 fs, E_Pot=-685.23661672 Hartree, Unit is Angstrom C 1.3981280481 2.3948540487 2.7864661346 C 0.2409768980 2.7665562769 2.6961908691 C -1.0263297547 2.7557872974 2.2765180473 C -1.9806259183 2.5340663868 1.5782903840 C -2.8114321777 1.8542492891 0.7695372180 C -3.1454194294 1.1392779660 -0.1638226487 C -3.2902965312 0.2023091091 -1.1369193227 C -3.0599203506 -0.7544813582 -1.8481348514 C -2.3279111656 -1.7696625133 -2.3892492083 C -1.3267483189 -2.4280296269 -2.7054755334 C -0.0491448459 -2.8831269430 -2.7966455304 C 1.0643106275 -3.0750073023 -2.4258158511 C 2.1162483390 -2.7595311207 -1.6192407525 C 2.6155752077 -2.0396489364 -0.8099731490 C 3.0436582192 -1.1716380520 0.1525632703 C 3.1619556441 -0.3000027011 0.9559305962 C 2.9830691423 0.7347966544 1.8125117728 C 2.4385196621 1.6047157956 2.4866217223 18 # ORCA AIMD Position Step 675, t=675.00 fs, E_Pot=-685.23417565 Hartree, Unit is Angstrom C 1.4005705273 2.3942984558 2.7907425800 C 0.2462352984 2.7694025664 2.6992702067 C -1.0268086142 2.7533009294 2.2729450260 C -1.9811395164 2.5352331444 1.5727457493 C -2.8072990533 1.8521695484 0.7740709430 C -3.1466201810 1.1441341342 -0.1571294802 C -3.2846822780 0.1967917483 -1.1357867434 C -3.0543927606 -0.7472459013 -1.8504007628 C -2.3351429190 -1.7630773035 -2.3935878880 C -1.3290116882 -2.4250456841 -2.7085050951 C -0.0440846947 -2.8821386319 -2.7963704591 C 1.0662242942 -3.0745085600 -2.4322290725 C 2.1153819078 -2.7604593882 -1.6207602193 C 2.6145382640 -2.0383536289 -0.8161675384 C 3.0359485348 -1.1664934524 0.1498472406 C 3.1576281602 -0.3089369606 0.9593340330 C 2.9818375345 0.7276976158 1.8187823739 C 2.4348875842 1.5960343073 2.4921454811 18 # ORCA AIMD Position Step 676, t=676.00 fs, E_Pot=-685.23346993 Hartree, Unit is Angstrom C 1.4025409111 2.3940179313 2.7952482006 C 0.2518670893 2.7721786051 2.7025776430 C -1.0266831703 2.7514260832 2.2697410705 C -1.9822435049 2.5361709464 1.5673939981 C -2.8034402455 1.8498736696 0.7775969018 C -3.1481996557 1.1486814998 -0.1507102531 C -3.2791423537 0.1921585667 -1.1335880298 C -3.0484893823 -0.7407224151 -1.8530284409 C -2.3405620831 -1.7574463349 -2.3986840440 C -1.3327714266 -2.4209950007 -2.7113124084 C -0.0421899582 -2.8809054383 -2.7966488874 C 1.0706062513 -3.0742605528 -2.4377859270 C 2.1134875804 -2.7622218273 -1.6237420075 C 2.6149944449 -2.0358732390 -0.8205319246 C 3.0278338167 -1.1633706188 0.1450686353 C 3.1536166088 -0.3159741144 0.9645307309 C 2.9802667839 0.7209495054 1.8256271481 C 2.4320090929 1.5864425532 2.4967745031 18 # ORCA AIMD Position Step 677, t=677.00 fs, E_Pot=-685.23454775 Hartree, Unit is Angstrom C 1.4042223354 2.3939162968 2.7999813923 C 0.2574482084 2.7749252935 2.7060001925 C -1.0258162838 2.7501648584 2.2669153686 C -1.9835918782 2.5370630814 1.5625483811 C -2.7999679778 1.8474061745 0.7801555209 C -3.1502589120 1.1525035861 -0.1450103842 C -3.2737640066 0.1889750014 -1.1298715254 C -3.0422417505 -0.7351213096 -1.8561975753 C -2.3439290918 -1.7529789716 -2.4046415973 C -1.3379116057 -2.4158914101 -2.7138894160 C -0.0436122552 -2.8793670762 -2.7974636095 C 1.0772526805 -3.0742812964 -2.4425812761 C 2.1107931999 -2.7646435915 -1.6279621120 C 2.6167964165 -2.0323860633 -0.8232787206 C 3.0193552402 -1.1622281448 0.1382837656 C 3.1499230017 -0.3211006768 0.9715284199 C 2.9784085484 0.7144055849 1.8329542231 C 2.4297979547 1.5761018358 2.5006235502 18 # ORCA AIMD Position Step 678, t=678.00 fs, E_Pot=-685.23612093 Hartree, Unit is Angstrom C 1.4058834991 2.3938399646 2.8049164709 C 0.2625421528 2.7776874327 2.7094222467 C -1.0241528584 2.7495095626 2.2644400236 C -1.9848202226 2.5380778707 1.5585281006 C -2.7969634871 1.8448509395 0.7818332556 C -3.1528875118 1.1552356531 -0.1404271859 C -3.2686033263 0.1875389476 -1.1244167125 C -3.0357170582 -0.7305059326 -1.8599578677 C -2.3452842542 -1.7496777913 -2.4114469326 C -1.3440810837 -2.4099184789 -2.7162939398 C -0.0479977526 -2.8775528978 -2.7986545170 C 1.0854015477 -3.0745295907 -2.4469057337 C 2.1077278338 -2.7673556007 -1.6329415433 C 2.6196299429 -2.0283358798 -0.8249027623 C 3.0106667384 -1.1625947393 0.1300054783 C 3.1465130192 -0.3246730288 0.9799496305 C 2.9763814986 0.7078488761 1.8405918792 C 2.4280418815 1.5653612825 2.5039101643 18 # ORCA AIMD Position Step 679, t=679.00 fs, E_Pot=-685.23669009 Hartree, Unit is Angstrom C 1.4078028716 2.3936145380 2.8100163243 C 0.2667772283 2.7805055219 2.7127401976 C -1.0216980478 2.7494417388 2.2622650537 C -1.9856024884 2.5393497785 1.5556034852 C -2.7944690049 1.8423067271 0.7827450590 C -3.1561480664 1.1566191291 -0.1372468408 C -3.2636661419 0.1878270411 -1.1172732477 C -3.0290157875 -0.7267483907 -1.8642022265 C -2.3449414177 -1.7473363867 -2.4189796099 C -1.3507237237 -2.4034111547 -2.7186512158 C -0.0546207447 -2.8755603943 -2.7999706782 C 1.0939156405 -3.0749210866 -2.4511826729 C 2.1048252841 -2.7698942913 -1.6380695151 C 2.6230862675 -2.0243196493 -0.8260706673 C 3.0019950779 -1.1636961615 0.1210773458 C 3.1433204187 -0.3273119214 0.9891388885 C 2.9743494281 0.7010156418 1.8483271732 C 2.4264458093 1.5546842230 2.5069267450 18 # ORCA AIMD Position Step 680, t=680.00 fs, E_Pot=-685.23571723 Hartree, Unit is Angstrom C 1.4101984909 2.3930767772 2.8152376054 C 0.2699178362 2.7833989043 2.7158780225 C -1.0184862009 2.7499424491 2.2603360121 C -1.9857033206 2.5409554959 1.5539516550 C -2.7924836068 1.8398751333 0.7830150644 C -3.1600668059 1.1565401670 -0.1355934647 C -3.2589027888 0.1895053739 -1.1087556389 C -3.0222601079 -0.7235448994 -1.8686781322 C -2.3434516366 -1.7455579757 -2.4270367278 C -1.3571266678 -2.3968234966 -2.7211461133 C -0.0625873318 -2.8735162699 -2.8011349593 C 1.1015427980 -3.0753506091 -2.4558712263 C 2.1025962676 -2.7718191827 -1.6427627008 C 2.6267600093 -2.0209463972 -0.8274671199 C 2.9935866014 -1.1646526652 0.1124685430 C 3.1402639419 -0.3297389976 0.9983359056 C 2.9724856715 0.6936306337 1.8559506887 C 2.4246783972 1.5445652049 2.5099980395 18 # ORCA AIMD Position Step 681, t=681.00 fs, E_Pot=-685.23385942 Hartree, Unit is Angstrom C 1.4131616786 2.3921146058 2.8205408062 C 0.2719003017 2.7863561612 2.7187939588 C -1.0145569223 2.7509969696 2.2586085074 C -1.9850047313 2.5429054790 1.5536392895 C -2.7909725720 1.8376416393 0.7827497865 C -3.1646240847 1.1550462351 -0.1354087129 C -3.2542262275 0.1920158438 -1.0993735072 C -3.0155800322 -0.7204831355 -1.8730426354 C -2.3415031618 -1.7438290080 -2.4353702673 C -1.3625163046 -2.3906639667 -2.7239981035 C -0.0710245728 -2.8715461959 -2.8019001451 C 1.1071601953 -3.0757099444 -2.4613696820 C 2.1014239084 -2.7728002311 -1.6465871134 C 2.6303241463 -2.0187208320 -0.8296672211 C 2.9856608438 -1.1646679876 0.1050734966 C 3.1372614537 -0.3326228832 1.0068323053 C 2.9709346957 0.6854683412 1.8633062086 C 2.4224496315 1.5354271530 2.5134180797 18 # ORCA AIMD Position Step 682, t=682.00 fs, E_Pot=-685.23238274 Hartree, Unit is Angstrom C 1.4166241579 2.3906876069 2.8258900934 C 0.2728430411 2.7893285154 2.7214811159 C -1.0099458468 2.7525983704 2.2570559007 C -1.9835083187 2.5451462337 1.5546250448 C -2.7898782823 1.8356696281 0.7820242579 C -3.1697540043 1.1523416098 -0.1364557038 C -3.2495382378 0.1946808452 -1.0897512517 C -3.0090986818 -0.7171286816 -1.8769275209 C -2.3397944554 -1.7416132764 -2.4437291166 C -1.3661795426 -2.3854164734 -2.7274249752 C -0.0791908352 -2.8697591368 -2.8020798359 C 1.1099357645 -3.0758941749 -2.4679402288 C 2.1014909954 -2.7726654641 -1.6493345070 C 2.6335752835 -2.0179584281 -0.8330412287 C 2.9783796322 -1.1631603436 0.0995683793 C 3.1342489148 -0.3364867679 1.0140679243 C 2.9697741638 0.6764084665 1.8703316663 C 2.4195692134 1.5275470369 2.5173910111 18 # ORCA AIMD Position Step 683, t=683.00 fs, E_Pot=-685.23228356 Hartree, Unit is Angstrom C 1.4203583355 2.3888365229 2.8312519940 C 0.2730252955 2.7922307587 2.7239632751 C -1.0046917501 2.7547452912 2.2556677376 C -1.9813208842 2.5475671757 1.5567757571 C -2.7891298799 1.8340017122 0.7808806256 C -3.1753457121 1.1487675195 -0.1383449612 C -3.2447564694 0.1968049921 -1.0805506215 C -3.0029247886 -0.7131039584 -1.8799974487 C -2.3388893678 -1.7384622558 -2.4518992788 C -1.3676065638 -2.3814497721 -2.7315979036 C -0.0865123575 -2.8682461917 -2.8015608008 C 1.1094055816 -3.0758030484 -2.4756654478 C 2.1027473702 -2.7714156769 -1.6510503632 C 2.6364511405 -2.0187380477 -0.8376968415 C 2.9718362371 -1.1598416964 0.0963263911 C 3.1311868230 -0.3416579187 1.0196754244 C 2.9689922310 0.6664835886 1.8770770079 C 2.4159910895 1.5210082140 2.5219883891 18 # ORCA AIMD Position Step 684, t=684.00 fs, E_Pot=-685.23365051 Hartree, Unit is Angstrom C 1.4240068767 2.3866781160 2.8365935859 C 0.2728414662 2.7949517454 2.7262860925 C -0.9988557133 2.7574331611 2.2544426325 C -1.9786246594 2.5500177649 1.5598902486 C -2.7886524815 1.8326612065 0.7793356582 C -3.1812478001 1.1447642400 -0.1405820454 C -3.2398373681 0.1977703542 -1.0723910456 C -2.9971492772 -0.7081485455 -1.8820013099 C -2.3390807384 -1.7341249070 -2.4597380859 C -1.3666297819 -2.3789284406 -2.7365976533 C -0.0925903899 -2.8670833733 -2.8003057318 C 1.1055029477 -3.0753451537 -2.4844352098 C 2.1049161458 -2.7692184952 -1.6520198794 C 2.6390225466 -2.0208894271 -0.8434658168 C 2.9660522030 -1.1547541634 0.0953788571 C 3.1280673532 -0.3482344055 1.0235070027 C 2.9684833273 0.6558973435 1.8836965318 C 2.4118350716 1.5156866769 2.5271275976 18 # ORCA AIMD Position Step 685, t=685.00 fs, E_Pot=-685.23565111 Hartree, Unit is Angstrom C 1.4271414201 2.3843879503 2.8418823198 C 0.2727530646 2.7973680240 2.7285151630 C -0.9925455283 2.7606502322 2.2533693501 C -1.9756406324 2.5523248022 1.5637301870 C -2.7883653232 1.8316659507 0.7774002518 C -3.1872879924 1.1408126668 -0.1426309029 C -3.2347853945 0.1971155956 -1.0657771146 C -2.9918323083 -0.7021635090 -1.8828103433 C -2.3403181814 -1.7285995851 -2.4671998626 C -1.3635037365 -2.3777610333 -2.7423900669 C -0.0972001838 -2.8663308838 -2.7983558814 C 1.0985351339 -3.0744493995 -2.4939659517 C 2.1075368781 -2.7663830902 -1.6527292893 C 2.6414726072 -2.0240161453 -0.8499304922 C 2.9609848809 -1.1482624976 0.0964090682 C 3.1249134954 -0.3560772772 1.0256576574 C 2.9680670118 0.6449904972 1.8904151204 C 2.4073599177 1.5112775887 2.5325990774 18 # ORCA AIMD Position Step 686, t=686.00 fs, E_Pot=-685.23708578 Hartree, Unit is Angstrom C 1.4293533485 2.3821580895 2.8470950981 C 0.2732105333 2.7993709007 2.7307274235 C -0.9859152918 2.7643757647 2.2524173938 C -1.9725860850 2.5543194580 1.5680556927 C -2.7881841229 1.8310331054 0.7750944973 C -3.1933013496 1.1373537415 -0.1440011269 C -3.2296514935 0.1946165911 -1.0610054414 C -2.9869827734 -0.6952350516 -1.8824546729 C -2.3422272555 -1.7221191769 -2.4743397686 C -1.3588707421 -2.3776099451 -2.7488391696 C -0.1003336767 -2.8660231548 -2.7958288648 C 1.0891480703 -3.0730792513 -2.5038527973 C 2.1100467628 -2.7633041598 -1.6537813751 C 2.6440556091 -2.0275725505 -0.8565154238 C 2.9565314702 -1.1410035856 0.0987871906 C 3.1217746077 -0.3648181022 1.0264807090 C 2.9675225172 0.6341599874 1.8974851330 C 2.4029032482 1.5073589824 2.5381217389 18 # ORCA AIMD Position Step 687, t=687.00 fs, E_Pot=-685.23712295 Hartree, Unit is Angstrom C 1.4303276552 2.3801574958 2.8522256581 C 0.2745835988 2.8008894190 2.7330008845 C -0.9791637553 2.7685786478 2.2515264329 C -1.9696297243 2.5558616467 1.5726630199 C -2.7880261960 1.8307814271 0.7724542348 C -3.1991504202 1.1347213086 -0.1443181915 C -3.2245276382 0.1903279403 -1.0581058984 C -2.9825504574 -0.6876259019 -1.8811323929 C -2.3442170462 -1.7150770751 -2.4812916106 C -1.3536342510 -2.3779640629 -2.7557485787 C -0.1022095795 -2.8661662505 -2.7929057318 C 1.0782531365 -3.0712431402 -2.5136345890 C 2.1118839781 -2.7603778033 -1.6557778586 C 2.6470297720 -2.0309909385 -0.8626320189 C 2.9525465649 -1.1337787800 0.1016736066 C 3.1187220776 -0.3739059572 1.0265563877 C 2.9666294452 0.6237725634 1.9051391095 C 2.3988166969 1.5034724043 2.5434057952 18 # ORCA AIMD Position Step 688, t=688.00 fs, E_Pot=-685.23574471 Hartree, Unit is Angstrom C 1.4299101216 2.3784897292 2.8572813011 C 0.2771068813 2.8019022383 2.7354044072 C -0.9725189933 2.7732225849 2.2506093557 C -1.9668742265 2.5568485462 1.5774022736 C -2.7878069904 1.8309438754 0.7695423740 C -3.2047398742 1.1330950567 -0.1433699292 C -3.2195422455 0.1845888399 -1.0568275408 C -2.9784225983 -0.6797668767 -1.8792052600 C -2.3456305862 -1.7079140496 -2.4882239802 C -1.3487737795 -2.3782515431 -2.7629076112 C -0.1032698923 -2.8667315980 -2.7898156775 C 1.0669347952 -3.0689965536 -2.5228457776 C 2.1125846033 -2.7579152643 -1.6592082195 C 2.6505913729 -2.0338010061 -0.8678078596 C 2.9488701721 -1.1274335370 0.1041458223 C 3.1158393267 -0.3826910179 1.0266107358 C 2.9652049839 0.6140978104 1.9135475850 C 2.3953910710 1.4992172939 2.5482148827 18 # ORCA AIMD Position Step 689, t=689.00 fs, E_Pot=-685.23370040 Hartree, Unit is Angstrom C 1.4281493814 2.3771616733 2.8622777617 C 0.2808365009 2.8024444817 2.7379845585 C -0.9662117539 2.7782687603 2.2495651273 C -1.9643564866 2.5572145524 1.5821794703 C -2.7874390397 1.8315766071 0.7664549607 C -3.2100184330 1.1324880470 -0.1411182965 C -3.2148541926 0.1779869023 -1.0566656399 C -2.9744315115 -0.6722258579 -1.8771762760 C -2.3458787940 -1.7010215400 -2.4952971911 C -1.3451738316 -2.3779447770 -2.7701315434 C -0.1041402372 -2.8676573073 -2.7868124670 C 1.0563460180 -3.0664337818 -2.5310587061 C 2.1118571934 -2.7560686582 -1.6643570439 C 2.6548165482 -2.0357293934 -0.8717928454 C 2.9453585046 -1.1227205914 0.1053559672 C 3.1132070517 -0.3905418884 1.0273830460 C 2.9631295243 0.6052726807 1.9227924412 C 2.3928043870 1.4943241736 2.5524097946 18 # ORCA AIMD Position Step 690, t=690.00 fs, E_Pot=-685.23206569 Hartree, Unit is Angstrom C 1.4253119913 2.3760681196 2.8672345658 C 0.2856259718 2.8026096509 2.7407546178 C -0.9604453237 2.7836789376 2.2482975562 C -1.9620621755 2.5569264522 1.5869440837 C -2.7868295757 1.8327631692 0.7633260036 C -3.2149742426 1.1327667818 -0.1376809516 C -3.2106438208 0.1712752568 -1.0569392542 C -2.9703743861 -0.6656508565 -1.8756383804 C -2.3445341130 -1.6946753287 -2.5026297445 C -1.3434978383 -2.3766421097 -2.7772856149 C -0.1055376080 -2.8688586957 -2.7841458911 C 1.0475764442 -3.0636675827 -2.5379186629 C 2.1096236511 -2.7547954309 -1.6712544941 C 2.6596285328 -2.0367499136 -0.8746133589 C 2.9419161554 -1.1201685976 0.1046960664 C 3.1108829766 -0.3969749322 1.0294650307 C 2.9603593128 0.5972922110 1.9328569871 C 2.3910938945 1.4886999833 2.5559690808 18 # ORCA AIMD Position Step 691, t=691.00 fs, E_Pot=-685.23166962 Hartree, Unit is Angstrom C 1.4218682303 2.3749963073 2.8721688378 C 0.2911251853 2.8025460331 2.7436872519 C -0.9553722129 2.7894145152 2.2467341521 C -1.9599501092 2.5559750588 1.5916673828 C -2.7858812723 1.8346120280 0.7603261863 C -3.2196227903 1.1336945956 -0.1332892199 C -3.2070937470 0.1652439206 -1.0569182123 C -2.9660485126 -0.6606765021 -1.8751850820 C -2.3413896971 -1.6890000981 -2.5102737650 C -1.3441123784 -2.3741208466 -2.7842959755 C -0.1081208469 -2.8702500046 -2.7820274248 C 1.0414945573 -3.0608038055 -2.5431761962 C 2.1060197182 -2.7538680825 -1.6796742448 C 2.6647991098 -2.0370779051 -0.8765645006 C 2.9385243445 -1.1199798163 0.1019383509 C 3.1088821075 -0.4017629103 1.0331503159 C 2.9569314167 0.5900213843 1.9436218478 C 2.3901544781 1.4824459783 2.5589910766 18 # ORCA AIMD Position Step 692, t=692.00 fs, E_Pot=-685.23263893 Hartree, Unit is Angstrom C 1.4184411492 2.3736533499 2.8770905263 C 0.2968119328 2.8024449150 2.7467135717 C -0.9510786180 2.7954318717 2.2448417055 C -1.9579768272 2.5543699219 1.5963203702 C -2.7845000644 1.8372418390 0.7576512349 C -3.2239909647 1.1349848682 -0.1282383951 C -3.2043566326 0.1605588700 -1.0559846555 C -2.9613004555 -0.6577917739 -1.8762820616 C -2.3364948481 -1.6839561622 -2.5181983607 C -1.3470456508 -2.3703719993 -2.7911512770 C -0.1123177862 -2.8717689738 -2.7805989557 C 1.0385803542 -3.0579187485 -2.5467186804 C 2.1013645686 -2.7529276309 -1.6891762861 C 2.6699847444 -2.0371110143 -0.8781437392 C 2.9352517853 -1.1219892716 0.0973021210 C 3.1071683647 -0.4049843568 1.0383505566 C 2.9529628745 0.5832196850 1.9548666287 C 2.3897585658 1.4758468635 2.5616784919 18 # ORCA AIMD Position Step 693, t=693.00 fs, E_Pot=-685.23432792 Hartree, Unit is Angstrom C 1.4157088357 2.3717168730 2.8820014532 C 0.3020722557 2.8025154123 2.7497338262 C -0.9475747253 2.8016827485 2.2426341487 C -1.9561142356 2.5521368837 1.6008618245 C -2.7826085907 1.8407563196 0.7554940352 C -3.2281046728 1.1363554625 -0.1228316937 C -3.2025139212 0.1576050385 -1.0537896312 C -2.9560749711 -0.6571999323 -1.8791309972 C -2.3301657857 -1.6793382762 -2.5262898506 C -1.3519762509 -2.3656138409 -2.7979074472 C -0.1181891346 -2.8733962933 -2.7799084490 C 1.0387975171 -3.0550443410 -2.5485964960 C 2.0961034650 -2.7515614265 -1.6991870740 C 2.6747919322 -2.0373344234 -0.8799460818 C 2.9322398376 -1.1257109801 0.0914045127 C 3.1056595677 -0.4069956478 1.0446215426 C 2.9486371176 0.5765707202 1.9662921109 C 2.3895964375 1.4693238613 2.5643088926 18 # ORCA AIMD Position Step 694, t=694.00 fs, E_Pot=-685.23572571 Hartree, Unit is Angstrom C 1.4142663811 2.3689018860 2.8868984550 C 0.3063281786 2.8029456178 2.7526394368 C -0.9447946554 2.8081216293 2.2401694235 C -1.9543561336 2.5493151072 1.6052392115 C -2.7801628145 1.8452178934 0.7540062746 C -3.2319784526 1.1375773467 -0.1173239676 C -3.2015450691 0.1563941562 -1.0503434898 C -2.9504409043 -0.6587355059 -1.8835897432 C -2.3229561375 -1.6747898933 -2.5343713592 C -1.3582679963 -2.3602756728 -2.8046884478 C -0.1254046111 -2.8751579031 -2.7799083615 C 1.0415815170 -3.0521680007 -2.5490247919 C 2.0907326237 -2.7493839773 -1.7091071821 C 2.6788583625 -2.0382109722 -0.8825404326 C 2.9296646617 -1.1304691346 0.0851013398 C 3.1042455917 -0.4083316981 1.0512903750 C 2.9441709631 0.5697228140 1.9775691705 C 2.3893343059 1.4633491547 2.5671908736 18 # ORCA AIMD Position Step 695, t=695.00 fs, E_Pot=-685.23612108 Hartree, Unit is Angstrom C 1.4144860011 2.3650258535 2.8917738124 C 0.3091738537 2.8038602535 2.7553392350 C -0.9426115071 2.8147126304 2.2375377141 C -1.9527163932 2.5459550128 1.6093963556 C -2.7771640193 1.8506260339 0.7532663293 C -3.2356074120 1.1385072675 -0.1118829180 C -3.2013305640 0.1565904302 -1.0459927156 C -2.9445847176 -0.6618886432 -1.8891923692 C -2.3155813913 -1.6698476021 -2.5422351630 C -1.3650588083 -2.3549440145 -2.8116809731 C -0.1333396433 -2.8771132312 -2.7804784994 C 1.0459682919 -3.0492488189 -2.5483469135 C 2.0857224983 -2.7460978484 -1.7184081862 C 2.6819215547 -2.0400821052 -0.8863568892 C 2.9276949454 -1.1355637222 0.0792816893 C 3.1028107379 -0.4095786148 1.0576240812 C 2.9397700985 0.5623452163 1.9883978038 C 2.3886843026 1.4583415691 2.5706073476 18 # ORCA AIMD Position Step 696, t=696.00 fs, E_Pot=-685.23552152 Hartree, Unit is Angstrom C 1.4164208780 2.3600571216 2.8966141765 C 0.3104742512 2.8052894274 2.7577790268 C -0.9408673078 2.8214300778 2.2348447812 C -1.9512196857 2.5421172005 1.6132834223 C -2.7736671723 1.8569057989 0.7532611052 C -3.2389592663 1.1390987704 -0.1065736416 C -3.2016820878 0.1576298683 -1.0413040943 C -2.9387767329 -0.6659191124 -1.8952588267 C -2.3087998543 -1.6640189268 -2.5496794067 C -1.3714067514 -2.3502699883 -2.8191068082 C -0.1412326652 -2.8793354001 -2.7814620648 C 1.0508032053 -3.0462425342 -2.5469780867 C 2.0814598406 -2.7415280885 -1.7266971076 C 2.6838587909 -2.0431017649 -0.8916093436 C 2.9264587858 -1.1404123007 0.0746931308 C 3.1012527820 -0.4112628787 1.0629712334 C 2.9355833490 0.5541928521 1.9985576463 C 2.3874707903 1.4545688920 2.5747582339 18 # ORCA AIMD Position Step 697, t=697.00 fs, E_Pot=-685.23453470 Hartree, Unit is Angstrom C 1.4197879827 2.3541319326 2.9013979405 C 0.3103790595 2.8071575128 2.7599474971 C -0.9393907829 2.8282573668 2.2322010368 C -1.9498888704 2.5378734060 1.6168657458 C -2.7697806532 1.8639076771 0.7538855867 C -3.2419724707 1.1393794090 -0.1013793268 C -3.2023886859 0.1588907246 -1.0369011643 C -2.9333297875 -0.6699994399 -1.9010335486 C -2.3032564108 -1.6568955423 -2.5565564689 C -1.3764584181 -2.3468568421 -2.8271777265 C -0.1483444860 -2.8818860488 -2.7827021102 C 1.0549510121 -3.0431216146 -2.5453374651 C 2.0782019290 -2.7356365049 -1.7337604285 C 2.6847018030 -2.0472016632 -0.8982515012 C 2.9260273859 -1.1446434293 0.0718237224 C 3.0994936738 -0.4137773051 1.0668576187 C 2.9316744591 0.5451556787 2.0079348678 C 2.3856690858 1.4520835037 2.5797222377 18 # ORCA AIMD Position Step 698, t=698.00 fs, E_Pot=-685.23383323 Hartree, Unit is Angstrom C 1.4240202020 2.3475396511 2.9060991061 C 0.3092764693 2.8093003942 2.7618728290 C -0.9380262542 2.8351790420 2.2297071332 C -1.9487278257 2.5333118189 1.6201342006 C -2.7656614181 1.8714156599 0.7549559381 C -3.2445594906 1.1394240128 -0.0962320602 C -3.2032549964 0.1598307556 -1.0333286630 C -2.9285590936 -0.6733417516 -1.9058069437 C -2.2993255420 -1.6482738474 -2.5628160494 C -1.3796340129 -2.3451270715 -2.8360429822 C -0.1540595332 -2.8848056877 -2.7840660188 C 1.0574569695 -3.0398845502 -2.5437937139 C 2.0760468185 -2.7285244314 -1.7395824096 C 2.6846301888 -2.0520943451 -0.9059750948 C 2.9264135171 -1.1481231590 0.0708663896 C 3.0974818303 -0.4173487409 1.0690225620 C 2.9280121603 0.5352812429 2.0165250116 C 2.3834213504 1.4506968669 2.5854392705 18 # ORCA AIMD Position Step 699, t=699.00 fs, E_Pot=-685.23365613 Hartree, Unit is Angstrom C 1.4283722483 2.3406822589 2.9106928450 C 0.3076938595 2.8114985176 2.7636111024 C -0.9366534200 2.8421726619 2.2274441307 C -1.9477048354 2.5285422419 1.6231130362 C -2.7615042354 1.8791624509 0.7562321565 C -3.2466161452 1.1393197309 -0.0910526568 C -3.2041296781 0.1600814087 -1.0309618270 C -2.9247495421 -0.6752853975 -1.9089963160 C -2.2970071578 -1.6382443119 -2.5685345255 C -1.3807525518 -2.3452242727 -2.8457448063 C -0.1579467962 -2.8881069953 -2.7854633394 C 1.0576541428 -3.0365546279 -2.5426192179 C 2.0749160142 -2.7204293664 -1.7443527718 C 2.6839534733 -2.0573047777 -0.9142397836 C 2.9275789249 -1.1509377160 0.0717341846 C 3.0951900141 -0.4220319692 1.0694240589 C 2.9244866774 0.5247633295 2.0244095051 C 2.3810163687 1.4500040688 2.5917234677 18 # ORCA AIMD Position Step 700, t=700.00 fs, E_Pot=-685.23379013 Hartree, Unit is Angstrom C 1.4320479055 2.3340133908 2.9151628397 C 0.3061884129 2.8135193277 2.7652276034 C -0.9351990310 2.8492029799 2.2254678512 C -1.9467430329 2.5236986655 1.6258662982 C -2.7575284831 1.8868501272 0.7574416958 C -3.2480327585 1.1391377657 -0.0857822823 C -3.2049196944 0.1594944936 -1.0299548117 C -2.9221254258 -0.6753584587 -1.9102023064 C -2.2959233668 -1.6272011981 -2.5739129790 C -1.3800552556 -2.3469807878 -2.8562035422 C -0.1597923415 -2.8917748011 -2.7868519223 C 1.0552231237 -3.0331711301 -2.5419645129 C 2.0745585521 -2.7117050488 -1.7484467995 C 2.6830754393 -2.0622335365 -0.9223417120 C 2.9294469772 -1.1533487864 0.0741071343 C 3.0926134392 -0.4277185815 1.0682283606 C 2.9209409450 0.5138931714 2.0317162081 C 2.3788385812 1.4494535011 2.5983020238 18 # ORCA AIMD Position Step 701, t=701.00 fs, E_Pot=-685.23389348 Hartree, Unit is Angstrom C 1.4343278362 2.3279659958 2.9195037713 C 0.3052478051 2.8151584749 2.7667839769 C -0.9336452220 2.8562195121 2.2238021093 C -1.9457100325 2.5189393304 1.6285023299 C -2.7539585691 1.8941768810 0.7583075306 C -3.2487131528 1.1389198894 -0.0803989923 C -3.2055980455 0.1581505267 -1.0302275283 C -2.9208177946 -0.6733286756 -1.9092554311 C -2.2954020914 -1.6157694248 -2.5792376583 C -1.3781288110 -2.3499592015 -2.8672336470 C -0.1596440673 -2.8957648351 -2.7882474289 C 1.0502208953 -3.0297825151 -2.5418506148 C 2.0746011601 -2.7027684759 -1.7523578799 C 2.6824353793 -2.0662557849 -0.9295279576 C 2.9319136571 -1.1557396968 0.0774935755 C 3.0897712131 -0.4341530280 1.0657897300 C 2.9171997977 0.5030017032 2.0385870703 C 2.3773010993 1.4484361242 2.6048660446 18 # ORCA AIMD Position Step 702, t=702.00 fs, E_Pot=-685.23390398 Hartree, Unit is Angstrom C 1.4346766848 2.3228839120 2.9237175467 C 0.3052296776 2.8162636323 2.7683299014 C -0.9320277169 2.8631625421 2.2224399026 C -1.9444331145 2.5144323870 1.6311585406 C -2.7510028738 1.9008657447 0.7585749444 C -3.2485797129 1.1386708808 -0.0749197594 C -3.2062041113 0.1563372106 -1.0314864000 C -2.9208412839 -0.6692249232 -1.9062262308 C -2.2946633637 -1.6046493791 -2.5848177260 C -1.3757398814 -2.3535731476 -2.8785881659 C -0.1578028730 -2.9000081421 -2.7897280545 C 1.0430499919 -3.0264405042 -2.5421769895 C 2.0746293969 -2.6940257039 -1.7566031280 C 2.6824336004 -2.0688231289 -0.9351210699 C 2.9348657108 -1.1585498995 0.0813108003 C 3.0866997650 -0.4409769741 1.0626022461 C 2.9131084911 0.4923924105 2.0451399232 C 2.3767597103 1.4463967738 2.6111331348 18 # ORCA AIMD Position Step 703, t=703.00 fs, E_Pot=-685.23398456 Hartree, Unit is Angstrom C 1.4328194994 2.3189637988 2.9278048149 C 0.3063224004 2.8167516988 2.7698954320 C -0.9304212949 2.8699672025 2.2213524080 C -1.9427219593 2.5103440227 1.6339818336 C -2.7488310030 1.9066904881 0.7580436491 C -3.2475858515 1.1383650022 -0.0693995887 C -3.2068370176 0.1545081099 -1.0332621292 C -2.9220790389 -0.6633507852 -1.9014357303 C -2.2929835750 -1.5944728579 -2.5909113696 C -1.3736647345 -2.3572057153 -2.8900043395 C -0.1548301180 -2.9044116277 -2.7914323222 C 1.0344104628 -3.0231993690 -2.5427494935 C 2.0742948855 -2.6857878454 -1.7615941624 C 2.6833494651 -2.0695650815 -0.9386529920 C 2.9381974773 -1.1622076289 0.0849707822 C 3.0834454284 -0.4477810788 1.0592354009 C 2.9085540179 0.4822981634 2.0514469278 C 2.3774458917 1.4429240103 2.6168919803 18 # ORCA AIMD Position Step 704, t=704.00 fs, E_Pot=-685.23427842 Hartree, Unit is Angstrom C 1.4287893968 2.3162177515 2.9317583365 C 0.3085215856 2.8166192959 2.7714842133 C -0.9289140237 2.8765695063 2.2205036582 C -1.9404060880 2.5068188110 1.6370965745 C -2.7475491098 1.9115018714 0.7565990757 C -3.2457232762 1.1379502775 -0.0639261985 C -3.2076425644 0.1532295141 -1.0349608164 C -2.9242838637 -0.6562649160 -1.8954380337 C -2.2898254074 -1.5856924412 -2.5976690670 C -1.3725514739 -2.3603145565 -2.9012385151 C -0.1515151532 -2.9088603094 -2.7935531852 C 1.0252163425 -3.0201160215 -2.5433136772 C 2.0734096019 -2.6782012821 -1.7675265178 C 2.6852727594 -2.0683638303 -0.9399658740 C 2.9418253424 -1.1670577876 0.0879738541 C 3.0800587671 -0.4541686075 1.0562501755 C 2.9034819414 0.4728517470 2.0575163324 C 2.3794175537 1.4378170613 2.6220336247 18 # ORCA AIMD Position Step 705, t=705.00 fs, E_Pot=-685.23473039 Hartree, Unit is Angstrom C 1.4229397738 2.3144613220 2.9355627167 C 0.3116166258 2.8159486419 2.7730667757 C -0.9275737132 2.8829130058 2.2198704441 C -1.9373785097 2.5039579492 1.6405659068 C -2.7471767643 1.9152538084 0.7542477393 C -3.2430271193 1.1373481724 -0.0586221032 C -3.2087938257 0.1531095644 -1.0359359037 C -2.9271051467 -0.6487145429 -1.8889612867 C -2.2849112382 -1.5785188775 -2.6051062237 C -1.3728270350 -2.3625067937 -2.9120931948 C -0.1487922070 -2.9132269951 -2.7963167699 C 1.0164773985 -3.0172461796 -2.5435945257 C 2.0719950946 -2.6712204517 -1.7743227519 C 2.6880771215 -2.0653757193 -0.9392518075 C 2.9456999711 -1.1732976699 0.0899934404 C 3.0765845571 -0.4598220703 1.0541136866 C 2.8979041956 0.4640697483 2.0632855773 C 2.3825420982 1.4311169253 2.6265663611 18 # ORCA AIMD Position Step 706, t=706.00 fs, E_Pot=-685.23517411 Hartree, Unit is Angstrom C 1.4159074753 2.3133360229 2.9392000672 C 0.3152117170 2.8149033411 2.7745826451 C -0.9264271274 2.8889564036 2.2194527559 C -1.9336305382 2.5018019369 1.6443672353 C -2.7476317229 1.9180164095 0.7511322818 C -3.2395787298 1.1364652690 -0.0536302997 C -3.2104572753 0.1546881375 -1.0356002775 C -2.9301390938 -0.6415122737 -1.8827947415 C -2.2782438411 -1.5729097264 -2.6131004008 C -1.3746639998 -2.3635761186 -2.9224337395 C -0.1475868420 -2.9173902909 -2.7999498504 C 1.0091310584 -3.0146369338 -2.5433471633 C 2.0702751376 -2.6646309796 -1.7816507286 C 2.6914483560 -2.0610003513 -0.9370213508 C 2.9498119342 -1.1809266163 0.0909484622 C 3.0730548123 -0.4645630255 1.0531170311 C 2.8918956562 0.4558586332 2.0686309985 C 2.3865161513 1.4230923463 2.6306101286 18 # ORCA AIMD Position Step 707, t=707.00 fs, E_Pot=-685.23549708 Hartree, Unit is Angstrom C 1.4085357085 2.3123581099 2.9426595008 C 0.3187589827 2.8137156178 2.7759422170 C -0.9254341891 2.8946808650 2.2192873176 C -1.9292714075 2.5003248260 1.6483796814 C -2.7487326659 1.9199749386 0.7475313522 C -3.2355007015 1.1351936927 -0.0491113317 C -3.2127538913 0.1583264304 -1.0335437450 C -2.9329967784 -0.6353821757 -1.8776398936 C -2.2700960302 -1.5685874586 -2.6214153718 C -1.3779718817 -2.3635221965 -2.9322040653 C -0.1486271334 -2.9212552047 -2.8046343061 C 1.0038600425 -3.0123154327 -2.5424018593 C 2.0686053082 -2.6581171690 -1.7890142382 C 2.6949591611 -2.0557931219 -0.9339952086 C 2.9541914748 -1.1897349207 0.0910218252 C 3.0694859431 -0.4683780684 1.0533424606 C 2.8855863898 0.4480201642 2.0733763474 C 2.3909113713 1.4141936969 2.6343775783 18 # ORCA AIMD Position Step 708, t=708.00 fs, E_Pot=-685.23564116 Hartree, Unit is Angstrom C 1.4017473160 2.3109940284 2.9459409285 C 0.3216455930 2.8126520991 2.7770420958 C -0.9244940142 2.9000905335 2.2194424054 C -1.9245160184 2.4994415847 1.6523978199 C -2.7502198836 1.9214060844 0.7438284606 C -3.2309453800 1.1334351966 -0.0452149192 C -3.2157232914 0.1640928798 -1.0296553024 C -2.9353711938 -0.6308118511 -1.8739651752 C -2.2609615790 -1.5650869010 -2.6297347065 C -1.3824331894 -2.3625366871 -2.9414269721 C -0.1522552900 -2.9247690365 -2.8104620764 C 1.0009226163 -3.0102810781 -2.5407061364 C 2.0673866881 -2.6513432994 -1.7958687322 C 2.6981573755 -2.0503638283 -0.9309729827 C 2.9588995313 -1.1993311222 0.0906287275 C 3.0658820103 -0.4714140218 1.0546706746 C 2.8791398510 0.4402923739 2.0773215732 C 2.3952419201 1.4049738048 2.6381365297 18 # ORCA AIMD Position Step 709, t=709.00 fs, E_Pot=-685.23549658 Hartree, Unit is Angstrom C 1.3963871403 2.3087497461 2.9490499432 C 0.3233290511 2.8119600707 2.7777938922 C -0.9234739459 2.9052113433 2.2200003491 C -1.9196594281 2.4990241546 1.6561599479 C -2.7517876859 1.9226371847 0.7404615406 C -3.2260783839 1.1311316621 -0.0420449230 C -3.2192977667 0.1716945607 -1.0241989417 C -2.9370811853 -0.6279609365 -1.8719100188 C -2.2514981514 -1.5618058896 -2.6376936839 C -1.3875689824 -2.3609671230 -2.9502013926 C -0.1583232273 -2.9279321491 -2.8174045388 C 1.0000886374 -3.0085044977 -2.5383436502 C 2.0669700078 -2.6440288806 -1.8017385187 C 2.7006552370 -2.0452735320 -0.9286928787 C 2.9640124269 -1.2092095222 0.0903347541 C 3.0622429416 -0.4739416276 1.0568261632 C 2.8727209373 0.4324074323 2.0802835435 C 2.3990373609 1.3959935272 2.6421613272 18 # ORCA AIMD Position Step 710, t=710.00 fs, E_Pot=-685.23502437 Hartree, Unit is Angstrom C 1.3930604335 2.3052594339 2.9519863897 C 0.3234763882 2.8118056650 2.7781471107 C -0.9222423192 2.9100803072 2.2210428950 C -1.9150250934 2.4989304319 1.6593884906 C -2.7531340319 1.9239921906 0.7378596781 C -3.2210532548 1.1282912634 -0.0396295829 C -3.2233108296 0.1805053634 -1.0177858383 C -2.9380783243 -0.6266589796 -1.8712889212 C -2.2424409729 -1.5580804196 -2.6449211831 C -1.3928168596 -2.3592578623 -2.9586798063 C -0.1662338312 -2.9307886558 -2.8253160851 C 1.0007030049 -3.0069315454 -2.5355151879 C 2.0675852541 -2.6360052000 -1.8063076753 C 2.7021941856 -2.0409430555 -0.9277070551 C 2.9696007171 -1.2188482985 0.0907327159 C 3.0585714300 -0.4762965792 1.0594528167 C 2.8664653824 0.4241561111 2.0821370828 C 2.4019054300 1.3877253551 2.6466824782 18 # ORCA AIMD Position Step 711, t=711.00 fs, E_Pot=-685.23432059 Hartree, Unit is Angstrom C 1.3920193217 2.3003466210 2.9547293430 C 0.3220665743 2.8122275544 2.7781139677 C -0.9207187487 2.9147302912 2.2226196548 C -1.9109056324 2.4990307939 1.6618363982 C -2.7540028014 1.9257342572 0.7363744728 C -3.2159840931 1.1250250001 -0.0378826679 C -3.2275386014 0.1896833513 -1.0112548614 C -2.9384187917 -0.6265028535 -1.8716917530 C -2.2344752152 -1.5532957833 -2.6510888890 C -1.3976602636 -2.3578459527 -2.9670320726 C -0.1750968001 -2.9334130858 -2.8339672270 C 1.0018819627 -3.0054948498 -2.5324874183 C 2.0693000471 -2.6272289494 -1.8094538929 C 2.7026664347 -2.0376163400 -0.9283292477 C 2.9757124496 -1.2278044912 0.0923236907 C 3.0548819481 -0.4788123417 1.0621997077 C 2.8604446990 0.4154573002 2.0828571604 C 2.4035863991 1.3804680698 2.6518402682 18 # ORCA AIMD Position Step 712, t=712.00 fs, E_Pot=-685.23360095 Hartree, Unit is Angstrom C 1.3931265577 2.2940494819 2.9572334899 C 0.3194297500 2.8131142176 2.7777761385 C -0.9189057891 2.9191805555 2.2247343800 C -1.9075198360 2.4992317954 1.6633187804 C -2.7542129086 1.9280289892 0.7362423297 C -3.2109342047 1.1215444246 -0.0366094325 C -3.2317388310 0.1983071618 -1.0055297489 C -2.9382205976 -0.6269717929 -1.8726024670 C -2.2281418796 -1.5469746064 -2.6559465138 C -1.4017192430 -2.3570727994 -2.9754053635 C -0.1839026472 -2.9358895823 -2.8430860584 C 1.0027007060 -3.0041187329 -2.5295354511 C 2.0719856698 -2.6178078421 -1.8112910499 C 2.7021405796 -2.0353086576 -0.9305624934 C 2.9823602090 -1.2357886817 0.0954200794 C 3.0511993101 -0.4817742624 1.0647754962 C 2.8546582272 0.4063885148 2.0825351889 C 2.4039672046 1.3743045995 2.6576585632 18 # ORCA AIMD Position Step 713, t=713.00 fs, E_Pot=-685.23300732 Hartree, Unit is Angstrom C 1.3959134194 2.2865969020 2.9594324081 C 0.3161823816 2.8142265627 2.7772757685 C -0.9169044539 2.9234277232 2.2273335606 C -1.9049786766 2.4994910332 1.6637406342 C -2.7536734708 1.9309237480 0.7375574595 C -3.2059134852 1.1181379693 -0.0355299492 C -3.2356909135 0.2055320263 -1.0014610960 C -2.9376248203 -0.6275483002 -1.8735200354 C -2.2237383348 -1.5388752164 -2.6593603246 C -1.4048391030 -2.3570935975 -2.9838825730 C -0.1916993307 -2.9382946660 -2.8524017851 C 1.0023752667 -3.0027223965 -2.5268913718 C 2.0753181315 -2.6079909599 -1.8121598488 C 2.7008528074 -2.0338153866 -0.9340997652 C 2.9895139235 -1.2427057783 0.1000924910 C 3.0475591000 -0.4853806128 1.0669920646 C 2.8490343747 0.3971876964 2.0813773435 C 2.4030802965 1.3690989932 2.6640398405 18 # ORCA AIMD Position Step 714, t=714.00 fs, E_Pot=-685.23255795 Hartree, Unit is Angstrom C 1.3997012110 2.2783513510 2.9612542225 C 0.3130962903 2.8152506108 2.7767895440 C -0.9149044249 2.9274409991 2.2303098961 C -1.9032703630 2.4998263865 1.6631081227 C -2.7523859466 1.9343475113 0.7402723558 C -3.2008870580 1.1151211758 -0.0343361102 C -3.2392243663 0.2107164779 -0.9996922217 C -2.9367649277 -0.6278043240 -1.8740456956 C -2.2212677758 -1.5290490162 -2.6613369390 C -1.4071237099 -2.3578276354 -2.9924540345 C -0.1977195620 -2.9406827804 -2.8616798795 C 1.0003708058 -3.0012236889 -2.5247106421 C 2.0788096252 -2.5981437376 -1.8125891398 C 2.6991767166 -2.0327516950 -0.9383712421 C 2.9971033543 -1.2486539601 0.1061636918 C 3.0440046539 -0.4897207369 1.0687900930 C 2.8434505217 0.3882138519 2.0796769501 C 2.4010784809 1.3645350688 2.6707839006 18 # ORCA AIMD Position Step 715, t=715.00 fs, E_Pot=-685.23223851 Hartree, Unit is Angstrom C 1.4037399171 2.2697397166 2.9626385481 C 0.3109459945 2.8158578977 2.7764942637 C -0.9131512422 2.9311643243 2.2335193581 C -1.9022629166 2.5003152746 1.6615280572 C -2.7504355866 1.9381280049 0.7442147291 C -3.1957928765 1.1127737105 -0.0327597913 C -3.2422315017 0.2135071002 -1.0005685493 C -2.9357490133 -0.6274478521 -1.8739289235 C -2.2204535342 -1.5178358046 -2.6620228423 C -1.4088999337 -2.3589702096 -3.0010140826 C -0.2014607786 -2.9430753714 -2.8707450342 C 0.9964434556 -2.9995428236 -2.5230601518 C 2.0818747657 -2.5886968482 -1.8132174450 C 2.6975654760 -2.0316311894 -0.9426473293 C 3.0050291341 -1.2538920936 0.1132484219 C 3.0405820059 -0.4947672003 1.0702453410 C 2.8377612346 0.3798821955 2.0777699615 C 2.3981970511 1.3601830291 2.6776252083 18 # ORCA AIMD Position Step 716, t=716.00 fs, E_Pot=-685.23213699 Hartree, Unit is Angstrom C 1.4073254107 2.2611895591 2.9635498807 C 0.3103793540 2.8157593534 2.7765378083 C -0.9119008501 2.9345229497 2.2368021791 C -1.9017213581 2.5010877717 1.6592004382 C -2.7479780509 1.9420178438 0.7491110174 C -3.1905609364 1.1112874735 -0.0306271771 C -3.2446697652 0.2138756641 -1.0040967198 C -2.9346528664 -0.6263394229 -1.8730821787 C -2.2208043472 -1.5058033410 -2.6616819391 C -1.4106288941 -2.3600619384 -3.0093786444 C -0.2027323500 -2.9454503641 -2.8794961221 C 0.9906353250 -2.9976104468 -2.5219239899 C 2.0839330161 -2.5800684642 -1.8146703760 C 2.6964645518 -2.0299737225 -0.9461918844 C 3.0131787208 -1.2587788096 0.1208275093 C 3.0373352218 -0.5003874862 1.0715550250 C 2.8318282001 0.3725903602 2.0759822690 C 2.3947109376 1.3555758706 2.6842783967 18 # ORCA AIMD Position Step 717, t=717.00 fs, E_Pot=-685.23238390 Hartree, Unit is Angstrom C 1.4098864093 2.2530778362 2.9639843146 C 0.3118212276 2.8147430953 2.7770123337 C -0.9113620032 2.9374338609 2.2400146098 C -1.9013403117 2.5023118108 1.6563946741 C -2.7452219069 1.9457250584 0.7546205880 C -3.1851320322 1.1107335453 -0.0278968589 C -3.2465581789 0.2121136352 -1.0099460457 C -2.9335129432 -0.6244918489 -1.8715773806 C -2.2217230517 -1.4936456493 -2.6606516451 C -1.4127837502 -2.3605887921 -3.0173194580 C -0.2016706223 -2.9477427196 -2.8879147142 C 0.9832432080 -2.9953682415 -2.5212114091 C 2.0845210454 -2.5725802490 -1.8174242099 C 2.6962123320 -2.0274174577 -0.9484283866 C 3.0214436416 -1.2637071535 0.1283335145 C 3.0343014121 -0.5063688694 1.0730044825 C 2.8255477666 0.3666540511 2.0745838386 C 2.3908908482 1.3502868819 2.6904823369 18 # ORCA AIMD Position Step 718, t=718.00 fs, E_Pot=-685.23294109 Hartree, Unit is Angstrom C 1.4110413351 2.2456906150 2.9639701406 C 0.3154221112 2.8126976141 2.7779405180 C -0.9116496945 2.9398171036 2.2430547313 C -1.9007829152 2.5041745263 1.6534219129 C -2.7424101853 1.9489420773 0.7603669731 C -3.1794704303 1.1110625694 -0.0246605111 C -3.2479729733 0.2087903949 -1.0174883372 C -2.9323232711 -0.6220627643 -1.8696368694 C -2.2226045785 -1.4820824769 -2.6592963221 C -1.4157444527 -2.3600777137 -3.0246000043 C -0.1987321407 -2.9498464398 -2.8960657781 C 0.9747740056 -2.9927736431 -2.5207718747 C 2.0833958338 -2.5663816774 -1.8216791152 C 2.6969513143 -2.0238116863 -0.9490880883 C 3.0297316461 -1.2690307862 0.1352461434 C 3.0315082975 -0.5124625029 1.0749125713 C 2.8188696143 0.3622617704 2.0737542681 C 2.3869643290 1.3439936223 2.6960353939 18 # ORCA AIMD Position Step 719, t=719.00 fs, E_Pot=-685.23348026 Hartree, Unit is Angstrom C 1.4106349404 2.2391930151 2.9635632889 C 0.3210470787 2.8096226322 2.7792763404 C -0.9127654152 2.9416076182 2.2458726436 C -1.8997261118 2.5068546252 1.6505972782 C -2.7397900946 1.9513811881 0.7659786712 C -3.1735688003 1.1121391908 -0.0211002865 C -3.2490404468 0.2046687293 -1.0258913249 C -2.9310351957 -0.6193384868 -1.8676108193 C -2.2229169769 -1.4717666295 -2.6579640496 C -1.4197365796 -2.3581697524 -3.0310080997 C -0.1946436206 -2.9516226311 -2.9040886176 C 0.9658846401 -2.9898042653 -2.5204172182 C 2.0805919849 -2.5614088962 -1.8272903808 C 2.6985807302 -2.0192624770 -0.9482900062 C 3.0379752658 -1.2749917858 0.1411883602 C 3.0289742061 -0.5184447592 1.0775561380 C 2.8118054540 0.3594478503 2.0735652424 C 2.3830859701 1.3365247855 2.7008242616 18 # ORCA AIMD Position Step 720, t=720.00 fs, E_Pot=-685.23357346 Hartree, Unit is Angstrom C 1.4087577943 2.2336032244 2.9628416218 C 0.3282902212 2.8056321485 2.7809117123 C -0.9145808841 2.9427685909 2.2484844369 C -1.8979139495 2.5104957333 1.6481943346 C -2.7375808693 1.9528101251 0.7711345398 C -3.1674512508 1.1137666991 -0.0174591886 C -3.2499200896 0.2006007466 -1.0342292414 C -2.9295627820 -0.6166904724 -1.8659295071 C -2.2222661362 -1.4632047827 -2.6569469583 C -1.4247981478 -2.3546668595 -3.0363850134 C -0.1903082389 -2.9529176622 -2.9121796690 C 0.9572970079 -2.9864541278 -2.5199417463 C 2.0763987309 -2.5574085628 -1.8338067055 C 2.7007815207 -2.0141017687 -0.9465065564 C 3.0461363982 -1.2816778112 0.1459889532 C 3.0267105868 -0.5241720220 1.0811073510 C 2.8044310597 0.3580835389 2.0739753458 C 2.3793100142 1.3278916112 2.7048442934 18 # ORCA AIMD Position Step 721, t=721.00 fs, E_Pot=-685.23301173 Hartree, Unit is Angstrom C 1.4057444452 2.2287839200 2.9619023161 C 0.3365044455 2.8009519245 2.7826858322 C -0.9168352175 2.9432988226 2.2509800221 C -1.8952094366 2.5151790862 1.6463942876 C -2.7359355681 1.9530883129 0.7756155003 C -3.1611705867 1.1157110654 -0.0140127240 C -3.2507798248 0.1974060610 -1.0416117115 C -2.9277991564 -0.6145059172 -1.8650331341 C -2.2204379296 -1.4567054067 -2.6564488198 C -1.4307712925 -2.3495538322 -3.0406456111 C -0.1866785002 -2.9535789836 -2.9205622910 C 0.9496877279 -2.9827286954 -2.5191545852 C 2.0712800518 -2.5540078112 -1.8405854654 C 2.7030995608 -2.0087986390 -0.9444347509 C 3.0542021294 -1.2890138601 0.1496987356 C 3.0247243297 -0.5296091384 1.0856028180 C 2.7968859187 0.3578739261 2.0748275866 C 2.3755783796 1.3182953741 2.7082068139 18 # ORCA AIMD Position Step 722, t=722.00 fs, E_Pot=-685.23196411 Hartree, Unit is Angstrom C 1.4021403406 2.2244562508 2.9608566317 C 0.3448677886 2.7959021479 2.7844073045 C -0.9191584464 2.9432372535 2.2535156006 C -1.8916331838 2.5209018932 1.6452492071 C -2.7349096156 1.9521923808 0.7793408409 C -3.1548058151 1.1177228863 -0.0110420663 C -3.2517579391 0.1957456515 -1.0473184984 C -2.9256475744 -0.6130992382 -1.8652812723 C -2.2174223309 -1.4523462920 -2.6565629283 C -1.4373193562 -2.3430026991 -3.0437941971 C -0.1845923919 -2.9534717087 -2.9294397803 C 0.9435668851 -2.9786389534 -2.5179170965 C 2.0657671334 -2.5508004422 -1.8469331583 C 2.7050469318 -2.0038543865 -0.9428358978 C 3.0621754985 -1.2967880776 0.1525587854 C 3.0230219283 -0.5348354003 1.0909394478 C 2.7893631638 0.3583838167 2.0758674262 C 2.3717285354 1.3081074795 2.7111307712 18 # ORCA AIMD Position Step 723, t=723.00 fs, E_Pot=-685.23083873 Hartree, Unit is Angstrom C 1.3986164540 2.2202513731 2.9598245785 C 0.3524784434 2.7908616108 2.7858788265 C -0.9211083541 2.9426612420 2.2562968878 C -1.8873662506 2.5275754573 1.6446789333 C -2.7344566493 1.9502159982 0.7823688927 C -3.1484567408 1.1195505246 -0.0088203318 C -3.2529217711 0.1960173882 -1.0509071879 C -2.9230665433 -0.6126119434 -1.8668503929 C -2.2134125290 -1.4499725546 -2.6572710774 C -1.4439537115 -2.3353673598 -3.0459301777 C -0.1846171386 -2.9524902174 -2.9389407787 C 0.9391597157 -2.9741995948 -2.5161896104 C 2.0603701907 -2.5474176713 -1.8522221588 C 2.7061931907 -1.9997091761 -0.9423862271 C 3.0700606427 -1.3047047158 0.1549285373 C 3.0216141287 -0.5400235854 1.0968983475 C 2.7820928234 0.3590848683 2.0767764416 C 2.3675293868 1.2978138946 2.7139115831 18 # ORCA AIMD Position Step 724, t=724.00 fs, E_Pot=-685.23003458 Hartree, Unit is Angstrom C 1.3958502298 2.2157858155 2.9589258873 C 0.3584763170 2.7862139959 2.7869225629 C -0.9222199577 2.9416765557 2.2595532406 C -1.8827301172 2.5350329038 1.6444841571 C -2.7344337564 1.9473591996 0.7848838523 C -3.1422365880 1.1209585736 -0.0075934875 C -3.2542424126 0.1982935036 -1.0522754613 C -2.9200975845 -0.6129548178 -1.8696765866 C -2.2087932254 -1.4492100849 -2.6584451361 C -1.4500616657 -2.3271677285 -3.0472457607 C -0.1869541854 -2.9505633749 -2.9490787905 C 0.9363493943 -2.9694256467 -2.5140568991 C 2.0555062703 -2.5435819763 -1.8559746972 C 2.7062329969 -1.9966729262 -0.9435606797 C 3.0778472705 -1.3124506345 0.1571896433 C 3.0205179035 -0.5453991059 1.1031917290 C 2.7753180244 0.3594228812 2.0772180789 C 2.3627301894 1.2879356766 2.7168727568 18 # ORCA AIMD Position Step 725, t=725.00 fs, E_Pot=-685.22979939 Hartree, Unit is Angstrom C 1.3943727959 2.2107585777 2.9582673341 C 0.3621908042 2.7822773362 2.7874104687 C -0.9220720512 2.9403996055 2.2634988586 C -1.8781307361 2.5430545858 1.6443905208 C -2.7346305379 1.9438942699 0.7871527294 C -3.1362596358 1.1217538917 -0.0075560933 C -3.2555923551 0.2023236994 -1.0516546300 C -2.9168741439 -0.6138062172 -1.8734543453 C -2.2041006522 -1.4495107652 -2.6598666916 C -1.4549558331 -2.3190488464 -3.0480105410 C -0.1914206457 -2.9476580647 -2.9597342649 C 0.9346966592 -2.9643316906 -2.5117290951 C 2.0514497079 -2.5391383826 -1.8579138015 C 2.7050295625 -1.9948833362 -0.9465570338 C 3.0854969337 -1.3197580924 0.1596547887 C 3.0197556947 -0.5511952539 1.1095100677 C 2.7692607485 0.3589057169 2.0769004033 C 2.3571258579 1.2789263088 2.7202996388 18 # ORCA AIMD Position Step 726, t=726.00 fs, E_Pot=-685.23014755 Hartree, Unit is Angstrom C 1.3944261584 2.2050445542 2.9579272432 C 0.3632802763 2.7792310680 2.7872927457 C -0.9203663350 2.9389382772 2.2682853840 C -1.8739766515 2.5514019666 1.6441122991 C -2.7348085504 1.9401183301 0.7894647546 C -3.1306253657 1.1218141965 -0.0088194071 C -3.2567712376 0.2076058092 -1.0495412364 C -2.9136032829 -0.6146727035 -1.8776944165 C -2.1999485865 -1.4502328896 -2.6612657008 C -1.4579562743 -2.3117035545 -3.0485378378 C -0.1975067317 -2.9437789618 -2.9706704797 C 0.9335350360 -2.9589331585 -2.5095107265 C 2.0482964804 -2.5340733738 -1.8579947745 C 2.7026375907 -1.9942874427 -0.9512580582 C 3.0929377868 -1.3264502928 0.1625013672 C 3.0193516021 -0.5576145650 1.1155629255 C 2.7640826934 0.3571940242 2.0756421548 C 2.3506208676 1.2710660106 2.7243699611 18 # ORCA AIMD Position Step 727, t=727.00 fs, E_Pot=-685.23087198 Hartree, Unit is Angstrom C 1.3958796922 2.1987492767 2.9579457889 C 0.3618166923 2.7770707480 2.7866125659 C -0.9170043456 2.9373693879 2.2739551281 C -1.8705917973 2.5598585101 1.6434184371 C -2.7347437734 1.9363001855 0.7920704400 C -3.1253997500 1.1211196501 -0.0113811709 C -3.2575501882 0.2134968924 -1.0465835916 C -2.9105258854 -0.6149918847 -1.8818270085 C -2.1969225944 -1.4507581170 -2.6623770426 C -1.4585041412 -2.3057529799 -3.0491328574 C -0.2044871167 -2.9389702795 -2.9815757016 C 0.9321167114 -2.9532412662 -2.5077428160 C 2.0459396571 -2.5285201495 -1.8564182048 C 2.6993060745 -1.9946473203 -0.9572339672 C 3.1000670325 -1.3324657390 0.1657391249 C 3.0193283011 -0.5648006033 1.1211152967 C 2.7598531608 0.3541674251 2.0734220160 C 2.3432737823 1.2643828415 2.7291017780 18 # ORCA AIMD Position Step 728, t=728.00 fs, E_Pot=-685.23156353 Hartree, Unit is Angstrom C 1.3982520652 2.1921996561 2.9583270937 C 0.3582722934 2.7756121619 2.7855037222 C -0.9121400370 2.9357262934 2.2804105115 C -1.8681475729 2.5682606310 1.6421834596 C -2.7342600096 1.9326364918 0.7951323160 C -3.1205999098 1.1197690553 -0.0151071932 C -3.2577196709 0.2193387516 -1.0434584164 C -2.9078693641 -0.6142430733 -1.8853128720 C -2.1954578492 -1.4506254916 -2.6630059843 C -1.4562890480 -2.3016062220 -3.0500286552 C -0.2115495446 -2.9333141564 -2.9921211164 C 0.9297626712 -2.9472599693 -2.5067382494 C 2.0440681745 -2.5227476990 -1.8536186112 C 2.6954555149 -1.9955727616 -0.9637911835 C 3.1067654528 -1.3378599086 0.1692159904 C 3.0197009899 -0.5728194421 1.1260147115 C 2.7565367730 0.3499345034 2.0703874387 C 2.3353034216 1.2586350699 2.7343421285 18 # ORCA AIMD Position Step 729, t=729.00 fs, E_Pot=-685.23181176 Hartree, Unit is Angstrom C 1.4008330057 2.1858700793 2.9590516949 C 0.3534107429 2.7745457094 2.7841688938 C -0.9061797828 2.9340003113 2.2874141917 C -1.8666403083 2.5765101088 1.6404043877 C -2.7332460146 1.9292275672 0.7987026665 C -3.1161895893 1.1179759503 -0.0197372633 C -3.2571271368 0.2245634942 -1.0407637996 C -2.9058057416 -0.6120374301 -1.8877357134 C -2.1957412360 -1.4496415837 -2.6630785298 C -1.4513493952 -2.2993459675 -3.0513353138 C -0.2179139519 -2.9269277330 -3.0020142734 C 0.9259844865 -2.9409797244 -2.5067288199 C 2.0421994855 -2.5171254402 -1.8502118865 C 2.6916224184 -1.9965773833 -0.9700690478 C 3.1129149816 -1.3427867169 0.1726546210 C 3.0204768582 -0.5816574644 1.1302064338 C 2.7540096848 0.3447829126 2.0668196808 C 2.3270489250 1.2533648451 2.7397994569 18 # ORCA AIMD Position Step 730, t=730.00 fs, E_Pot=-685.23149389 Hartree, Unit is Angstrom C 1.4028567246 2.1802719660 2.9600914794 C 0.3481281973 2.7735162533 2.7828473738 C -0.8997341687 2.9321516816 2.2946192964 C -1.8659155123 2.5845695003 1.6381850707 C -2.7316541061 1.9260777543 0.8027274554 C -3.1120862971 1.1160423316 -0.0249177031 C -3.2556949654 0.2287657160 -1.0389393045 C -2.9044257679 -0.6081744251 -1.8888630417 C -2.1976794340 -1.4479136395 -2.6626561641 C -1.4441013933 -2.2986920038 -3.0530203030 C -0.2229191284 -2.9199576337 -3.0110400044 C 0.9205536420 -2.9343776299 -2.5078320834 C 2.0397562566 -2.5120622105 -1.8468953722 C 2.6883739366 -1.9971609232 -0.9751796085 C 3.1184158993 -1.3474641188 0.1757066977 C 3.0216523922 -0.5912262543 1.1337345581 C 2.7520957310 0.3390883441 2.0630662353 C 2.3189012258 1.2480061409 2.7451103080 18 # ORCA AIMD Position Step 731, t=731.00 fs, E_Pot=-685.23091744 Hartree, Unit is Angstrom C 1.4036664867 2.1758431621 2.9614197968 C 0.3432972417 2.7721952712 2.7817813589 C -0.8935294355 2.9301326065 2.3016217383 C -1.8657211850 2.5924406712 1.6357015925 C -2.7294900213 1.9231161486 0.8070664377 C -3.1081781806 1.1143128333 -0.0302473312 C -3.2534246483 0.2317446711 -1.0382221167 C -2.9037264581 -0.6026647347 -1.8886706407 C -2.2009404057 -1.4457978243 -2.6619112720 C -1.4352836859 -2.2990590269 -3.0549259661 C -0.2260790257 -2.9125708363 -3.0190845148 C 0.9135155004 -2.9274237547 -2.5100439808 C 2.0361864107 -2.5079214405 -1.8443053418 C 2.6861976027 -1.9969070645 -0.9783722268 C 3.1231983974 -1.3521312205 0.1780141414 C 3.0232130741 -0.6013791369 1.1367251377 C 2.7506066216 0.3332256435 2.0594710108 C 2.3112243358 1.2420051787 2.7499090734 18 # ORCA AIMD Position Step 732, t=732.00 fs, E_Pot=-685.23057910 Hartree, Unit is Angstrom C 1.4028382099 2.1728595725 2.9630167818 C 0.3396374294 2.7703392920 2.7811840852 C -0.8883067714 2.9279039042 2.3080143823 C -1.8657731628 2.6001389781 1.6331583378 C -2.7267955006 1.9202280755 0.8115264451 C -3.1043439270 1.1131320470 -0.0353210575 C -3.2503904901 0.2335108759 -1.0386354135 C -2.9036073755 -0.5957319150 -1.8873454320 C -2.2050553777 -1.4437779374 -2.6610696169 C -1.4258371281 -2.2996841041 -3.0568216383 C -0.2271153897 -2.9049462470 -3.0261422774 C 0.9051777197 -2.9200895860 -2.5132421142 C 2.0310896776 -2.5049365145 -1.8428686216 C 2.6853891020 -1.9955765730 -0.9791924396 C 3.1272246551 -1.3570011172 0.1792726637 C 3.0251368423 -0.6119338010 1.1393512418 C 2.7493778116 0.3274937559 2.0563181597 C 2.3042896943 1.2349321682 2.7538892298 18 # ORCA AIMD Position Step 733, t=733.00 fs, E_Pot=-685.23073485 Hartree, Unit is Angstrom C 1.4002451095 2.1713853808 2.9648695660 C 0.3376273435 2.7678206354 2.7812157186 C -0.8847259114 2.9254472421 2.3134373677 C -1.8658012048 2.6076762290 1.6307570834 C -2.7236398411 1.9172809659 0.8158837490 C -3.1004702836 1.1128074782 -0.0397680427 C -3.2467291015 0.2342715567 -1.0399968862 C -2.9038835097 -0.5877902605 -1.8852636720 C -2.2095208536 -1.4423493004 -2.6603552015 C -1.4167666534 -2.2997650440 -3.0584570100 C -0.2259862666 -2.8972630673 -3.0323154963 C 0.8960761597 -2.9123591178 -2.5172012789 C 2.0243289301 -2.5031461983 -1.8426886930 C 2.6859652499 -1.9931748867 -0.9775997421 C 3.1304910348 -1.3622144291 0.1792935100 C 3.0273980183 -0.6227017175 1.1417899635 C 2.7482887594 0.3220832004 2.0538030174 C 2.2982367661 1.2265500163 2.7568382986 18 # ORCA AIMD Position Step 734, t=734.00 fs, E_Pot=-685.23117034 Hartree, Unit is Angstrom C 1.3960735784 2.1712576166 2.9669724589 C 0.3374377700 2.7646447355 2.7819610386 C -0.8832705507 2.9227687460 2.3176251363 C -1.8655922637 2.6150458445 1.6286660884 C -2.7201048729 1.9141531400 0.8199162645 C -3.0964669454 1.1135782486 -0.0432873286 C -3.2426246420 0.2344004932 -1.0419458038 C -2.9043055184 -0.5794042737 -1.8829501005 C -2.2138868575 -1.4419239680 -2.6599468698 C -1.4089972437 -2.2985875747 -3.0596092218 C -0.2229193445 -2.8896803487 -3.0378103031 C 0.8869380488 -2.9042362178 -2.5216090762 C 2.0160688734 -2.5023814728 -1.8435186170 C 2.6876455742 -1.9899614925 -0.9739900762 C 3.1330248062 -1.3678090718 0.1780434649 C 3.0299722618 -0.6335146326 1.1441843299 C 2.7472734142 0.3170601022 2.0520186031 C 2.2930609281 1.2168444828 2.7586556506 18 # ORCA AIMD Position Step 735, t=735.00 fs, E_Pot=-685.23139638 Hartree, Unit is Angstrom C 1.3908006363 2.1721016492 2.9693306976 C 0.3388906008 2.7609568280 2.7834162190 C -0.8841743900 2.9198956955 2.3204412621 C -1.8650260354 2.6222165428 1.6269945550 C -2.7162678216 1.9107595749 0.8234361526 C -3.0922753617 1.1155943366 -0.0456722792 C -3.2382842405 0.2343770994 -1.0440034908 C -2.9045938215 -0.5712169299 -1.8810108306 C -2.2178214135 -1.4427668419 -2.6599513962 C -1.4032409969 -2.2956278729 -3.0601195697 C -0.2184115797 -2.8823106539 -3.0429197976 C 0.8786074564 -2.8957442914 -2.5260952436 C 2.0067318128 -2.5023096267 -1.8448344446 C 2.6899098631 -1.9863957669 -0.9691105496 C 3.1348840984 -1.3737074802 0.1756679951 C 3.0328387938 -0.6442481679 1.1466151947 C 2.7463234300 0.3123648701 2.0509536130 C 2.2886261389 1.2060093336 2.7593547529 18 # ORCA AIMD Position Step 736, t=736.00 fs, E_Pot=-685.23112346 Hartree, Unit is Angstrom C 1.3851184296 2.1733863407 2.9719612279 C 0.3414938056 2.7570145987 2.7854925382 C -0.8873916307 2.9168784794 2.3218997431 C -1.8640943129 2.6291293844 1.6257738630 C -2.7121910752 1.9070735440 0.8263177777 C -3.0878710804 1.1189065938 -0.0468224491 C -3.2339051266 0.2346933066 -1.0456741173 C -2.9044804102 -0.5638506818 -1.8800359953 C -2.2211495349 -1.4449675561 -2.6603955461 C -1.3999164597 -2.2906020646 -3.0599064801 C -0.2131670537 -2.8752097792 -3.0479951693 C 0.8719317346 -2.8869220649 -2.5302809270 C 1.9969070096 -2.5025094653 -1.8459614198 C 2.6921040941 -1.9830472410 -0.9639120263 C 3.1361578492 -1.3797282690 0.1724811278 C 3.0359831845 -0.6548393127 1.1490918618 C 2.7454789040 0.3078405266 2.0505119216 C 2.2846965113 1.1943938444 2.7590479740 18 # ORCA AIMD Position Step 737, t=737.00 fs, E_Pot=-685.23055665 Hartree, Unit is Angstrom C 1.3798328879 2.1744998755 2.9748930638 C 0.3445148978 2.7531539994 2.7880317892 C -0.8925985582 2.9137886301 2.3221675601 C -1.8629233657 2.6356928635 1.6249397852 C -2.7079013688 1.9031503684 0.8285294331 C -3.0832690913 1.1234562432 -0.0467594429 C -3.2296379958 0.2357570841 -1.0465452911 C -2.9037552358 -0.5578021292 -1.8804943685 C -2.2238779985 -1.4484284253 -2.6612237433 C -1.3991008746 -2.2834949182 -3.0589782315 C -0.2079799146 -2.8683720491 -3.0533908607 C 0.8676327829 -2.8778160777 -2.5338365868 C 1.9872334880 -2.5025587183 -1.8462162806 C 2.6935661525 -1.9804889097 -0.9593690477 C 3.1369552426 -1.3856234522 0.1689106261 C 3.0393964658 -0.6652786331 1.1515656736 C 2.7448202440 0.3032523948 2.0505316601 C 2.2809820335 1.1824405237 2.7579223936 18 # ORCA AIMD Position Step 738, t=738.00 fs, E_Pot=-685.23027517 Hartree, Unit is Angstrom C 1.3757475687 2.1748318368 2.9781620034 C 0.3471005695 2.7497405817 2.7908377574 C -0.8992284610 2.9107190447 2.3215489693 C -1.8617844064 2.6417789278 1.6243240574 C -2.7033753372 1.8991442778 0.8301536003 C -3.0785305747 1.1290707371 -0.0456352087 C -3.2255583252 0.2378155151 -1.0463691244 C -2.9023040930 -0.5533630327 -1.8826506347 C -2.2262003088 -1.4528673800 -2.6622995178 C -1.4005282801 -2.2745614589 -3.0574415635 C -0.2035924023 -2.8617385377 -3.0593932314 C 0.8661888327 -2.8684789669 -2.5365426487 C 1.9783002062 -2.5020992002 -1.8450203043 C 2.6937383689 -1.9792069403 -0.9563177597 C 3.1373860846 -1.3911331243 0.1654120270 C 3.0430696856 -0.6755745930 1.1539643746 C 2.7444578173 0.2983113737 2.0508050502 C 2.2771843473 1.1706230905 2.7562066305 18 # ORCA AIMD Position Step 739, t=739.00 fs, E_Pot=-685.23079895 Hartree, Unit is Angstrom C 1.3735021039 2.1738814946 2.9817892696 C 0.3484781666 2.7470811717 2.7937206136 C -0.9065581684 2.9077854944 2.3204473017 C -1.8610620884 2.6472285503 1.6236737493 C -2.6985462167 1.8953070316 0.8313827500 C -3.0737603626 1.1354745231 -0.0437168075 C -3.2216538331 0.2408883969 -1.0451366071 C -2.9001301370 -0.5505615534 -1.8864966813 C -2.2284917745 -1.4578347212 -2.6634150820 C -1.4036362275 -2.2642948803 -3.0554950231 C -0.2005123695 -2.8552251215 -3.0661554579 C 0.8677022820 -2.8589713989 -2.5383494998 C 1.9705848305 -2.5008842035 -1.8419742617 C 2.6922438401 -1.9795311963 -0.9553366413 C 3.1375498961 -1.3960344221 0.1623868778 C 3.0469896536 -0.6857358787 1.1562117845 C 2.7445074821 0.2927364469 2.0511273169 C 2.2730422396 1.1593804335 2.7541288331 18 # ORCA AIMD Position Step 740, t=740.00 fs, E_Pot=-685.23214926 Hartree, Unit is Angstrom C 1.3734288505 2.1713510799 2.9857610135 C 0.3481282448 2.7453484209 2.7965353493 C -0.9138033414 2.9051153498 2.3193118906 C -1.8611959486 2.6518726021 1.6226932506 C -2.6933197201 1.8919610164 0.8324950758 C -3.0691013125 1.1423059217 -0.0413706297 C -3.2178310800 0.2447768695 -1.0430715025 C -2.8973566155 -0.5491660209 -1.8917491493 C -2.2312700469 -1.4627549616 -2.6643115895 C -1.4076368872 -2.2533790103 -3.0534200320 C -0.1989127565 -2.8487412640 -3.0736486835 C 0.8718576715 -2.8493658891 -2.5394053742 C 1.9644007052 -2.4988007698 -1.8369099261 C 2.6889506289 -1.9815856305 -0.9566479848 C 3.1375135584 -1.4001913764 0.1600956243 C 3.0511320191 -0.6957401895 1.1582593969 C 2.7450671938 0.2862992181 2.0513279565 C 2.2683745465 1.1490592768 2.7518778144 18 # ORCA AIMD Position Step 741, t=741.00 fs, E_Pot=-685.23378788 Hartree, Unit is Angstrom C 1.3754534601 2.1672077458 2.9900147158 C 0.3459208421 2.7445203716 2.7992125156 C -0.9202512811 2.9028279204 2.3185612039 C -1.8625748897 2.6555732380 1.6211209081 C -2.6876057188 1.8894457301 0.8337995021 C -3.0647155960 1.1491629432 -0.0390143026 C -3.2139399021 0.2491128263 -1.0405797967 C -2.8942063131 -0.5487331434 -1.8979021898 C -2.2351157614 -1.4670115177 -2.6647206310 C -1.4116377143 -2.2425878523 -3.0515457219 C -0.1986070467 -2.8422045690 -3.0816663945 C 0.8779638559 -2.8397453403 -2.5400399426 C 1.9598511374 -2.4958868813 -1.8299214284 C 2.6840043472 -1.9852641826 -0.9600716231 C 3.1373028878 -1.4035823213 0.1586115114 C 3.0554636901 -0.7055306385 1.1600987869 C 2.7461882248 0.2788773599 2.0513151791 C 2.2631098110 1.1398578789 2.7495642534 18 # ORCA AIMD Position Step 742, t=742.00 fs, E_Pot=-685.23494358 Hartree, Unit is Angstrom C 1.3791080508 2.1616754725 2.9944394487 C 0.3421311252 2.7443771250 2.8017676876 C -0.9253841516 2.9010107114 2.3185033220 C -1.8654285604 2.6582635815 1.6188099775 C -2.6813504941 1.8880506942 0.8355650713 C -3.0607563546 1.1556601872 -0.0370543774 C -3.2098086333 0.2534534947 -1.0381501365 C -2.8909615110 -0.5486976363 -1.9043271569 C -2.2405554113 -1.4700696372 -2.6644211467 C -1.4147950626 -2.2326477700 -3.0501929773 C -0.1991225971 -2.8355416970 -3.0898712195 C 0.8850946592 -2.8301907869 -2.5407017681 C 1.9567778757 -2.4923482881 -1.8213947890 C 2.6778421503 -1.9902263601 -0.9650149987 C 3.1369006727 -1.4063048259 0.1578140495 C 3.0599478240 -0.7150233517 1.1617662422 C 2.7478567804 0.2704785283 2.0511002386 C 2.2572914014 1.1317998543 2.7471996192 18 # ORCA AIMD Position Step 743, t=743.00 fs, E_Pot=-685.23497974 Hartree, Unit is Angstrom C 1.3836416438 2.1551776232 2.9989037030 C 0.3373369684 2.7445545779 2.8042798875 C -0.9289597647 2.8997015628 2.3192839936 C -1.8697364404 2.6599876025 1.6157979367 C -2.6745843936 1.8879354114 0.8379353786 C -3.0573357999 1.1614851066 -0.0358234203 C -3.2052822056 0.2573932228 -1.0362367943 C -2.8879174832 -0.5484726495 -1.9103848096 C -2.2479162269 -1.4716207775 -2.6633142480 C -1.4164892105 -2.2240765302 -3.0495965668 C -0.1998432975 -2.8286983955 -3.0978861692 C 0.8922782255 -2.8207702941 -2.5418601970 C 1.9547538766 -2.4885504123 -1.8119967191 C 2.6711590467 -1.9959273326 -0.9705284817 C 3.1362635239 -1.4085506772 0.1574323215 C 3.0645431584 -0.7241236197 1.1633334352 C 2.7499978735 0.2612357613 2.0507939322 C 2.2510695323 1.1247262524 2.7446934735 18 # ORCA AIMD Position Step 744, t=744.00 fs, E_Pot=-685.23374742 Hartree, Unit is Angstrom C 1.3881946637 2.1482194989 3.0032748413 C 0.3322576879 2.7446303815 2.8068638169 C -0.9310232070 2.8988828889 2.3208685732 C -1.8752079571 2.6609050584 1.6123276328 C -2.6674373256 1.8890902660 0.8408807247 C -3.0545064052 1.1664427441 -0.0355285823 C -3.2002437425 0.2606327430 -1.0351845071 C -2.8853489396 -0.5475306525 -1.9155138816 C -2.2572238341 -1.4716657789 -2.6614644446 C -1.4164417647 -2.2170924327 -3.0498623946 C -0.2001492259 -2.8216290751 -3.1053547211 C 0.8986649761 -2.8115323013 -2.5439293828 C 1.9531146376 -2.4849792513 -1.8026104102 C 2.6648306836 -2.0017005694 -0.9754426822 C 3.1353351508 -1.4105601646 0.1571207664 C 3.0692152290 -0.7327371269 1.1648966650 C 2.7524857908 0.2513710904 2.0505797086 C 2.2446621264 1.1183543218 2.7418849196 18 # ORCA AIMD Position Step 745, t=745.00 fs, E_Pot=-685.23177284 Hartree, Unit is Angstrom C 1.3919554341 2.1412878866 3.0074385853 C 0.3275960615 2.7442006884 2.8096364282 C -0.9318452056 2.8984923485 2.3230777559 C -1.8813229192 2.6612792416 1.6088214850 C -2.6601486972 1.8913213542 0.8441747745 C -3.0522520176 1.1704688042 -0.0362319778 C -3.1946297174 0.2630307880 -1.0351716110 C -2.8834811540 -0.5454655238 -1.9192964726 C -2.2681734053 -1.4705272217 -2.6591067191 C -1.4147522589 -2.2115901221 -3.0509484945 C -0.1995300627 -2.8142955458 -3.1119975959 C 0.9036309334 -2.8025032269 -2.5472144986 C 1.9510711288 -2.4821691609 -1.7942094965 C 2.6597825955 -2.0068604270 -0.9785491893 C 3.1340657998 -1.4125693409 0.1565467161 C 3.0739389240 -0.7407896791 1.1665504130 C 2.7551680962 0.2411490555 2.0506760076 C 2.2383116540 1.1123427965 2.7385814683 18 # ORCA AIMD Position Step 746, t=746.00 fs, E_Pot=-685.23011191 Hartree, Unit is Angstrom C 1.3942799277 2.1347712998 3.0113102103 C 0.3239145470 2.7429394485 2.8126886527 C -0.9318157662 2.8984419264 2.3256557171 C -1.8874222274 2.6614446092 1.6058129561 C -2.6530526691 1.8942755155 0.8474181458 C -3.0504937137 1.1736111295 -0.0378666879 C -3.1884392153 0.2646332365 -1.0361773780 C -2.8824641381 -0.5420442949 -1.9215076911 C -2.2801907183 -1.4687730493 -2.6566063847 C -1.4118370251 -2.2072004862 -3.0526836892 C -0.1976775726 -2.8066670402 -3.1176522561 C 0.9068385195 -2.7936899483 -2.5518776928 C 1.9478982806 -2.4805850374 -1.7876549456 C 2.6567978942 -2.0108420742 -0.9788465339 C 3.1324301383 -1.4147662344 0.1554630163 C 3.0786966676 -0.7482349600 1.1683684130 C 2.7578934080 0.2308303062 2.0512948056 C 2.2322401851 1.1063611117 2.7346002526 18 # ORCA AIMD Position Step 747, t=747.00 fs, E_Pot=-685.22970174 Hartree, Unit is Angstrom C 1.3947595668 2.1289068605 3.0148279106 C 0.3215681649 2.7406306959 2.8160694019 C -0.9313340340 2.8986388328 2.3283381658 C -1.8928165458 2.6617571236 1.6038624312 C -2.6465383014 1.8975037365 0.8501043741 C -3.0491117751 1.1759967221 -0.0402707398 C -3.1817344766 0.2656596452 -1.0379923885 C -2.8823563936 -0.5372413118 -1.9221391025 C -2.2925565193 -1.4670749474 -2.6543794626 C -1.4082993029 -2.2034144483 -3.0548220516 C -0.1945312455 -2.7987181626 -3.1222798165 C 0.9082364289 -2.7850932255 -2.5579356551 C 1.9431521929 -2.4804939422 -1.7834698273 C 2.6563129754 -2.0133433605 -0.9757956956 C 3.1304389921 -1.4172525197 0.1537712085 C 3.0834764469 -0.7550536663 1.1703871409 C 2.7605302085 0.2206376130 2.0526071974 C 2.2266136264 1.1001600704 2.7298068715 18 # ORCA AIMD Position Step 748, t=748.00 fs, E_Pot=-685.23058792 Hartree, Unit is Angstrom C 1.3932322123 2.1237767806 3.0179484855 C 0.3206909370 2.7371808828 2.8197775773 C -0.9307331525 2.8989993164 2.3309028808 C -1.8968790205 2.6625474875 1.6034775931 C -2.6410059526 1.9005287880 0.8516957239 C -3.0479658821 1.1777945473 -0.0432248319 C -3.1746407321 0.2664698836 -1.0402497806 C -2.8831223342 -0.5312415536 -1.9213898025 C -2.3045295712 -1.4660780433 -2.6528227038 C -1.4047935628 -2.1997031934 -3.0570942326 C -0.1902898010 -2.7904382376 -3.1259623826 C 0.9080221111 -2.7767203556 -2.5652701887 C 1.9368421334 -2.4818738106 -1.7816749482 C 2.6582694659 -2.0144173247 -0.9694977345 C 3.1281530237 -1.4200159365 0.1515656565 C 3.0882664256 -0.7612617533 1.1725820057 C 2.7629783553 0.2107477118 2.0547248183 C 2.2215303829 1.0936072853 2.7241430646 18 # ORCA AIMD Position Step 749, t=749.00 fs, E_Pot=-685.23186246 Hartree, Unit is Angstrom C 1.3897873196 2.1192971533 3.0206376595 C 0.3211945881 2.7326207439 2.8237651211 C -0.9302234940 2.8994600409 2.3332048419 C -1.8991506030 2.6640549727 1.6050234459 C -2.6367889323 1.9029431582 0.8517335611 C -3.0469180490 1.1791941246 -0.0464831640 C -3.1673331661 0.2675091623 -1.0424823305 C -2.8846314889 -0.5244414818 -1.9196596003 C -2.3154634283 -1.4662805411 -2.6522388407 C -1.4019079552 -2.1956149108 -3.0592565847 C -0.1854070117 -2.7818234401 -3.1288940543 C 0.9066144278 -2.7685891657 -2.5736422388 C 1.9294386291 -2.4844177310 -1.7817872525 C 2.6621102343 -2.0144713953 -0.9607018116 C 3.1256849948 -1.4229265480 0.1491402253 C 3.0930544202 -0.7669006932 1.1748795391 C 2.7651759728 0.2012741109 2.0576836890 C 2.2170070134 1.0867107116 2.7176421586 18 # ORCA AIMD Position Step 750, t=750.00 fs, E_Pot=-685.23260534 Hartree, Unit is Angstrom C 1.3847665846 2.1152174851 3.0228735618 C 0.3227433578 2.7271202873 2.8279497263 C -0.9298326996 2.8999794633 2.3352056702 C -1.8994516903 2.6663692922 1.6086376721 C -2.6340677321 1.9044990859 0.8499344716 C -3.0458615662 1.1803471596 -0.0498456514 C -3.1599976375 0.2692769914 -1.0441608581 C -2.8866837942 -0.5173964582 -1.9174933849 C -2.3249058750 -1.4679516268 -2.6527898575 C -1.4000348210 -2.1908630523 -3.0611346111 C -0.1805832869 -2.7728442564 -3.1313625986 C 0.9046201028 -2.7607185840 -2.5827155758 C 1.9217129002 -2.4876348038 -1.7829900028 C 2.6669401203 -2.0141508588 -0.9505899168 C 3.1231833692 -1.4257811069 0.1469126294 C 3.0978292346 -0.7720160337 1.1771974431 C 2.7671195388 0.1922290860 2.0614275644 C 2.2129706370 1.0796142471 2.7104345860 18 # ORCA AIMD Position Step 751, t=751.00 fs, E_Pot=-685.23249081 Hartree, Unit is Angstrom C 1.3786411780 2.1111970308 3.0246491967 C 0.3249101392 2.7209071577 2.8322324331 C -0.9294923501 2.9005489120 2.3369553965 C -1.8978365077 2.6694328173 1.6142440529 C -2.6328674738 1.9051439529 0.8462319085 C -3.0447087669 1.1814335901 -0.0530984657 C -3.1528145694 0.2721422248 -1.0448941950 C -2.8890546964 -0.5106956671 -1.9154650718 C -2.3326178938 -1.4711522237 -2.6545030981 C -1.3994288370 -2.1852762459 -3.0626235316 C -0.1765493983 -2.7634884998 -3.1336989126 C 0.9026909908 -2.7531176732 -2.5921342694 C 1.9145464205 -2.4909839878 -1.7843487195 C 2.6717235055 -2.0142127755 -0.9405630683 C 3.1208374682 -1.4282984538 0.1454412751 C 3.1025890615 -0.7766896700 1.1794250477 C 2.7688240963 0.1835921005 2.0658751201 C 2.2093031908 1.0725157007 2.7026863032 18 # ORCA AIMD Position Step 752, t=752.00 fs, E_Pot=-685.23194133 Hartree, Unit is Angstrom C 1.3719498437 2.1068515551 3.0259747990 C 0.3272289161 2.7142445824 2.8365130073 C -0.9290595218 2.9011898641 2.3385787675 C -1.8945846095 2.6730436051 1.6215574868 C -2.6330525489 1.9050336949 0.8407925796 C -3.0433956414 1.1826491550 -0.0560282215 C -3.1459339429 0.2762642411 -1.0445166067 C -2.8915360506 -0.5048603965 -1.9140715693 C -2.3385723527 -1.4757545468 -2.6572844891 C -1.4002194976 -2.1787865073 -3.0636894318 C -0.1739447807 -2.7537695754 -3.1362276033 C 0.9014269948 -2.7457903023 -2.6015797806 C 1.9087580044 -2.4939784128 -1.7849983503 C 2.6754924760 -2.0153785171 -0.9319716565 C 3.1188445469 -1.4301844247 0.1453132312 C 3.1073396231 -0.7810222269 1.1814485758 C 2.7703139364 0.1753295342 2.0709416878 C 2.2058728265 1.0656225330 2.6945731740 18 # ORCA AIMD Position Step 753, t=753.00 fs, E_Pot=-685.23177473 Hartree, Unit is Angstrom C 1.3653010062 2.1017605503 3.0268696012 C 0.3291529680 2.7074512370 2.8406957939 C -0.9282467366 2.9019463301 2.3402892733 C -1.8902324887 2.6768673898 1.6300824319 C -2.6343166912 1.9045319125 0.8340216709 C -3.0419200115 1.1840996994 -0.0585361399 C -3.1394416504 0.2816330390 -1.0430483598 C -2.8939731875 -0.5002763785 -1.9136569206 C -2.3429675250 -1.4814349370 -2.6609248741 C -1.4022865375 -2.1715174456 -3.0643993448 C -0.1732890171 -2.7436712841 -3.1391942309 C 0.9013128783 -2.7387335321 -2.6107855265 C 1.9049182934 -2.4962751108 -1.7843317358 C 2.6775336140 -2.0181807896 -0.9258205096 C 3.1173576183 -1.4312518204 0.1469230447 C 3.1120858240 -0.7850547815 1.1832438953 C 2.7716478745 0.1673480919 2.0765034891 C 2.2025266606 1.0591703226 2.6863010710 18 # ORCA AIMD Position Step 754, t=754.00 fs, E_Pot=-685.23243119 Hartree, Unit is Angstrom C 1.3592586712 2.0955514295 3.0273581860 C 0.3301899370 2.7008354846 2.8447037333 C -0.9267197035 2.9028790558 2.3423406017 C -1.8854513621 2.6805070075 1.6392043755 C -2.6362504418 1.9041464281 0.8265048744 C -3.0403272027 1.1858363713 -0.0605961716 C -3.1333658316 0.2879942785 -1.0407729536 C -2.8962787531 -0.4971341831 -1.9143509966 C -2.3461879409 -1.4877241620 -2.6651265662 C -1.4053489346 -2.1637201929 -3.0648982902 C -0.1748107789 -2.7331925615 -3.1427160975 C 0.9026014782 -2.7319453247 -2.6195899867 C 1.9033259111 -2.4976895918 -1.7820370257 C 2.6774512518 -2.0229038011 -0.9226657306 C 3.1164599473 -1.4314615825 0.1503998644 C 3.1168293724 -0.7887772903 1.1848661730 C 2.7728891191 0.1595561821 2.0824386602 C 2.1991335646 1.0533665491 2.6780697322 18 # ORCA AIMD Position Step 755, t=755.00 fs, E_Pot=-685.23364821 Hartree, Unit is Angstrom C 1.3542571974 2.0879600017 3.0274632074 C 0.3299945621 2.6946470639 2.8484917195 C -0.9241745471 2.9040524314 2.3449775896 C -1.8809399250 2.6835647909 1.6482777526 C -2.6383954459 1.9044585758 0.8189397064 C -3.0387020590 1.1878576749 -0.0622497765 C -3.1276893958 0.2948791280 -1.0382012803 C -2.8984313412 -0.4954191708 -1.9160663707 C -2.3487665362 -1.4940543900 -2.6695353845 C -1.4089965765 -2.1557477190 -3.0653956395 C -0.1783798771 -2.7223593654 -3.1467544345 C 0.9052648604 -2.7254240996 -2.6279505106 C 1.9039733088 -2.4982049017 -1.7781318487 C 2.6752111411 -2.0295379362 -0.9225342544 C 3.1161450599 -1.4309593601 0.1555411359 C 3.1215661826 -0.7921213151 1.1864586732 C 2.7740938970 0.1518854077 2.0886393480 C 2.1956038766 1.0483636885 2.6700563789 18 # ORCA AIMD Position Step 756, t=756.00 fs, E_Pot=-685.23467271 Hartree, Unit is Angstrom C 1.3505222633 2.0788790797 3.0271954246 C 0.3284484002 2.6890272193 2.8520640080 C -0.9204264158 2.9055187307 2.3483721139 C -1.8773008414 2.6857047899 1.6567351816 C -2.6403071847 1.9060412207 0.8120375766 C -3.0371508866 1.1901202633 -0.0635888460 C -3.1223632153 0.3016931742 -1.0359751873 C -2.9004628716 -0.4949510729 -1.9185486443 C -2.3513225143 -1.4998249707 -2.6737783590 C -1.4127498793 -2.1480050072 -3.0661406002 C -0.1835200088 -2.7112197542 -3.1511266049 C 0.9090135766 -2.7191648647 -2.6359312921 C 1.9065358739 -2.4979734592 -1.7729777061 C 2.6711431907 -2.0377841201 -0.9249185516 C 3.1163188384 -1.4300676262 0.1618276700 C 3.1262895477 -0.7949667727 1.1882465725 C 2.7753024123 0.1443003409 2.0950212356 C 2.1919018259 1.0442369946 2.6624010356 18 # ORCA AIMD Position Step 757, t=757.00 fs, E_Pot=-685.23478306 Hartree, Unit is Angstrom C 1.3480326113 2.0683778412 3.0265562460 C 0.3257039604 2.6839806771 2.8554810779 C -0.9155007026 2.9073030467 2.3525680809 C -1.8749336211 2.6866961064 1.6641739389 C -2.6416101229 1.9093777613 0.8064219904 C -3.0357717509 1.1925754245 -0.0647112590 C -3.1173270451 0.3078205401 -1.0347541513 C -2.9024311146 -0.4954556550 -1.9214605776 C -2.3544778901 -1.5044789222 -2.6775095093 C -1.4161499139 -2.1408713866 -3.0673808437 C -0.1894984353 -2.6998484546 -3.1555590425 C 0.9133785382 -2.7131472726 -2.6436651952 C 1.9103908544 -2.4973097421 -1.7672615124 C 2.6659022020 -2.0470968908 -0.9288538734 C 3.1168278706 -1.4292281893 0.1685348179 C 3.1309908581 -0.7971717432 1.1904938599 C 2.7765367212 0.1368049993 2.1015361548 C 2.1880494194 1.0409687295 2.6551907287 18 # ORCA AIMD Position Step 758, t=758.00 fs, E_Pot=-685.23385433 Hartree, Unit is Angstrom C 1.3465354564 2.0566857059 3.0255407349 C 0.3221603505 2.6793786893 2.8588542738 C -0.9096694759 2.9093958674 2.3574534282 C -1.8739703107 2.6864366454 1.6704119957 C -2.6420429013 1.9147912139 0.8025352009 C -3.0346289022 1.1951939292 -0.0656884180 C -3.1125252658 0.3127465130 -1.0350851808 C -2.9044029637 -0.4966394539 -1.9244672916 C -2.3587447948 -1.5075897058 -2.6804646045 C -1.4188623254 -2.1346278511 -3.0693207192 C -0.1954635536 -2.6883348157 -3.1597494853 C 0.9178283973 -2.7073366342 -2.6513058486 C 1.9146780564 -2.4966544430 -1.7619299537 C 2.6603811087 -2.0567750854 -0.9330698076 C 3.1174956654 -1.4289093759 0.1748923022 C 3.1356641493 -0.7986121500 1.1934462365 C 2.7777996055 0.1294378577 2.1081714670 C 2.1841229600 1.0384515479 2.6484603482 18 # ORCA AIMD Position Step 759, t=759.00 fs, E_Pot=-685.23258230 Hartree, Unit is Angstrom C 1.3456128024 2.0441482227 3.0241450165 C 0.3183832298 2.6749947329 2.8623286979 C -0.9034267921 2.9117546744 2.3627745685 C -1.8742784942 2.6849486597 1.6754874437 C -2.6414848684 1.9223990892 0.8005782891 C -3.0337315676 1.1979887097 -0.0665367506 C -3.1079187264 0.3161447960 -1.0373096563 C -2.9064398503 -0.4982511126 -1.9273023423 C -2.3644243872 -1.5089293906 -2.6825045084 C -1.4207634427 -2.1293981623 -3.0720820022 C -0.2005878107 -2.6767744743 -3.1634250730 C 0.9218773932 -2.7016873164 -2.6589846086 C 1.9184258064 -2.4965067884 -1.7580563491 C 2.6555684221 -2.0660790043 -0.9362006146 C 3.1181582062 -1.4295094424 0.1802506140 C 3.1403080476 -0.7992272329 1.1972593664 C 2.7790794658 0.1222623512 2.1149419675 C 2.1802421210 1.0365087110 2.6422023123 18 # ORCA AIMD Position Step 760, t=760.00 fs, E_Pot=-685.23213900 Hartree, Unit is Angstrom C 1.3447764461 2.0311696476 3.0223768003 C 0.3149895271 2.6705614737 2.8660541866 C -0.8974073900 2.9143119302 2.3681855164 C -1.8755185571 2.6823598050 1.6796140817 C -2.6399613074 1.9320986994 0.8004938660 C -3.0330264329 1.2010182515 -0.0672111065 C -3.1034920329 0.3179261740 -1.0415101342 C -2.9085905104 -0.5001193065 -1.9298050464 C -2.3715462352 -1.5084994422 -2.6836363979 C -1.4219781614 -2.1251282363 -3.0756816212 C -0.2041864060 -2.6652614556 -3.1663834034 C 0.9251632457 -2.6961533067 -2.6667814878 C 1.9207519343 -2.4973142731 -1.7566249569 C 2.6523453039 -2.0743690694 -0.9370456643 C 3.1186883881 -1.4312812128 0.1842051393 C 3.1449233323 -0.7990576677 1.2019355824 C 2.7803585752 0.1153544285 2.1218743952 C 2.1765543378 1.0349229520 2.6363857559 18 # ORCA AIMD Position Step 761, t=761.00 fs, E_Pot=-685.23330075 Hartree, Unit is Angstrom C 1.3435621269 2.0181623689 3.0202630880 C 0.3125259276 2.6658341276 2.8701530851 C -0.8922702341 2.9169836147 2.3733155906 C -1.8772272916 2.6788776810 1.6831158682 C -2.6376331840 1.9435753936 0.8019855579 C -3.0324047771 1.2043702154 -0.0676229582 C -3.0992580630 0.3182512942 -1.0474913258 C -2.9108866172 -0.5021640308 -1.9319296050 C -2.3798637615 -1.5065218810 -2.6840102203 C -1.4228490374 -2.1216130478 -3.0800316512 C -0.2058065397 -2.6538836327 -3.1685146319 C 0.9274889658 -2.6907025837 -2.6747073893 C 1.9210941084 -2.4993440477 -1.7582717122 C 2.6512622548 -2.0812382589 -0.9348434538 C 3.1190079742 -1.4342909248 0.1866559119 C 3.1495072191 -0.7982624236 1.2072916476 C 2.7816234280 0.1087884350 2.1289833207 C 2.1732167335 1.0334716612 2.6309814824 18 # ORCA AIMD Position Step 762, t=762.00 fs, E_Pot=-685.23565801 Hartree, Unit is Angstrom C 1.3416060146 2.0054983129 3.0178550222 C 0.3113586679 2.6606456995 2.8746898425 C -0.8885716581 2.9196771175 2.3778434704 C -1.8789048754 2.6747653828 1.6863608455 C -2.6347726515 1.9563367645 0.8045668927 C -3.0317199667 1.2081343327 -0.0676735182 C -3.0952597988 0.3175111532 -1.0548007414 C -2.9133465382 -0.5043887216 -1.9337342240 C -2.3889060003 -1.5033938301 -2.6838911344 C -1.4238432120 -2.1185559417 -3.0849612487 C -0.2052932302 -2.6427135272 -3.1698097475 C 0.9288425107 -2.6853241659 -2.6826994704 C 1.9193834676 -2.5025925676 -1.7630772856 C 2.6523743649 -2.0866043515 -0.9294786609 C 3.1190908538 -1.4384150206 0.1878050856 C 3.1540485225 -0.7971051617 1.2129757557 C 2.7828749364 0.1026193222 2.1362503854 C 2.1703765118 1.0319579191 2.6259785506 18 # ORCA AIMD Position Step 763, t=763.00 fs, E_Pot=-685.23776163 Hartree, Unit is Angstrom C 1.3386987002 1.9934556530 3.0152197025 C 0.3116020816 2.6549375635 2.8796550843 C -0.8866621076 2.9222992653 2.3815602995 C -1.8800921168 2.6703110568 1.6897074979 C -2.6317267148 1.9697831601 0.8076353293 C -3.0308096602 1.2123841399 -0.0672828254 C -3.0915581328 0.3162609783 -1.0628045951 C -2.9159813181 -0.5068543004 -1.9353513349 C -2.3980807933 -1.4996180807 -2.6836148563 C -1.4254342759 -2.1156369758 -3.0902573662 C -0.2028246146 -2.6317873732 -3.1703622238 C 0.9293986200 -2.6800252774 -2.6906333997 C 1.9160704002 -2.5067834553 -1.7705279262 C 2.6552208596 -2.0907186813 -0.9215108796 C 3.1189615316 -1.4433778135 0.1880979368 C 3.1585290471 -0.7959108973 1.2185367392 C 2.7841339237 0.0968654584 2.1436231115 C 2.1681487374 1.0302348566 2.6213892003 18 # ORCA AIMD Position Step 764, t=764.00 fs, E_Pot=-685.23823960 Hartree, Unit is Angstrom C 1.3347932971 1.9821864656 3.0124297916 C 0.3130962181 2.6487664209 2.8849751957 C -0.8866310082 2.9247653161 2.3843998077 C -1.8804254095 2.6657943963 1.6934706268 C -2.6288685636 1.9832976284 0.8105543324 C -3.0295192563 1.2171611454 -0.0664145508 C -3.0882142309 0.3151345720 -1.0707911048 C -2.9188130764 -0.5096367760 -1.9369367538 C -2.4067872968 -1.4957231309 -2.6835404665 C -1.4279921362 -2.1125837066 -3.0957136257 C -0.1988819837 -2.6210823044 -3.1703509444 C 0.9294817561 -2.6748283423 -2.6983511200 C 1.9119757116 -2.5114579350 -1.7796777869 C 2.6589798167 -2.0940753759 -0.9119906030 C 3.1186839107 -1.4488166804 0.1881216785 C 3.1629309033 -0.7950082332 1.2235194271 C 2.7854468168 0.0914900414 2.1510119688 C 2.1666051547 1.0282126627 2.6172476206 18 # ORCA AIMD Position Step 765, t=765.00 fs, E_Pot=-685.23672052 Hartree, Unit is Angstrom C 1.3299970418 1.9717074062 3.0095567889 C 0.3154422141 2.6422964268 2.8905248503 C -0.8883096927 2.9270038719 2.3864462478 C -1.8796833858 2.6614525917 1.6978755457 C -2.6265462362 1.9963269417 0.8127396316 C -3.0277198216 1.2224733610 -0.0650825420 C -3.0852788208 0.3147328753 -1.0780925189 C -2.9218848200 -0.5127747623 -1.9386104848 C -2.4145078045 -1.4921940481 -2.6840060289 C -1.4317150331 -2.1092131062 -3.1011654716 C -0.1941774167 -2.6105163071 -3.1700126873 C 0.9295187505 -2.6697630751 -2.7056807031 C 1.9080614556 -2.5161059542 -1.7894105590 C 2.6627016891 -2.0972678479 -0.9021725470 C 3.1183466896 -1.4543566880 0.1884897150 C 3.1672357693 -0.7946770970 1.2275450532 C 2.7868824607 0.0864055977 2.1583053810 C 2.1657745427 1.0258527253 2.6136016445 18 # ORCA AIMD Position Step 766, t=766.00 fs, E_Pot=-685.23401985 Hartree, Unit is Angstrom C 1.3245289162 1.9619236182 3.0066610980 C 0.3180883656 2.6357641442 2.8961563572 C -0.8913222419 2.9289680914 2.3879114303 C -1.8778082888 2.6574532447 1.7030349235 C -2.6250438262 2.0084376717 0.8137205653 C -3.0253177884 1.2282992035 -0.0633454203 C -3.0827805458 0.3155283759 -1.0841903115 C -2.9252682650 -0.5162245606 -1.9404020576 C -2.4208612436 -1.4894235165 -2.6852947021 C -1.4366208285 -2.1054443016 -3.1065089173 C -0.1895206209 -2.5999654309 -3.1696017650 C 0.9299570638 -2.6648607390 -2.7124681201 C 1.9052376852 -2.5202683214 -1.7986580473 C 2.6655036318 -2.1008664646 -0.8932657516 C 3.1180444415 -1.4596698275 0.1897482278 C 3.1714300508 -0.7951207090 1.2303545893 C 2.7885203142 0.0814941731 2.1653828802 C 2.1656551860 1.0231518803 2.6105054859 18 # ORCA AIMD Position Step 767, t=767.00 fs, E_Pot=-685.23153182 Hartree, Unit is Angstrom C 1.3186701471 1.9526688824 3.0037907632 C 0.3204220305 2.6294434662 2.9017251660 C -0.8951486227 2.9306405076 2.3891021497 C -1.8749220077 2.6538738945 1.7089223035 C -2.6245476705 2.0193531573 0.8131926655 C -3.0222609901 1.2345905265 -0.0613035590 C -3.0807152718 0.3178038258 -1.0887757945 C -2.9290617524 -0.5198393718 -1.9422234496 C -2.4256348397 -1.4876756934 -2.6876086643 C -1.4425641139 -2.1012970257 -3.1117086012 C -0.1856763602 -2.5892894033 -3.1693470325 C 0.9311810009 -2.6601495675 -2.7185984920 C 1.9042445556 -2.5235912364 -1.8065380992 C 2.6666901663 -2.1053291485 -0.8862557490 C 3.1178546985 -1.4645275665 0.1922868960 C 3.1755058237 -0.7964535087 1.2318281356 C 2.7904425935 0.0766275936 2.1721267185 C 2.1662301754 1.0201221135 2.6080124253 18 # ORCA AIMD Position Step 768, t=768.00 fs, E_Pot=-685.23046489 Hartree, Unit is Angstrom C 1.3127066390 1.9437605609 3.0009851717 C 0.3218705961 2.6236043876 2.9071043246 C -0.8991947993 2.9320360008 2.3903859778 C -1.8713131032 2.6507091335 1.7153699462 C -2.6251292934 2.0289565251 0.8110389135 C -3.0185472915 1.2412549244 -0.0591115151 C -3.0790553276 0.3216243385 -1.0917652092 C -2.9333769929 -0.5233550722 -1.9438590108 C -2.4287935898 -1.4870705467 -2.6910493991 C -1.4492623942 -2.0968798957 -3.1167938358 C -0.1832218675 -2.5783668826 -3.1694090879 C 0.9334140075 -2.6556491316 -2.7240284494 C 1.9056021125 -2.5258436278 -1.8124184496 C 2.6658164540 -2.1109503759 -0.8818049161 C 3.1178206985 -1.4688298951 0.1962883235 C 3.1794530725 -0.7986975715 1.2319838352 C 2.7927193636 0.0716966203 2.1784307614 C 2.1674871849 1.0167626748 2.6061624196 18 # ORCA AIMD Position Step 769, t=769.00 fs, E_Pot=-685.23116458 Hartree, Unit is Angstrom C 1.3068813156 1.9350533255 2.9982815756 C 0.3219841684 2.6184752686 2.9121969609 C -0.9028575535 2.9331991713 2.3921488276 C -1.8674159275 2.6478751866 1.7220673400 C -2.6267289888 2.0372917871 0.8073544802 C -3.0142313331 1.2481427308 -0.0569819472 C -3.0777569318 0.3268463976 -1.0932767431 C -2.9383118710 -0.5264292184 -1.9450057494 C -2.4304914926 -1.4875619688 -2.6955921128 C -1.4563168996 -2.0923805652 -3.1218532035 C -0.1824422570 -2.5671348541 -3.1698482227 C 0.9366657865 -2.6513646998 -2.7287877703 C 1.9095726696 -2.5269187701 -1.8159471846 C 2.6627122939 -2.1178238429 -0.8801991550 C 3.1179334186 -1.4726297909 0.2016766406 C 3.1832612035 -0.8017830017 1.2309710732 C 2.7954017719 0.0666248695 2.1841995092 C 2.1694181625 1.0130642085 2.6049803632 18 # ORCA AIMD Position Step 770, t=770.00 fs, E_Pot=-685.23308566 Hartree, Unit is Angstrom C 1.3013640070 1.9264735602 2.9957042521 C 0.3204988137 2.6142046939 2.9169391532 C -0.9055923112 2.9341932204 2.3947440763 C -1.8637551153 2.6452407367 1.7286080299 C -2.6291645121 2.0445464530 0.8024413049 C -3.0094284726 1.2550334914 -0.0551926939 C -3.0767643408 0.3331729053 -1.0935694569 C -2.9439216524 -0.5287190222 -1.9453470274 C -2.4310684084 -1.4889181561 -2.7010697517 C -1.4632420785 -2.0880593589 -3.1270205524 C -0.1832864790 -2.5555954322 -3.1706188975 C 0.9407223241 -2.6472914523 -2.7329621418 C 1.9161268209 -2.5268330311 -1.8170936215 C 2.6574974222 -2.1258328742 -0.8813082544 C 3.1181287593 -1.4761351622 0.2080932714 C 3.1869108476 -0.8055449402 1.2290772089 C 2.7985226747 0.0613733965 2.1893440480 C 2.1720085784 1.0090165912 2.6044840973 18 # ORCA AIMD Position Step 771, t=771.00 fs, E_Pot=-685.23505752 Hartree, Unit is Angstrom C 1.2962166356 1.9180304970 2.9932654874 C 0.3173832518 2.6108261404 2.9213113461 C -0.9070083930 2.9350837563 2.3984328417 C -1.8608412009 2.6426656658 1.7345745648 C -2.6321582130 2.0510264432 0.7967620535 C -3.0043056870 1.2616504572 -0.0540722964 C -3.0760217406 0.3402213341 -1.0929787073 C -2.9501998854 -0.5299497193 -1.9446218094 C -2.4310207917 -1.4907444769 -2.7071860337 C -1.4695181323 -2.0842117968 -3.1324615314 C -0.1853921081 -2.5438126678 -3.1715848460 C 0.9451950803 -2.6434038554 -2.7366741827 C 1.9249157395 -2.5257374159 -1.8161910585 C 2.6505862637 -2.1346597627 -0.8845786824 C 3.1182942991 -1.4796902736 0.2149452574 C 3.1903820059 -0.8097368062 1.2267034955 C 2.8020998891 0.0559313610 2.1937897267 C 2.1752303500 1.0046157202 2.6046810048 18 # ORCA AIMD Position Step 772, t=772.00 fs, E_Pot=-685.23593579 Hartree, Unit is Angstrom C 1.2913838306 1.9098063220 2.9909657029 C 0.3128423325 2.6082437172 2.9253411892 C -0.9069648455 2.9359177434 2.4033257795 C -1.8590490739 2.6400413360 1.7396381445 C -2.6353880426 2.0571101168 0.7908612512 C -2.9990516058 1.2677019646 -0.0539596853 C -3.0754795017 0.3475947967 -1.0918566042 C -2.9570832085 -0.5299565305 -1.9426693901 C -2.4309294474 -1.4925515866 -2.7135667353 C -1.4746727881 -2.0811139020 -3.1383530440 C -0.1881666560 -2.5318953780 -3.1725495180 C 0.9496117976 -2.6396500531 -2.7400562259 C 1.9352757226 -2.5239211419 -1.8139560355 C 2.6426639690 -2.1438244221 -0.8890693522 C 3.1182903756 -1.4837210885 0.2215159961 C 3.1936626051 -0.8140723481 1.2243062128 C 2.8061373170 0.0503113312 2.1974887467 C 2.1790392497 0.9998660065 2.6055703416 18 # ORCA AIMD Position Step 773, t=773.00 fs, E_Pot=-685.23525146 Hartree, Unit is Angstrom C 1.2867293340 1.9019206257 2.9887925751 C 0.3072716076 2.6062520377 2.9290992755 C -0.9056129573 2.9367085058 2.4093559190 C -1.8585398470 2.6373248190 1.7436281552 C -2.6385419225 2.0631779376 0.7852678314 C -2.9938465035 1.2729325490 -0.0551529055 C -3.0751044845 0.3549466341 -1.0905141800 C -2.9644596170 -0.5287119145 -1.9394566162 C -2.4313526024 -1.4938383286 -2.7198222079 C -1.4783652659 -2.0789682583 -3.1448449104 C -0.1909208043 -2.5199699151 -3.1733049490 C 0.9535226460 -2.6359601491 -2.7432170469 C 1.9462876032 -2.5217872781 -1.8114410877 C 2.6346195957 -2.1527449230 -0.8935469461 C 3.1179750776 -1.4886598990 0.2270977331 C 3.1967512724 -0.8182788097 1.2223214305 C 2.8106308325 0.0445388627 2.2004209843 C 2.1833684005 0.9947907609 2.6071513346 18 # ORCA AIMD Position Step 774, t=774.00 fs, E_Pot=-685.23357985 Hartree, Unit is Angstrom C 1.2820885947 1.8944947976 2.9867232406 C 0.3011843406 2.6045755529 2.9326881060 C -0.9033800882 2.9374324481 2.4162856548 C -1.8592396489 2.6345500535 1.7465587445 C -2.6413706886 2.0695363721 0.7804001743 C -2.9888302594 1.2771811478 -0.0578479109 C -3.0748807668 0.3620173335 -1.0891893306 C -2.9721842923 -0.5263193463 -1.9350767978 C -2.4327166807 -1.4941815809 -2.7256159995 C -1.4804603660 -2.0778534809 -3.1520222024 C -0.1929905599 -2.5081635188 -3.1736711447 C 0.9565756891 -2.6322566833 -2.7462237867 C 1.9569062930 -2.5197969424 -1.8098948538 C 2.6274255494 -2.1608230666 -0.8966519341 C 3.1172284849 -1.4948590278 0.2311278635 C 3.1996547467 -0.8221583407 1.2210776142 C 2.8155677762 0.0386535530 2.2025924309 C 2.1881295266 0.9894325013 2.6094289470 18 # ORCA AIMD Position Step 775, t=775.00 fs, E_Pot=-685.23226944 Hartree, Unit is Angstrom C 1.2773371396 1.8876063830 2.9847257965 C 0.2951253697 2.6029191202 2.9362261436 C -0.9008905397 2.9380375474 2.4237529595 C -1.8608897309 2.6318139685 1.7485924891 C -2.6437131489 2.0763596193 0.7765069123 C -2.9840791473 1.2804266106 -0.0620890208 C -3.0748118318 0.3686535911 -1.0880273543 C -2.9800920379 -0.5230022593 -1.9297411778 C -2.4352346075 -1.4932978518 -2.7307105595 C -1.4810734433 -2.0776977423 -3.1598738986 C -0.1938404483 -2.4965880659 -3.1735286489 C 0.9585786718 -2.6284704621 -2.7490850867 C 1.9661424520 -2.5183798483 -1.8105331117 C 2.6219632838 -2.1675464659 -0.8971435517 C 3.1159708185 -1.5025195955 0.2332912343 C 3.2023838845 -0.8256401702 1.2207244181 C 2.8209252678 0.0327114511 2.2040308524 C 2.1932036224 0.9838625451 2.6124200226 18 # ORCA AIMD Position Step 776, t=776.00 fs, E_Pot=-685.23246602 Hartree, Unit is Angstrom C 1.2724165361 1.8812852463 2.9827709410 C 0.2896141185 2.6010074085 2.9398301630 C -0.8988665512 2.9384600688 2.4313307525 C -1.8631119899 2.6292617051 1.7499975953 C -2.6455134744 2.0836492751 0.7736291560 C -2.9796029134 1.2828154240 -0.0677327072 C -3.0749144416 0.3747748917 -1.0871088845 C -2.9880068766 -0.5190657120 -1.9237468910 C -2.4388777736 -1.4910712513 -2.7349834410 C -1.4805508626 -2.0782803914 -3.1682809836 C -0.1931104843 -2.4853426525 -3.1728214530 C 0.9594724603 -2.6245466130 -2.7517751753 C 1.9732896376 -2.5178356913 -1.8142348306 C 2.6188181141 -2.1725997670 -0.8942012684 C 3.1141828451 -1.5116329003 0.2335969640 C 3.2049474225 -0.8288130004 1.2211772954 C 2.8266570033 0.0268018386 2.2047955439 C 2.1984609633 0.9781617510 2.6161390220 18 # ORCA AIMD Position Step 777, t=777.00 fs, E_Pot=-685.23408247 Hartree, Unit is Angstrom C 1.2673861196 1.8754869518 2.9808306288 C 0.2850566011 2.5986325901 2.9435901026 C -0.8979894989 2.9386362933 2.4385995129 C -1.8655045086 2.6270499322 1.7510672983 C -2.6468021864 2.0912377781 0.7716250195 C -2.9753520131 1.2846480935 -0.0744528567 C -3.0752184213 0.3803768285 -1.0864427373 C -2.9957433347 -0.5148909503 -1.9174732075 C -2.4433869225 -1.4875496178 -2.7384205220 C -1.4794208276 -2.0792599959 -3.1770156219 C -0.1906976543 -2.4745070308 -3.1715808553 C 0.9593771978 -2.6204632962 -2.7542172738 C 1.9781063838 -2.5182315826 -1.8212534551 C 2.6180946764 -2.1759644580 -0.8877154295 C 3.1119135508 -1.5219712070 0.2323678651 C 3.2073451892 -0.8319011612 1.2221537489 C 2.8326896710 0.0210444010 2.2049613626 C 2.2037484743 0.9724323741 2.6205955121 18 # ORCA AIMD Position Step 778, t=778.00 fs, E_Pot=-685.23574227 Hartree, Unit is Angstrom C 1.2624173093 1.8700932818 2.9788820414 C 0.2816911927 2.5956788807 2.9475543653 C -0.8987853615 2.9385123522 2.4452172219 C -1.8677183494 2.6253184903 1.7520639407 C -2.6476730596 2.0988335292 0.7702154315 C -2.9712365731 1.2863402963 -0.0817824908 C -3.0757594055 0.3855025423 -1.0859955155 C -3.0031206619 -0.5108941690 -1.9113403825 C -2.4483411129 -1.4829070550 -2.7410916691 C -1.4782877690 -2.0802304828 -3.1857774379 C -0.1867784244 -2.4641279645 -3.1699207166 C 0.9585703129 -2.6162313679 -2.7562991719 C 1.9808646906 -2.5193884104 -1.8311237368 C 2.6193770545 -2.1779404968 -0.8783795787 C 3.1092822787 -1.5331254114 0.2301873170 C 3.2095702275 -0.8352150335 1.2232424656 C 2.8389228752 0.0155837200 2.2046173288 C 2.2089088155 0.9667774632 2.6257829612 18 # ORCA AIMD Position Step 779, t=779.00 fs, E_Pot=-685.23594626 Hartree, Unit is Angstrom C 1.2577604026 1.8649231278 2.9769077839 C 0.2795544126 2.5921288793 2.9517244452 C -0.9015412975 2.9380451346 2.4509773811 C -1.8695164709 2.6241668606 1.7531754595 C -2.6482501403 2.1060964342 0.7690538187 C -2.9671465891 1.2883575469 -0.0891962588 C -3.0765726976 0.3902221426 -1.0857168911 C -3.0099853053 -0.5074733554 -1.9057545249 C -2.4532546336 -1.4773862280 -2.7431207360 C -1.4777175049 -2.0807878392 -3.1942490341 C -0.1817872150 -2.4541993225 -3.1680227322 C 0.9574488327 -2.6118873910 -2.7578894050 C 1.9822257130 -2.5209533362 -1.8428296851 C 2.6218661109 -2.1790712082 -0.8675108274 C 3.1064638877 -1.5445901999 0.2277924712 C 3.2116130299 -0.8390809709 1.2240089376 C 2.8452420939 0.0105705255 2.2038565891 C 2.2138072998 0.9612740897 2.6316761646 18 # ORCA AIMD Position Step 780, t=780.00 fs, E_Pot=-685.23426574 Hartree, Unit is Angstrom C 1.2537009470 1.8597586714 2.9748969062 C 0.2784885209 2.5880500456 2.9560581040 C -0.9062732531 2.9372013833 2.4558373047 C -1.8708070722 2.6236420667 1.7544872157 C -2.6486530594 2.1127110437 0.7678015875 C -2.9629741170 1.2911424361 -0.0962012332 C -3.0776896182 0.3946060208 -1.0855642146 C -3.0162245673 -0.5049594406 -1.9010578478 C -2.4576642109 -1.4712400805 -2.7446512714 C -1.4781468353 -2.0805829845 -3.2021409123 C -0.1763551478 -2.4446568529 -3.1661127358 C 0.9564738516 -2.6074828594 -2.7588535721 C 1.9830193511 -2.5225153397 -1.8551219564 C 2.6246111265 -2.1800097343 -0.8567050075 C 3.1036633712 -1.5558613195 0.2259445700 C 3.2134648656 -0.8437700316 1.2241001367 C 2.8515331968 0.0061428979 2.2027614452 C 2.2183519955 0.9559538823 2.6382323743 18 # ORCA AIMD Position Step 781, t=781.00 fs, E_Pot=-685.23156053 Hartree, Unit is Angstrom C 1.2505058081 1.8543849159 2.9728458841 C 0.2782042478 2.5835593585 2.9604813231 C -0.9127602829 2.9359576069 2.4599049128 C -1.8716435756 2.6237375369 1.7559753858 C -2.6489714773 2.1184403895 0.7661889683 C -2.9586300069 1.2950640681 -0.1023941638 C -3.0791347462 0.3986883530 -1.0855362217 C -3.0217753993 -0.5035667035 -1.8974811474 C -2.4611839190 -1.4646983483 -2.7458265398 C -1.4798462597 -2.0793502477 -3.2092215366 C -0.1711872106 -2.4353953645 -3.1644200599 C 0.9560828742 -2.6030714454 -2.7590829213 C 1.9840484786 -2.5237009706 -1.8668043159 C 2.6267163500 -2.1813943789 -0.8475130978 C 3.1010887704 -1.5665119886 0.2253213311 C 3.2151199770 -0.8494526986 1.2233061245 C 2.8576861362 0.0024242747 2.2014005735 C 2.2225086385 0.9507873445 2.6453889499 18 # ORCA AIMD Position Step 782, t=782.00 fs, E_Pot=-685.22933416 Hartree, Unit is Angstrom C 1.2483801001 1.8486281907 2.9707615619 C 0.2783458067 2.5787927425 2.9649013234 C -0.9205878019 2.9342965186 2.4634123912 C -1.8722165527 2.6244028223 1.7575106392 C -2.6492447516 2.1231551107 0.7640582583 C -2.9540611074 1.3003661538 -0.1075179093 C -3.0809226382 0.4024555268 -1.0856738631 C -3.0266132124 -0.5033809241 -1.8951354244 C -2.4635362367 -1.4579401200 -2.7467658293 C -1.4829235008 -2.0769121397 -3.2153222636 C -0.1669443443 -2.4262949539 -3.1631475403 C 0.9566138166 -2.5986978061 -2.7585142530 C 1.9859762090 -2.5242234847 -1.8768961798 C 2.6274723834 -2.1837509790 -0.8412068242 C 3.0989125605 -1.5762591799 0.2264023807 C 3.2165740274 -0.8561724913 1.2215949400 C 2.8636024948 -0.0004837961 2.1998222589 C 2.2263038646 0.9456831982 2.6530634547 18 # ORCA AIMD Position Step 783, t=783.00 fs, E_Pot=-685.22881209 Hartree, Unit is Angstrom C 1.2474263172 1.8423972992 2.9686638037 C 0.2785752657 2.5738621408 2.9692159766 C -0.9292127893 2.9322123601 2.4666713723 C -1.8728113869 2.6255574632 1.7588884656 C -2.6494620286 2.1268401973 0.7613786381 C -2.9492664032 1.3071324150 -0.1114857437 C -3.0830533094 0.4058357357 -1.0860631053 C -3.0307476054 -0.5043389310 -1.8939955911 C -2.4645556337 -1.4510992607 -2.7475623868 C -1.4873290784 -2.0731838111 -3.2203372495 C -0.1641152296 -2.4172568950 -3.1624269979 C 0.9581989975 -2.5943866502 -2.7571694726 C 1.9892771895 -2.5238990034 -1.8846967145 C 2.6264288380 -2.1874280932 -0.8386399005 C 3.0972394208 -1.5849989055 0.2293906906 C 3.2178245068 -0.8638393671 1.2191102847 C 2.8691899590 -0.0024970327 2.1980595457 C 2.2298148823 0.9405024412 2.6611470055 18 # ORCA AIMD Position Step 784, t=784.00 fs, E_Pot=-685.23027473 Hartree, Unit is Angstrom C 1.2476181559 1.8357175251 2.9665898486 C 0.2786370375 2.5688337278 2.9733206556 C -0.9380311721 2.9297125909 2.4700170106 C -1.8737596170 2.6271035509 1.7598614818 C -2.6495624732 2.1295919370 0.7582560640 C -2.9443078802 1.3152634040 -0.1143836293 C -3.0855077229 0.4087091280 -1.0868176377 C -3.0342108899 -0.5062415991 -1.8939170877 C -2.4641907658 -1.4442740259 -2.7482787281 C -1.4928821547 -2.0681731515 -3.2242173036 C -0.1629274315 -2.4082410648 -3.1622966874 C 0.9607249206 -2.5901411236 -2.7551681684 C 1.9942064603 -2.5226475348 -1.8898015577 C 2.6234275984 -2.1925535930 -0.8401682911 C 3.0960813205 -1.5928204930 0.2341497604 C 3.2188706350 -0.8722251145 1.2161590601 C 2.8743574665 -0.0035489198 2.1961391774 C 2.2331557055 0.9350788560 2.6694932242 18 # ORCA AIMD Position Step 785, t=785.00 fs, E_Pot=-685.23291357 Hartree, Unit is Angstrom C 1.2487956042 1.8287330172 2.9645934142 C 0.2783923437 2.5637143406 2.9771136560 C -0.9464539543 2.9268133238 2.4737557796 C -1.8753727151 2.6289459560 1.7601934072 C -2.6494457806 2.1316128931 0.7549235280 C -2.9393130743 1.3244635216 -0.1164776069 C -3.0882455725 0.4109400120 -1.0880475731 C -3.0370550281 -0.5087797615 -1.8946593747 C -2.4625156155 -1.4375233376 -2.7489404383 C -1.4992753843 -2.0619875089 -3.2269769869 C -0.1633138587 -2.3992766632 -3.1626912759 C 0.9638338654 -2.5859389053 -2.7527237009 C 2.0007653578 -2.5204996955 -1.8921475445 C 2.6186275793 -2.1990144341 -0.8455881410 C 3.0953477259 -1.6000044028 0.2401936234 C 3.2197156451 -0.8809774921 1.2131841491 C 2.8790270385 -0.0036099257 2.1940812395 C 2.2364522081 0.9292540209 2.6779296408 18 # ORCA AIMD Position Step 786, t=786.00 fs, E_Pot=-685.23526514 Hartree, Unit is Angstrom C 1.2506898276 1.8216715096 2.9627361105 C 0.2778211305 2.5584467144 2.9805106578 C -0.9540034885 2.9235248314 2.4781154191 C -1.8778698576 2.6310157836 1.7597228266 C -2.6489915446 2.1331932969 0.7517023373 C -2.9344575852 1.3342784497 -0.1181927009 C -3.0912099449 0.4124200982 -1.0898294759 C -3.0393511375 -0.5115842313 -1.8959265357 C -2.4597321725 -1.4308486212 -2.7495317486 C -1.5060960407 -2.0548251647 -3.2287049694 C -0.1649496966 -2.3904413827 -3.1634568763 C 0.9669996944 -2.5817286151 -2.7501068906 C 2.0086767551 -2.5176010757 -1.8920731504 C 2.6124962104 -2.2064807135 -0.8541347839 C 3.0948618748 -1.6069850934 0.2467722783 C 3.2203686933 -0.8896725668 1.2107037741 C 2.8831571804 -0.0027089482 2.1918904890 C 2.2398180292 0.9229074016 2.6862910326 18 # ORCA AIMD Position Step 787, t=787.00 fs, E_Pot=-685.23598146 Hartree, Unit is Angstrom C 1.2529784536 1.8147905100 2.9610786600 C 0.2769970279 2.5529212239 2.9834509920 C -0.9603883595 2.9198360077 2.4832084764 C -1.8813198563 2.6332923195 1.7584148333 C -2.6480840693 2.1346650433 0.7489404331 C -2.9299372806 1.3441698384 -0.1200535928 C -3.0943374672 0.4131007127 -1.0921869618 C -3.0411852485 -0.5142864727 -1.8974186399 C -2.4561530060 -1.4241812853 -2.7499929663 C -1.5128551351 -2.0469537252 -3.2295604394 C -0.1673534716 -2.3818310785 -3.1643878551 C 0.9696453145 -2.5774345838 -2.7475917642 C 2.0173846340 -2.5142079172 -1.8903484074 C 2.6057637310 -2.2144643479 -0.8645585190 C 3.0944015126 -1.6142645827 0.2530363543 C 3.2208436127 -0.8978907748 1.2092245170 C 2.8867598483 -0.0009452794 2.1895467438 C 2.2433264377 0.9159836088 2.6944540740 18 # ORCA AIMD Position Step 788, t=788.00 fs, E_Pot=-685.23459286 Hartree, Unit is Angstrom C 1.2553484004 1.8083246937 2.9596749117 C 0.2760427283 2.5470008722 2.9858965659 C -0.9655269118 2.9157053494 2.4890177354 C -1.8856163897 2.6358134524 1.7563870221 C -2.6466397127 2.1363381045 0.7469364057 C -2.9259396953 1.3536032385 -0.1225975810 C -3.0975656679 0.4130104234 -1.0950812841 C -3.0426482305 -0.5165696399 -1.8988770316 C -2.4521663199 -1.4173897624 -2.7502264348 C -1.5190225280 -2.0386814024 -3.2297546720 C -0.1700104056 -2.3735352806 -3.1652709985 C 0.9712537626 -2.5729692468 -2.7454091548 C 2.0260940664 -2.5106674721 -1.8881327139 C 2.5993468271 -2.2223934125 -0.8752661724 C 3.0937485769 -1.6222987182 0.2582249315 C 3.2211514149 -0.9052975627 1.2091427868 C 2.8899045059 0.0015121414 2.1869982131 C 2.2469880816 0.9085127411 2.7023582272 18 # ORCA AIMD Position Step 789, t=789.00 fs, E_Pot=-685.23191440 Hartree, Unit is Angstrom C 1.2575483805 1.8024464196 2.9585684678 C 0.2750832891 2.5405495275 2.9878270895 C -0.9695228832 2.9110630691 2.4954107715 C -1.8904915057 2.6386716651 1.7539021751 C -2.6446321971 2.1384325589 0.7458648640 C -2.9226171282 1.3621343685 -0.1262827009 C -3.1008401330 0.4122590287 -1.0984118669 C -3.0438277521 -0.5182012908 -1.9001146929 C -2.4481845982 -1.4103037776 -2.7501134627 C -1.5240693823 -2.0303225223 -3.2295218913 C -0.1724774033 -2.3656193608 -3.1659230916 C 0.9714422994 -2.5682470920 -2.7437201752 C 2.0338796067 -2.5073699542 -1.8868269010 C 2.5942279830 -2.2296990917 -0.8845317261 C 3.0927311919 -1.6313923252 0.2618239337 C 3.2212912400 -0.9117163772 1.2106554161 C 2.8927109864 0.0044369990 2.1841631204 C 2.2507408775 0.9006150862 2.7100111724 18 # ORCA AIMD Position Step 790, t=790.00 fs, E_Pot=-685.22973084 Hartree, Unit is Angstrom C 1.2594219869 1.7972439087 2.9577921368 C 0.2742095956 2.5334552575 2.9892336233 C -0.9726064591 2.9058226292 2.5021757911 C -1.8955616164 2.6419973387 1.7513321179 C -2.6421093098 2.1410257310 0.7457186226 C -2.9200649769 1.3694742189 -0.1314089635 C -3.1041195022 0.4110313139 -1.1020224251 C -3.0448040860 -0.5190454308 -1.9010282243 C -2.4445838518 -1.4027554271 -2.7495424274 C -1.5275197671 -2.0221586608 -3.2290843499 C -0.1744525302 -2.3581172570 -3.1662170757 C 0.9699944909 -2.5631972674 -2.7426104189 C 2.0398662470 -2.5046707928 -1.8877931555 C 2.5912808220 -2.2359135320 -0.8907987893 C 3.0912512120 -1.6416297627 0.2636605488 C 3.2212439979 -0.9171719470 1.2137063033 C 2.8953323281 0.0075683735 2.1809387329 C 2.2544543605 0.8924902888 2.7174795318 18 # ORCA AIMD Position Step 791, t=791.00 fs, E_Pot=-685.22961992 Hartree, Unit is Angstrom C 1.2609188334 1.7927198828 2.9573693693 C 0.2734541453 2.5256549382 2.9901120636 C -0.9750594689 2.8999009638 2.5090606478 C -1.9003864627 2.6459309500 1.7491044497 C -2.6391984842 2.1440264696 0.7462872748 C -2.9183137859 1.3755157121 -0.1380657081 C -3.1073732241 0.4095768784 -1.1057073977 C -3.0456468661 -0.5190592327 -1.9015959036 C -2.4416438089 -1.3946346469 -2.7484441860 C -1.5290074300 -2.0144071744 -3.2286170366 C -0.1758092842 -2.3510371581 -3.1660954975 C 0.9668674614 -2.5577787440 -2.7420970901 C 2.0434418384 -2.5028014075 -1.8919845591 C 2.5910707071 -2.2407623463 -0.8930443529 C 3.0892976422 -1.6528474556 0.2639200400 C 3.2209715282 -0.9218832689 1.2179867178 C 2.8979293157 0.0106364378 2.1772201200 C 2.2579452215 0.8843991642 2.7248617403 18 # ORCA AIMD Position Step 792, t=792.00 fs, E_Pot=-685.23164484 Hartree, Unit is Angstrom C 1.2620880651 1.7888052932 2.9573157778 C 0.2727807420 2.5171589130 2.9904619316 C -0.9771443091 2.8932462151 2.5158069931 C -1.9045334945 2.6505858946 1.7476380003 C -2.6360964602 2.1471856843 0.7471795678 C -2.9173311514 1.3803221349 -0.1461109132 C -3.1105775988 0.4081951078 -1.1092203649 C -3.0464148197 -0.5182821249 -1.9018652378 C -2.4394951114 -1.3859487038 -2.7468283256 C -1.5283344202 -2.0071986811 -3.2282178190 C -0.1766052709 -2.3443735192 -3.1655778601 C 0.9621941609 -2.5519973602 -2.7421369153 C 2.0444372736 -2.5017959696 -1.8996087430 C 2.5936830416 -2.2442342156 -0.8910966229 C 3.0869476779 -1.6646488543 0.2630942683 C 3.2204250607 -0.9262075480 1.2229890770 C 2.9006398875 0.0133901714 2.1729281998 C 2.2610035353 0.8766376136 2.7322465710 18 # ORCA AIMD Position Step 793, t=793.00 fs, E_Pot=-685.23428612 Hartree, Unit is Angstrom C 1.2630622729 1.7853700059 2.9576401635 C 0.2720864267 2.5080533554 2.9902886361 C -0.9790528948 2.8858495381 2.5221924886 C -1.9076537208 2.6560184791 1.7472671593 C -2.6330329004 2.1501529485 0.7478950227 C -2.9170285689 1.3840993666 -0.1552019132 C -3.1137178588 0.4072068738 -1.1122982583 C -3.0471604831 -0.5168190152 -1.9019340307 C -2.4380834469 -1.3768476738 -2.7448037223 C -1.5255209428 -2.0005487558 -3.2278916482 C -0.1770729501 -2.3381017508 -3.1647598393 C 0.9562800616 -2.5459078266 -2.7426298076 C 2.0431802506 -2.5014829518 -1.9100330296 C 2.5986793326 -2.2465927854 -0.8857244516 C 3.0843520385 -1.6764832034 0.2618799329 C 3.2195571579 -0.9305602393 1.2281120311 C 2.9035514054 0.0156367721 2.1680316536 C 2.2634378214 0.8694811327 2.7396850695 18 # ORCA AIMD Position Step 794, t=794.00 fs, E_Pot=-685.23577135 Hartree, Unit is Angstrom C 1.2640288426 1.7822400093 2.9583419664 C 0.2712196891 2.4984688856 2.9896080322 C -0.9808788833 2.8777361043 2.5280756534 C -1.9095532254 2.6622164301 1.7481728705 C -2.6302183536 2.1525623390 0.7479310417 C -2.9172791248 1.3871498255 -0.1648793725 C -3.1167908683 0.4069148457 -1.1147015482 C -3.0479313324 -0.5148078590 -1.9019245666 C -2.4371770049 -1.3675967361 -2.7425705113 C -1.5208081005 -1.9943473011 -3.2275549284 C -0.1775807676 -2.3321740951 -3.1638021419 C 0.9495694742 -2.5395990904 -2.7434244515 C 2.0403684797 -2.5015508207 -1.9220175870 C 2.6052370002 -2.2482932682 -0.8783930467 C 3.0817062259 -1.6877723183 0.2610374563 C 3.2183318414 -0.9353332630 1.2327901602 C 2.9066831525 0.0172759322 2.1625589095 C 2.2651232133 0.8631185962 2.7471793989 18 # ORCA AIMD Position Step 795, t=795.00 fs, E_Pot=-685.23543207 Hartree, Unit is Angstrom C 1.2651885422 1.7792269271 2.9594176257 C 0.2700113805 2.4885461539 2.9884458333 C -0.9826097573 2.8689507151 2.5334149162 C -1.9102283591 2.6690960006 1.7503442733 C -2.6277954055 2.1541134089 0.7468849430 C -2.9179422938 1.3898140873 -0.1746581473 C -3.1198070741 0.4075611851 -1.1162516815 C -3.0487718021 -0.5123826275 -1.9019538249 C -2.4364205410 -1.3585225751 -2.7403845556 C -1.5146077997 -1.9883803224 -3.2270616858 C -0.1785625174 -2.3265199863 -3.1629023515 C 0.9425910012 -2.5331741685 -2.7443345284 C 2.0368400346 -2.5016520038 -1.9341224173 C 2.6123920390 -2.2498606862 -0.8708278303 C 3.0792106727 -1.6980224586 0.2612532499 C 3.2167294708 -0.9408232501 1.2366007213 C 2.9099802781 0.0183138094 2.1565964783 C 2.2660322347 0.8576099005 2.7546737467 18 # ORCA AIMD Position Step 796, t=796.00 fs, E_Pot=-685.23388170 Hartree, Unit is Angstrom C 1.2667131722 1.7761649070 2.9608617796 C 0.2683148767 2.4784042951 2.9868406388 C -0.9841391990 2.8595509731 2.5382625194 C -1.9098609373 2.6765066661 1.7535790672 C -2.6258123139 2.1546227210 0.7445197553 C -2.9188876081 1.3924198639 -0.1840948857 C -3.1227894709 0.4092931962 -1.1168569740 C -3.0497217866 -0.5096410079 -1.9021069974 C -2.4354125193 -1.3499566854 -2.7385121845 C -1.5074329239 -1.9823754114 -3.2262414173 C -0.1804220887 -2.3210650400 -3.1622585241 C 0.9358864434 -2.5267342287 -2.7451647169 C 2.0333750958 -2.5014780503 -1.9450379679 C 2.6192498040 -2.2517790011 -0.8646303483 C 3.0770313398 -1.7068961782 0.2630293827 C 3.2147474607 -0.9471884222 1.2393172200 C 2.9133196618 0.0188525878 2.1502826547 C 2.2662427771 0.8528796710 2.7620482587 18 # ORCA AIMD Position Step 797, t=797.00 fs, E_Pot=-685.23228289 Hartree, Unit is Angstrom C 1.2687052335 1.7729399732 2.9626736910 C 0.2660480660 2.4681213682 2.9848419743 C -0.9853072460 2.8495988784 2.5427272250 C -1.9087783732 2.6842503720 1.7575230135 C -2.6242221277 2.1540440712 0.7407897920 C -2.9200100133 1.3952425193 -0.1928254754 C -3.1257621818 0.4121445644 -1.1165314143 C -3.0508145981 -0.5066208951 -1.9024191206 C -2.4337824864 -1.3421838723 -2.7371896136 C -1.4998384902 -1.9760531213 -3.2249359387 C -0.1834257795 -2.3157555905 -3.1620376205 C 0.9299277988 -2.5203672406 -2.7457417811 C 2.0305831968 -2.5007967668 -1.9537510094 C 2.6251142940 -2.2544141728 -0.8610328843 C 3.0752750124 -1.7142492344 0.2666007415 C 3.2123971154 -0.9544385254 1.2409131112 C 2.9165272194 0.0190653096 2.1438016501 C 2.2659264040 0.8487376197 2.7691265352 18 # ORCA AIMD Position Step 798, t=798.00 fs, E_Pot=-685.23154008 Hartree, Unit is Angstrom C 1.2711789521 1.7695048014 2.9648564729 C 0.2632207618 2.4577258186 2.9825119074 C -0.9859405973 2.8391616959 2.5469422008 C -1.9073961281 2.6920962949 1.7617204888 C -2.6228965209 2.1524656125 0.7358336257 C -2.9212357201 1.3984922916 -0.2005766711 C -3.1287494664 0.4160267896 -1.1153963880 C -3.0520698041 -0.5033041629 -1.9028791929 C -2.4312521028 -1.3354073608 -2.7365842112 C -1.4923773672 -1.9691607170 -3.2230270910 C -0.1876195840 -2.3105807641 -3.1623421352 C 0.9250605460 -2.5141376105 -2.7459429820 C 2.0288605392 -2.4994625275 -1.9595996983 C 2.6295391957 -2.2579736189 -0.8607897671 C 3.0739654658 -1.7201478964 0.2718894208 C 3.2097048462 -0.9624346007 1.2415477674 C 2.9193984604 0.0191609057 2.1373678914 C 2.2653205362 0.8449184893 2.7756877475 18 # ORCA AIMD Position Step 799, t=799.00 fs, E_Pot=-685.23185031 Hartree, Unit is Angstrom C 1.2740459644 1.7658914561 2.9674157059 C 0.2599605579 2.4471938123 2.9799306958 C -0.9859131288 2.8283172669 2.5510161171 C -1.9061441548 2.6998023147 1.7656902384 C -2.6216498480 2.1500959437 0.7299480689 C -2.9225255376 1.4023009436 -0.2071726852 C -3.1317692516 0.4207275793 -1.1136790885 C -3.0534898194 -0.4996214032 -1.9034313282 C -2.4276898946 -1.3297164603 -2.7367667831 C -1.4855620373 -1.9615107577 -3.2204607950 C -0.1927531259 -2.3055919681 -3.1631862584 C 0.9214318930 -2.5080796806 -2.7457251974 C 2.0283914651 -2.4974109706 -1.9622620000 C 2.6323390304 -2.2624955420 -0.8641448612 C 3.0730404448 -1.7248528480 0.2784989147 C 3.2067103529 -0.9709097958 1.2415280636 C 2.9217240697 0.0193512608 2.1312116062 C 2.2647016279 0.8411220749 2.7814858505 18 # ORCA AIMD Position Step 800, t=800.00 fs, E_Pot=-685.23276737 Hartree, Unit is Angstrom C 1.2771465556 1.7621828305 2.9703546399 C 0.2564959976 2.4364666588 2.9771953192 C -0.9851932257 2.8171518855 2.5549968030 C -1.9053961416 2.7071342104 1.7689918795 C -2.6202652017 2.1472385162 0.7235526924 C -2.9238743924 1.4067186052 -0.2125379753 C -3.1348335151 0.4259548154 -1.1116723186 C -3.0550544508 -0.4954861298 -1.9040041563 C -2.4231359453 -1.3250764778 -2.7376991564 C -1.4798190807 -1.9530005220 -3.2172593581 C -0.1983132132 -2.3008999403 -3.1644997662 C 0.9190143394 -2.5021982609 -2.7451163960 C 2.0291495213 -2.4946517114 -1.9617366027 C 2.6335674974 -2.2678602315 -0.8708701748 C 3.0723624031 -1.7287980271 0.2857529263 C 3.2034687498 -0.9794873300 1.2412775320 C 2.9233182132 0.0198138564 2.1255554857 C 2.2643366354 0.8370723616 2.7862828387 18 # ORCA AIMD Position Step 801, t=801.00 fs, E_Pot=-685.23354501 Hartree, Unit is Angstrom C 1.2802772399 1.7584916985 2.9736729549 C 0.2531338636 2.4254575079 2.9744168360 C -0.9838873423 2.8057539010 2.5588382519 C -1.9054008850 2.7138918946 1.7713033939 C -2.6185212101 2.1442585682 0.7171368045 C -2.9253097824 1.4117165059 -0.2167005762 C -3.1379473962 0.4313697785 -1.1097053830 C -3.0567215502 -0.4908114633 -1.9045251346 C -2.4178161652 -1.3213146214 -2.7392287001 C -1.4754403155 -1.9436270577 -3.2135237620 C -0.2035828966 -2.2966576714 -3.1661425790 C 0.9176136782 -2.4964710824 -2.7442108016 C 2.0309038657 -2.4912653883 -1.9583518276 C 2.6335061610 -2.2738227076 -0.8803024506 C 3.0717500002 -1.7325106563 0.2928175890 C 3.2000404020 -0.9877450278 1.2412629728 C 2.9240477387 0.0206612826 2.1205823419 C 2.2644479564 0.8325548477 2.7898846104 18 # ORCA AIMD Position Step 802, t=802.00 fs, E_Pot=-685.23353777 Hartree, Unit is Angstrom C 1.2832472515 1.7549167842 2.9773664631 C 0.2502031200 2.4140711750 2.9717091739 C -0.9822387455 2.7942044199 2.5623992565 C -1.9062517219 2.7199217615 1.7724542578 C -2.6162112887 2.1415443446 0.7112075105 C -2.9268878341 1.4171952463 -0.2197863186 C -3.1411127093 0.4366539616 -1.1080870228 C -3.0584311555 -0.4855392972 -1.9049485435 C -2.4121316464 -1.3181278744 -2.7410990483 C -1.4725198524 -1.9334939785 -3.2094277106 C -0.2077896093 -2.2930257971 -3.1679410997 C 0.9169517529 -2.4908578463 -2.7431321568 C 2.0332187338 -2.4873989981 -1.9527694143 C 2.6326414946 -2.2800520455 -0.8914117909 C 3.0710136350 -1.7365228428 0.2988485028 C 3.1964811734 -0.9952834604 1.2419172941 C 2.9238548662 0.0219133163 2.1164026255 C 2.2651692905 0.8274608690 2.7921765367 18 # ORCA AIMD Position Step 803, t=803.00 fs, E_Pot=-685.23252882 Hartree, Unit is Angstrom C 1.2859307026 1.7515045856 2.9814267238 C 0.2479960168 2.4022269849 2.9691806027 C -0.9806020250 2.7825716842 2.5654578123 C -1.9078854329 2.7251197760 1.7724312828 C -2.6131631653 2.1394635319 0.7062312588 C -2.9286828789 1.4230130071 -0.2219851343 C -3.1443308436 0.4415536929 -1.1070662870 C -3.0601123723 -0.4796565877 -1.9052713539 C -2.4066193979 -1.3151113684 -2.7429762431 C -1.4709256892 -1.9228050226 -3.2052008524 C -0.2102568243 -2.2901373781 -3.1697283826 C 0.9167546045 -2.4853130521 -2.7419979244 C 2.0354797974 -2.4832518363 -1.9459488638 C 2.6316215410 -2.2861798406 -0.9029082132 C 3.0699920547 -1.7412693838 0.3031502979 C 3.1928314917 -1.0018066623 1.2435486593 C 2.9227650407 0.0234898725 2.1130407690 C 2.2665234490 0.8218103694 2.7931424551 18 # ORCA AIMD Position Step 804, t=804.00 fs, E_Pot=-685.23088703 Hartree, Unit is Angstrom C 1.2882985065 1.7482266161 2.9858397840 C 0.2467087739 2.3898813230 2.9669219547 C -0.9793753296 2.7709060977 2.5677518735 C -1.9101158866 2.7294262452 1.7713519378 C -2.6092552056 2.1383230063 0.7025834128 C -2.9307762800 1.4290104514 -0.2235160979 C -3.1476026305 0.4459251970 -1.1067949800 C -3.0616915986 -0.4732038243 -1.9055411867 C -2.4018992002 -1.3118017039 -2.7444885529 C -1.4702928631 -1.9118506329 -3.2011084446 C -0.2105332750 -2.2880693997 -3.1713766632 C 0.9168228129 -2.4797986972 -2.7408886342 C 2.0369571244 -2.4790526158 -1.9390506772 C 2.6311895803 -2.2918443207 -0.9133753426 C 3.0685754579 -1.7470021352 0.3052996503 C 3.1891079243 -1.0071883591 1.2462612142 C 2.9208891611 0.0252060258 2.1104257375 C 2.2684127538 0.8157617931 2.7928727062 18 # ORCA AIMD Position Step 805, t=805.00 fs, E_Pot=-685.22953387 Hartree, Unit is Angstrom C 1.2904324551 1.7449751132 2.9905896257 C 0.2464000872 2.3770478669 2.9649961728 C -0.9789285646 2.7592414169 2.5690252445 C -1.9126808430 2.7328141043 1.7694195355 C -2.6044301152 2.1383332628 0.7005029828 C -2.9332395013 1.4350419982 -0.2245782611 C -3.1509315413 0.4497533013 -1.1073108413 C -3.0631039162 -0.4662755940 -1.9058549894 C -2.3985890690 -1.3077418804 -2.7452757487 C -1.4700801976 -1.9009707658 -3.1974187150 C -0.2084678304 -2.2868262713 -3.1728180826 C 0.9170765182 -2.4742952386 -2.7398349800 C 2.0369188100 -2.4750249410 -1.9332533347 C 2.6320758310 -2.2967357718 -0.9214688022 C 3.0667201208 -1.7537434528 0.3052084970 C 3.1853012482 -1.0115042070 1.2499155522 C 2.9184135014 0.0267832101 2.1083973731 C 2.2706281886 0.8096012064 2.7915583470 18 # ORCA AIMD Position Step 806, t=806.00 fs, E_Pot=-685.22949132 Hartree, Unit is Angstrom C 1.2925119830 1.7415773103 2.9956548853 C 0.2469689172 2.3638142912 2.9634347092 C -0.9795330394 2.7476007144 2.5690719988 C -1.9152912323 2.7352803095 1.7668808318 C -2.5987117076 2.1395812433 0.7000584028 C -2.9361164983 1.4410021239 -0.2253072630 C -3.1543217704 0.4531488708 -1.1085356448 C -3.0642997906 -0.4590162163 -1.9063489245 C -2.3971998706 -1.3025612227 -2.7450483484 C -1.4696837571 -1.8905018733 -3.1943622386 C -0.2042270886 -2.2863373748 -3.1740533233 C 0.9175676464 -2.4688117270 -2.7388184997 C 2.0347926754 -2.4713429197 -1.9295009469 C 2.6348491716 -2.3006452947 -0.9261665111 C 3.0644498565 -1.7612846160 0.3031199967 C 3.1813837204 -1.0150160108 1.2541427569 C 2.9155821936 0.0278732402 2.1067272060 C 2.2728782433 0.8037127605 2.7894706087 18 # ORCA AIMD Position Step 807, t=807.00 fs, E_Pot=-685.23111983 Hartree, Unit is Angstrom C 1.2947786544 1.7378274619 3.0010042982 C 0.2481588874 2.3503529905 2.9622359766 C -0.9813062765 2.7360078723 2.5677759155 C -1.9176732617 2.7368433511 1.7639914124 C -2.5922206280 2.1420154766 0.7011286181 C -2.9394078144 1.4468360265 -0.2257486964 C -3.1577745509 0.4563271058 -1.1102867878 C -3.0652525508 -0.4516077380 -1.9071771994 C -2.3980173330 -1.2960616872 -2.7436514779 C -1.4685821237 -1.8807159817 -3.1920867077 C -0.1982685966 -2.2864661503 -3.1751497809 C 0.9184610972 -2.4633931506 -2.7377845606 C 2.0303465782 -2.4680941602 -1.9282406600 C 2.6397537696 -2.3035039233 -0.9270237834 C 3.0618499757 -1.7692263482 0.2995500431 C 3.1773239118 -1.0181130697 1.2584105982 C 2.9126698900 0.0280983438 2.1051517261 C 2.2748339600 0.7985293356 2.7869290451 18 # ORCA AIMD Position Step 808, t=808.00 fs, E_Pot=-685.23368418 Hartree, Unit is Angstrom C 1.2974823533 1.7335294871 3.0065954069 C 0.2495928254 2.3369018321 2.9613680338 C -0.9841778377 2.7244868506 2.5651402583 C -1.9196047158 2.7375453331 1.7609878379 C -2.5851753695 2.1454494942 0.7034069398 C -2.9430659480 1.4525445696 -0.2258564787 C -3.1612874671 0.4595742825 -1.1123045794 C -3.0659660131 -0.4442416028 -1.9084828994 C -2.4010033988 -1.2882829628 -2.7411159058 C -1.4664694901 -1.8717560565 -3.1906163282 C -0.1912727463 -2.2870268163 -3.1762305590 C 0.9199886282 -2.4581152561 -2.7366645252 C 2.0238045145 -2.4652641768 -1.9292683329 C 2.6466098625 -2.3053990625 -0.9243201130 C 3.0590542092 -1.7770579072 0.2951899363 C 3.1730991046 -1.0212293324 1.2621278997 C 2.9099389074 0.0271093391 2.1034183231 C 2.2761941384 0.7944563746 2.7842519645 18 # ORCA AIMD Position Step 809, t=809.00 fs, E_Pot=-685.23581770 Hartree, Unit is Angstrom C 1.3008184158 1.7285400287 3.0123838793 C 0.2508427491 2.3237112340 2.9607746698 C -0.9878908723 2.7130475374 2.5612968701 C -1.9209447718 2.7374556592 1.7580597007 C -2.5778676945 2.1495942920 0.7064417575 C -2.9470060759 1.4581749662 -0.2255177924 C -3.1648571598 0.4632048391 -1.1142960570 C -3.0664813604 -0.4370695920 -1.9103641702 C -2.4057732655 -1.2795073083 -2.7376689680 C -1.4633193312 -1.8635969569 -3.1898377637 C -0.1840293483 -2.2878091218 -3.1774520020 C 0.9223825343 -2.4530660354 -2.7354038294 C 2.0158185003 -2.4627528193 -1.9317901747 C 2.6548536371 -2.3065525344 -0.9189825497 C 3.0562210830 -1.7842604172 0.2907836737 C 3.1686991349 -1.0247585321 1.2647639627 C 2.9075858116 0.0246503656 2.1013344811 C 2.2767570715 0.7917795491 2.7816935300 18 # ORCA AIMD Position Step 810, t=810.00 fs, E_Pot=-685.23650918 Hartree, Unit is Angstrom C 1.3048668530 1.7228036657 3.0183318903 C 0.2515154821 2.3109865128 2.9603879294 C -0.9920381055 2.7016753796 2.5564896015 C -1.9216483074 2.7366690431 1.7553320376 C -2.5706233491 2.1541129762 0.7097071484 C -2.9511261352 1.4638012258 -0.2245923447 C -3.1684813603 0.4675101425 -1.1159867052 C -3.0668776096 -0.4301589411 -1.9128464868 C -2.4116687196 -1.2702015571 -2.7336943544 C -1.4593560129 -1.8560612666 -3.1895261816 C -0.1773042218 -2.2886068664 -3.1789729927 C 0.9258007582 -2.4483249718 -2.7339910956 C 2.0073105707 -2.4604137237 -1.9346671218 C 2.6636994514 -2.3072644918 -0.9123125561 C 3.0535095236 -1.7903969882 0.2870073093 C 3.1641268486 -1.0289888988 1.2659418125 C 2.9056977578 0.0206076467 2.0988106849 C 2.2764772427 0.7905930808 2.7793879065 18 # ORCA AIMD Position Step 811, t=811.00 fs, E_Pot=-685.23569877 Hartree, Unit is Angstrom C 1.3095516887 1.7163749636 3.0244123199 C 0.2513191927 2.2988545499 2.9601399246 C -0.9961090169 2.6903302818 2.5510476914 C -1.9217628738 2.7352954674 1.7528570391 C -2.5637636281 2.1586772855 0.7126812180 C -2.9553305853 1.4694887694 -0.2229626914 C -3.1721569421 0.4727252169 -1.1171549243 C -3.0672659849 -0.4234673179 -1.9158659116 C -2.4178922451 -1.2609268388 -2.7296628327 C -1.4549517602 -1.8488824013 -3.1894002870 C -0.1717259449 -2.2892416784 -3.1809182808 C 0.9302665888 -2.4439460200 -2.7324809718 C 1.9992744622 -2.4580995694 -1.9366993695 C 2.6723295882 -2.3078451861 -0.9056663118 C 3.0510552782 -1.7951764720 0.2843730839 C 3.1593962805 -1.0340583409 1.2654894479 C 2.9042375905 0.0150203147 2.0958764062 C 2.2754870114 0.7907733504 2.7773225698 18 # ORCA AIMD Position Step 812, t=812.00 fs, E_Pot=-685.23413726 Hartree, Unit is Angstrom C 1.3146283096 1.7094232541 3.0306087471 C 0.2501098521 2.2873483686 2.9599760676 C -0.9995535542 2.6789561181 2.5453441320 C -1.9214088422 2.7334498519 1.7506235461 C -2.5575737335 2.1630131200 0.7149120628 C -2.9595472359 1.4752710296 -0.2205662984 C -3.1758777205 0.4789952410 -1.1176635956 C -3.0677771083 -0.4168436816 -1.9192716684 C -2.4236453667 -1.2522415001 -2.7260525774 C -1.4505196892 -1.8417752972 -3.1891788810 C -0.1677007737 -2.2895758060 -3.1833481969 C 0.9356312990 -2.4399523529 -2.7310035658 C 1.9926044751 -2.4556953947 -1.9368488780 C 2.6800482430 -2.3085613097 -0.9001996250 C 3.0489560766 -1.7984838098 0.2831636541 C 3.1545305699 -1.0399429504 1.2634494430 C 2.9030575873 0.0080674285 2.0926722102 C 2.2740807266 0.7919942372 2.7753461838 18 # ORCA AIMD Position Step 813, t=813.00 fs, E_Pot=-685.23282366 Hartree, Unit is Angstrom C 1.3197069911 1.7022123838 3.0369128493 C 0.2479006941 2.2764175176 2.9598631371 C -1.0018488821 2.6674926068 2.5397507683 C -1.9207459233 2.7312408193 1.7485762967 C -2.5522794570 2.1669332019 0.7160692171 C -2.9637383506 1.4811344671 -0.2174174312 C -3.1796323173 0.4863604006 -1.1174728379 C -3.0685411718 -0.4100566003 -1.9228490556 C -2.4282439357 -1.2446198162 -2.7232775825 C -1.4464278340 -1.8344933727 -3.1886263424 C -0.1653753953 -2.2895204044 -3.1862414800 C 0.9415849403 -2.4363354306 -2.7297537175 C 1.9879777066 -2.4531320163 -1.9343745836 C 2.6863709566 -2.3095970797 -0.8967112460 C 3.0472602320 -1.8003931138 0.2833945223 C 3.1495615576 -1.0464632533 1.2600628798 C 2.9019356251 0.0000265106 2.0894174994 C 2.2726677436 0.7937825034 2.7732052644 18 # ORCA AIMD Position Step 814, t=814.00 fs, E_Pot=-685.23248674 Hartree, Unit is Angstrom C 1.3242967833 1.6950704772 3.0433185825 C 0.2448521891 2.2659497567 2.9597949399 C -1.0025698443 2.6558931325 2.5345890390 C -1.9199251268 2.7287679326 1.7466569482 C -2.5480393685 2.1703443837 0.7159607661 C -2.9679060235 1.4870114451 -0.2136144847 C -3.1834010247 0.4947542315 -1.1166389393 C -3.0696716318 -0.4028320386 -1.9263464111 C -2.4311850908 -1.2384028458 -2.7216418025 C -1.4429488390 -1.8268655163 -3.1875785129 C -0.1646371188 -2.2890346748 -3.1894901464 C 0.9476861248 -2.4330611524 -2.7289666811 C 1.9857975885 -2.4503888258 -1.9288893739 C 2.6910493377 -2.3110409822 -0.8955927390 C 3.0459676158 -1.8011556376 0.2848158695 C 3.1445320175 -1.0533101787 1.2557348276 C 2.9006175766 -0.0087641538 2.0863755803 C 2.2717126549 0.7955869252 2.7705955228 18 # ORCA AIMD Position Step 815, t=815.00 fs, E_Pot=-685.23331616 Hartree, Unit is Angstrom C 1.3278830779 1.6883386086 3.0498131645 C 0.2412421710 2.2558018498 2.9597943807 C -1.0014566128 2.6441428803 2.5300854839 C -1.9190451391 2.7261159702 1.7448382211 C -2.5449374691 2.1732508132 0.7145470281 C -2.9720899052 1.4927844195 -0.2093365212 C -3.1871568327 0.5040060125 -1.1153071643 C -3.0712418814 -0.3949086491 -1.9295160350 C -2.4321938783 -1.2337592171 -2.7213017357 C -1.4402410254 -1.8188142882 -3.1859554289 C -0.1651506880 -2.2881231925 -3.1929137876 C 0.9534397922 -2.4300778147 -2.7288712122 C 1.9861494764 -2.4474919515 -1.9203953692 C 2.6940720723 -2.3128832930 -0.8968210153 C 3.0450377083 -1.8011712150 0.2869451575 C 3.1394975800 -1.0600834724 1.2509856436 C 2.8988603877 -0.0179457796 2.0838160419 C 2.2716590808 0.7968640791 2.7672207075 18 # ORCA AIMD Position Step 816, t=816.00 fs, E_Pot=-685.23491179 Hartree, Unit is Angstrom C 1.3300171548 1.6823104806 3.0563699694 C 0.2374259958 2.2458259585 2.9599125189 C -0.9984683773 2.6322703494 2.5263351154 C -1.9181164030 2.7233499900 1.7431523792 C -2.5429812736 2.1757452796 0.7119352525 C -2.9763624335 1.4982995235 -0.2048268144 C -3.1908685589 0.5138593406 -1.1136947382 C -3.0732686938 -0.3860878783 -1.9321546533 C -2.4312442426 -1.2306639333 -2.7222473160 C -1.4383399757 -1.8103600571 -3.1837639189 C -0.1664235708 -2.2868262677 -3.1962861704 C 0.9583816547 -2.4273259915 -2.7296397252 C 1.9887716002 -2.4445132131 -1.9093100415 C 2.6956612208 -2.3150272607 -0.8999785484 C 3.0444065812 -1.8009300754 0.2891505331 C 3.1345248593 -1.0663508486 1.2463813562 C 2.8964682464 -0.0271780763 2.0819799501 C 2.2728524337 0.7971652607 2.7628487377 18 # ORCA AIMD Position Step 817, t=817.00 fs, E_Pot=-685.23647777 Hartree, Unit is Angstrom C 1.3304053419 1.6771681424 3.0629447468 C 0.2337871680 2.2358862868 2.9602244741 C -0.9937997576 2.6203448398 2.5232856777 C -1.9170463714 2.7205136457 1.7417042855 C -2.5421090002 2.1779911832 0.7083523054 C -2.9808228634 1.5033908826 -0.2003646616 C -3.1945067994 0.5240063827 -1.1120621645 C -3.0757061143 -0.3762651056 -1.9341364836 C -2.4285590627 -1.2288959924 -2.7243016570 C -1.4371519794 -1.8016138709 -3.1810940272 C -0.1678916351 -2.2852081262 -3.1993710076 C 0.9621532464 -2.4247462911 -2.7313513215 C 1.9930581456 -2.4415651492 -1.8964614015 C 2.6962620766 -2.3173117272 -0.9043005724 C 3.0440072459 -1.8009285517 0.2907796703 C 3.1296840804 -1.0717271682 1.2424395811 C 2.8933179331 -0.0361780775 2.0810496559 C 2.2754745242 0.7962163755 2.7573581970 18 # ORCA AIMD Position Step 818, t=818.00 fs, E_Pot=-685.23720187 Hartree, Unit is Angstrom C 1.3289799765 1.6729339356 3.0694766405 C 0.2306765590 2.2258759518 2.9608192387 C -0.9878453449 2.6084670409 2.5207571368 C -1.9156597140 2.7176190112 1.7406450091 C -2.5421972545 2.1802083256 0.7041204974 C -2.9855879093 1.5079031907 -0.1962331485 C -3.1980545237 0.5341377729 -1.1106758990 C -3.0784491274 -0.3654539567 -1.9354401161 C -2.4245852788 -1.2280570453 -2.7271428770 C -1.4364420285 -1.7927691925 -3.1781068746 C -0.1690294329 -2.2833353524 -3.2019610523 C 0.9645623103 -2.4222865690 -2.7339721544 C 1.9981107823 -2.4387914119 -1.8830259689 C 2.6965087084 -2.3195417065 -0.9087608889 C 3.0437900544 -1.8015808984 0.2912924593 C 3.1250385724 -1.0759405022 1.2395456229 C 2.8893761213 -0.0447674214 2.0811189780 C 2.2794980231 0.7939741268 2.7507675693 18 # ORCA AIMD Position Step 819, t=819.00 fs, E_Pot=-685.23674720 Hartree, Unit is Angstrom C 1.3259266918 1.6694556468 3.0758892337 C 0.2283610339 2.2157299458 2.9617899321 C -0.9811260557 2.5967551157 2.5184881272 C -1.9137422364 2.7146456304 1.7401329276 C -2.5430813339 2.1826459411 0.6996140086 C -2.9907779496 1.5117139704 -0.1926845767 C -3.2015113290 0.5439836690 -1.1097746637 C -3.0813471377 -0.3537846329 -1.9361523891 C -2.4199423537 -1.2276150012 -2.7303443749 C -1.4358432375 -1.7840852006 -3.1750171212 C -0.1694345489 -2.2812595776 -3.2039061061 C 0.9655966610 -2.4199078452 -2.7373638510 C 2.0028593144 -2.4363487431 -1.8703846317 C 2.6971428470 -2.3215261212 -0.9122201948 C 3.0437385860 -1.8031388514 0.2903805149 C 3.1206377414 -1.0788917073 1.2378779618 C 2.8847043172 -0.0528987551 2.0821795208 C 2.2846791805 0.7906442894 2.7432469322 18 # ORCA AIMD Position Step 820, t=820.00 fs, E_Pot=-685.23551175 Hartree, Unit is Angstrom C 1.3216586102 1.6664334729 3.0820986612 C 0.2269815206 2.2054380378 2.9632212836 C -0.9741930605 2.5853272462 2.5161972109 C -1.9110880079 2.7115532451 1.7403001502 C -2.5445899237 2.1855360944 0.6951907914 C -2.9964993968 1.5147532172 -0.1899066713 C -3.2048932282 0.5533494212 -1.1095358653 C -3.0842277705 -0.3414795589 -1.9364511736 C -2.4153322470 -1.2269813492 -2.7334388089 C -1.4349025791 -1.7758535140 -3.1720650460 C -0.1688843982 -2.2790062374 -3.2051297704 C 0.9654057919 -2.4175894372 -2.7413131254 C 2.0062490826 -2.4343845326 -1.8598802891 C 2.6988756530 -2.3231182923 -0.9136544437 C 3.0438801846 -1.8056385743 0.2880456567 C 3.1165156667 -1.0806843530 1.2373683268 C 2.8794534663 -0.0606626877 2.0841214597 C 2.2905947617 0.7866528947 2.7351078909 18 # ORCA AIMD Position Step 821, t=821.00 fs, E_Pot=-685.23433075 Hartree, Unit is Angstrom C 1.3167712522 1.6634598994 3.0880209992 C 0.2265225415 2.1950517617 2.9651763210 C -0.9675353071 2.5742893571 2.5136432364 C -1.9075518636 2.7082872832 1.7412120545 C -2.5465700486 2.1890683367 0.6911549486 C -3.0028236005 1.5170223139 -0.1879944308 C -3.2082333854 0.5621286448 -1.1100609750 C -3.0869104928 -0.3288374848 -1.9365903600 C -2.4114357136 -1.2255880359 -2.7359808690 C -1.4331575787 -1.7683544559 -3.1694777904 C -0.1673625051 -2.2765680585 -3.2056341573 C 0.9642798626 -2.4153318075 -2.7455580006 C 2.0074570302 -2.4330074011 -1.8525483257 C 2.7022044315 -2.3242573645 -0.9124182435 C 3.0442847809 -1.8089043219 0.2846032569 C 3.1126940447 -1.0815991516 1.2377312980 C 2.8738467745 -0.0682742357 2.0867456854 C 2.2966994641 0.7825904914 2.7267727999 18 # ORCA AIMD Position Step 822, t=822.00 fs, E_Pot=-685.23378003 Hartree, Unit is Angstrom C 1.3119742396 1.6600783032 3.0935790834 C 0.2268139266 2.1846887937 2.9676893082 C -0.9615110450 2.5637287007 2.5106734684 C -1.9030908413 2.7047863085 1.7428344073 C -2.5489065603 2.1933595198 0.6877235523 C -3.0097681477 1.5186088884 -0.1869263763 C -3.2115783263 0.5702988724 -1.1113751311 C -3.0892217771 -0.3162143481 -1.9368760507 C -2.4087965291 -1.2229677787 -2.7376098287 C -1.4302475620 -1.7618024259 -3.1674265720 C -0.1650451472 -2.2739092785 -3.2054945843 C 0.9626187041 -2.4131594168 -2.7498140532 C 2.0060842611 -2.4322599327 -1.8488766093 C 2.7072420960 -2.3249992096 -0.9084761972 C 3.0450565160 -1.8125932730 0.2806261595 C 3.1091894830 -1.0820345493 1.2385394563 C 2.8681503946 -0.0760293909 2.0897979206 C 2.3024004826 0.7791279268 2.7187251056 18 # ORCA AIMD Position Step 823, t=823.00 fs, E_Pot=-685.23376057 Hartree, Unit is Angstrom C 1.3080021703 1.6558464871 3.0987083628 C 0.2275639438 2.1745166641 2.9707625178 C -0.9563040202 2.5537065438 2.5072533265 C -1.8977907857 2.7009942816 1.7450195919 C -2.5515340104 2.1984376773 0.6850078188 C -3.0172854937 1.5196900442 -0.1865591425 C -3.2149848091 0.5779050645 -1.1134357458 C -3.0910064513 -0.3039948454 -1.9376366076 C -2.4077112086 -1.2188244874 -2.7381033396 C -1.4260265028 -1.7562902053 -3.1659861428 C -0.1622599265 -2.2709777470 -3.2048470869 C 0.9608904848 -2.4111188074 -2.7538001561 C 2.0022391816 -2.4321104158 -1.8487024328 C 2.7136492195 -2.3255195622 -0.9024813447 C 3.0463200309 -1.8162741478 0.2768348150 C 3.1060224911 -1.0824239299 1.2393256482 C 2.8626279123 -0.0842303480 2.0930211877 C 2.3071444302 0.7769073343 2.7114413762 18 # ORCA AIMD Position Step 824, t=824.00 fs, E_Pot=-685.23385048 Hartree, Unit is Angstrom C 1.3055060114 1.6503995422 3.1033619029 C 0.2284247712 2.1647196972 2.9743719228 C -0.9519047130 2.5442513684 2.5034746742 C -1.8918706689 2.6968677759 1.7475088017 C -2.5544382153 2.2042415961 0.6830147874 C -3.0252663085 1.5205216841 -0.1866440988 C -3.2185122001 0.5850415322 -1.1161512689 C -3.0921430475 -0.2925539205 -1.9391867245 C -2.4081667042 -1.2130738435 -2.7374112857 C -1.4206307298 -1.7517519322 -3.1651128624 C -0.1594182794 -2.2677195620 -3.2038655749 C 0.9595765939 -2.4092731478 -2.7572657824 C 1.9964711479 -2.4324665810 -1.8513103675 C 2.7207174701 -2.3260809509 -0.8956290886 C 3.0481979784 -1.8195231743 0.2739564653 C 3.1032182201 -1.0831492265 1.2396894127 C 2.8574839240 -0.0930982693 2.0962188671 C 2.3105120640 0.7764188542 2.7053065900 18 # ORCA AIMD Position Step 825, t=825.00 fs, E_Pot=-685.23380251 Hartree, Unit is Angstrom C 1.3049417386 1.6435068219 3.1075131410 C 0.2290882164 2.1554523513 2.9784793489 C -0.9481260054 2.5353520608 2.4995430483 C -1.8856660203 2.6923851109 1.7499545386 C -2.5576470087 2.2106410360 0.6816677806 C -3.0335605987 1.5214007559 -0.1868710521 C -3.2222201238 0.5918266918 -1.1194030093 C -3.0925463377 -0.2822028434 -1.9417894318 C -2.4098476401 -1.2058419199 -2.7356477619 C -1.4144721606 -1.7479677974 -3.1646508437 C -0.1569355373 -2.2640867409 -3.2027315023 C 0.9591016944 -2.4076868378 -2.7600239479 C 1.9895884975 -2.4332083912 -1.8556744977 C 2.7275682233 -2.3269741917 -0.8893440104 C 3.0507907560 -1.8220193329 0.2725707274 C 3.1008057546 -1.0844717039 1.2393809647 C 2.8528118274 -0.1026932176 2.0993123806 C 2.3122914306 0.7778920423 2.7005391655 18 # ORCA AIMD Position Step 826, t=826.00 fs, E_Pot=-685.23376440 Hartree, Unit is Angstrom C 1.3064838660 1.6351128959 3.1111524421 C 0.2293776739 2.1467963060 2.9830498916 C -0.9446561764 2.5269651292 2.4957400758 C -1.8795847125 2.6875431460 1.7519600138 C -2.5612135769 2.2174639260 0.6808425693 C -3.0420043564 1.5226276816 -0.1869219723 C -3.2261588412 0.5983793843 -1.1230717443 C -3.0921764791 -0.2731532564 -1.9456210952 C -2.4122156357 -1.1974182192 -2.7330564968 C -1.4081603562 -1.7446063991 -3.1643678446 C -0.1551448549 -2.2600493162 -3.2015995861 C 0.9597625795 -2.4064151511 -2.7619757523 C 1.9824631735 -2.4342160955 -1.8607132313 C 2.7333603279 -2.3284482758 -0.8849419059 C 3.0541517834 -1.8236210751 0.2729735438 C 3.0988157950 -1.0864902713 1.2383506138 C 2.8485716962 -0.1128704003 2.1023687534 C 2.3125135411 0.7812363902 2.6971517451 18 # ORCA AIMD Position Step 827, t=827.00 fs, E_Pot=-685.23396175 Hartree, Unit is Angstrom C 1.3099846302 1.6253547168 3.1142903074 C 0.2293024725 2.1387429124 2.9880636404 C -0.9411364641 2.5190292361 2.4923695789 C -1.8740480651 2.6823579388 1.7531328511 C -2.5651946854 2.2245305323 0.6804060852 C -3.0504439098 1.5244562329 -0.1865272728 C -3.2303630435 0.6047871662 -1.1270636678 C -3.0910433660 -0.2654819438 -1.9507403302 C -2.4146265139 -1.1881900430 -2.7299563042 C -1.4023824053 -1.7412896134 -3.1640058452 C -0.1542291238 -2.2556060445 -3.2005683537 C 0.9616693065 -2.4054929731 -2.7631293654 C 1.9758833199 -2.4353910353 -1.8654745280 C 2.7374446402 -2.3306532511 -0.8833731796 C 3.0582706497 -1.8244117225 0.2750866275 C 3.0972735694 -1.0891276123 1.2367604942 C 2.8446077267 -0.1232964208 2.1055793935 C 2.3114446888 0.7860505186 2.6949625126 18 # ORCA AIMD Position Step 828, t=828.00 fs, E_Pot=-685.23443086 Hartree, Unit is Angstrom C 1.3149946610 1.6145499451 3.1169610205 C 0.2290569021 2.1311977889 2.9935179659 C -0.9372507481 2.5114827781 2.4896939919 C -1.8694142634 2.6768583369 1.7531489446 C -2.5696348171 2.2316758761 0.6802449756 C -3.0587564210 1.5270591546 -0.1855101153 C -3.2348439381 0.6110921523 -1.1313214676 C -3.0892091371 -0.2591189471 -1.9570722295 C -2.4164429930 -1.1785793599 -2.7266895387 C -1.3977831477 -1.7376578107 -3.1633277971 C -0.1541875335 -2.2507853627 -3.1996623031 C 0.9647161707 -2.4049286804 -2.7635999626 C 1.9704692222 -2.4366695479 -1.8692423735 C 2.7394401900 -2.3336079589 -0.8850916341 C 3.0630666298 -1.8247014231 0.2784414683 C 3.0961947988 -1.0921437150 1.2349602244 C 2.8406989889 -0.1335138566 2.1092068675 C 2.3095361735 0.7916915546 2.6936469465 18 # ORCA AIMD Position Step 829, t=829.00 fs, E_Pot=-685.23505955 Hartree, Unit is Angstrom C 1.3208374531 1.6031562018 3.1192299786 C 0.2289670560 2.1240064303 2.9994216227 C -0.9328052077 2.5042812385 2.4878773797 C -1.8659042630 2.6710767679 1.7518166949 C -2.5745582338 2.2387653434 0.6802804640 C -3.0668628888 1.5305065564 -0.1838134197 C -3.2395876203 0.6172910381 -1.1358251487 C -3.0867865733 -0.2538534612 -1.9644098428 C -2.4171221547 -1.1689868119 -2.7235832689 C -1.3948657705 -1.7334269936 -3.1621529273 C -0.1548439789 -2.2456417887 -3.1988343824 C 0.9685929007 -2.4047001333 -2.7635946152 C 1.9666304181 -2.4380219220 -1.8715779862 C 2.7392513748 -2.3372027592 -0.8900380117 C 3.0684038975 -1.8249687499 0.2822614525 C 3.0955833358 -1.0951937766 1.2334165936 C 2.8366156690 -0.1430393893 2.1135128756 C 2.3073520537 0.7973866885 2.6928122366 18 # ORCA AIMD Position Step 830, t=830.00 fs, E_Pot=-685.23573881 Hartree, Unit is Angstrom C 1.3267236724 1.5917064426 3.1211983990 C 0.2294045733 2.1169948191 3.0057841926 C -0.9277804860 2.4974055477 2.4869458562 C -1.8635460911 2.6650420742 1.7491215906 C -2.5799696213 2.2456997532 0.6804672067 C -3.0747337886 1.5347630576 -0.1815032072 C -3.2445551745 0.6233441590 -1.1405840804 C -3.0839341746 -0.2493550345 -1.9724353522 C -2.4162728122 -1.1597514904 -2.7209168088 C -1.3939259329 -1.7284243303 -3.1603773501 C -0.1558944482 -2.2402444818 -3.1979787119 C 0.9728401321 -2.4047587883 -2.7633791620 C 1.9645451990 -2.4394520832 -1.8723397127 C 2.7370465816 -2.3412303111 -0.8977130556 C 3.0741149204 -1.8257556051 0.2856324390 C 3.0954284724 -1.0979091057 1.2326116233 C 2.8321731522 -0.1514586256 2.1186988835 C 2.3054895315 0.8023545694 2.6920671269 18 # ORCA AIMD Position Step 831, t=831.00 fs, E_Pot=-685.23643632 Hartree, Unit is Angstrom C 1.3318815485 1.5807293276 3.1229982501 C 0.2307028428 2.1100082572 3.0126070785 C -0.9223476995 2.4908661662 2.4867764142 C -1.8621596855 2.6587753341 1.7452366887 C -2.5858611096 2.2524107434 0.6807832457 C -3.0823821812 1.5397085591 -0.1787469619 C -3.2496873117 0.6291860303 -1.1456269093 C -3.0808448033 -0.2452107415 -1.9807569362 C -2.4136870250 -1.1511232623 -2.7188991445 C -1.3950220440 -1.7226031676 -3.1579843498 C -0.1569768072 -2.2346668258 -3.1969547195 C 0.9769319898 -2.4050377169 -2.7632347535 C 1.9641514448 -2.4409957966 -1.8716813982 C 2.7332234331 -2.3454270200 -0.9072890456 C 3.0800269166 -1.8275332430 0.2877163197 C 3.0957046547 -1.1000011293 1.2329106946 C 2.8272671535 -0.1584928937 2.1248688657 C 2.3044983146 0.8059181789 2.6910845436 18 # ORCA AIMD Position Step 832, t=832.00 fs, E_Pot=-685.23709702 Hartree, Unit is Angstrom C 1.3356749225 1.5706802896 3.1247730616 C 0.2330803392 2.1029412545 3.0198715497 C -0.9168221310 2.4846975972 2.4871286560 C -1.8613804591 2.6522913133 1.7405061643 C -2.5922261126 2.2588532154 0.6812067418 C -3.0898578107 1.5451575920 -0.1757871972 C -3.2549108523 0.6347515806 -1.1509828437 C -3.0777292287 -0.2409820403 -1.9889553762 C -2.4093478614 -1.1432395230 -2.7176585878 C -1.3979667186 -1.7160516516 -3.1550381113 C -0.1577443981 -2.2289703353 -3.1956180243 C 0.9803521514 -2.4054612917 -2.7634108310 C 1.9651549727 -2.4427137848 -1.8700409075 C 2.7283577593 -2.3495204123 -0.9177283132 C 3.0859890079 -1.8305805886 0.2879402466 C 3.0963755238 -1.1013528339 1.2344590457 C 2.8218964664 -0.1640410660 2.1320066779 C 2.3047997504 0.8075977840 2.6896538097 18 # ORCA AIMD Position Step 833, t=833.00 fs, E_Pot=-685.23749390 Hartree, Unit is Angstrom C 1.3377080473 1.5618694616 3.1266535150 C 0.2365894729 2.0957633638 3.0275309693 C -0.9115983554 2.4789437220 2.4876961101 C -1.8607245425 2.6456039025 1.7353869224 C -2.5990672878 2.2649904768 0.6817046060 C -3.0972302186 1.5508972964 -0.1729011965 C -3.2601476147 0.6399910747 -1.1566645556 C -3.0747914028 -0.2362560221 -1.9966379775 C -2.4034466923 -1.1361062397 -2.7172205484 C -1.4023283635 -1.7089893887 -3.1516885411 C -0.1579381620 -2.2231973084 -3.1938436245 C 0.9826788276 -2.4059561500 -2.7640911135 C 1.9670587398 -2.4446863678 -1.8680891746 C 2.7231500256 -2.3532572425 -0.9278988959 C 3.0918815404 -1.8349144834 0.2861165947 C 3.0974010477 -1.1020709476 1.2371115021 C 2.8161674963 -0.1682007565 2.1399714321 C 2.3066181524 0.8071865533 2.6877188536 18 # ORCA AIMD Position Step 834, t=834.00 fs, E_Pot=-685.23733536 Hartree, Unit is Angstrom C 1.3378878542 1.5544239837 3.1287324139 C 0.2410901352 2.0885251526 3.0355090250 C -0.9070683470 2.4736458070 2.4881640993 C -1.8596679529 2.6387256595 1.7303785985 C -2.6063997439 2.2707928100 0.6822272698 C -3.1045753967 1.5567163586 -0.1703595017 C -3.2653257089 0.6448880556 -1.1626625735 C -3.0722088699 -0.2306994864 -2.0034821223 C -2.3963759634 -1.1295807924 -2.7175030597 C -1.4074661296 -1.7017560570 -3.1481566183 C -0.1574221294 -2.2173624556 -3.1915509564 C 0.9836255593 -2.4064626531 -2.7653754995 C 1.9692499194 -2.4469990335 -1.8666276923 C 2.7183361201 -2.3564334942 -0.9367042500 C 3.0976220079 -1.8402891825 0.2824477128 C 3.0987421133 -1.1024744824 1.2404599171 C 2.8102929750 -0.1712737398 2.1485004222 C 2.3099383948 0.8047865927 2.6853986560 18 # ORCA AIMD Position Step 835, t=835.00 fs, E_Pot=-685.23647920 Hartree, Unit is Angstrom C 1.3364398526 1.5482690648 3.1310559060 C 0.2462429366 2.0813661034 3.0437002381 C -0.9035399495 2.4688234933 2.4882734456 C -1.8577362880 2.6316711878 1.7259378366 C -2.6142465650 2.2762329198 0.6827163629 C -3.1119654201 1.5624299655 -0.1684020561 C -3.2703891003 0.6494764768 -1.1689242308 C -3.0701090943 -0.2240958091 -2.0092788090 C -2.3887072225 -1.1233791454 -2.7183167239 C -1.4125788125 -1.6947799905 -3.1447234807 C -0.1562170975 -2.2114533103 -3.1887138583 C 0.9830798399 -2.4069424325 -2.7672782828 C 1.9711148331 -2.4497323788 -1.8664382515 C 2.7145802278 -2.3589052010 -0.9432288452 C 3.1031604760 -1.8462655565 0.2774465582 C 3.1003649460 -1.1030208592 1.2439197443 C 2.8045774505 -0.1737606829 2.1572209625 C 2.3145049734 0.8008090039 2.6829816529 18 # ORCA AIMD Position Step 836, t=836.00 fs, E_Pot=-685.23520176 Hartree, Unit is Angstrom C 1.3338661625 1.5431602755 3.1336251033 C 0.2515275176 2.0745033893 3.0519791876 C -0.9011820500 2.4644689688 2.4878616204 C -1.8545811696 2.6244497671 1.7224039974 C -2.6226261116 2.2812894957 0.6831229499 C -3.1194614608 1.5678948488 -0.1672179736 C -3.2753067485 0.6538577824 -1.1753430736 C -3.0685534406 -0.2163731161 -2.0139543775 C -2.3811204599 -1.1171092237 -2.7193967068 C -1.4168075022 -1.6885279450 -3.1416928608 C -0.1544939507 -2.2054307541 -3.1853698832 C 0.9811052634 -2.4073853208 -2.7697330682 C 1.9721876958 -2.4529444127 -1.8681134472 C 2.7123419939 -2.3606050498 -0.9468896065 C 3.1084790576 -1.8523106256 0.2717978674 C 3.1022402019 -1.1042057492 1.2468650722 C 2.7993956702 -0.1763232991 2.1656769370 C 2.3198709513 0.7959085166 2.6808882807 18 # ORCA AIMD Position Step 837, t=837.00 fs, E_Pot=-685.23407264 Hartree, Unit is Angstrom C 1.3308512000 1.5387364683 3.1364099758 C 0.2562986212 2.0682111603 3.0602029614 C -0.8999864594 2.4605396462 2.4868989920 C -1.8500398405 2.6170716238 1.7199453970 C -2.6315378426 2.2859469331 0.6834243183 C -3.1271091054 1.5730111873 -0.1669437961 C -3.2800775080 0.6582094973 -1.1817468087 C -3.0675399523 -0.2075993781 -2.0175712873 C -2.3742903508 -1.1103513996 -2.7204571021 C -1.4193599249 -1.6834308982 -3.1393479580 C -0.1525664749 -2.1992364063 -3.1816172475 C 0.9779318116 -2.4078127164 -2.7726158921 C 1.9722791316 -2.4566586249 -1.8718932883 C 2.7117762948 -2.3615447547 -0.9475570759 C 3.1135817955 -1.8579015484 0.2662214109 C 3.1043428772 -1.1064609429 1.2487493046 C 2.7951443917 -0.1797029746 2.1733776852 C 2.3254893080 0.7908665856 2.6795989862 18 # ORCA AIMD Position Step 838, t=838.00 fs, E_Pot=-685.23374218 Hartree, Unit is Angstrom C 1.3281275708 1.5346049118 3.1393647241 C 0.2598766234 2.0627818247 3.0682239814 C -0.8997658743 2.4569633851 2.4854958231 C -1.8441727837 2.6095476153 1.7185253781 C -2.6409417794 2.2901961725 0.6836419979 C -3.1349318972 1.5777217714 -0.1676599677 C -3.2847309668 0.6627775435 -1.1879003336 C -3.0670105690 -0.1979691192 -2.0203089827 C -2.3687535396 -1.1027524418 -2.7212603004 C -1.4196631829 -1.6798003286 -3.1378943075 C -0.1508437111 -2.1928044657 -3.1776088325 C 0.9739289622 -2.4082774723 -2.7757581257 C 1.9715247824 -2.4608524868 -1.8776067891 C 2.7126970856 -2.3618148493 -0.9455817255 C 3.1184891706 -1.8625996729 0.2613586615 C 3.1066490058 -1.1100872466 1.2491932865 C 2.7921824756 -0.1845930056 2.1798651349 C 2.3308303586 0.7864248910 2.6795619565 18 # ORCA AIMD Position Step 839, t=839.00 fs, E_Pot=-685.23450576 Hartree, Unit is Angstrom C 1.3263168640 1.5304320795 3.1424421838 C 0.2616762567 2.0584705185 3.0759044601 C -0.9001730301 2.4536464723 2.4838946464 C -1.8372729961 2.6018974723 1.7179000542 C -2.6507488883 2.2940283129 0.6838410785 C -3.1429239554 1.5820131854 -0.1693866865 C -3.2893202580 0.6678513563 -1.1935209652 C -3.0668697152 -0.1877720572 -2.0224303897 C -2.3647785202 -1.0941265286 -2.7216835352 C -1.4175049384 -1.6777441544 -3.1374090147 C -0.1497626836 -2.1860832120 -3.1735328873 C 0.9695595893 -2.4088559231 -2.7789692507 C 1.9703385355 -2.4654594659 -1.8847189905 C 2.7146352943 -2.3615679534 -0.9417118282 C 3.1232286271 -1.8661034490 0.2576911515 C 3.1091327943 -1.1152117284 1.2480326165 C 2.7907567229 -0.1914805622 2.1847970474 C 2.3355016119 0.7831018936 2.6810879163 18 # ORCA AIMD Position Step 840, t=840.00 fs, E_Pot=-685.23609392 Hartree, Unit is Angstrom C 1.3257840629 1.5260251138 3.1456020561 C 0.2613440979 2.0554295611 3.0831320262 C -0.9007509660 2.4504858411 2.4824367542 C -1.8298349497 2.5941530373 1.7176509595 C -2.6608221654 2.2974286088 0.6841198095 C -3.1510480239 1.5859160379 -0.1720793828 C -3.2939133209 0.6737229127 -1.1983179563 C -3.0670041135 -0.1773459916 -2.0242341757 C -2.3622943473 -1.0845154690 -2.7217571932 C -1.4131136346 -1.6771175402 -3.1378141600 C -0.1496981849 -2.1790544839 -3.1695871135 C 0.9653161129 -2.4096371728 -2.7820566905 C 1.9692930363 -2.4703784203 -1.8924731725 C 2.7169621426 -2.3609936111 -0.9369214896 C 3.1278257763 -1.8682842815 0.2554762872 C 3.1117661760 -1.1217702634 1.2453407082 C 2.7909420993 -0.2005046684 2.1880198698 C 2.3393332520 0.7810424192 2.6842699611 18 # ORCA AIMD Position Step 841, t=841.00 fs, E_Pot=-685.23772828 Hartree, Unit is Angstrom C 1.3265480901 1.5213733474 3.1488178220 C 0.2588566231 2.0536595494 3.0898349015 C -0.9010111482 2.4473839223 2.4815031154 C -1.8224775138 2.5863560845 1.7172586598 C -2.6709943026 2.3003729355 0.6845865176 C -3.1592410309 1.5895072437 -0.1756272058 C -3.2985826581 0.6806346767 -1.2020468613 C -3.0673008243 -0.1670137433 -2.0260038216 C -2.3609169435 -1.0741775068 -2.7216518006 C -1.4071317868 -1.6775353754 -3.1388943319 C -0.1508683587 -2.1717498412 -3.1659436841 C 0.9616443429 -2.4107048846 -2.7848540848 C 1.9689745891 -2.4754923241 -1.9000641027 C 2.7190351054 -2.3602844738 -0.9322070615 C 3.1322975589 -1.8692092069 0.2547008506 C 3.1145216333 -1.1295123761 1.2414242600 C 2.7926210035 -0.2114105702 2.1896004026 C 2.3424067218 0.7799675938 2.6889579567 18 # ORCA AIMD Position Step 842, t=842.00 fs, E_Pot=-685.23861156 Hartree, Unit is Angstrom C 1.3282905536 1.5166394780 3.1520778910 C 0.2545351734 2.0530003042 3.0959942101 C -0.9005319839 2.4442625418 2.4814372538 C -1.8158303759 2.5785458993 1.7161963998 C -2.6810925553 2.3028283014 0.6853391751 C -3.1674254388 1.5929119524 -0.1798567294 C -3.3033936537 0.6887271246 -1.2045703659 C -3.0676672306 -0.1570228917 -2.0279575222 C -2.3600669679 -1.0635061040 -2.7216241612 C -1.4004865987 -1.6784465471 -3.1403525601 C -0.1532580621 -2.1642590239 -3.1627180288 C 0.9588695478 -2.4121203219 -2.7872399525 C 1.9698655123 -2.4806869393 -1.9067934608 C 2.7203174694 -2.3596065624 -0.9284103316 C 3.1366473820 -1.8691397007 0.2550657738 C 3.1173730504 -1.1380300767 1.2367946786 C 2.7955196783 -0.2236206161 2.1897975364 C 2.3450100629 0.7792515063 2.6948025939 18 # ORCA AIMD Position Step 843, t=843.00 fs, E_Pot=-685.23841823 Hartree, Unit is Angstrom C 1.3304562663 1.5121015955 3.1553830788 C 0.2489722032 2.0531656040 3.1016430726 C -0.8990618276 2.4410789113 2.4824601160 C -1.8104093655 2.5707484713 1.7140384399 C -2.6909639956 2.3047517739 0.6864471444 C -3.1755194282 1.5962993320 -0.1845446547 C -3.3083915936 0.6980042611 -1.2058969613 C -3.0680428951 -0.1475044468 -2.0302125654 C -2.3591222731 -1.0529265048 -2.7219465855 C -1.3942136785 -1.6792373876 -3.1418799697 C -0.1565926934 -2.1567315589 -3.1599515239 C 0.9571557612 -2.4139119444 -2.7891477082 C 1.9722680594 -2.4858661952 -1.9121719029 C 2.7204521207 -2.3590753387 -0.9261076154 C 3.1408631350 -1.8684983932 0.2560232855 C 3.1202997199 -1.1468084641 1.2321075800 C 2.7992809849 -0.2363821664 2.1889881928 C 2.3475414846 0.7780841049 2.7013486113 18 # ORCA AIMD Position Step 844, t=844.00 fs, E_Pot=-685.23745881 Hartree, Unit is Angstrom C 1.3324179298 1.5080644341 3.1587334124 C 0.2429096135 2.0538025069 3.1068580806 C -0.8965936153 2.4378367480 2.4846062600 C -1.8065260081 2.5629681112 1.7105399441 C -2.7004818564 2.3060954050 0.6879498611 C -3.1834463068 1.5998726726 -0.1894313931 C -3.3135949699 0.7083200388 -1.2061973236 C -3.0683952692 -0.1384703679 -2.0327794087 C -2.3575600530 -1.0427918771 -2.7228394446 C -1.3892892466 -1.6793352634 -3.1432135719 C -0.1603737079 -2.1493640620 -3.1576162761 C 0.9565085096 -2.4160702119 -2.7905552966 C 1.9762747561 -2.4909613917 -1.9159662723 C 2.7192870935 -2.3587465272 -0.9255631855 C 3.1449171436 -1.8678072381 0.2568538266 C 3.1232876013 -1.1552969761 1.2280780434 C 2.8035390691 -0.2489198655 2.1875882381 C 2.3503894327 0.7756569000 2.7081382962 18 # ORCA AIMD Position Step 845, t=845.00 fs, E_Pot=-685.23645554 Hartree, Unit is Angstrom C 1.3336288574 1.5047786160 3.1621150043 C 0.2371126333 2.0545537229 3.1117423556 C -0.8933893915 2.4345875523 2.4876986779 C -1.8042400000 2.5551853509 1.7056809233 C -2.7095474917 2.3068145962 0.6898593221 C -3.1911402173 1.6038512261 -0.1942413450 C -3.3189924657 0.7193897030 -1.2057873498 C -3.0687175831 -0.1298302309 -2.0355736404 C -2.3550447046 -1.0333194684 -2.7244314344 C -1.3864905494 -1.6782894664 -3.1441701494 C -0.1639678381 -2.1423769754 -3.1556308731 C 0.9568032631 -2.4185513675 -2.7914734972 C 1.9817740091 -2.4959336990 -1.9182019633 C 2.7168673444 -2.3586189337 -0.9267459205 C 3.1487709432 -1.8675925525 0.2568026017 C 3.1263302318 -1.1629986395 1.2253662207 C 2.8079714829 -0.2605489632 2.1859927369 C 2.3538402686 0.7713090096 2.7147903403 18 # ORCA AIMD Position Step 846, t=846.00 fs, E_Pot=-685.23607861 Hartree, Unit is Angstrom C 1.3337369966 1.5023834835 3.1654901757 C 0.2322645962 2.0551047388 3.1164075145 C -0.8899396770 2.4314218323 2.4913722617 C -1.8033724699 2.5473669983 1.6996625668 C -2.7180915874 2.3068706335 0.6921581732 C -3.1985473475 1.6084527743 -0.1986986092 C -3.3245461857 0.7308263362 -1.2050879809 C -3.0690206706 -0.1214255071 -2.0384411185 C -2.3514692130 -1.0245664492 -2.7267443229 C -1.3862907976 -1.6758265793 -3.1446617012 C -0.1667318460 -2.1359829402 -3.1538853829 C 0.9578338406 -2.4212869019 -2.7919303072 C 1.9884769277 -2.5007740839 -1.9191376280 C 2.7134072774 -2.3586465197 -0.9293759998 C 3.1523810306 -1.8682712662 0.2552490586 C 3.1294317588 -1.1695702734 1.2244396117 C 2.8123272052 -0.2707325440 2.1845399555 C 2.3580170170 0.7646143466 2.7210464619 18 # ORCA AIMD Position Step 847, t=847.00 fs, E_Pot=-685.23655096 Hartree, Unit is Angstrom C 1.3326412299 1.5008749675 3.1687909838 C 0.2289019350 2.0552140209 3.1209541605 C -0.8868826898 2.4284528587 2.4951340002 C -1.8035618335 2.5394784465 1.6928631017 C -2.7260658812 2.3062402167 0.6948105553 C -3.2056288029 1.6138752638 -0.2025446822 C -3.3301967273 0.7421800241 -1.2045788819 C -3.0693221809 -0.1130742079 -2.0411969534 C -2.3469616255 -1.0164273700 -2.7296876081 C -1.3888016681 -1.6718769523 -3.1446962467 C -0.1681239276 -2.1303589754 -3.1522625711 C 0.9593619002 -2.4241924067 -2.7919565841 C 1.9959458356 -2.5055026301 -1.9192313396 C 2.7092544083 -2.3587550700 -0.9329932424 C 3.1557074604 -1.8700530590 0.2518681328 C 3.1326091343 -1.1749043137 1.2254529610 C 2.8164337574 -0.2791008553 2.1834978362 C 2.3628534211 0.7554268031 2.7267913727 18 # ORCA AIMD Position Step 848, t=848.00 fs, E_Pot=-685.23754830 Hartree, Unit is Angstrom C 1.3304934977 1.5001075590 3.1719240684 C 0.2273543805 2.0547347883 3.1254500676 C -0.8848782370 2.4257929296 2.4984562829 C -1.8043422878 2.5314974481 1.6857703299 C -2.7334438208 2.3049207806 0.6977633195 C -3.2123649180 1.6202690797 -0.2055687361 C -3.3358722062 0.7530005390 -1.2047287712 C -3.0696405762 -0.1046055456 -2.0436594853 C -2.3418655775 -1.0086507498 -2.7330717308 C -1.3937390501 -1.6665887048 -3.1443707728 C -0.1678087977 -2.1256151179 -3.1506591154 C 0.9611555737 -2.4271800689 -2.7915822519 C 2.0036492418 -2.5101645796 -1.9190807866 C 2.7048439511 -2.3588581754 -0.9370252671 C 3.1587203191 -1.8728856698 0.2467175369 C 3.1358909065 -1.1791648777 1.2281924493 C 2.8202002574 -0.2854622322 2.1830503714 C 2.3681070859 0.7438783190 2.7320508893 18 # ORCA AIMD Position Step 849, t=849.00 fs, E_Pot=-685.23846668 Hartree, Unit is Angstrom C 1.3276535305 1.4998203675 3.1747889197 C 0.2277133722 2.0536239116 3.1299150506 C -0.8844898652 2.4235259357 2.5008664217 C -1.8052230405 2.5234242303 1.6789091769 C -2.7402232183 2.3029327281 0.7009522267 C -3.2187646433 1.6277134277 -0.2076385501 C -3.3414980831 0.7629051549 -1.2059318026 C -3.0699885409 -0.0958839553 -2.0456805382 C -2.3366937836 -1.0008695624 -2.7366329884 C -1.4004598362 -1.6603051776 -3.1438555963 C -0.1657042168 -2.1217816736 -3.1489985612 C 0.9630168992 -2.4301695070 -2.7908373762 C 2.0110383611 -2.5148244812 -1.9193340875 C 2.7006342611 -2.3588735691 -0.9408817784 C 3.1614077415 -1.8764724220 0.2402336161 C 3.1393147577 -1.1827516469 1.2321084854 C 2.8236208556 -0.2898153970 2.1832858862 C 2.3734012527 0.7303477592 2.7369748544 18 # ORCA AIMD Position Step 850, t=850.00 fs, E_Pot=-685.23889130 Hartree, Unit is Angstrom C 1.3246351077 1.4996720704 3.1772871677 C 0.2298132622 2.0519466204 3.1343081255 C -0.8860739342 2.4216870919 2.5020327064 C -1.8057777043 2.5152735957 1.6727517901 C -2.7464136923 2.3003253220 0.7043256027 C -3.2248675782 1.6361962231 -0.2087322721 C -3.3470165157 0.7716501645 -1.2084388408 C -3.0703702073 -0.0868302216 -2.0471736915 C -2.3320610509 -0.9926453534 -2.7400719569 C -1.4080527909 -1.6535172552 -3.1433720775 C -0.1619810016 -2.1188069547 -3.1472410287 C 0.9648130645 -2.4331011984 -2.7897435129 C 2.0176280196 -2.5195528637 -1.9205893159 C 2.6970320195 -2.3587440895 -0.9440582715 C 3.1637805817 -1.8803593206 0.2331084348 C 3.1429197121 -1.1861948639 1.2364678938 C 2.8267739742 -0.2923475528 2.1841785382 C 2.3782713212 0.7154069961 2.7418204532 18 # ORCA AIMD Position Step 851, t=851.00 fs, E_Pot=-685.23884694 Hartree, Unit is Angstrom C 1.3220167916 1.4992914327 3.1793420649 C 0.2332682783 2.0498581996 3.1385283769 C -0.8897324619 2.4202545620 2.5018059234 C -1.8056938334 2.5070790506 1.6676692401 C -2.7520306799 2.2971754718 0.7078545830 C -3.2307504285 1.6456038169 -0.2089557329 C -3.3523917932 0.7791662423 -1.2123229882 C -3.0707780486 -0.0774322028 -2.0481300697 C -2.3285765814 -0.9835405682 -2.7430998698 C -1.4155074425 -1.6467683731 -3.1431504262 C -0.1570074749 -2.1165768442 -3.1453845657 C 0.9664759557 -2.4359413383 -2.7883224417 C 2.0230829678 -2.5244118626 -1.9232777162 C 2.6943211330 -2.3584490465 -0.9462351933 C 3.1658730614 -1.8840352088 0.2261481454 C 3.1467387258 -1.1900345668 1.2405041977 C 2.8298205524 -0.2934348957 2.1855818790 C 2.3822218727 0.6997585244 2.7469207722 18 # ORCA AIMD Position Step 852, t=852.00 fs, E_Pot=-685.23870330 Hartree, Unit is Angstrom C 1.3203654196 1.4983203996 3.1809029774 C 0.2375338148 2.0475773868 3.1424245511 C -0.8952903529 2.4191520379 2.5002421934 C -1.8048246335 2.4988871074 1.6638796911 C -2.7570776568 2.2935861458 0.7115508430 C -3.2365221942 1.6557247416 -0.2085404031 C -3.3576184282 0.7855766861 -1.2174605441 C -3.0711890123 -0.0677546668 -2.0486278952 C -2.3267224725 -0.9732087751 -2.7454942877 C -1.4218958194 -1.6405493993 -3.1433811513 C -0.1512825455 -2.1149341722 -3.1434622322 C 0.9680003532 -2.4386822062 -2.7865973039 C 2.0272715832 -2.5294376738 -1.9275804556 C 2.6926171324 -2.3580181735 -0.9473409527 C 3.1677368242 -1.8870332809 0.2201150355 C 3.1507877194 -1.1947054290 1.2435765669 C 2.8329880776 -0.2936054350 2.1872366281 C 2.3847719825 0.6841617921 2.7526480309 18 # ORCA AIMD Position Step 853, t=853.00 fs, E_Pot=-685.23884667 Hartree, Unit is Angstrom C 1.3201530205 1.4964573948 3.1819458813 C 0.2420035922 2.0453444767 3.1458146768 C -0.9023116186 2.4182595443 2.4976005862 C -1.8032169269 2.4907554528 1.6614200788 C -2.7615323625 2.2896823848 0.7154698653 C -3.2423120168 1.6662679827 -0.2078182340 C -3.3627258928 0.7911813313 -1.2235446259 C -3.0715683924 -0.0579363097 -2.0488266287 C -2.3267359079 -0.9614881924 -2.7471513642 C -1.4265396226 -1.6351936497 -3.1441652750 C -0.1453624759 -2.1137051958 -3.1415351374 C 0.9694254005 -2.4413379552 -2.7845994608 C 2.0302825681 -2.5346276590 -1.9333953468 C 2.6918590099 -2.3575294697 -0.9475575738 C 3.1694285904 -1.8890052318 0.2156084281 C 3.1550610657 -1.2004613702 1.2452702893 C 2.8365347241 -0.2934624867 2.1888088044 C 2.3855073472 0.6693400082 2.7593590459 18 # ORCA AIMD Position Step 854, t=854.00 fs, E_Pot=-685.23937596 Hartree, Unit is Angstrom C 1.3216719820 1.4935073186 3.1824718257 C 0.2461233398 2.0433693631 3.1485113216 C -0.9101414789 2.4174308373 2.4943202371 C -1.8011154757 2.4827490246 1.6601394525 C -2.7653501767 2.2855947186 0.7196942397 C -3.2482543262 1.6769018395 -0.2071751300 C -3.3677759156 0.7964186236 -1.2301233350 C -3.0718741525 -0.0481765758 -2.0489500990 C -2.3285278868 -0.9484722914 -2.7481235196 C -1.4291201676 -1.6308011651 -3.1454785798 C -0.1397920634 -2.1127184985 -3.1396790136 C 0.9708026817 -2.4439375539 -2.7823754839 C 2.0323961481 -2.5399411406 -1.9403593795 C 2.6918435918 -2.3570951103 -0.9472712516 C 3.1709981910 -1.8897639769 0.2129778512 C 3.1595340439 -1.2073430575 1.2454499233 C 2.8407016444 -0.2935783387 2.1899555956 C 2.3841322081 0.6558699407 2.7673287677 18 # ORCA AIMD Position Step 855, t=855.00 fs, E_Pot=-685.24004412 Hartree, Unit is Angstrom C 1.3249674342 1.4894186063 3.1825055850 C 0.2494959074 2.0417854913 3.1503438001 C -0.9179796845 2.4165108843 2.4909687858 C -1.7989311041 2.4749357020 1.6597248639 C -2.7684806581 2.2814394694 0.7243043969 C -3.2544660824 1.6872996958 -0.2069843699 C -3.3728541465 0.8017981822 -1.2366729899 C -3.0720703294 -0.0386980506 -2.0492484835 C -2.3316821896 -0.9345178161 -2.7486204477 C -1.4296935033 -1.6272246400 -3.1471707020 C -0.1350460765 -2.1118271748 -3.1379696114 C 0.9721613173 -2.4465099993 -2.7799930223 C 2.0340222953 -2.5453044259 -1.9479283739 C 2.6922907516 -2.3568391533 -0.9469699469 C 3.1724768386 -1.8893118143 0.2122677229 C 3.1641656130 -1.2151790270 1.2442680707 C 2.8456524435 -0.2943710733 2.1904129347 C 2.3805280734 0.6440710300 2.7766809681 18 # ORCA AIMD Position Step 856, t=856.00 fs, E_Pot=-685.24042561 Hartree, Unit is Angstrom C 1.3298063680 1.4843021291 3.1820947134 C 0.2519446350 2.0406222030 3.1511794336 C -0.9249767882 2.4153536770 2.4881716444 C -1.7971679170 2.4673794256 1.6597677007 C -2.7708974750 2.2772949668 0.7293322153 C -3.2610257398 1.6971917758 -0.2075430474 C -3.3780538037 0.8078189093 -1.2426807849 C -3.0721385917 -0.0296985863 -2.0499513530 C -2.3355373253 -0.9201823401 -2.7489682522 C -1.4286132105 -1.6241204332 -3.1489980893 C -0.1314898122 -2.1109153619 -3.1364684032 C 0.9734843619 -2.4490742336 -2.7775451697 C 2.0356189616 -2.5506294922 -1.9554870747 C 2.6929149507 -2.3568730520 -0.9471230615 C 3.1738672716 -1.8878478889 0.2131950630 C 3.1689068189 -1.2236042849 1.2421448207 C 2.8514246164 -0.2960165819 2.1900638491 C 2.3747983692 0.6339266711 2.7873373302 18 # ORCA AIMD Position Step 857, t=857.00 fs, E_Pot=-685.24020629 Hartree, Unit is Angstrom C 1.3356894088 1.4784228188 3.1813076593 C 0.2535267638 2.0397982247 3.1509301973 C -0.9303538407 2.4138383585 2.4865106520 C -1.7963081279 2.4601348593 1.6598666469 C -2.7726337766 2.2731802517 0.7347170175 C -3.2679531854 1.7064027458 -0.2090139742 C -3.3834583351 0.8148882544 -1.2477346442 C -3.0720991300 -0.0212892989 -2.0512073875 C -2.3393163909 -0.9061207919 -2.7495526979 C -1.4264094102 -1.6210403822 -3.1506786804 C -0.1293381225 -2.1099091039 -3.1352096026 C 0.9746875508 -2.4516366820 -2.7751493664 C 2.0376143074 -2.5558300766 -1.9624635283 C 2.6934937295 -2.3572696838 -0.9480765226 C 3.1751403723 -1.8857340092 0.2151989272 C 3.1737121916 -1.2321275458 1.2396869451 C 2.8579122745 -0.2984250526 2.1889757111 C 2.3672732815 0.6250859718 2.7990134666 18 # ORCA AIMD Position Step 858, t=858.00 fs, E_Pot=-685.23941462 Hartree, Unit is Angstrom C 1.3419402895 1.4721599057 3.1802318083 C 0.2544772833 2.0391553628 3.1495538598 C -0.9335262057 2.4118794879 2.4864154518 C -1.7966959796 2.4532374160 1.6597361142 C -2.7737925887 2.2690531590 0.7402941056 C -3.2752086700 1.7148677112 -0.2114071467 C -3.3891193727 0.8232550098 -1.2515866021 C -3.0720108795 -0.0134677842 -2.0530600951 C -2.3422744150 -0.8929619903 -2.7507413829 C -1.4236433225 -1.6175294991 -3.1519470940 C -0.1286591837 -2.1087772631 -3.1341944465 C 0.9756334070 -2.4541844908 -2.7729293131 C 2.0403347528 -2.5608389022 -1.9684187045 C 2.6939022491 -2.3580522393 -0.9500019750 C 3.1762389835 -1.8834482866 0.2175092107 C 3.1785426659 -1.2401828247 1.2376265070 C 2.8648840599 -0.3012938033 2.1873782145 C 2.3584760280 0.6169282185 2.8112574688 18 # ORCA AIMD Position Step 859, t=859.00 fs, E_Pot=-685.23859410 Hartree, Unit is Angstrom C 1.3478106193 1.4659479939 3.1789728436 C 0.2551296990 2.0385010375 3.1470420420 C -0.9341941768 2.4094308037 2.4880754369 C -1.7984440818 2.4467032959 1.6593002858 C -2.7745446776 2.2648183525 0.7457992045 C -3.2826995961 1.7226254703 -0.2145862529 C -3.3950424208 0.8329755436 -1.2541852379 C -3.0719665949 -0.0061093075 -2.0554397240 C -2.3438120412 -0.8812188128 -2.7528231443 C -1.4207985185 -1.6131946160 -3.1525979701 C -0.1293896207 -2.1075386726 -3.1333837674 C 0.9761554090 -2.4566801594 -2.7710053849 C 2.0439541597 -2.5656245127 -1.9730990277 C 2.6941341006 -2.3591876881 -0.9528873776 C 3.1770820191 -1.8814964725 0.2192943930 C 3.1833696259 -1.2472197581 1.2366933290 C 2.8720386868 -0.3042103752 2.1856028642 C 2.3490413425 0.6086948971 2.8235326225 18 # ORCA AIMD Position Step 860, t=860.00 fs, E_Pot=-685.23830151 Hartree, Unit is Angstrom C 1.3526018721 1.4602061687 3.1776297403 C 0.2558366212 2.0376375401 3.1434297497 C -0.9323870167 2.4064846501 2.4914075542 C -1.8013859501 2.4405385423 1.6587318685 C -2.7751171823 2.2603561378 0.7509063228 C -3.2902948309 1.7297905531 -0.2183044109 C -3.4011804147 0.8439117031 -1.2556766717 C -3.0720773662 0.0009993817 -2.0581765979 C -2.3435436492 -0.8712091448 -2.7559715736 C -1.4182233306 -1.6077770139 -3.1524998337 C -0.1313566767 -2.1062296427 -3.1327229117 C 0.9760816820 -2.4590860224 -2.7694642935 C 2.0484792015 -2.5701707418 -1.9764689631 C 2.6942804858 -2.3606102564 -0.9565406537 C 3.1775971924 -1.8803079632 0.2198264998 C 3.1881717961 -1.2528059799 1.2374643032 C 2.8790532072 -0.3067494292 2.1840126347 C 2.3396174840 0.5996424329 2.8353042342 18 # ORCA AIMD Position Step 861, t=861.00 fs, E_Pot=-685.23889085 Hartree, Unit is Angstrom C 1.3557691159 1.4552743436 3.1762857142 C 0.2569025151 2.0364002646 3.1387839000 C -0.9284347396 2.4030686832 2.4960781396 C -1.8051147773 2.4347413726 1.6584193172 C -2.7757532484 2.2555500343 0.7552777479 C -3.2978467996 1.7365206265 -0.2222490072 C -3.4074387456 0.8557580606 -1.2563688716 C -3.0724458846 0.0081124999 -2.0610476117 C -2.3413385440 -0.8630304007 -2.7602170918 C -1.4160946716 -1.6011675337 -3.1516061519 C -0.1343163640 -2.1049079618 -3.1321423346 C 0.9752700940 -2.4613571363 -2.7683529053 C 2.0537475903 -2.5744800189 -1.9786956628 C 2.6945111090 -2.3622323934 -0.9606395637 C 3.1777293802 -1.8801361066 0.2186531082 C 3.1929304194 -1.2567151462 1.2402258467 C 2.8856376703 -0.3085549150 2.1829417438 C 2.3307728723 0.5891660724 2.8461146453 18 # ORCA AIMD Position Step 862, t=862.00 fs, E_Pot=-685.24021257 Hartree, Unit is Angstrom C 1.3570007142 1.4513537804 3.1749996575 C 0.2585424275 2.0346787882 3.1331994981 C -0.9228957797 2.3992401454 2.5015736119 C -1.8090744668 2.4293077317 1.6588786702 C -2.7766694743 2.2503147257 0.7586241847 C -3.3052138604 1.7429849810 -0.2260905714 C -3.4136891973 0.8680910837 -1.2566798278 C -3.0731419783 0.0154706003 -2.0638255035 C -2.3373327187 -0.8565496033 -2.7654411242 C -1.4144082697 -1.5934141535 -3.1499567499 C -0.1379852797 -2.1036456370 -3.1315683931 C 0.9736296296 -2.4634516030 -2.7676703796 C 2.0594543913 -2.5785699243 -1.9801139395 C 2.6950403439 -2.3639550347 -0.9647875290 C 3.1774545421 -1.8809963078 0.2157151453 C 3.1976263814 -1.2589768557 1.2448850633 C 2.8915700726 -0.3093906710 2.1826466098 C 2.3229196130 0.5768944561 2.8556391613 18 # ORCA AIMD Position Step 863, t=863.00 fs, E_Pot=-685.24172277 Hartree, Unit is Angstrom C 1.3562628384 1.4484671020 3.1738035008 C 0.2608692767 2.0324280213 3.1267937803 C -0.9164607104 2.3950809000 2.5072948193 C -1.8126783651 2.4242259791 1.6606358892 C -2.7780158646 2.2446130439 0.7607543236 C -3.3122799982 1.7493400691 -0.2295259729 C -3.4197895953 0.8804319707 -1.2570772370 C -3.0741891821 0.0232641233 -2.0663199442 C -2.3319089831 -0.8514241731 -2.7713904196 C -1.4129894494 -1.5847068165 -3.1476688397 C -0.1420713534 -2.1025235247 -3.1309292533 C 0.9711294983 -2.4653284085 -2.7673769178 C 2.0652054873 -2.5824728155 -1.9811577276 C 2.6960882309 -2.3656851856 -0.9685889769 C 3.1767870711 -1.8826659232 0.2113662789 C 3.2022396775 -1.2598654808 1.2509725701 C 2.8967197425 -0.3091680445 2.1832820010 C 2.3162573948 0.5627412727 2.8637201903 18 # ORCA AIMD Position Step 864, t=864.00 fs, E_Pot=-685.24277979 Hartree, Unit is Angstrom C 1.3537956274 1.4464462856 3.1727004337 C 0.2638873274 2.0296706278 3.1196943361 C -0.9098429387 2.3906852051 2.5126558523 C -1.8154332267 2.4194726135 1.6641160267 C -2.7798320189 2.2384675930 0.7616286741 C -3.3189685893 1.7557158301 -0.2323148539 C -3.4256132926 0.8923156719 -1.2580160229 C -3.0755543922 0.0315992884 -2.0684168893 C -2.3256469190 -0.8471407536 -2.7777099883 C -1.4115275970 -1.5753486307 -3.1449190430 C -0.1463055697 -2.1016167808 -3.1301644938 C 0.9678097579 -2.4669589484 -2.7673984140 C 2.0705832965 -2.5862245165 -1.9822771623 C 2.6978365749 -2.3673520820 -0.9717211126 C 3.1757800628 -1.8847482812 0.2062726127 C 3.2067491677 -1.2598254088 1.2577554463 C 2.9010607746 -0.3079575394 2.1848820928 C 2.3107562587 0.5469098961 2.8703769675 18 # ORCA AIMD Position Step 865, t=865.00 fs, E_Pot=-685.24301738 Hartree, Unit is Angstrom C 1.3500627128 1.4449649838 3.1716754230 C 0.2675082344 2.0264874577 3.1120361045 C -0.9037037732 2.3861544585 2.5171493934 C -1.8170023210 2.4150142416 1.6695854685 C -2.7820530798 2.2319529840 0.7613553996 C -3.3252506313 1.7621954727 -0.2343105413 C -3.4310560098 0.9033502106 -1.2598853464 C -3.0771669394 0.0405103566 -2.0700722900 C -2.3192352983 -0.8430917397 -2.7840032104 C -1.4096329321 -1.5657086538 -3.1419166471 C -0.1504515724 -2.1009928215 -3.1292308290 C 0.9637566720 -2.4683286318 -2.7676411222 C 2.0752296201 -2.5898499539 -1.9838447036 C 2.7003825812 -2.3689275890 -0.9740077516 C 3.1745232984 -1.8867559053 0.2012725861 C 3.2111332717 -1.2593743290 1.2643906471 C 2.9046747967 -0.3059792904 2.1873569819 C 2.3061850643 0.5298407449 2.8757882651 18 # ORCA AIMD Position Step 866, t=866.00 fs, E_Pot=-685.24251815 Hartree, Unit is Angstrom C 1.3456806784 1.4435823673 3.1707073535 C 0.2715537538 2.0230133212 3.1039445051 C -0.8985759626 2.3815839462 2.5204001407 C -1.8172604097 2.4108056690 1.6771073359 C -2.7844987134 2.2251910505 0.7601989679 C -3.3311460882 1.7688038809 -0.2354806456 C -3.4360525129 0.9132655643 -1.2629588722 C -3.0789208300 0.0499519691 -2.0713254394 C -2.3133784042 -0.8386564119 -2.7898796959 C -1.4069107726 -1.5561599225 -3.1388723616 C -0.1543230756 -2.1007040296 -3.1281038514 C 0.9591084600 -2.4694408893 -2.7679980225 C 2.0788881053 -2.5933544541 -1.9860907498 C 2.7037189039 -2.3704279741 -0.9754524968 C 3.1731251527 -1.8882112611 0.1972092504 C 3.2153701317 -1.2589927716 1.2700861339 C 2.9077456153 -0.3035934839 2.1904942172 C 2.3021591425 0.5121514754 2.8802629857 18 # ORCA AIMD Position Step 867, t=867.00 fs, E_Pot=-685.24169873 Hartree, Unit is Angstrom C 1.3413246189 1.4418099776 3.1697776426 C 0.2757902008 2.0194143013 3.0955312411 C -0.8948161753 2.3770580786 2.5221947314 C -1.8163080318 2.4067917707 1.6865330934 C -2.7868928084 2.2183429373 0.7585533536 C -3.3367183816 1.7755049447 -0.2359054258 C -3.4405819496 0.9219375241 -1.2673710203 C -3.0806880386 0.0598035842 -2.0722936553 C -2.3086795626 -0.8332970820 -2.7950104528 C -1.4030621091 -1.5470029526 -3.1359591309 C -0.1577893563 -2.1007860048 -3.1267816765 C 0.9540441842 -2.4703201934 -2.7683594015 C 2.0814393240 -2.5967150544 -1.9890667550 C 2.7077316331 -2.3719106751 -0.9762331938 C 3.1716964160 -1.8887199361 0.1947931132 C 3.2194387944 -1.2590580018 1.2742130298 C 2.9105339892 -0.3012529895 2.1939882984 C 2.2982086072 0.4945474872 2.8841928245 18 # ORCA AIMD Position Step 868, t=868.00 fs, E_Pot=-685.24104350 Hartree, Unit is Angstrom C 1.3376336621 1.4391816295 3.1688787902 C 0.2799521048 2.0158681792 3.0868863368 C -0.8925547821 2.3726410138 2.5225075995 C -1.8144596259 2.4029168013 1.6975167719 C -2.7889076686 2.2115882933 0.7568860788 C -3.3420627479 1.7821965300 -0.2357716619 C -3.4446668291 0.9294108406 -1.2730884865 C -3.0823299127 0.0698780646 -2.0731618668 C -2.3055371413 -0.8266489084 -2.7991729078 C -1.3979656571 -1.5384024328 -3.1332825804 C -0.1607862147 -2.1012530361 -3.1252873807 C 0.9487786593 -2.4710129723 -2.7686171730 C 2.0829017523 -2.5998794053 -1.9926461126 C 2.7122194832 -2.3734598377 -0.9766571888 C 3.1703317713 -1.8880257314 0.1944956202 C 3.2233200062 -1.2597904408 1.2763873398 C 2.9133393480 -0.2994490270 2.1974803060 C 2.2938596088 0.4777203949 2.8879875055 18 # ORCA AIMD Position Step 869, t=869.00 fs, E_Pot=-685.24081809 Hartree, Unit is Angstrom C 1.3351246151 1.4353122597 3.1680168926 C 0.2837876950 2.0125407719 3.0780792781 C -0.8916801436 2.3683708721 2.5215010057 C -1.8122281694 2.3991304326 1.7095325328 C -2.7902003393 2.2051066349 0.7556890453 C -3.3472846512 1.7887263788 -0.2353414860 C -3.4483694928 0.9358844405 -1.2799156710 C -3.0836996832 0.0799303665 -2.0741730525 C -2.3040929951 -0.8185635036 -2.8022663697 C -1.3917369913 -1.5303463073 -3.1308672374 C -0.1632936216 -2.1021051520 -3.1236598411 C 0.9435620036 -2.4715838075 -2.7686648776 C 2.0833881668 -2.6027749471 -1.9965722778 C 2.7169378753 -2.3751592460 -0.9770873301 C 3.1690919401 -1.8860430079 0.1964892297 C 3.2269932135 -1.2612316363 1.2764985771 C 2.9164487557 -0.2986480973 2.2006176561 C 2.2887163424 0.4622579207 2.8920058913 18 # ORCA AIMD Position Step 870, t=870.00 fs, E_Pot=-685.24092864 Hartree, Unit is Angstrom C 1.3341128886 1.4299548272 3.1672060074 C 0.2871184553 2.0095490910 3.0691675392 C -0.8918399930 2.3642608807 2.5195161900 C -1.8102882074 2.3953932783 1.7219119703 C -2.7904680112 2.1990515673 0.7554002549 C -3.3524727525 1.7949222147 -0.2348910091 C -3.4517863499 0.9416857043 -1.2875202353 C -3.0846529176 0.0896737473 -2.0756079761 C -2.3042088086 -0.8091263138 -2.8043159407 C -1.3847373903 -1.5226414825 -3.1286546929 C -0.1653393492 -2.1033240569 -3.1219533005 C 0.9386726729 -2.4721145827 -2.7684011285 C 2.0830771303 -2.6053177839 -2.0005072803 C 2.7216343579 -2.3770708031 -0.9778659125 C 3.1679931907 -1.8828806240 0.2005974486 C 3.2304418201 -1.2632434912 1.2747246144 C 2.9200672808 -0.2991987679 2.2031346131 C 2.2825416668 0.4485483449 2.8964795809 18 # ORCA AIMD Position Step 871, t=871.00 fs, E_Pot=-685.24101567 Hartree, Unit is Angstrom C 1.3346591821 1.4230402274 3.1664611869 C 0.2898989487 2.0069284471 3.0602085422 C -0.8925047892 2.3603061399 2.5170172253 C -1.8093999232 2.3916797010 1.7339189158 C -2.7895015194 2.1935253655 0.7563292358 C -3.3576688473 1.8006284868 -0.2346410867 C -3.4550335383 0.9472127408 -1.2954897040 C -3.0850634311 0.0988216572 -2.0777478777 C -2.3055122944 -0.7986182434 -2.8054513664 C -1.3775147743 -1.5149553363 -3.1265239454 C -0.1669842007 -2.1048780579 -3.1202292735 C 0.9343883891 -2.4726944772 -2.7677383499 C 2.0821759011 -2.6074263913 -2.0040934245 C 2.7260893482 -2.3792183062 -0.9792467516 C 3.1670046316 -1.8788371562 0.2062990123 C 3.2336561790 -1.2655301392 1.2715094534 C 2.9242640418 -0.3012656751 2.2049163915 C 2.2753151783 0.4367150955 2.9014611246 18 # ORCA AIMD Position Step 872, t=872.00 fs, E_Pot=-685.24074609 Hartree, Unit is Angstrom C 1.3365627171 1.4146850497 3.1657929554 C 0.2922426548 2.0046176391 3.0512668865 C -0.8930713493 2.3564905074 2.5145064327 C -1.8103054566 2.3879766814 1.7448485447 C -2.7872242956 2.1885606184 0.7586012101 C -3.3628451185 1.8057392936 -0.2346989709 C -3.4582266476 0.9528696848 -1.3034009645 C -3.0848445451 0.1071375959 -2.0808292939 C -2.3074853454 -0.7874422422 -2.8058722396 C -1.3706950721 -1.5068923655 -3.1243249461 C -0.1683137579 -2.1067230747 -3.1185479952 C 0.9309585067 -2.4734105462 -2.7666087347 C 2.0808847838 -2.6090328647 -2.0070052595 C 2.7301411949 -2.3815806643 -0.9813572135 C 3.1660552134 -1.8743762856 0.2127732871 C 3.2366412662 -1.2676730712 1.2675170213 C 2.9289466654 -0.3048039541 2.2060311899 C 2.2672504621 0.4266014655 2.9068080878 18 # ORCA AIMD Position Step 873, t=873.00 fs, E_Pot=-685.24011949 Hartree, Unit is Angstrom C 1.3394077583 1.4051646480 3.1652052146 C 0.2944029019 2.0024709396 3.0424173351 C -0.8930009595 2.3527974940 2.5124160042 C -1.8135964220 2.3842801822 1.7541439706 C -2.7837111086 2.1841157910 0.7621341874 C -3.3678975974 1.8102126123 -0.2350307267 C -3.4614574359 0.9589964802 -1.3108929852 C -3.0839692225 0.1144906123 -2.0849950501 C -2.3095686070 -0.7760395891 -2.8058086002 C -1.3648583743 -1.4980778200 -3.1219114469 C -0.1694271254 -2.1088021803 -3.1169576072 C 0.9285725842 -2.4743373943 -2.7649707095 C 2.0793729889 -2.6100935169 -2.0089896173 C 2.7337005819 -2.3840961386 -0.9841926239 C 3.1650446265 -1.8700661035 0.2190087283 C 3.2394151995 -1.2691901754 1.2635422622 C 2.9338808214 -0.3095862807 2.2067112950 C 2.2587640152 0.4178118654 2.9122157172 18 # ORCA AIMD Position Step 874, t=874.00 fs, E_Pot=-685.23951042 Hartree, Unit is Angstrom C 1.3426509790 1.3948604491 3.1646966502 C 0.2967162802 2.0002894470 3.0337418807 C -0.8919572968 2.3492187554 2.5110038542 C -1.8195860079 2.3805913775 1.7615015768 C -2.7791818266 2.1800878441 0.7666551822 C -3.3726533481 1.8140655644 -0.2354719701 C -3.4647701684 0.9658106465 -1.3177206482 C -3.0824888735 0.1208975161 -2.0902573674 C -2.3112528859 -0.7648182105 -2.8054865097 C -1.3604347116 -1.4882331178 -3.1191694838 C -0.1704272099 -2.1110489567 -3.1154860366 C 0.9273351424 -2.4755238287 -2.7628158435 C 2.0777614354 -2.6105907374 -2.0098876936 C 2.7367484864 -2.3866725405 -0.9876280871 C 3.1638638341 -1.8664903451 0.2239633272 C 3.2420088069 -1.2696210954 1.2603739300 C 2.9387436838 -0.3152693622 2.2072954547 C 2.2503988518 0.4098052335 2.9172890400 18 # ORCA AIMD Position Step 875, t=875.00 fs, E_Pot=-685.23938112 Hartree, Unit is Angstrom C 1.3457253623 1.3841924931 3.1642643627 C 0.2995252019 1.9978655138 3.0253237308 C -0.8898951701 2.3457599766 2.5102939401 C -1.8282209910 2.3769145222 1.7669330498 C -2.7739737485 2.1763350594 0.7717442679 C -3.3768983642 1.8173538247 -0.2357747891 C -3.4681489792 0.9733810936 -1.3237768332 C -3.0805384362 0.1265337698 -2.0964832384 C -2.3121434025 -0.7541044388 -2.8051030740 C -1.3576362134 -1.4772289758 -3.1160345748 C -0.1714096526 -2.1133843313 -3.1141356417 C 0.9272455182 -2.4769869105 -2.7601714308 C 2.0761159918 -2.6105352485 -2.0096449845 C 2.7393301416 -2.3891999766 -0.9914447372 C 3.1624190074 -1.8641393455 0.2267557911 C 3.2444549149 -1.2686259237 1.2586316543 C 2.9431902291 -0.3214689340 2.2081558262 C 2.2427307951 0.4020036602 2.9216245406 18 # ORCA AIMD Position Step 876, t=876.00 fs, E_Pot=-685.23987903 Hartree, Unit is Angstrom C 1.3481383910 1.3735508941 3.1639069548 C 0.3030986841 1.9950242585 3.0172362027 C -0.8870670975 2.3424399478 2.5100814890 C -1.8390688725 2.3732590634 1.7707600156 C -2.7685036073 2.1727023529 0.7768978893 C -3.3804131922 1.8201455923 -0.2356708749 C -3.4715160406 0.9816316917 -1.3290836674 C -3.0783259375 0.1317126434 -2.1034084944 C -2.3120013177 -0.7441120495 -2.8048087701 C -1.3564262993 -1.4651149395 -3.1125015905 C -0.1724525880 -2.1157176169 -3.1128808267 C 0.9281894024 -2.4787073520 -2.7571007522 C 2.0744489386 -2.6099651489 -2.0083084146 C 2.7415403767 -2.3915640063 -0.9953613934 C 3.1606533976 -1.8633061200 0.2268503180 C 3.2467795348 -1.2660792246 1.2586048354 C 2.9469136593 -0.3278254552 2.2096340264 C 2.2362779216 0.3939001221 2.9248823638 18 # ORCA AIMD Position Step 877, t=877.00 fs, E_Pot=-685.24068503 Hartree, Unit is Angstrom C 1.3495511638 1.3632316703 3.1636249243 C 0.3075723099 1.9916581762 3.0095307520 C -0.8839464991 2.3392831813 2.5100010434 C -1.8513922359 2.3696399866 1.7735417993 C -2.7632209425 2.1690471840 0.7815956576 C -3.3830075444 1.8224966755 -0.2349330583 C -3.4747442608 0.9903741094 -1.3337586764 C -3.0761075826 0.1368383865 -2.1106799191 C -2.3107656664 -0.7349231337 -2.8046932389 C -1.3565247596 -1.4521227191 -3.1086262268 C -0.1736068163 -2.1179516185 -3.1116679416 C 0.9299469444 -2.4806268499 -2.7537034995 C 2.0727264576 -2.6089422840 -2.0060114436 C 2.7435085878 -2.3936578641 -0.9990691368 C 3.1585633701 -1.8640184803 0.2241754810 C 3.2489920624 -1.2621264940 1.2601547342 C 2.9496880556 -0.3340522656 2.2119922885 C 2.2314227350 0.3851402306 2.9268409255 18 # ORCA AIMD Position Step 878, t=878.00 fs, E_Pot=-685.24118738 Hartree, Unit is Angstrom C 1.3498223764 1.3533904328 3.1634198534 C 0.3129166835 1.9877437804 3.0022247538 C -0.8810993273 2.3363101627 2.5096271108 C -1.8642861549 2.3660801197 1.7759641910 C -2.7585570116 2.1652538741 0.7853640292 C -3.3845508321 1.8244349733 -0.2334234744 C -3.4776805421 0.9993617835 -1.3379714867 C -3.0741514280 0.1423444964 -2.1179113324 C -2.3085550533 -0.7264805721 -2.8047799490 C -1.3574448705 -1.4386390146 -3.1045164361 C -0.1748848299 -2.1199877362 -3.1104210567 C 0.9322093053 -2.4826580087 -2.7501068551 C 2.0708821712 -2.6075480166 -2.0029512058 C 2.7453815763 -2.3953923072 -1.0022704228 C 3.1562033894 -1.8660380361 0.2191242376 C 3.2510825158 -1.2571685838 1.2627344057 C 2.9513998213 -0.3399708904 2.2153804977 C 2.2283561709 0.3755725827 2.9274290744 18 # ORCA AIMD Position Step 879, t=879.00 fs, E_Pot=-685.24094533 Hartree, Unit is Angstrom C 1.3490083097 1.3440263754 3.1632930173 C 0.3189390607 1.9833419693 2.9952944323 C -0.8790526926 2.3335274767 2.5085681170 C -1.8768343047 2.3626064031 1.7787192708 C -2.7548794673 2.1612463100 0.7878335262 C -3.3849858775 1.8259532188 -0.2311184378 C -3.4801729375 1.0083441237 -1.3419001156 C -3.0727037150 0.1486373993 -2.1247414631 C -2.3056404870 -0.7186002064 -2.8050327998 C -1.3585576908 -1.4251533130 -3.1003203799 C -0.1762608065 -2.1217376350 -3.1090483644 C 0.9346096275 -2.4846943431 -2.7464519395 C 2.0688395459 -2.6058707371 -1.9993487267 C 2.7472983544 -2.3967071910 -1.0047213722 C 3.1536749869 -1.8689266801 0.2124394553 C 3.2530306907 -1.2517790746 1.2655171977 C 2.9520629316 -0.3455367997 2.2198182111 C 2.2270570949 0.3652635441 2.9267360360 18 # ORCA AIMD Position Step 880, t=880.00 fs, E_Pot=-685.23999726 Hartree, Unit is Angstrom C 1.3473231004 1.3350026225 3.1632447813 C 0.3253152758 1.9785821746 2.9886774541 C -0.8782025060 2.3309235571 2.5065297194 C -1.8882380728 2.3592442093 1.7824041714 C -2.7524505355 2.1569934280 0.7887850903 C -3.3843341991 1.8270096991 -0.2281153568 C -3.4820921449 1.0171103823 -1.3456980431 C -3.0719599146 0.1560487294 -2.1308775769 C -2.3023929198 -0.7110081895 -2.8053703511 C -1.3591824913 -1.4121907392 -3.0962010185 C -0.1776735905 -2.1231267718 -3.1074524788 C 0.9367592297 -2.4866218259 -2.7428841466 C 2.0665335857 -2.6039984079 -1.9954104947 C 2.7493680290 -2.3975786787 -1.0062680715 C 3.1511127993 -1.8721439316 0.2050464341 C 3.2548110911 -1.2465889033 1.2675777387 C 2.9518197728 -0.3508483274 2.2251874431 C 2.2273049933 0.3544747630 2.9249985731 18 # ORCA AIMD Position Step 881, t=881.00 fs, E_Pot=-685.23883160 Hartree, Unit is Angstrom C 1.3450721195 1.3260951773 3.1632750707 C 0.3316422243 1.9736370352 2.9822845634 C -0.8787637320 2.3284682670 2.5033469085 C -1.8979105477 2.3560097018 1.7874401506 C -2.7513931409 2.1525160022 0.7881895317 C -3.3826926407 1.8275333726 -0.2246242157 C -3.4833479141 1.0255162796 -1.3494692753 C -3.0720454411 0.1648025882 -2.1361272914 C -2.2992075768 -0.7033980128 -2.8056896473 C -1.3586915251 -1.4002356868 -3.0923109004 C -0.1790352654 -2.1240983191 -3.1055413267 C 0.9382874993 -2.4883330484 -2.7395398463 C 2.0639305498 -2.6020098591 -1.9912952680 C 2.7516493753 -2.3980205419 -1.0068710967 C 3.1486667492 -1.8751420477 0.1978912551 C 3.2563978644 -1.2421780393 1.2680625400 C 2.9509297412 -0.3561432206 2.2312363853 C 2.2287217661 0.3436173195 2.9225721435 18 # ORCA AIMD Position Step 882, t=882.00 fs, E_Pot=-685.23811551 Hartree, Unit is Angstrom C 1.3425761307 1.3170556739 3.1633829290 C 0.3374966655 1.9686921751 2.9760160441 C -0.8807481177 2.3261155276 2.4989971595 C -1.9055360997 2.3529063958 1.7940170880 C -2.7516697624 2.1478910949 0.7862339993 C -3.3802256136 1.8274298200 -0.2209565207 C -3.4839003591 1.0334998139 -1.3532521439 C -3.0730063958 0.1749925726 -2.1404123936 C -2.2964155555 -0.6955009092 -2.8058960813 C -1.3566145342 -1.3896592300 -3.0887664352 C -0.1802489217 -2.1246148573 -3.1032377844 C 0.9388815915 -2.4897357455 -2.7365336859 C 2.0610384102 -2.5999665534 -1.9870916690 C 2.7541394472 -2.3980837407 -1.0066122805 C 3.1464851339 -1.8774450528 0.1918078947 C 3.2577679621 -1.2389923009 1.2663190557 C 2.9497449720 -0.3617765052 2.2375985965 C 2.2308320182 0.3331903390 2.9198879063 18 # ORCA AIMD Position Step 883, t=883.00 fs, E_Pot=-685.23828174 Hartree, Unit is Angstrom C 1.3401017891 1.3076778110 3.1635646219 C 0.3424911164 1.9639145970 2.9697793893 C -0.8839556524 2.3238077930 2.4936047144 C -1.9110983386 2.3499239267 1.8020631310 C -2.7530798476 2.1432528687 0.7833246533 C -3.3771585494 1.8265876868 -0.2175067865 C -3.4837664052 1.0410872547 -1.3570072545 C -3.0748027979 0.1865684736 -2.1437745168 C -2.2942060823 -0.6871519952 -2.8059303467 C -1.3527244812 -1.3806632436 -3.0856271450 C -0.1812270131 -2.1246546035 -3.1004903522 C 0.9383221702 -2.4907655276 -2.7339454923 C 2.0579040343 -2.5979111636 -1.9828216347 C 2.7567742745 -2.3978441428 -1.0056742492 C 3.1447007447 -1.8787009185 0.1874265142 C 3.2589019484 -1.2372970850 1.2619760537 C 2.9486691153 -0.3681719211 2.2438289960 C 2.2331351785 0.3237073010 2.9173980969 18 # ORCA AIMD Position Step 884, t=884.00 fs, E_Pot=-685.23930590 Hartree, Unit is Angstrom C 1.3378066311 1.2978510163 3.1638096668 C 0.3463238974 1.9594267064 2.9635050667 C -0.8879755139 2.3214794831 2.4874391333 C -1.9148795236 2.3470394511 1.8112472927 C -2.7552869625 2.1387835853 0.7800514912 C -3.3737612356 1.8248924521 -0.2147196201 C -3.4830217106 1.0483908975 -1.3606142760 C -3.0773094989 0.1993308172 -2.1463753890 C -2.2925796756 -0.6783310228 -2.8057826823 C -1.3470838145 -1.3732495875 -3.0828846828 C -0.1819124268 -2.1242059979 -3.0972819658 C 0.9365132953 -2.4913912910 -2.7318112804 C 2.0546009090 -2.5958696148 -1.9784550787 C 2.7594439375 -2.3973910634 -1.0043029960 C 3.1434185170 -1.8787210590 0.1851044327 C 3.2597837253 -1.2371539535 1.2549862022 C 2.9480905981 -0.3757452880 2.2494703678 C 2.2351917465 0.3156087464 2.9155039343 18 # ORCA AIMD Position Step 885, t=885.00 fs, E_Pot=-685.24071616 Hartree, Unit is Angstrom C 1.3357040894 1.2875877483 3.1640984190 C 0.3488169158 1.9552836469 2.9571553741 C -0.8922127142 2.3190661235 2.4808950397 C -1.9174210210 2.3442272166 1.8210279303 C -2.7578780742 2.1346847244 0.7771032357 C -3.3703142753 1.8222501142 -0.2130319354 C -3.4817931192 1.0555967093 -1.3638854329 C -3.0803281045 0.2129405170 -2.1484858692 C -2.2913498243 -0.6691617348 -2.8054929049 C -1.3400359744 -1.3672225340 -3.0804677860 C -0.1822960383 -2.1232643946 -3.0936340410 C 0.9335066273 -2.4916233563 -2.7301124980 C 2.0512092600 -2.5938521162 -1.9739376661 C 2.7620144193 -2.3968084742 -1.0027561785 C 3.1426972467 -1.8775125937 0.1848687977 C 3.2604064588 -1.2384132173 1.2456433259 C 2.9482998591 -0.3848129996 2.2541420997 C 2.2367171631 0.3091677823 2.9144756007 18 # ORCA AIMD Position Step 886, t=886.00 fs, E_Pot=-685.24181588 Hartree, Unit is Angstrom C 1.3336612385 1.2770268935 3.1643999943 C 0.3499339088 1.9514617685 2.9507268988 C -0.8959529568 2.3165050491 2.4744452920 C -1.9194440606 2.3414587660 1.8307391879 C -2.7604497206 2.1311420822 0.7751422161 C -3.3670599893 1.8186169823 -0.2127794659 C -3.4802459136 1.0629372133 -1.3665989083 C -3.0836030242 0.2269619690 -2.1504632541 C -2.2901914555 -0.6598690066 -2.8051343844 C -1.3321367707 -1.3622313249 -3.0782589268 C -0.1824270595 -2.1218223665 -3.0896030712 C 0.9294995080 -2.4915131177 -2.7287727523 C 2.0477894818 -2.5918608302 -1.9692165201 C 2.7643573922 -2.3961626343 -1.0012556321 C 3.1425447294 -1.8752938554 0.1863813647 C 3.2607797715 -1.2407243366 1.2345711226 C 2.9494167324 -0.3955088326 2.2576230523 C 2.2376498898 0.3044126359 2.9143899403 18 # ORCA AIMD Position Step 887, t=887.00 fs, E_Pot=-685.24208688 Hartree, Unit is Angstrom C 1.3314285790 1.2664039938 3.1646735012 C 0.3497707426 1.9478664379 2.9442473225 C -0.8984745014 2.3137433582 2.4685669747 C -1.9217190369 2.3387105357 1.8397103251 C -2.7626973577 2.1282847137 0.7746716753 C -3.3641491231 1.8140307501 -0.2141025524 C -3.4785600516 1.0706446397 -1.3685512850 C -3.0868514033 0.2409191596 -2.1527067730 C -2.2887231956 -0.6507134120 -2.8047893477 C -1.3240465826 -1.3578391784 -3.0761197929 C -0.1824094729 -2.1198655779 -3.0852739928 C 0.9248128399 -2.4911551489 -2.7276651754 C 2.0443609197 -2.5898935816 -1.9642671438 C 2.7663764405 -2.3954862946 -0.9999489661 C 3.1429202464 -1.8724855420 0.1889547132 C 3.2609344865 -1.2435675636 1.2226750789 C 2.9513579441 -0.4077480509 2.2598939304 C 2.2381680239 0.3011086133 2.9151126741 18 # ORCA AIMD Position Step 888, t=888.00 fs, E_Pot=-685.24141701 Hartree, Unit is Angstrom C 1.3286981872 1.2560015553 3.1648743737 C 0.3485225003 1.9443473557 2.9377698562 C -0.8991859936 2.3107431023 2.4636492353 C -1.9249098671 2.3359670988 1.8473901303 C -2.7644808770 2.1261584634 0.7759296283 C -3.3616026971 1.8086315703 -0.2168742566 C -3.4768984146 1.0788938011 -1.3696183443 C -3.0898014062 0.2543665137 -2.1555995851 C -2.2865893360 -0.6419289661 -2.8045262262 C -1.3164201457 -1.3535987970 -3.0739179804 C -0.1823982896 -2.1173737310 -3.0807506397 C 0.9198566333 -2.4906649137 -2.7266228225 C 2.0409002185 -2.5879466294 -1.9590996428 C 2.7680095329 -2.3947924829 -0.9989075024 C 3.1437336548 -1.8696641185 0.1916286258 C 3.2609309120 -1.2463085396 1.2110534340 C 2.9538670904 -0.4212434777 2.2611239080 C 2.2386436492 0.2988073677 2.9163370341 18 # ORCA AIMD Position Step 889, t=889.00 fs, E_Pot=-685.24025659 Hartree, Unit is Angstrom C 1.3251765827 1.2460886787 3.1649559177 C 0.3464424156 1.9407309773 2.9313634972 C -0.8977774852 2.3074882310 2.4599065860 C -1.9294209303 2.3332208450 1.8534462851 C -2.7658357528 2.1247212542 0.7788700957 C -3.3593096730 1.8026659603 -0.2206858248 C -3.4753826831 1.0877442287 -1.3698155222 C -3.0922229917 0.2669460624 -2.1594555687 C -2.2835229733 -0.6336754867 -2.8043818314 C -1.3098161757 -1.3491192407 -3.0715481342 C -0.1825725198 -2.1143184761 -3.0761400456 C 0.9150700605 -2.4901657142 -2.7254618254 C 2.0373403635 -2.5860218216 -1.9537664802 C 2.7692334349 -2.3940770809 -0.9981377350 C 3.1448758722 -1.8674686290 0.1933331669 C 3.2608516628 -1.2482958318 1.2008391287 C 2.9565767849 -0.4355679042 2.2616204230 C 2.2395419536 0.2969508571 2.9176656911 18 # ORCA AIMD Position Step 890, t=890.00 fs, E_Pot=-685.23932616 Hartree, Unit is Angstrom C 1.3206633163 1.2368570843 3.1648708199 C 0.3437978837 1.9368490879 2.9251058604 C -0.8943096703 2.3039892582 2.4573339094 C -1.9353042592 2.3304718468 1.8578107427 C -2.7669404870 2.1238606144 0.7832058734 C -3.3570608353 1.7964647174 -0.2248991024 C -3.4740749749 1.0971005651 -1.3693335891 C -3.0939539312 0.2784348907 -2.1644709618 C -2.2793907737 -0.6260083643 -2.8043536312 C -1.3046243777 -1.3441226139 -3.0689446322 C -0.1831071365 -2.1106705822 -3.0715382176 C 0.9108572049 -2.4897679111 -2.7240075501 C 2.0335802874 -2.5841288863 -1.9483640429 C 2.7700602644 -2.3933272576 -0.9975961603 C 3.1462425934 -1.8664746816 0.1931043936 C 3.2607912788 -1.2489900343 1.1929950754 C 2.9590888793 -0.4502282618 2.2617600935 C 2.2413001887 0.2949995180 2.9187055117 18 # ORCA AIMD Position Step 891, t=891.00 fs, E_Pot=-685.23914802 Hartree, Unit is Angstrom C 1.3150997214 1.2283827094 3.1645720370 C 0.3408347143 1.9325655067 2.9190859968 C -0.8892119580 2.3002911649 2.4557232162 C -1.9422499067 2.3277291126 1.8606682766 C -2.7680690790 2.1234175195 0.7884829467 C -3.3546018892 1.7904019097 -0.2287451066 C -3.4729720477 1.1067092807 -1.3685377718 C -3.0949018580 0.2887504510 -2.1707002008 C -2.2742123016 -0.6188722425 -2.8043984205 C -1.3010544207 -1.3384625065 -3.0660863887 C -0.1841329684 -2.1064081224 -3.0670194054 C 0.9075424062 -2.4895602343 -2.7221137099 C 2.0295050282 -2.5822861378 -1.9430264594 C 2.7705181550 -2.3925365775 -0.9972411029 C 3.1477798681 -1.8670452929 0.1903422299 C 3.2608263448 -1.2480886066 1.1881098243 C 2.9610347710 -0.4647289087 2.2619222354 C 2.2442427414 0.2925199178 2.9191280449 18 # ORCA AIMD Position Step 892, t=892.00 fs, E_Pot=-685.23959879 Hartree, Unit is Angstrom C 1.3086066878 1.2206071368 3.1640181266 C 0.3377671794 1.9277880896 2.9133905890 C -0.8832045997 2.2964645049 2.4547146503 C -1.9496778759 2.3249998716 1.8623855262 C -2.7695172203 2.1232199686 0.7941921671 C -3.3516917034 1.7848646376 -0.2314457315 C -3.4720147464 1.1161918166 -1.3679179728 C -3.0950401769 0.2979356251 -2.1780656811 C -2.2681622332 -0.6121083961 -2.8044372664 C -1.2991231338 -1.3321349976 -3.0630005214 C -0.1857042837 -2.1015337660 -3.0626286679 C 0.9053162375 -2.4895893260 -2.7196852914 C 2.0250092981 -2.5805218824 -1.9378976081 C 2.7706340445 -2.3917186811 -0.9970682370 C 3.1495006393 -1.8692248664 0.1849812965 C 3.2610093888 -1.2456287594 1.1862387522 C 2.9621225362 -0.4786187912 2.2624538689 C 2.2485046839 0.2892633922 2.9187238513 18 # ORCA AIMD Position Step 893, t=893.00 fs, E_Pot=-685.24005691 Hartree, Unit is Angstrom C 1.3014841771 1.2133295519 3.1631692934 C 0.3347502753 1.9224821878 2.9081028269 C -0.8771614740 2.2926037828 2.4538749748 C -1.9568619239 2.3222949805 1.8634231591 C -2.7715363437 2.1231161615 0.7998801910 C -3.3481585131 1.7801751855 -0.2323632784 C -3.4711012309 1.1251134599 -1.3680075673 C -3.0944004876 0.3061332944 -2.1863790598 C -2.2615612866 -0.6054598653 -2.8043669377 C -1.2986473101 -1.3252855709 -3.0597565162 C -0.1877738105 -2.0960808741 -3.0583687594 C 0.9041932432 -2.4898460026 -2.7166938824 C 2.0200064476 -2.5788740121 -1.9331302585 C 2.7704356921 -2.3909089559 -0.9971103298 C 3.1514892919 -1.8727124481 0.1775361993 C 3.2613590413 -1.2420010424 1.1868674519 C 2.9621705484 -0.4915425476 2.2636299619 C 2.2540038697 0.2852024264 2.9174321114 18 # ORCA AIMD Position Step 894, t=894.00 fs, E_Pot=-685.23995814 Hartree, Unit is Angstrom C 1.2941593718 1.2062475695 3.1619921143 C 0.3318855088 1.9166574243 2.9032882994 C -0.8719590664 2.2888076269 2.4527802201 C -1.9630805253 2.3196242080 1.8642435637 C -2.7742987539 2.1229995093 0.8052267203 C -3.3439247768 1.7765440309 -0.2311100135 C -3.4701104935 1.1330742469 -1.3692778978 C -3.0930510787 0.3135482029 -2.1953891354 C -2.2548289531 -0.5986061358 -2.8040726678 C -1.2992846552 -1.3181693522 -3.0564541960 C -0.1901897613 -2.0901178349 -3.0542021779 C 0.9040074419 -2.4902658354 -2.7131833249 C 2.0144451224 -2.5773857187 -1.9288540058 C 2.7699414320 -2.3901626400 -0.9974487501 C 3.1538830619 -1.8769498221 0.1689547138 C 3.2618747172 -1.2378523555 1.1890649433 C 2.9611161463 -0.5032738455 2.2656334735 C 2.2604609232 0.2805128283 2.9153365959 18 # ORCA AIMD Position Step 895, t=895.00 fs, E_Pot=-685.23926160 Hartree, Unit is Angstrom C 1.2871122664 1.1990105315 3.1604594663 C 0.3292276540 1.9103492158 2.8989924695 C -0.8683446771 2.2851610648 2.4510807887 C -1.9677356976 2.3169979901 1.8652346556 C -2.7778735447 2.1228230721 0.8100871423 C -3.3390175141 1.7740342576 -0.2276139006 C -3.4689208374 1.1397801791 -1.3720483322 C -3.0910831176 0.3204189885 -2.2048248967 C -2.2484182947 -0.5912118235 -2.8034476048 C -1.3006021558 -1.3111028844 -3.0532053030 C -0.1927166258 -2.0837395516 -3.0500599017 C 0.9044390273 -2.4907310221 -2.7092675530 C 2.0083277270 -2.5761025231 -1.9251499519 C 2.7691527193 -2.3895530209 -0.9982038979 C 3.1568382699 -1.8812703484 0.1603743224 C 3.2625518661 -1.2339267875 1.1917255262 C 2.9590138432 -0.5137349915 2.2685398402 C 2.2674508121 0.2755301551 2.9126438852 18 # ORCA AIMD Position Step 896, t=896.00 fs, E_Pot=-685.23844979 Hartree, Unit is Angstrom C 1.2807890488 1.1912876272 3.1585507077 C 0.3267966634 1.9036033050 2.8952418821 C -0.8668429909 2.2817293755 2.4485417843 C -1.9704267889 2.3144236331 1.8666642148 C -2.7822227700 2.1225968115 0.8145072586 C -3.3335668759 1.7725572394 -0.2221317070 C -3.4674208156 1.1450839102 -1.3764377123 C -3.0886043792 0.3269923074 -2.2144228895 C -2.2427354148 -0.5829822697 -2.8024259960 C -1.3021580703 -1.3044037982 -3.0501185802 C -0.1950691446 -2.0770669944 -3.0458484871 C 0.9050550841 -2.4910968564 -2.7051088221 C 2.0017148640 -2.5750644765 -1.9220375759 C 2.7680629462 -2.3891494303 -0.9995108410 C 3.1604984272 -1.8850370719 0.1528826460 C 3.2633933260 -1.2309193461 1.1938058602 C 2.9560200200 -0.5229961706 2.2723064287 C 2.2744739024 0.2706813762 2.9096441803 18 # ORCA AIMD Position Step 897, t=897.00 fs, E_Pot=-685.23815680 Hartree, Unit is Angstrom C 1.2755359059 1.1828326840 3.1562486682 C 0.3245918217 1.8964576750 2.8920458835 C -0.8677004210 2.2785464749 2.4450720809 C -1.9709897414 2.3119137954 1.8686526779 C -2.7872103905 2.1223911274 0.8187110517 C -3.3277897772 1.7718890608 -0.2152148015 C -3.4655185740 1.1489808886 -1.3823561290 C -3.0857374515 0.3335037119 -2.2239465943 C -2.2380645051 -0.5737294296 -2.8009967312 C -1.3035866520 -1.2983299161 -3.0472787722 C -0.1969508790 -2.0702320533 -3.0414762815 C 0.9053650546 -2.4912108784 -2.7009078264 C 1.9947309440 -2.5743056168 -1.9194732878 C 2.7666673585 -2.3890059633 -1.0014750526 C 3.1649686498 -1.8877465838 0.1473363725 C 3.2644051040 -1.2293701312 1.1944993097 C 2.9523725250 -0.5312528331 2.2767729012 C 2.2810206074 0.2664180817 2.9066701661 18 # ORCA AIMD Position Step 898, t=898.00 fs, E_Pot=-685.23869643 Hartree, Unit is Angstrom C 1.2715504793 1.1735254394 3.1535421522 C 0.3226038832 1.8889372936 2.8894006469 C -0.8708433720 2.2756091341 2.4407415399 C -1.9695239560 2.3094840492 1.8711565860 C -2.7926223338 2.1223143959 0.8230562296 C -3.3219650536 1.7717157168 -0.2076274789 C -3.4631550163 1.1516067861 -1.3895235127 C -3.0826123990 0.3401591111 -2.2331932079 C -2.2345092297 -0.5634299658 -2.7992239734 C -1.3046698325 -1.2930281927 -3.0447393166 C -0.1981012948 -2.0633643559 -3.0368672035 C 0.9048926848 -2.4909357582 -2.6968804537 C 1.9875598376 -2.5738540111 -1.9173553027 C 2.7649769890 -2.3891447528 -1.0041359910 C 3.1702877586 -1.8890941889 0.1442455613 C 3.2655919403 -1.2295990011 1.1933390103 C 2.9483584772 -0.5387866226 2.2816782497 C 2.2866384448 0.2631496473 2.9040464753 18 # ORCA AIMD Position Step 899, t=899.00 fs, E_Pot=-685.23983405 Hartree, Unit is Angstrom C 1.2688620198 1.1633913880 3.1504258714 C 0.3208232435 1.8810505184 2.8872922263 C -0.8758636903 2.2728777773 2.4357874721 C -1.9664042745 2.3071583640 1.8739693277 C -2.7982039506 2.1224914003 0.8279621979 C -3.3163928266 1.7716867802 -0.2002252299 C -3.4603120997 1.1532072601 -1.3975139619 C -3.0793637991 0.3471188138 -2.2420093339 C -2.2319643670 -0.5522488056 -2.7972500903 C -1.3053712486 -1.2885077693 -3.0425125369 C -0.1983390594 -2.0565762994 -3.0319778781 C 0.9032423432 -2.4901715657 -2.6932318452 C 1.9804260479 -2.5737281832 -1.9155421978 C 2.7630326549 -2.3895453806 -1.0074333620 C 3.1764172455 -1.8890065679 0.1437105748 C 3.2669504039 -1.2316819754 1.1902410799 C 2.9442719978 -0.5459069748 2.2867016520 C 2.2909917590 0.2611760991 2.9020384600 18 # ORCA AIMD Position Step 900, t=900.00 fs, E_Pot=-685.24087113 Hartree, Unit is Angstrom C 1.2673390519 1.1525932073 3.1469007904 C 0.3192264275 1.8727934604 2.8856913387 C -0.8820169083 2.2702701043 2.4306096680 C -1.9622644716 2.3049653148 1.8767454143 C -2.8037118343 2.1230404563 0.8338162999 C -3.3113530339 1.7714671287 -0.1938334355 C -3.4570166923 1.1541149698 -1.4057977926 C -3.0761202100 0.3544874610 -2.2503103590 C -2.2301396687 -0.5405143681 -2.7952785179 C -1.3058056164 -1.2846554616 -3.0405707841 C -0.1976157738 -2.0499369876 -3.0268085625 C 0.9001603884 -2.4888759895 -2.6901217593 C 1.9735516322 -2.5739394958 -1.9138924225 C 2.7609217954 -2.3901417221 -1.0111911345 C 3.1832446347 -1.8876492842 0.1454062401 C 3.2684683189 -1.2354437015 1.1855194908 C 2.9403703560 -0.5528950319 2.2915083291 C 2.2939056831 0.2606333251 2.9008091990 18 # ORCA AIMD Position Step 901, t=901.00 fs, E_Pot=-685.24105865 Hartree, Unit is Angstrom C 1.2667171014 1.1413949577 3.1429777911 C 0.3177859194 1.8641491446 2.8845589104 C -0.8883243039 2.2676766051 2.4257204946 C -1.9579250366 2.3029432084 1.8790491694 C -2.8089820468 2.1240289685 0.8408588778 C -3.3070406629 1.7707974380 -0.1890865517 C -3.4533364470 1.1547133386 -1.4138076621 C -3.0729908727 0.3623118825 -2.2580873620 C -2.2286185859 -0.5286622039 -2.7935455307 C -1.3061987138 -1.2812644816 -3.0388585550 C -0.1960372611 -2.0434492916 -3.0214080370 C 0.8955891100 -2.4870687850 -2.6876403793 C 1.9671252033 -2.5744941322 -1.9122815206 C 2.7587653298 -2.3908362880 -1.0151416283 C 3.1905995732 -1.8854071669 0.1486226254 C 3.2701278350 -1.2404930891 1.1798310839 C 2.9368267944 -0.5599404889 2.2958209579 C 2.2954006589 0.2614527848 2.9003876788 18 # ORCA AIMD Position Step 902, t=902.00 fs, E_Pot=-685.24006755 Hartree, Unit is Angstrom C 1.2666442704 1.1301185736 3.1386804514 C 0.3164643579 1.8550961216 2.8838482379 C -0.8937152018 2.2649717328 2.4216718705 C -1.9542611476 2.3011355686 1.8804373914 C -2.8139814798 2.1254485762 0.8490907882 C -3.3035310354 1.7695312969 -0.1863265583 C -3.4493690297 1.1554026972 -1.4209890231 C -3.0700566173 0.3705860954 -2.2654079451 C -2.2269423603 -0.5171519879 -2.7922908363 C -1.3068064953 -1.2780933211 -3.0373095784 C -0.1938810530 -2.0370392688 -3.0158689219 C 0.8896851629 -2.4848444499 -2.6857821008 C 1.9612677460 -2.5753909521 -1.9106286082 C 2.7567108377 -2.3915093661 -1.0189665057 C 3.1982822448 -1.8828306855 0.1523646093 C 3.2719127953 -1.2462786813 1.1740884115 C 2.9337084348 -0.5671108851 2.2994595568 C 2.2956893938 0.2633612366 2.9006663894 18 # ORCA AIMD Position Step 903, t=903.00 fs, E_Pot=-685.23827074 Hartree, Unit is Angstrom C 1.2667357769 1.1190972243 3.1340472925 C 0.3152115159 1.8456176717 2.8835096989 C -0.8972261937 2.2620338127 2.4189558936 C -1.9520229992 2.2995874808 1.8805610761 C -2.8188295175 2.1272038889 0.8582351208 C -3.3007715248 1.7676483644 -0.1855653849 C -3.4452252237 1.1565596688 -1.4268489528 C -3.0673621626 0.3792626006 -2.2723983035 C -2.2247012724 -0.5063859042 -2.7917225255 C -1.3078451271 -1.2749220207 -3.0358638180 C -0.1915802182 -2.0305546560 -3.0103227387 C 0.8828107566 -2.4823618129 -2.6844458636 C 1.9560236829 -2.5766261775 -1.9089045867 C 2.7549099548 -2.3920419263 -1.0223469236 C 3.2060948492 -1.8805493524 0.1555071998 C 3.2738111911 -1.2521766769 1.1693221815 C 2.9309795748 -0.5743487326 2.3023555981 C 2.2951410148 0.2659175819 2.9014274241 18 # ORCA AIMD Position Step 904, t=904.00 fs, E_Pot=-685.23659300 Hartree, Unit is Angstrom C 1.2666306851 1.1086330295 3.1291332787 C 0.3139617393 1.8357135178 2.8834952170 C -0.8982070430 2.2587636297 2.4179017127 C -1.9516495361 2.2983403373 1.8792654811 C -2.8237801663 2.1291239198 0.8677655479 C -3.2986068541 1.7652428344 -0.1865217871 C -3.4410095875 1.1584971279 -1.4309965420 C -3.0649169047 0.3882689218 -2.2792133518 C -2.2216094765 -0.4966433616 -2.7919914105 C -1.3094387845 -1.2715983130 -3.0344811186 C -0.1896776783 -2.0237845072 -3.0049281037 C 0.8754861882 -2.4798271948 -2.6834530848 C 1.9513719419 -2.5781934273 -1.9071257707 C 2.7534962246 -2.3923329455 -1.0250105445 C 3.2138682347 -1.8791557297 0.1569969132 C 3.2758149307 -1.2576062372 1.1664977202 C 2.9285290314 -0.5814986363 2.3045386241 C 2.2942172116 0.2685814848 2.9023894475 18 # ORCA AIMD Position Step 905, t=905.00 fs, E_Pot=-685.23593094 Hartree, Unit is Angstrom C 1.2660451904 1.0989647926 3.1240105779 C 0.3126309119 1.8254159171 2.8837618652 C -0.8964688453 2.2550982136 2.4186018834 C -1.9531394837 2.2974261306 1.8766539422 C -2.8291699394 2.1309911688 0.8769905057 C -3.2968291046 1.7624921816 -0.1887135127 C -3.4368037685 1.1614286073 -1.4331759160 C -3.0627022524 0.3975251461 -2.2859964638 C -2.2175565602 -0.4880430717 -2.7931751757 C -1.3115909231 -1.2680660452 -3.0331518795 C -0.1887468094 -2.0164986976 -2.9998514612 C 0.8683086350 -2.4774682652 -2.6825811950 C 1.9472512601 -2.5800838798 -1.9053368554 C 2.7525659165 -2.3923103760 -1.0267689646 C 3.2214816594 -1.8790761767 0.1560748384 C 3.2779140424 -1.2621545339 1.1663065547 C 2.9262100769 -0.5883506886 2.3061041366 C 2.2933959912 0.2707977919 2.9032615319 18 # ORCA AIMD Position Step 906, t=906.00 fs, E_Pot=-685.23653657 Hartree, Unit is Angstrom C 1.2648217366 1.0902400733 3.1187692463 C 0.3111153242 1.8148061157 2.8842709590 C -0.8923215541 2.2510244342 2.4208925827 C -1.9560403959 2.2968627830 1.8730852697 C -2.8353446151 2.1325797256 0.8851701528 C -3.2952288718 1.7596196617 -0.1915667815 C -3.4326556263 1.1654366678 -1.4332944008 C -3.0606833667 0.4069582682 -2.2928380740 C -2.2126350190 -0.4805305587 -2.7952714710 C -1.3141790757 -1.2643773393 -3.0319017879 C -0.1892837966 -2.0085077458 -2.9952429893 C 0.8618467356 -2.4754944194 -2.6816090393 C 1.9435931719 -2.5822799434 -1.9035885459 C 2.7521619114 -2.3919410717 -1.0275405979 C 3.2288650875 -1.8804613724 0.1524653746 C 3.2800925375 -1.2656809359 1.1689840658 C 2.9238850518 -0.5946868070 2.3071770546 C 2.2930915986 0.2720836458 2.9037960519 18 # ORCA AIMD Position Step 907, t=907.00 fs, E_Pot=-685.23785727 Hartree, Unit is Angstrom C 1.2629627444 1.0824931970 3.1135122356 C 0.3092939420 1.8040177788 2.8849884717 C -0.8864884837 2.2465823387 2.4243955848 C -1.9595680869 2.2966481470 1.8690957784 C -2.8425815856 2.1336954132 0.8916506393 C -3.2936387876 1.7568567673 -0.1945184080 C -3.4285724078 1.1704557107 -1.4314458562 C -3.0588198430 0.4165170357 -2.2997468059 C -2.2071355072 -0.4738828221 -2.7981987785 C -1.3169767272 -1.2606813069 -3.0307910528 C -0.1915850986 -1.9997235615 -2.9912057372 C 0.8565206953 -2.4740503096 -2.6803631081 C 1.9403464936 -2.5847548431 -1.9019167454 C 2.7522640010 -2.3912352469 -1.0273634497 C 3.2359985858 -1.8831449818 0.1464563439 C 3.2823298947 -1.2683516626 1.1742353458 C 2.9214592207 -0.6003273895 2.3078773553 C 2.2935870379 0.2721013403 2.9038283719 18 # ORCA AIMD Position Step 908, t=908.00 fs, E_Pot=-685.23896872 Hartree, Unit is Angstrom C 1.2606354276 1.0756326724 3.1083416771 C 0.3070394958 1.7932177279 2.8858865253 C -0.8799311133 2.2418552196 2.4286084622 C -1.9628171008 2.2967563090 1.8652643634 C -2.8510269531 2.1342094269 0.8959921993 C -3.2919585885 1.7544110774 -0.1970962182 C -3.4245187882 1.1762817715 -1.4279107775 C -3.0570725489 0.4261900800 -2.3066455568 C -2.2015017083 -0.4677362057 -2.8018139486 C -1.3197013972 -1.2571874857 -3.0299041125 C -0.1956524550 -1.9902015679 -2.9877670978 C 0.8525043280 -2.4731750647 -2.6787508623 C 1.9374857871 -2.5874727185 -1.9003302286 C 2.7527906312 -2.3902443532 -1.0263881030 C 3.2429073420 -1.8866960568 0.1388194028 C 3.2846102251 -1.2705888338 1.1813147319 C 2.9189017545 -0.6051737488 2.3082933585 C 2.2949902534 0.2707073612 2.9033009570 18 # ORCA AIMD Position Step 909, t=909.00 fs, E_Pot=-685.23917780 Hartree, Unit is Angstrom C 1.2581376592 1.0694590380 3.1033453591 C 0.3042377334 1.7825741661 2.8869481623 C -0.8736555387 2.2369517245 2.4330059773 C -1.9649770948 2.2971389133 1.8620756113 C -2.8606549218 2.1340793679 0.8980540261 C -3.2901639638 1.7524433364 -0.1989699613 C -3.4204255038 1.1826081225 -1.4231229989 C -3.0554076904 0.4360131201 -2.3133872156 C -2.1962492388 -0.4616458611 -2.8059426012 C -1.3220849509 -1.2541097050 -3.0293350564 C -0.2011694296 -1.9801493126 -2.9848693613 C 0.8496947986 -2.4727886156 -2.6767694857 C 1.9350097663 -2.5903919358 -1.8988091439 C 2.7536135181 -2.3890515854 -1.0248499700 C 3.2496500606 -1.8905411911 0.1306042617 C 3.2869309335 -1.2729520172 1.1892276199 C 2.9162539211 -0.6092326688 2.3084607038 C 2.2972279339 0.2679593370 2.9022655088 18 # ORCA AIMD Position Step 910, t=910.00 fs, E_Pot=-685.23835802 Hartree, Unit is Angstrom C 1.2558294178 1.0637140550 3.0985886229 C 0.3008127520 1.7722252197 2.8881716994 C -0.8685600876 2.2319869923 2.4371202734 C -1.9654837216 2.2977311171 1.8598285060 C -2.8712592400 2.1333538836 0.8980200009 C -3.2883023360 1.7510551349 -0.1999737478 C -3.4162046945 1.1890746280 -1.4176144395 C -3.0537994172 0.4460627909 -2.3197793676 C -2.1918700101 -0.4551684283 -2.8104151043 C -1.3239487137 -1.2516015725 -3.0291707579 C -0.2075527093 -1.9699021228 -2.9823844688 C 0.8477615546 -2.4727114338 -2.6744900947 C 1.9329327928 -2.5934690736 -1.8973120911 C 2.7545806135 -2.3877582505 -1.0230274270 C 3.2563014496 -1.8940964503 0.1229087455 C 3.2893059284 -1.2760096604 1.1969522833 C 2.9136249395 -0.6126177132 2.3083519919 C 2.3000781490 0.2640829315 2.9008648947 18 # ORCA AIMD Position Step 911, t=911.00 fs, E_Pot=-685.23690314 Hartree, Unit is Angstrom C 1.2540499551 1.0581448807 3.0941113850 C 0.2967511303 1.7622538904 2.8895736846 C -0.8653411027 2.2270665436 2.4405899360 C -1.9640835720 2.2984579487 1.8586063122 C -2.8824737452 2.1321648082 0.8963677315 C -3.2864814128 1.7502882441 -0.2001053163 C -3.4117685013 1.1953175257 -1.4119500941 C -3.0522302167 0.4564396963 -2.3256138395 C -2.1887438944 -0.4479470261 -2.8150983338 C -1.3252690426 -1.2496984592 -3.0294754377 C -0.2140544279 -1.9598772117 -2.9801432933 C 0.8462462378 -2.4727065546 -2.6720266510 C 1.9312744558 -2.5966600895 -1.8957869855 C 2.7555408991 -2.3864679993 -1.0211969433 C 3.2629342628 -1.8968671794 0.1166960134 C 3.2917616595 -1.2802422289 1.2036086646 C 2.9111776136 -0.6155298128 2.3078796015 C 2.3032293638 0.2594100177 2.8993008932 18 # ORCA AIMD Position Step 912, t=912.00 fs, E_Pot=-685.23546914 Hartree, Unit is Angstrom C 1.2530373842 1.0525663539 3.0899307628 C 0.2921219745 1.7526725466 2.8911895990 C -0.8644468785 2.2222739087 2.4431839450 C -1.9608298968 2.2992453166 1.8582944299 C -2.8938187579 2.1307086627 0.8937973405 C -3.2848537165 1.7501317463 -0.1995027537 C -3.4070452847 1.2010073328 -1.4066750138 C -3.0506869986 0.4672445371 -2.3306977620 C -2.1870777085 -0.4397748116 -2.8199128091 C -1.3262194543 -1.2482750340 -3.0302814429 C -0.2198705987 -1.9505230113 -2.9779661941 C 0.8446734979 -2.4725280681 -2.6695014443 C 1.9300489878 -2.5999203923 -1.8941806496 C 2.7563628667 -2.3852750207 -1.0196008690 C 3.2696039011 -1.8985041055 0.1126815877 C 3.2943294511 -1.2859850587 1.2085616454 C 2.9091031022 -0.6182220980 2.3069103002 C 2.3063529554 0.2543026864 2.8977921090 18 # ORCA AIMD Position Step 913, t=913.00 fs, E_Pot=-685.23465975 Hartree, Unit is Angstrom C 1.2528871124 1.0468976130 3.0860453219 C 0.2870735272 1.7434266683 2.8930678414 C -0.8660512580 2.2176611324 2.4448138500 C -1.9560540658 2.3000258235 1.8586151392 C -2.9047537077 2.1292236399 0.8911357345 C -3.2835955310 1.7505311466 -0.1984120491 C -3.4019948005 1.2058882563 -1.4022534770 C -3.0491580682 0.4785532409 -2.3348801409 C -2.1868837727 -0.4306269460 -2.8248426584 C -1.3271423966 -1.2470582251 -3.0315850664 C -0.2242695359 -1.9422574544 -2.9756960965 C 0.8426411113 -2.4719645465 -2.6670162329 C 1.9292634787 -2.6032031297 -1.8924484483 C 2.7569562047 -2.3842473636 -1.0184036597 C 3.2763301592 -1.8988334634 0.1112620641 C 3.2970375622 -1.2934068936 1.2114600660 C 2.9075943581 -0.6209515281 2.3052955962 C 2.3091599288 0.2490859607 2.8965358693 18 # ORCA AIMD Position Step 914, t=914.00 fs, E_Pot=-685.23478265 Hartree, Unit is Angstrom C 1.2535299324 1.0411794104 3.0824443237 C 0.2818143967 1.7344141615 2.8952571807 C -0.8700398420 2.2132425547 2.4455379368 C -1.9503142748 2.3007500929 1.8591779196 C -2.9147421237 2.1279551312 0.8892185068 C -3.2828821977 1.7514071956 -0.1971299832 C -3.3966196456 1.2098002633 -1.3990283054 C -3.0476296921 0.4903906665 -2.3380772799 C -2.1879949514 -0.4206576230 -2.8299239804 C -1.3284866067 -1.2456692948 -3.0333517057 C -0.2266906268 -1.9354136320 -2.9732191201 C 0.8398876538 -2.4708703470 -2.6646334803 C 1.9289148922 -2.6064594809 -1.8905575190 C 2.7572769520 -2.3834226709 -1.0176816345 C 3.2830885696 -1.8978636532 0.1124883679 C 3.2999038911 -1.3024986900 1.2122499303 C 2.9068126952 -0.6239293810 2.3029075518 C 2.3114563338 0.2439855190 2.8956702719 18 # ORCA AIMD Position Step 915, t=915.00 fs, E_Pot=-685.23567633 Hartree, Unit is Angstrom C 1.2547513678 1.0355599186 3.0791150426 C 0.2765774327 1.7255144066 2.8977938017 C -0.8760095887 2.2089875918 2.4455600839 C -1.9443399619 2.3013940187 1.8595246528 C -2.9233179413 2.1271204797 0.8887640017 C -3.2828589317 1.7526816178 -0.1959303724 C -3.3909725705 1.2126970971 -1.3971826628 C -3.0460778878 0.5027063642 -2.3403004336 C -2.1901135446 -0.4101599251 -2.8352268060 C -1.3307023440 -1.2437015654 -3.0355233435 C -0.2268396643 -1.9301871565 -2.9704815556 C 0.8363352249 -2.4691869881 -2.6623628478 C 1.9289855660 -2.6096387051 -1.8884932511 C 2.7573312643 -2.3828048627 -1.0174190033 C 3.2898074207 -1.8957892921 0.1160509806 C 3.3029333760 -1.3130685759 1.2111799693 C 2.9068582874 -0.6272787993 2.2996749140 C 2.3131741453 0.2390899125 2.8952467584 18 # ORCA AIMD Position Step 916, t=916.00 fs, E_Pot=-685.23686426 Hartree, Unit is Angstrom C 1.2562764177 1.0302331858 3.0760448348 C 0.2715524023 1.7166219877 2.9006843830 C -0.8832858588 2.2048175309 2.4452212535 C -1.9389874544 2.3019541854 1.8591500038 C -2.9301212630 2.1268844042 0.8902896795 C -3.2836170290 1.7543026428 -0.1949851549 C -3.3851686252 1.2146759406 -1.3967011019 C -3.0444271420 0.5153191354 -2.3417176093 C -2.1929011572 -0.3994743557 -2.8408211364 C -1.3341069086 -1.2408212798 -3.0380257367 C -0.2247937343 -1.9265679407 -2.9675062816 C 0.8321458857 -2.4669618316 -2.6601238889 C 1.9294045331 -2.6126950174 -1.8863001891 C 2.7571784492 -2.3823605902 -1.0174997112 C 3.2963832908 -1.8930008637 0.1212546930 C 3.3061139884 -1.3247313419 1.2088397010 C 2.9077639121 -0.6310237724 2.2955855310 C 2.3143428867 0.2343608575 2.8952293029 18 # ORCA AIMD Position Step 917, t=917.00 fs, E_Pot=-685.23760386 Hartree, Unit is Angstrom C 1.2577450045 1.0254391795 3.0732323329 C 0.2668979745 1.7076532950 2.9039189605 C -0.8911026636 2.2006261633 2.4449120335 C -1.9350289871 2.3024656051 1.8576503871 C -2.9350108805 2.1272925716 0.8939290604 C -3.2851660674 1.7562647844 -0.1943124853 C -3.3793398576 1.2159310480 -1.3973851690 C -3.0426346705 0.5280543237 -2.3425464006 C -2.1959902989 -0.3889767153 -2.8468004677 C -1.3388624309 -1.2368032527 -3.0407888606 C -0.2209284669 -1.9243821473 -2.9643774637 C 0.8276050387 -2.4643245896 -2.6578287514 C 1.9301454405 -2.6155873303 -1.8839799969 C 2.7569068110 -2.3820411398 -1.0177741018 C 3.3026875915 -1.8899990553 0.1271686247 C 3.3094388404 -1.3370061005 1.2059961835 C 2.9094616059 -0.6350617079 2.2907447766 C 2.3151574155 0.2295912153 2.8954785933 18 # ORCA AIMD Position Step 918, t=918.00 fs, E_Pot=-685.23755424 Hartree, Unit is Angstrom C 1.2588818524 1.0213507662 3.0706792296 C 0.2626628801 1.6985764902 2.9074556110 C -0.8986778288 2.1962910627 2.4450357384 C -1.9331217451 2.3029728897 1.8547054402 C -2.9380061990 2.1283021139 0.8995133406 C -3.2874436294 1.7586130258 -0.1937499986 C -3.3736618927 1.2167826388 -1.3988452512 C -3.0405896492 0.5406253637 -2.3431616140 C -2.1991033204 -0.3789461827 -2.8532322514 C -1.3448927418 -1.2315940689 -3.0437510013 C -0.2159648675 -1.9232569052 -2.9612450832 C 0.8232012955 -2.4614959204 -2.6553048333 C 1.9311276424 -2.6182867562 -1.8815893418 C 2.7566344976 -2.3817792298 -1.0180471714 C 3.3085992833 -1.8873865896 0.1326486885 C 3.3128978303 -1.3493202039 1.2036186737 C 2.9118307058 -0.6392255262 2.2853071932 C 2.3158368173 0.2245249316 2.8958097730 18 # ORCA AIMD Position Step 919, t=919.00 fs, E_Pot=-685.23698166 Hartree, Unit is Angstrom C 1.2595266231 1.0180519737 3.0683919574 C 0.2587944195 1.6894122638 2.9112321422 C -0.9053970546 2.1916961695 2.4459092678 C -1.9336409267 2.3035208142 1.8501809679 C -2.9392907887 2.1297901146 0.9065884509 C -3.2903293767 1.7614362517 -0.1929963118 C -3.3683248541 1.2176219995 -1.4005599816 C -3.0381550698 0.5527062671 -2.3440198651 C -2.2020737323 -0.3695458806 -2.8601565880 C -1.3519135052 -1.2253059464 -3.0468676485 C -0.2108304880 -1.9226964369 -2.9583025658 C 0.8195190401 -2.4587468825 -2.6523450786 C 1.9322544489 -2.6207760940 -1.8792037639 C 2.7564886408 -2.3815079451 -1.0181234736 C 3.3140185522 -1.8857521072 0.1365549034 C 3.3164884214 -1.3611281603 1.2026711897 C 2.9147187843 -0.6433123707 2.2794687062 C 2.3165891749 0.2189048440 2.8960258471 18 # ORCA AIMD Position Step 920, t=920.00 fs, E_Pot=-685.23661616 Hartree, Unit is Angstrom C 1.2596664019 1.0155181842 3.0663799638 C 0.2551517641 1.6802325943 2.9151732123 C -0.9109375481 2.1867569939 2.4476923741 C -1.9365802444 2.3041417719 1.8441887603 C -2.9391815667 2.1315836440 0.9145024038 C -3.2936725486 1.7648378438 -0.1916868242 C -3.3635108633 1.2188534097 -1.4019584549 C -3.0351902580 0.5639794268 -2.3455875473 C -2.2048564972 -0.3608129322 -2.8675843704 C -1.3594816992 -1.2181907917 -3.0501145522 C -0.2064980769 -1.9221730579 -2.9557534523 C 0.8171305188 -2.4563484490 -2.6487453587 C 1.9334249727 -2.6230486200 -1.8769072874 C 2.7565870805 -2.3811725746 -1.0178394519 C 3.3188777259 -1.8855591469 0.1379750000 C 3.3202209912 -1.3720190416 1.2039035928 C 2.9179692975 -0.6471192784 2.2734441270 C 2.3175565229 0.2125387217 2.8959569464 18 # ORCA AIMD Position Step 921, t=921.00 fs, E_Pot=-685.23703379 Hartree, Unit is Angstrom C 1.2594350593 1.0136181388 3.0646530321 C 0.2515367298 1.6711536450 2.9191976164 C -0.9153133290 2.1814411355 2.4503544906 C -1.9415232606 2.3048465156 1.8371092122 C -2.9380912501 2.1334900401 0.9225054165 C -3.2973215601 1.7689085881 -0.1894789270 C -3.3593666621 1.2208212795 -1.4025267707 C -3.0315885530 0.5741960696 -2.3482449368 C -2.2075099810 -0.3526784119 -2.8754977011 C -1.3670637474 -1.2106002113 -3.0534886679 C -0.2038034380 -1.9212274204 -2.9537678644 C 0.8164617963 -2.4545068327 -2.6443540041 C 1.9345569243 -2.6251008884 -1.8747713346 C 2.7570167645 -2.3807472749 -1.0170963696 C 3.3231457167 -1.8870435770 0.1364428066 C 3.3241217086 -1.3818108549 1.2076420966 C 2.9214403321 -0.6504674884 2.2674531578 C 2.3187799427 0.2053450784 2.8954878206 18 # ORCA AIMD Position Step 922, t=922.00 fs, E_Pot=-685.23812627 Hartree, Unit is Angstrom C 1.2590847737 1.0121400736 3.0632176232 C 0.2477291311 1.6623159596 2.9232225131 C -0.9188185883 2.1757662950 2.4536988452 C -1.9477156319 2.3056245586 1.8295533013 C -2.9364873290 2.1353339775 0.9298511971 C -3.3011477535 1.7736948376 -0.1861377839 C -3.3559755459 1.2237460738 -1.4019058860 C -3.0273171275 0.5832359176 -2.3521895053 C -2.2101596133 -0.3450063159 -2.8838545998 C -1.3740975470 -1.2029416051 -3.0569998176 C -0.2032875929 -1.9195540177 -2.9524438147 C 0.8176633194 -2.4533031544 -2.6391196616 C 1.9356014287 -2.6269300530 -1.8728441626 C 2.7578202772 -2.3802379182 -1.0158732853 C 3.3268298155 -1.8901643667 0.1320617824 C 3.3282293253 -1.3905920138 1.2136730025 C 2.9250231859 -0.6532226214 2.2617023105 C 2.3201814269 0.1973814227 2.8945765203 18 # ORCA AIMD Position Step 923, t=923.00 fs, E_Pot=-685.23917210 Hartree, Unit is Angstrom C 1.2589177598 1.0108303134 3.0620740053 C 0.2435203627 1.6538644901 2.9271706704 C -0.9219176419 2.1697915454 2.4574214284 C -1.9541967648 2.3064523138 1.8222745667 C -2.9348452349 2.1369745043 0.9358928941 C -3.3050649621 1.7791803025 -0.1815955569 C -3.3533377375 1.2276836891 -1.3999636025 C -3.0224497997 0.5911651101 -2.3573648860 C -2.2129471283 -0.3376451189 -2.8926068363 C -1.3800607542 -1.1956216086 -3.0606698100 C -0.2050904839 -1.9170552637 -2.9517725864 C 0.8205280250 -2.4526530605 -2.6331228278 C 1.9365486020 -2.6285360925 -1.8711416995 C 2.7589901629 -2.3796878278 -1.0142405385 C 3.3299793434 -1.8946203642 0.1254913914 C 3.3325953706 -1.3986903121 1.2212839787 C 2.9286543241 -0.6553168704 2.2563571695 C 2.3215845510 0.1888345563 2.8932614998 18 # ORCA AIMD Position Step 924, t=924.00 fs, E_Pot=-685.23942472 Hartree, Unit is Angstrom C 1.2592246169 1.0094385308 3.0612111086 C 0.2387692470 1.6459016671 2.9309824613 C -0.9251119213 2.1635913454 2.4611947903 C -1.9599974063 2.3073012152 1.8160358930 C -2.9335810953 2.1383374610 0.9401805944 C -3.3090496573 1.7852800117 -0.1759898492 C -3.3513637114 1.2325266808 -1.3968076631 C -3.0171615040 0.5982321187 -2.3634607342 C -2.2159830961 -0.3304695651 -2.9017123091 C -1.3845382475 -1.1889828336 -3.0645194205 C -0.2089660573 -1.9138304420 -2.9516430265 C 0.8245165045 -2.4523183968 -2.6265677354 C 1.9374323834 -2.6299182158 -1.8696444279 C 2.7604763843 -2.3791705253 -1.0123359378 C 3.3326796852 -1.8999526750 0.1177519336 C 3.3372740635 -1.4065787156 1.2294527721 C 2.9323230960 -0.6567554867 2.2515244057 C 2.3227283631 0.1799976977 2.8916501484 18 # ORCA AIMD Position Step 925, t=925.00 fs, E_Pot=-685.23868086 Hartree, Unit is Angstrom C 1.2601977447 1.0077693905 3.0606025031 C 0.2334322671 1.6384636192 2.9346214336 C -0.9288237182 2.1572356941 2.4647386224 C -1.9643061362 2.3081462448 1.8114847157 C -2.9329921672 2.1394178707 0.9425247873 C -3.3131430894 1.7918518934 -0.1696443979 C -3.3498957225 1.2380406394 -1.3927474266 C -3.0117030720 0.6048318507 -2.3699708056 C -2.2193024509 -0.3234249576 -2.9111600216 C -1.3872786257 -1.1832471330 -3.0685660011 C -0.2143678114 -1.9101325898 -2.9518594176 C 0.8288669736 -2.4519572380 -2.6197398577 C 1.9383074934 -2.6310743281 -1.8683116009 C 2.7621951714 -2.3787869723 -1.0103548191 C 3.3350502185 -1.9056541201 0.1099935717 C 3.3423161528 -1.4147546115 1.2371036850 C 2.9360694704 -0.6576128299 2.2472373104 C 2.3233252327 0.1712134062 2.8898981784 18 # ORCA AIMD Position Step 926, t=926.00 fs, E_Pot=-685.23734501 Hartree, Unit is Angstrom C 1.2618913519 1.0057176460 3.0602107274 C 0.2275846068 1.6315065764 2.9380784940 C -0.9333154596 2.1507700878 2.4678737121 C -1.9666026746 2.3089639007 1.8090561507 C -2.9332019979 2.1402925226 0.9430231208 C -3.3174481399 1.7987068167 -0.1630458934 C -3.3487423566 1.2439314266 -1.3882055817 C -3.0063561060 0.6114223656 -2.3762930500 C -2.2228475542 -0.3165462169 -2.9209639512 C -1.3882087865 -1.1784874353 -3.0728149583 C -0.2206020309 -1.9062890018 -2.9521906613 C 0.8327472406 -2.4511953749 -2.6129524881 C 1.9392327638 -2.6320018310 -1.8670987321 C 2.7640515708 -2.3786464142 -1.0085062426 C 3.3372256828 -1.9112696878 0.1032771971 C 3.3477533070 -1.4236321210 1.2433202136 C 2.9399763964 -0.6580234575 2.2434507066 C 2.3230987965 0.1628162778 2.8881723990 18 # ORCA AIMD Position Step 927, t=927.00 fs, E_Pot=-685.23611778 Hartree, Unit is Angstrom C 1.2641912408 1.0032869088 3.0599922101 C 0.2214244614 1.6249118768 2.9413695795 C -0.9386555937 2.1442115104 2.4705431186 C -1.9667173765 2.3097350209 1.8089243955 C -2.9341470439 2.1411043435 0.9420397458 C -3.3221132997 1.8056274962 -0.1567882851 C -3.3477120986 1.2499024735 -1.3836357649 C -3.0013915894 0.6184511416 -2.3818230856 C -2.2264645070 -0.3099620053 -2.9311598398 C -1.3874333950 -1.1746232314 -3.0772608145 C -0.2269517813 -1.9026409424 -2.9524080161 C 0.8353821055 -2.4496861599 -2.6064992925 C 1.9402540507 -2.6326967493 -1.8659684479 C 2.7659582105 -2.3788516061 -1.0069853651 C 3.3393374293 -1.9164554661 0.0984365407 C 3.3535934996 -1.4334767847 1.2474701981 C 2.9441455777 -0.6581542891 2.2400619741 C 2.3218363135 0.1550736914 2.8866152392 18 # ORCA AIMD Position Step 928, t=928.00 fs, E_Pot=-685.23555707 Hartree, Unit is Angstrom C 1.2668260585 1.0005840199 3.0599030513 C 0.2152504495 1.6185050567 2.9445276203 C -0.9447054797 2.1375427472 2.4728203871 C -1.9648371378 2.3104464758 1.8109915792 C -2.9355976031 2.1420440926 0.9401416264 C -3.3273040150 1.8123974136 -0.1514941389 C -3.3466409608 1.2556900812 -1.3794632877 C -2.9970298185 0.6262794699 -2.3860423196 C -2.2299295204 -0.3038670279 -2.9417846624 C -1.3852155703 -1.1714392209 -3.0818831860 C -0.2327709208 -1.8994939978 -2.9523150596 C 0.8361566399 -2.4471594461 -2.6006172309 C 1.9413870263 -2.6331501907 -1.8649020629 C 2.7678473871 -2.3794882735 -1.0059492100 C 3.3414965950 -1.9210083169 0.0959976852 C 3.3598123948 -1.4443719549 1.2492629596 C 2.9486682051 -0.6581702778 2.2369450589 C 2.3194308562 0.1481453180 2.8853096258 18 # ORCA AIMD Position Step 929, t=929.00 fs, E_Pot=-685.23589446 Hartree, Unit is Angstrom C 1.2694023016 0.9977989279 3.0599047975 C 0.2094192855 1.6120899340 2.9475939690 C -0.9511297656 2.1307189006 2.4749003282 C -1.9614553693 2.3110996475 1.8149251864 C -2.9372234176 2.1433098862 0.9379742749 C -3.3331659270 1.8188256999 -0.1477149895 C -3.3454114076 1.2610893442 -1.3760429863 C -2.9934117397 0.6351303104 -2.3885749823 C -2.2329857992 -0.2984819679 -2.9528549604 C -1.3819423512 -1.1686190612 -3.0866506535 C -0.2375394022 -1.8970947501 -2.9517659634 C 0.8346737344 -2.4434457369 -2.5954672960 C 1.9426163183 -2.6333459011 -1.8638982882 C 2.7696762223 -2.3806154822 -1.0054994648 C 3.3437770397 -1.9248730814 0.0961460967 C 3.3663543254 -1.4562145248 1.2487481339 C 2.9535914027 -0.6581984324 2.2339891706 C 2.3159153612 0.1420469319 2.8842523171 18 # ORCA AIMD Position Step 930, t=930.00 fs, E_Pot=-685.23699166 Hartree, Unit is Angstrom C 1.2714929875 0.9951496393 3.0599719943 C 0.2042844927 1.6054852004 2.9506069157 C -0.9574273641 2.1236728962 2.4770832412 C -1.9573050683 2.3117117052 1.8202007911 C -2.9386640021 2.1450755609 0.9361378104 C -3.3397889715 1.8247817440 -0.1458178094 C -3.3439642780 1.2659689275 -1.3736350648 C -2.9905613173 0.6450287122 -2.3892510652 C -2.2354033065 -0.2939871781 -2.9643312500 C -1.3780633098 -1.1657998300 -3.0915249656 C -0.2409194969 -1.8955995429 -2.9506855105 C 0.8307995606 -2.4384913653 -2.5911071753 C 1.9438777188 -2.6332657857 -1.8629906192 C 2.7714333312 -2.3822540917 -1.0056720086 C 3.3462105449 -1.9281504191 0.0987051173 C 3.3731342523 -1.4687154463 1.2463181148 C 2.9588959171 -0.6583090134 2.2311232406 C 2.3114539068 0.1366603710 2.8833431966 18 # ORCA AIMD Position Step 931, t=931.00 fs, E_Pot=-685.23840536 Hartree, Unit is Angstrom C 1.2726753169 0.9928620864 3.0600932076 C 0.2001487220 1.5985478177 2.9535997436 C -0.9630220062 2.1163247115 2.4797190279 C -1.9532016504 2.3123242103 1.8262256061 C -2.9396405425 2.1474402441 0.9350207401 C -3.3471749580 1.8302232045 -0.1459050038 C -3.3422933506 1.2702697404 -1.3723859912 C -2.9884075538 0.6558367999 -2.3880964115 C -2.2370103256 -0.2904863519 -2.9761260535 C -1.3740319761 -1.1626299405 -3.0964727202 C -0.2427536587 -1.8950760095 -2.9490609111 C 0.8246462720 -2.4323548647 -2.5875043813 C 1.9450673328 -2.6328856239 -1.8622337077 C 2.7731392346 -2.3843885446 -1.0064305355 C 3.3487827453 -1.9310662499 0.1031798078 C 3.3800568074 -1.4814610556 1.2426193916 C 2.9645010871 -0.6585106791 2.2283364227 C 2.3063387932 0.1317431948 2.8824045533 18 # ORCA AIMD Position Step 932, t=932.00 fs, E_Pot=-685.23955520 Hartree, Unit is Angstrom C 1.2726398618 0.9910985213 3.0602709443 C 0.1971953718 1.5912051493 2.9565923687 C -0.9673564513 2.1085929483 2.4831503440 C -1.9499163337 2.3129886073 1.8324277234 C -2.9400057788 2.1504167068 0.9347250707 C -3.3552216634 1.8352072582 -0.1477671900 C -3.3404551696 1.2740289887 -1.3722931249 C -2.9867634085 0.6672320804 -2.3853718688 C -2.2377264085 -0.2879727753 -2.9880964546 C -1.3702433350 -1.1588128228 -3.1014643835 C -0.2431397430 -1.8954622971 -2.9469640122 C 0.8166042147 -2.4252172785 -2.5845190528 C 1.9460562768 -2.6321764965 -1.8616938134 C 2.7748289438 -2.3869772156 -1.0076927959 C 3.3514405562 -1.9339619714 0.1087857681 C 3.3870307820 -1.4939398818 1.2385288610 C 2.9702690045 -0.6587584329 2.2256670294 C 2.3009296497 0.1269844403 2.8812066809 18 # ORCA AIMD Position Step 933, t=933.00 fs, E_Pot=-685.23994005 Hartree, Unit is Angstrom C 1.2712631213 0.9899094396 3.0605203434 C 0.1954612459 1.5834626658 2.9595920620 C -0.9700230604 2.1004210331 2.4876355132 C -1.9480400713 2.3137484596 1.8383554870 C -2.9397550311 2.1539366066 0.9350735542 C -3.3637394970 1.8398778889 -0.1509254096 C -3.3385584700 1.2773741750 -1.3732076043 C -2.9853472701 0.6787458885 -2.3815467764 C -2.2375828524 -0.2863107790 -3.0000550856 C -1.3669682662 -1.1541587181 -3.1064796086 C -0.2424502426 -1.8965552255 -2.9445531006 C 0.8073181716 -2.4173704759 -2.5819081938 C 1.9466916212 -2.6311103645 -1.8614520094 C 2.7765515567 -2.3899573181 -1.0093402841 C 3.3541055687 -1.9372449104 0.1145669950 C 3.3939813985 -1.5056111417 1.2350343815 C 2.9760367357 -0.6589829714 2.2231838867 C 2.2955798195 0.1220780986 2.8795123392 18 # ORCA AIMD Position Step 934, t=934.00 fs, E_Pot=-685.23939519 Hartree, Unit is Angstrom C 1.2686490285 0.9892039086 3.0608646458 C 0.1948208686 1.5754097149 2.9625940354 C -0.9708760173 2.0918004393 2.4932752580 C -1.9478655716 2.3146142282 1.8437644609 C -2.9390063219 2.1578747979 0.9356774425 C -3.3724827211 1.8444314683 -0.1547369509 C -3.3367533947 1.2805142974 -1.3748422875 C -2.9838165322 0.6898185730 -2.3772460977 C -2.2367179010 -0.2852471215 -3.0117908204 C -1.3643222505 -1.1486089827 -3.1115063333 C -0.2413169500 -1.8980177087 -2.9420671221 C 0.7976334162 -2.4091968097 -2.5793506218 C 1.9468234012 -2.6296607529 -1.8615852908 C 2.7783589819 -2.3932582631 -1.0112393866 C 3.3566872055 -1.9413202463 0.1195602853 C 3.4008579094 -1.5159824760 1.2330760988 C 2.9816470013 -0.6591175220 2.2209626034 C 2.2905735816 0.1167859381 2.8771184322 18 # ORCA AIMD Position Step 935, t=935.00 fs, E_Pot=-685.23818490 Hartree, Unit is Angstrom C 1.2651118585 0.9887648833 3.0613313915 C 0.1950076030 1.5672044889 2.9655873663 C -0.9700708650 2.0827841242 2.4999857684 C -1.9493563683 2.3155506622 1.8486431093 C -2.9379579163 2.1620786439 0.9360365639 C -3.3811870465 1.8490861839 -0.1585068062 C -3.3352132736 1.2837054198 -1.3768177382 C -2.9818156065 0.6998712875 -2.3731743189 C -2.2353534468 -0.2844439103 -3.0230905730 C -1.3622744470 -1.1422301780 -3.1165427201 C -0.2405361492 -1.8994259866 -2.9397952585 C 0.7885092534 -2.4011296519 -2.5764785363 C 1.9463161374 -2.6277964830 -1.8621563458 C 2.7802740146 -2.3968262732 -1.0132902024 C 3.3591158473 -1.9465060096 0.1230016573 C 3.4076294800 -1.5246854303 1.2333801572 C 2.9869736518 -0.6591198545 2.2190598372 C 2.2860992015 0.1109657748 2.8738855800 18 # ORCA AIMD Position Step 936, t=936.00 fs, E_Pot=-685.23693924 Hartree, Unit is Angstrom C 1.2611639173 0.9882504725 3.0619485699 C 0.1956413840 1.5590613258 2.9685576593 C -0.9680553271 2.0734968705 2.5075047265 C -1.9521801007 2.3164672189 1.8531863920 C -2.9368236721 2.1664019215 0.9356695085 C -3.3896120814 1.8540353336 -0.1616187728 C -3.3341060453 1.2872099578 -1.3787347820 C -2.9790145472 0.7083714757 -2.3700087942 C -2.2337743132 -0.2835058473 -3.0337528848 C -1.3606708735 -1.1351979040 -3.1215973166 C -0.2409405025 -1.9003357802 -2.9380381122 C 0.7808705113 -2.3935889750 -2.5729369512 C 1.9450792759 -2.6254903889 -1.8631947271 C 2.7822928101 -2.4006244679 -1.0154304551 C 3.3613504641 -1.9529681520 0.1245015755 C 3.4142798674 -1.5315399818 1.2362822931 C 2.9919365308 -0.6589845868 2.2175064240 C 2.2822186723 0.1046032148 2.8697541741 18 # ORCA AIMD Position Step 937, t=937.00 fs, E_Pot=-685.23630392 Hartree, Unit is Angstrom C 1.2574379266 0.9872452705 3.0627388630 C 0.1962882816 1.5512209275 2.9714936689 C -0.9654771565 2.0641189850 2.5154459418 C -1.9558202772 2.3172286296 1.8577149110 C -2.9357789867 2.1707343578 0.9342108826 C -3.3975661402 1.8594215650 -0.1636173978 C -3.3335625737 1.2912366280 -1.3802680280 C -2.9751589912 0.7149065216 -2.3682891884 C -2.2322922335 -0.2820252270 -3.0435995618 C -1.3592856686 -1.1277560598 -3.1266837188 C -0.2432108389 -1.9003782198 -2.9370456651 C 0.7754349525 -2.3869047886 -2.5684551634 C 1.9430861692 -2.6227193991 -1.8646849234 C 2.7843766910 -2.4046388286 -1.0176451125 C 3.3633903104 -1.9606811681 0.1241377659 C 3.4207950396 -1.5365843289 1.2416440107 C 2.9965095822 -0.6587483589 2.2162998860 C 2.2788775175 0.0978058346 2.8647501523 18 # ORCA AIMD Position Step 938, t=938.00 fs, E_Pot=-685.23658910 Hartree, Unit is Angstrom C 1.2545823906 0.9853263153 3.0637162592 C 0.1965373761 1.5439135085 2.9743919093 C -0.9630661868 2.0548673749 2.5233704938 C -1.9597096785 2.3176774465 1.8625749220 C -2.9349186195 2.1750112596 0.9314818608 C -3.4049185747 1.8653151612 -0.1642592084 C -3.3336446423 1.2958876895 -1.3812561226 C -2.9701137422 0.7192441233 -2.3683116548 C -2.2312035579 -0.2796297754 -3.0524833591 C -1.3578840970 -1.1201700232 -3.1318188184 C -0.2476884958 -1.8993523551 -2.9369542496 C 0.7725407312 -2.3812429370 -2.5629173125 C 1.9403867925 -2.6194710232 -1.8665595731 C 2.7864573510 -2.4088707329 -1.0199582364 C 3.3652729529 -1.9694367471 0.1224231814 C 3.4271545404 -1.5400544570 1.2488834933 C 3.0007186706 -0.6584891060 2.2154029572 C 2.2759306295 0.0907818029 2.8589793921 18 # ORCA AIMD Position Step 939, t=939.00 fs, E_Pot=-685.23754036 Hartree, Unit is Angstrom C 1.2531343716 0.9821421567 3.0648796306 C 0.1960894026 1.5373111209 2.9772620178 C -0.9615153941 2.0459645654 2.5308583002 C -1.9633527545 2.3176579168 1.8680465297 C -2.9342290286 2.1792230608 0.9275309455 C -3.4116064384 1.8717067197 -0.1635349311 C -3.3343252438 1.3011237760 -1.3817544458 C -2.9638918378 0.7213737214 -2.3700680723 C -2.2307423864 -0.2760362862 -3.0602957399 C -1.3562822362 -1.1126709221 -3.1370168669 C -0.2542634396 -1.8972788470 -2.9377444451 C 0.7720461702 -2.3765633971 -2.5564089305 C 1.9371124352 -2.6157503746 -1.8686994792 C 2.7884507169 -2.4133301479 -1.0224118292 C 3.3670614683 -1.9788957169 0.1201578825 C 3.4333279877 -1.5423270319 1.2571139913 C 3.0046352085 -0.6583183196 2.2147485459 C 2.2731782557 0.0838051325 2.8526133442 18 # ORCA AIMD Position Step 940, t=940.00 fs, E_Pot=-685.23852491 Hartree, Unit is Angstrom C 1.2534007171 0.9774839600 3.0662102243 C 0.1948333907 1.5314829273 2.9801305759 C -0.9613807518 2.0376058550 2.5375703208 C -1.9664159625 2.3170388514 1.8742816004 C -2.9335810700 2.1834148241 0.9226358427 C -3.4176363377 1.8785097398 -0.1616624819 C -3.3354869345 1.3067712337 -1.3820289878 C -2.9566571528 0.7215085431 -2.3732444506 C -2.2310348835 -0.2710929906 -3.0669833993 C -1.3543952110 -1.1054105825 -3.1422898650 C -0.2623922209 -1.8943907273 -2.9392444307 C 0.7733514429 -2.3726348533 -2.5492061135 C 1.9334599817 -2.6115801753 -1.8709469820 C 2.7902828339 -2.4180207126 -1.0250324249 C 3.3688246739 -1.9886694610 0.1182257254 C 3.4392817925 -1.5438426282 1.2653375932 C 3.0083646686 -0.6583681591 2.2142475580 C 2.2704071024 0.0771667490 2.8458612251 18 # ORCA AIMD Position Step 941, t=941.00 fs, E_Pot=-685.23893359 Hartree, Unit is Angstrom C 1.2553853093 0.9713259957 3.0676731176 C 0.1928789304 1.5263734316 2.9830400700 C -0.9630114968 2.0299282465 2.5432928423 C -1.9687734852 2.3157300801 1.8812776639 C -2.9327455491 2.1876779153 0.9172641343 C -3.4230766087 1.8855761348 -0.1590513002 C -3.3369464165 1.3125655929 -1.3824852332 C -2.9486968554 0.7200485215 -2.3772931896 C -2.2320716707 -0.2648054941 -3.0725558950 C -1.3522562019 -1.0984307221 -3.1476475498 C -0.2712451847 -1.8910601811 -2.9411755288 C 0.7755450247 -2.3691009592 -2.5417195312 C 1.9296697698 -2.6069997132 -1.8731249259 C 2.7919127366 -2.4229320060 -1.0278020384 C 3.3706154405 -1.9983989743 0.1174098201 C 3.4449859180 -1.5450309460 1.2726242212 C 3.0120279861 -0.6587737506 2.2138037979 C 2.2674344198 0.0711215756 2.8389337975 18 # ORCA AIMD Position Step 942, t=942.00 fs, E_Pot=-685.23853390 Hartree, Unit is Angstrom C 1.2587882149 0.9638272929 3.0692239815 C 0.1905267495 1.5218133235 2.9860405581 C -0.9665113619 2.0229899928 2.5479600265 C -1.9705105922 2.3136925247 1.8888838995 C -2.9314324817 2.1921317695 0.9119942662 C -3.4280373482 1.8927201284 -0.1562356951 C -3.3384917199 1.3182115947 -1.3835671969 C -2.9403766674 0.7175154111 -2.3815421866 C -2.2337049766 -0.2573350539 -3.0770881909 C -1.3500052080 -1.0916643765 -3.1530957814 C -0.2799091115 -1.8876994208 -2.9432217123 C 0.7776088086 -2.3655686547 -2.5344099369 C 1.9259952330 -2.6020601668 -1.8750574946 C 2.7933460884 -2.4280346282 -1.0306394397 C 3.3724547727 -2.0078129070 0.1182659578 C 3.4504182765 -1.5462521391 1.2782378329 C 3.0157384822 -0.6596523808 2.2133313290 C 2.2641486336 0.0658419862 2.8320063512 18 # ORCA AIMD Position Step 943, t=943.00 fs, E_Pot=-685.23757194 Hartree, Unit is Angstrom C 1.2630676985 0.9552974315 3.0708180873 C 0.1881896801 1.5175609927 2.9891784399 C -0.9717328994 2.0167633466 2.5516551775 C -1.9718963906 2.3109409865 1.8968291175 C -2.9293487412 2.1968968686 0.9074078084 C -3.4326357544 1.8997470768 -0.1537808167 C -3.3399173839 1.3234426696 -1.3856644262 C -2.9320944119 0.7144799637 -2.3853022092 C -2.2356701107 -0.2489723757 -3.0807131874 C -1.3478516606 -1.0849665335 -3.1586355747 C -0.2875669098 -1.8846736701 -2.9450937722 C 0.7786061093 -2.3616838975 -2.5277086509 C 1.9226716667 -2.5968170341 -1.8765861973 C 2.7946356756 -2.4332788149 -1.0334014114 C 3.3743256260 -2.0167558635 0.1210697627 C 3.4555642292 -1.5477604617 1.2816957195 C 3.0195783129 -0.6610864892 2.2127716360 C 2.2605419055 0.0613858730 2.8251898084 18 # ORCA AIMD Position Step 944, t=944.00 fs, E_Pot=-685.23658718 Hartree, Unit is Angstrom C 1.2675399273 0.9461429773 3.0724204873 C 0.1862935800 1.5133555528 2.9924822285 C -0.9783032019 2.0111414674 2.5545930899 C -1.9733313789 2.3075410657 1.9047639365 C -2.9262611767 2.2020641671 0.9039742225 C -3.4369555125 1.9064835592 -0.1521807558 C -3.3410532569 1.3280628513 -1.3890430718 C -2.9242414772 0.7114998515 -2.3879529084 C -2.2376195329 -0.2401017662 -3.0836080436 C -1.3460295956 -1.0781574474 -3.1642638367 C -0.2936111276 -1.8822431391 -2.9465713648 C 0.7778122614 -2.3571797014 -2.5219580179 C 1.9198901903 -2.5913210893 -1.8775829358 C 2.7958662742 -2.4385996704 -1.0358994796 C 3.3761770399 -2.0251908876 0.1258160854 C 3.4604137158 -1.5496926356 1.2827806769 C 3.0235785502 -0.6631088523 2.2121050308 C 2.2567272037 0.0576839826 2.8185179280 18 # ORCA AIMD Position Step 945, t=945.00 fs, E_Pot=-685.23609052 Hartree, Unit is Angstrom C 1.2714834671 0.9368103702 3.0740121196 C 0.1851907106 1.5089662853 2.9959546541 C -0.9856767887 2.0059563313 2.5570846978 C -1.9752767061 2.3035988035 1.9123103652 C -2.9220560467 2.2076674479 0.9019492889 C -3.4410084389 1.9128048096 -0.1517643081 C -3.3417844420 1.3319676737 -1.3938081158 C -2.9171714369 0.7090718113 -2.3890053947 C -2.2391694593 -0.2311533326 -3.0859768885 C -1.3447462652 -1.0710698274 -3.1699679525 C -0.2977020253 -1.8805347816 -2.9475243797 C 0.7747905432 -2.3519021938 -2.5173789207 C 1.9177774242 -2.5856148493 -1.8779575731 C 2.7971325211 -2.4439225199 -1.0379281800 C 3.3779338797 -2.0331867579 0.1322508710 C 3.4649598764 -1.5520677716 1.2815260333 C 3.0277122762 -0.6657003931 2.2113529272 C 2.2529320824 0.0545519007 2.8119496249 18 # ORCA AIMD Position Step 946, t=946.00 fs, E_Pot=-685.23632100 Hartree, Unit is Angstrom C 1.2742378587 0.9277298472 3.0755914774 C 0.1850992183 1.5042287771 2.9995685692 C -0.9932173103 2.0010087642 2.5594864980 C -1.9781719367 2.2992438889 1.9191195633 C -2.9167794929 2.2136669299 0.9013121679 C -3.4447094804 1.9186490025 -0.1526365434 C -3.3420598907 1.3351542478 -1.3998897694 C -2.9111723895 0.7075875080 -2.3881432059 C -2.2399500899 -0.2225494359 -3.0880276179 C -1.3441432018 -1.0635936947 -3.1757232597 C -0.2997880247 -1.8795291372 -2.9479247578 C 0.7694325569 -2.3458215078 -2.5140498629 C 1.9163844599 -2.5797290049 -1.8776605174 C 2.7985137979 -2.4491716151 -1.0392978997 C 3.3795075952 -2.0408991352 0.1399108915 C 3.4691977837 -1.5547941948 1.2781935120 C 3.0319004393 -0.6687961785 2.2105696397 C 2.2494691525 0.0517229378 2.8053888817 18 # ORCA AIMD Position Step 947, t=947.00 fs, E_Pot=-685.23710652 Hartree, Unit is Angstrom C 1.2752917135 0.9192597168 3.0771701734 C 0.1860688413 1.4990665518 3.0032690499 C -1.0003017706 1.9961032130 2.5621382218 C -1.9823429283 2.2946070924 1.9249354630 C -2.9106483148 2.2199471836 0.9017571411 C -3.4478771309 1.9240199819 -0.1546729555 C -3.3418986787 1.3377261125 -1.4070383303 C -2.9064350622 0.7072917834 -2.3852598593 C -2.2396606924 -0.2146470809 -3.0899436627 C -1.3442651379 -1.0557067981 -3.1814938449 C -0.3001074650 -1.8790624110 -2.9478506615 C 0.7619705040 -2.3390341220 -2.5119001454 C 1.9156847439 -2.5736836272 -1.8766820300 C 2.8000559277 -2.4542752397 -1.0398609796 C 3.3808076737 -2.0485515294 0.1481701721 C 3.4731270164 -1.5576827591 1.2732442971 C 3.0360303388 -0.6723025601 2.2098251840 C 2.2466820256 0.0489013803 2.7987154587 18 # ORCA AIMD Position Step 948, t=948.00 fs, E_Pot=-685.23791616 Hartree, Unit is Angstrom C 1.2743575655 0.9116303109 3.0787643369 C 0.1879694697 1.4934997454 3.0069810745 C -1.0064302058 1.9910817030 2.5653001503 C -1.9879184831 2.2897925443 1.9296547298 C -2.9040241121 2.2263357977 0.9027453730 C -3.4502617600 1.9289761409 -0.1575680421 C -3.3413935701 1.3398964901 -1.4148296877 C -2.9030217521 0.7082432212 -2.3804873601 C -2.2381205348 -0.2076772256 -3.0918566990 C -1.3450436717 -1.0474910654 -3.1872378206 C -0.2991682403 -1.8788399499 -2.9474841369 C 0.7529603527 -2.3317535044 -2.5107127146 C 1.9155801200 -2.5674865850 -1.8750488859 C 2.8017615521 -2.4591738318 -1.0395298538 C 3.3817512732 -2.0564148428 0.1563023614 C 3.4767562073 -1.5604706446 1.2672901841 C 3.0399842955 -0.6761206804 2.2091832333 C 2.2448743600 0.0458248049 2.7918200880 18 # ORCA AIMD Position Step 949, t=949.00 fs, E_Pot=-685.23813466 Hartree, Unit is Angstrom C 1.2714202703 0.9048999948 3.0803844303 C 0.1905009025 1.4876412390 3.0106198296 C -1.0113133969 1.9858480897 2.5691062601 C -1.9947852769 2.2848545718 1.9333607367 C -2.8973542262 2.2326358519 0.9036048496 C -3.4515910625 1.9336106214 -0.1609218053 C -3.3407092450 1.3419841045 -1.4226873248 C -2.9008457410 0.7102920948 -2.3742034302 C -2.2353052292 -0.2016987178 -3.0938256094 C -1.3462980658 -1.0391287190 -3.1929164856 C -0.2976948533 -1.8784671885 -2.9470956910 C 0.7432233301 -2.3242864481 -2.5101458383 C 1.9159155387 -2.5611344869 -1.8728172961 C 2.8035917820 -2.4638265116 -1.0382818428 C 3.3822728032 -2.0647782904 0.1635675523 C 3.4801062112 -1.5628593215 1.2610148238 C 3.0436687430 -0.6801724298 2.2086810242 C 2.2442423450 0.0423228747 2.7846365374 18 # ORCA AIMD Position Step 950, t=950.00 fs, E_Pot=-685.23745573 Hartree, Unit is Angstrom C 1.2667440610 0.8989395682 3.0820273888 C 0.1932206596 1.4816831040 3.0141018716 C -1.0149080136 1.9803766995 2.5735484189 C -2.0025971524 2.2797864935 1.9363136833 C -2.8910971891 2.2386596757 0.9036515673 C -3.4516194623 1.9380278104 -0.1643360976 C -3.3400706609 1.3443931593 -1.4299269364 C -2.8996782562 0.7130964830 -2.3669968901 C -2.2313584652 -0.1965817667 -3.0958285858 C -1.3477498189 -1.0308878030 -3.1985028716 C -0.2965331536 -1.8775007589 -2.9470134969 C 0.7337369691 -2.3169916076 -2.5097788993 C 1.9165012331 -2.5546158147 -1.8700625311 C 2.8054745262 -2.4682140923 -1.0361539137 C 3.3823327519 -2.0739084406 0.1693173585 C 3.4832101334 -1.5645657147 1.2550670897 C 3.0470377285 -0.6844206899 2.2083159619 C 2.2448301750 0.0383558680 2.7771633630 18 # ORCA AIMD Position Step 951, t=951.00 fs, E_Pot=-685.23620271 Hartree, Unit is Angstrom C 1.2608309104 0.8934539965 3.0836730544 C 0.1955903327 1.4758723283 3.0173519074 C -1.0173916970 1.9747044295 2.5784946409 C -2.0108405668 2.2745267349 1.9388981814 C -2.8856523229 2.2442578976 0.9023020414 C -3.4501644983 1.9423216551 -0.1674936352 C -3.3397366118 1.3475701411 -1.4358300576 C -2.8991882263 0.7161823680 -2.3595859531 C -2.2265686517 -0.1920332232 -3.0977741990 C -1.3490564863 -1.0230931009 -3.2039881606 C -0.2965091477 -1.8755166951 -2.9475700943 C 0.7254801062 -2.3102193390 -2.5091784057 C 1.9171424010 -2.5479150151 -1.8668644864 C 2.8073127191 -2.4723406592 -1.0332369961 C 3.3819246823 -2.0840002885 0.1731051064 C 3.4861053501 -1.5653802540 1.2499448739 C 3.0501046412 -0.6888762729 2.2080427529 C 2.2465211012 0.0340211415 2.7694723279 18 # ORCA AIMD Position Step 952, t=952.00 fs, E_Pot=-685.23525352 Hartree, Unit is Angstrom C 1.2543340879 0.8880388001 3.0852846074 C 0.1970413068 1.4704779909 3.0203093234 C -1.0190963732 1.9689125570 2.5837298771 C -2.0189331015 2.2689800848 1.9415393568 C -2.8813043840 2.2493334121 0.8991637583 C -3.4471281381 1.9465607923 -0.1702057096 C -3.3399569776 1.3519344598 -1.4397474636 C -2.8990118893 0.7190417366 -2.3526950106 C -2.2213184443 -0.1876572714 -3.0995257989 C -1.3498599956 -1.0160833048 -3.2093825008 C -0.2982506542 -1.8721961066 -2.9490306022 C 0.7192471318 -2.3042407482 -2.5079831945 C 1.9176585788 -2.5410201143 -1.8632985418 C 2.8089923175 -2.4762297170 -1.0296678690 C 3.3810863780 -2.0951269630 0.1747779773 C 3.4888267372 -1.5652205228 1.2458960485 C 3.0529364910 -0.6935924172 2.2077816432 C 2.2490618955 0.0295330659 2.7617023682 18 # ORCA AIMD Position Step 953, t=953.00 fs, E_Pot=-685.23544970 Hartree, Unit is Angstrom C 1.2479436422 0.8822630599 3.0868094979 C 0.1970611161 1.4657477743 3.0229314126 C -1.0204260466 1.9631084030 2.5890022676 C -2.0263253609 2.2630453861 1.9446118753 C -2.8781821825 2.2538476834 0.8941046919 C -3.4425119221 1.9507782087 -0.1724317337 C -3.3409161521 1.3577887491 -1.4412213021 C -2.8988370785 0.7212482736 -2.3469141108 C -2.2160162205 -0.1830399690 -3.1009320115 C -1.3498501553 -1.0101567119 -3.2147086506 C -0.3020191307 -1.8674065925 -2.9515207192 C 0.7154830204 -2.2991847045 -2.5059834361 C 1.9178994347 -2.5339331106 -1.8594328039 C 2.8103889067 -2.4799200724 -1.0256241943 C 3.3799044209 -2.1072039724 0.1745142424 C 3.4913967935 -1.5641606576 1.2428748566 C 3.0556352541 -0.6986434082 2.2074366223 C 2.2521082494 0.0251815249 2.7540442863 18 # ORCA AIMD Position Step 954, t=954.00 fs, E_Pot=-685.23690787 Hartree, Unit is Angstrom C 1.2422566550 0.8757624577 3.0881838667 C 0.1952943223 1.4618566433 3.0251971138 C -1.0217827120 1.9574086483 2.5940642537 C -2.0325883377 2.2566446746 1.9483596226 C -2.8762366570 2.2578182357 0.8873033982 C -3.4364239622 1.9549668863 -0.1742816232 C -3.3426784990 1.3652298238 -1.4401042191 C -2.8984781195 0.7225623368 -2.3425691935 C -2.2110204239 -0.1778379904 -3.1018606133 C -1.3488365767 -1.0055110738 -3.2199923415 C -0.3076109386 -1.8612491123 -2.9549787207 C 0.7141933935 -2.2950071444 -2.5031664004 C 1.9177491995 -2.5266773524 -1.8553311155 C 2.8113738296 -2.4834599825 -1.0213194463 C 3.3785121417 -2.1199849955 0.1727919263 C 3.4938222776 -1.5624288877 1.2405698753 C 3.0583102159 -0.7040949483 2.2069171765 C 2.2552826576 0.0212803985 2.7467161719 18 # ORCA AIMD Position Step 955, t=955.00 fs, E_Pot=-685.23884416 Hartree, Unit is Angstrom C 1.2376552511 0.8683182829 3.0893373200 C 0.1916373655 1.4588525488 3.0271112112 C -1.0235061358 1.9519203964 2.5987114434 C -2.0374792044 2.2497437255 1.9528447607 C -2.8752343408 2.2613174330 0.8792628194 C -3.4290792175 1.9590825503 -0.1760053363 C -3.3451564346 1.3740941016 -1.4366308214 C -2.8979194246 0.7229977143 -2.3396469798 C -2.2065764045 -0.1718455273 -3.1022201567 C -1.3468028165 -1.0021867119 -3.2252572143 C -0.3143777966 -1.8540546508 -2.9591592849 C 0.7149658306 -2.2915009849 -2.4997107470 C 1.9171183444 -2.5192972176 -1.8510605591 C 2.8118306744 -2.4868994570 -1.0169812626 C 3.3770782091 -2.1331036880 0.1702923102 C 3.4960968868 -1.5603676018 1.2384892304 C 3.0610477835 -0.7099777430 2.2061611458 C 2.2582339086 0.0181117993 2.7399278333 18 # ORCA AIMD Position Step 956, t=956.00 fs, E_Pot=-685.24009425 Hartree, Unit is Angstrom C 1.2342320420 0.8598966115 3.0901999354 C 0.1862740060 1.4566279166 3.0287094874 C -1.0258329515 1.9467231009 2.6028118787 C -2.0409675615 2.2423550572 1.9579443671 C -2.8747863391 2.2644653139 0.8707481645 C -3.4207763781 1.9630612049 -0.1779480692 C -3.3481316947 1.3839890230 -1.4313793372 C -2.8973027690 0.7228032235 -2.3378271043 C -2.2027655369 -0.1650339078 -3.1019770047 C -1.3439365041 -1.0000295049 -3.2305198233 C -0.3213809242 -1.8463105971 -2.9636957354 C 0.7171087605 -2.2883516743 -2.4959248517 C 1.9159443233 -2.5118472584 -1.8466869137 C 2.8116626599 -2.4902897888 -1.0128310144 C 3.3757828040 -2.1461539019 0.1677592428 C 3.4982108236 -1.5583622612 1.2360894902 C 3.0638836439 -0.7162665759 2.2051503015 C 2.2607018446 0.0158664395 2.7338368481 18 # ORCA AIMD Position Step 957, t=957.00 fs, E_Pot=-685.23989481 Hartree, Unit is Angstrom C 1.2317935159 0.8506391260 3.0907084693 C 0.1796397919 1.4549314292 3.0300513409 C -1.0288737647 1.9418554152 2.6063224564 C -2.0432223855 2.2345340145 1.9633843046 C -2.8744135905 2.2674128018 0.8626789484 C -3.4118528976 1.9668365289 -0.1804940181 C -3.3513068511 1.3943768991 -1.4251602319 C -2.8968743132 0.7223877779 -2.3365800656 C -2.1995121038 -0.1575337452 -3.1011564276 C -1.3405978741 -0.9987113909 -3.2357906641 C -0.3275905071 -1.8385596362 -2.9681809248 C 0.7198362170 -2.2852130250 -2.4921645563 C 1.9141793168 -2.5043821861 -1.8422772054 C 2.8108081444 -2.4936807807 -1.0090488037 C 3.3747925838 -2.1587650759 0.1658649623 C 3.5001549274 -1.5567707063 1.2328878123 C 3.0667902894 -0.7228765488 2.2039152245 C 2.2625510864 0.0146121485 2.7285217730 18 # ORCA AIMD Position Step 958, t=958.00 fs, E_Pot=-685.23837457 Hartree, Unit is Angstrom C 1.2299276343 0.8408173796 3.0908126218 C 0.1723365567 1.4534111674 3.0312106140 C -1.0326039540 1.9373087299 2.6092947531 C -2.0445742648 2.2263732606 1.9687836658 C -2.8736284614 2.2703133104 0.8559834377 C -3.4026317642 1.9703689962 -0.1839720112 C -3.3543674034 1.4046661997 -1.4188798778 C -2.8969143675 0.7222189422 -2.3353118250 C -2.1966345471 -0.1495744120 -3.0998139908 C -1.3372387942 -0.9978047779 -3.2410755567 C -0.3320669404 -1.8313083475 -2.9722435186 C 0.7224320026 -2.2817669299 -2.4887555111 C 1.9117737849 -2.4969476167 -1.8379006435 C 2.8092473472 -2.4971124746 -1.0057523571 C 3.3742362349 -2.1706678553 0.1651001109 C 3.5019255427 -1.5558638538 1.2285483698 C 3.0696760030 -0.7296673642 2.2025290292 C 2.2637797343 0.0142917716 2.7239753514 18 # ORCA AIMD Position Step 959, t=959.00 fs, E_Pot=-685.23643491 Hartree, Unit is Angstrom C 1.2281090159 0.8307707041 3.0904774817 C 0.1650163953 1.4516782724 3.0322612865 C -1.0368806535 1.9330320987 2.6118590146 C -2.0454501813 2.2179912111 1.9737168145 C -2.8720244423 2.2732874763 0.8514410192 C -3.3933632114 1.9736720319 -0.1885538620 C -3.3570375986 1.4143062081 -1.4134099354 C -2.8976697129 0.7227206968 -2.3334936729 C -2.1939015473 -0.1414271446 -3.0980181229 C -1.3343199099 -0.9968579342 -3.2463708040 C -0.3340858730 -1.8249537160 -2.9755970504 C 0.7243463869 -2.2777678701 -2.4859525656 C 1.9086849566 -2.4895807724 -1.8336190569 C 2.8069955779 -2.5006094260 -1.0029887455 C 3.3741952718 -2.1817146793 0.1657239989 C 3.5035205059 -1.5557953098 1.2229280022 C 3.0723959734 -0.7364618355 2.2010898684 C 2.2645033932 0.0147390475 2.7201149189 18 # ORCA AIMD Position Step 960, t=960.00 fs, E_Pot=-685.23511705 Hartree, Unit is Angstrom C 1.2258031785 0.8208479830 3.0896853498 C 0.1582840658 1.4493642463 3.0332660138 C -1.0414759163 1.9289440086 2.6141979299 C -2.0463041853 2.2095186443 1.9777759126 C -2.8693456089 2.2763982915 0.8495468110 C -3.3841823204 1.9768330691 -0.1941653914 C -3.3591124198 1.4228454831 -1.4094936942 C -2.8993097467 0.7242006149 -2.3307542055 C -2.1910881747 -0.1333516310 -3.0958292152 C -1.3322296925 -0.9954728420 -3.2516559881 C -0.3332114450 -1.8197389295 -2.9780705066 C 0.7252372683 -2.2730595350 -2.4839203596 C 1.9048857117 -2.4823138832 -1.8294764251 C 2.8040932759 -2.5041813648 -1.0007468407 C 3.3746976479 -2.1918872799 0.1677502807 C 3.5049412056 -1.5565854650 1.2160896182 C 3.0747721217 -0.7430621395 2.1997050959 C 2.2649226388 0.0157091591 2.7168030357 18 # ORCA AIMD Position Step 961, t=961.00 fs, E_Pot=-685.23508412 Hartree, Unit is Angstrom C 1.2225527939 0.8113628679 3.0884344252 C 0.1526213571 1.4461693343 3.0342689680 C -1.0461209528 1.9249523962 2.6165128274 C -2.0475351791 2.2010887004 1.9806234501 C -2.8655292935 2.2796228731 0.8504298242 C -3.3751000554 1.9800217611 -0.2004471483 C -3.3604754829 1.4299678633 -1.4076827151 C -2.9018983672 0.7268082540 -2.3269344487 C -2.1880119537 -0.1255705291 -3.0932877864 C -1.3312303417 -0.9933600556 -3.2568850273 C -0.3293369083 -1.8157278897 -2.9796170829 C 0.7249781648 -2.2675831490 -2.4827294147 C 1.9003881021 -2.4751828734 -1.8254898134 C 2.8005884453 -2.5078214972 -0.9989778090 C 3.3757206176 -2.2012785103 0.1709643408 C 3.5061904003 -1.5581265309 1.2082957832 C 3.0766147138 -0.7492659595 2.1984723783 C 2.2652849235 0.0169145647 2.7138757921 18 # ORCA AIMD Position Step 962, t=962.00 fs, E_Pot=-685.23624756 Hartree, Unit is Angstrom C 1.2180458637 0.8025604175 3.0867369993 C 0.1483425290 1.4418953461 3.0352895444 C -1.0505608729 1.9209737419 2.6189835838 C -2.0494172559 2.1928241396 1.9820515687 C -2.8607169048 2.2828596922 0.8538341017 C -3.3660167279 1.9834650008 -0.2067908073 C -3.3611025797 1.4355182817 -1.4082833541 C -2.9053791346 0.7305141211 -2.3221071560 C -2.1845601930 -0.1182511711 -3.0904087978 C -1.3314222283 -0.9903727184 -3.2619830865 C -0.3227032265 -1.8127983065 -2.9803245158 C 0.7236546150 -2.2613826506 -2.4823556089 C 1.8952576315 -2.4682347163 -1.8216426809 C 2.7965284228 -2.5115067249 -0.9976159349 C 3.3771958423 -2.2100690144 0.1749626544 C 3.5072722146 -1.5601971280 1.1999818662 C 3.0777480312 -0.7548834529 2.1974657887 C 2.2658377984 0.0180642519 2.7111708344 18 # ORCA AIMD Position Step 963, t=963.00 fs, E_Pot=-685.23787525 Hartree, Unit is Angstrom C 1.2121647612 0.7945829984 3.0846155648 C 0.1455618234 1.4364650240 3.0363229292 C -1.0546105607 1.9169466511 2.6217333014 C -2.0520377648 2.1848184901 1.9820317735 C -2.8552209197 2.2859532558 0.8591729895 C -3.3567624429 1.9874066143 -0.2124605234 C -3.3610654016 1.4395360367 -1.4112955256 C -2.9095745878 0.7351035463 -2.3165807602 C -2.1806987521 -0.1114943552 -3.0871866930 C -1.3327387787 -0.9865129029 -3.2668506055 C -0.3138912466 -1.8106494212 -2.9804123659 C 0.7215609316 -2.2546024052 -2.4826758877 C 1.8896133356 -2.4615277264 -1.8178888272 C 2.7919533431 -2.5152046852 -0.9965936327 C 3.3790227446 -2.2184997806 0.1792159490 C 3.5081961006 -1.5624941836 1.1916996575 C 3.0780353443 -0.7597604780 2.1967241408 C 2.2667801655 0.0189064978 2.7085506166 18 # ORCA AIMD Position Step 964, t=964.00 fs, E_Pot=-685.23898500 Hartree, Unit is Angstrom C 1.2050098902 0.7874410218 3.0820947265 C 0.1441787616 1.4299248853 3.0373441798 C -1.0581947552 1.9128403038 2.6248061597 C -2.0552685741 2.1771174038 1.9807363047 C -2.8494611971 2.2887301223 0.8656477730 C -3.3471446835 1.9920549845 -0.2167586253 C -3.3605307435 1.4422787195 -1.4163799760 C -2.9141986667 0.7401938259 -2.3108733966 C -2.1764718283 -0.1053235083 -3.0835954193 C -1.3349644076 -0.9819139949 -3.2713815625 C -0.3037646234 -1.8088358326 -2.9802208645 C 0.7191805282 -2.2474721298 -2.4834736867 C 1.8836071706 -2.4551221888 -1.8141592541 C 2.7868952410 -2.5188795708 -0.9958452325 C 3.3810854610 -2.2268366098 0.1831597760 C 3.5089744092 -1.5646853869 1.1840313516 C 3.0774003009 -0.7638007166 2.1962402260 C 2.2682244803 0.0192650877 2.7059249232 18 # ORCA AIMD Position Step 965, t=965.00 fs, E_Pot=-685.23892290 Hartree, Unit is Angstrom C 1.1969239285 0.7809850229 3.0791931785 C 0.1438740041 1.4224473214 3.0383165266 C -1.0613581570 1.9086502861 2.6281648374 C -2.0588107952 2.1697177471 1.9784903549 C -2.8438651350 2.2910372282 0.8724321486 C -3.3369982525 1.9975426654 -0.2191769845 C -3.3597470438 1.4442120190 -1.4228773467 C -2.9188653663 0.7452496556 -2.3056863917 C -2.1720179321 -0.0996587568 -3.0795724212 C -1.3377616330 -0.9768170543 -3.2754812216 C -0.2933818750 -1.8068141382 -2.9801815766 C 0.7171551355 -2.2402853192 -2.4844485975 C 1.8773776666 -2.4490713336 -1.8103935404 C 2.7813987764 -2.5224964561 -0.9952817167 C 3.3832647876 -2.2353290069 0.1862746621 C 3.5096130013 -1.5664610960 1.1775026986 C 3.0758521843 -0.7669951239 2.1959458438 C 2.2701576549 0.0190762804 2.7032691522 18 # ORCA AIMD Position Step 966, t=966.00 fs, E_Pot=-685.23769611 Hartree, Unit is Angstrom C 1.1883787552 0.7749714920 3.0759202399 C 0.1441907247 1.4142729270 3.0391868439 C -1.0642240391 1.9043889863 2.6317237584 C -2.0621853340 2.1625610556 1.9758059943 C -2.8388771100 2.2927779517 0.8786982833 C -3.3262095551 2.0039036910 -0.2194790964 C -3.3590044507 1.4459484161 -1.4299042420 C -2.9231925583 0.7497186663 -2.3017396220 C -2.1674689297 -0.0944208033 -3.0750933417 C -1.3407682870 -0.9714877692 -3.2790745601 C -0.2838049801 -1.8040442122 -2.9807425039 C 0.7161191722 -2.2333328125 -2.4852971593 C 1.8710840485 -2.4434253554 -1.8065099058 C 2.7754896504 -2.5260346932 -0.9948524250 C 3.3854760802 -2.2441457060 0.1882259451 C 3.5101250282 -1.5676152645 1.1724663624 C 3.0734456523 -0.7693819865 2.1957549460 C 2.2724764268 0.0183583697 2.7006072286 18 # ORCA AIMD Position Step 967, t=967.00 fs, E_Pot=-685.23610527 Hartree, Unit is Angstrom C 1.1799967630 0.7690484136 3.0722750435 C 0.1445423846 1.4057178554 3.0399039416 C -1.0669555922 1.9000710857 2.6353648573 C -2.0648921441 2.1555700335 1.9732105326 C -2.8348213078 2.2939183131 0.8838524379 C -3.3147554872 2.0110724260 -0.2177433415 C -3.3585856360 1.4481435103 -1.4365037637 C -2.9268101179 0.7530633202 -2.2997218838 C -2.1630105166 -0.0894656496 -3.0701208143 C -1.3435914546 -0.9662229864 -3.2821140011 C -0.2759730616 -1.8000461302 -2.9823094865 C 0.7166190128 -2.2268633361 -2.4857505330 C 1.8648341307 -2.4382235520 -1.8024699914 C 2.7692359051 -2.5294807997 -0.9944598563 C 3.3876592120 -2.2533436219 0.1888721340 C 3.5105023917 -1.5680702710 1.1690720453 C 3.0703200511 -0.7710876806 2.1955272993 C 2.2749581563 0.0172415128 2.6980311371 18 # ORCA AIMD Position Step 968, t=968.00 fs, E_Pot=-685.23519861 Hartree, Unit is Angstrom C 1.1724357231 0.7628350126 3.0682521765 C 0.1443162073 1.3971162124 3.0404210756 C -1.0696998116 1.8957041966 2.6389801077 C -2.0664823672 2.1486696486 1.9711877090 C -2.8318918183 2.2944894884 0.8875655088 C -3.3027068384 2.0188988848 -0.2143266643 C -3.3587048103 1.4513676160 -1.4418282883 C -2.9294524454 0.7548967961 -2.3001270719 C -2.1588132655 -0.0846642338 -3.0646460445 C -1.3458812129 -0.9612868358 -3.2845767299 C -0.2705240298 -1.7944914753 -2.9851621450 C 0.7189374319 -2.2210170778 -2.4856675352 C 1.8587189541 -2.4335032523 -1.7982539266 C 2.7627368842 -2.5328293872 -0.9939861105 C 3.3897854258 -2.2628451872 0.1882931257 C 3.5107222633 -1.5678958111 1.1672464302 C 3.0666666188 -0.7722918653 2.1950986481 C 2.2773120756 0.0159218897 2.6956739019 18 # ORCA AIMD Position Step 969, t=969.00 fs, E_Pot=-685.23548758 Hartree, Unit is Angstrom C 1.1662857355 0.7559974008 3.0638512904 C 0.1429722365 1.3887721627 3.0407024750 C -1.0725452174 1.8912844697 2.6424952125 C -2.0666363433 2.1418141481 1.9701005114 C -2.8301272473 2.2945768230 0.8898273685 C -3.2902386898 2.0271597483 -0.2098339818 C -3.3594432457 1.4559744431 -1.4453128549 C -2.9310303635 0.7551019754 -2.3031115706 C -2.1549985776 -0.0799481395 -3.0587124648 C -1.3473676094 -0.9568785946 -3.2864576682 C -0.2676804772 -1.7872629405 -2.9893872169 C 0.7229779756 -2.2157837706 -2.4850984019 C 1.8528219952 -2.4293048193 -1.7938617499 C 2.7561337405 -2.5360795821 -0.9932885857 C 3.3918508755 -2.2724428888 0.1867622857 C 3.5107492955 -1.5672965445 1.1667173330 C 3.0627089623 -0.7732045089 2.1943001623 C 2.2792223325 0.0146277109 2.6936878002 18 # ORCA AIMD Position Step 970, t=970.00 fs, E_Pot=-685.23652213 Hartree, Unit is Angstrom C 1.1619488973 0.7483299251 3.0590835688 C 0.1401553000 1.3809000976 3.0407297398 C -1.0754885111 1.8867906228 2.6458906339 C -2.0652293594 2.1350078593 1.9701288489 C -2.8293942023 2.2943086155 0.8909739726 C -3.2776308361 2.0355764953 -0.2050763544 C -3.3607073115 1.4620059529 -1.4467933055 C -2.9316750798 0.7539057114 -2.3084067818 C -2.1516241131 -0.0753276679 -3.0524245106 C -1.3478766104 -0.9531204456 -3.2877673769 C -0.2672143512 -1.7784754337 -2.9948526481 C 0.7282402542 -2.2109950458 -2.4842996457 C 1.8472104556 -2.4256701295 -1.7893238045 C 2.7496155674 -2.5392324740 -0.9921970568 C 3.3938666584 -2.2818288712 0.1846875035 C 3.5105404473 -1.5665759985 1.1670727675 C 3.0586822020 -0.7740393754 2.1929756768 C 2.2803954476 0.0135796775 2.6922208702 18 # ORCA AIMD Position Step 971, t=971.00 fs, E_Pot=-685.23728730 Hartree, Unit is Angstrom C 1.1595382324 0.7398103253 3.0539770432 C 0.1357820776 1.3735685119 3.0405044337 C -1.0784266462 1.8821810264 2.6492154249 C -2.0623597741 2.1283069851 1.9712443601 C -2.8294097724 2.2938371689 0.8916313083 C -3.2652275103 2.0438508227 -0.2009741130 C -3.3622466657 1.4692048168 -1.4465018053 C -2.9317221223 0.7518524747 -2.3153580519 C -2.1486636818 -0.0709036200 -3.0459465046 C -1.3473540430 -0.9500342792 -3.2885282121 C -0.2685291695 -1.7684369769 -3.0012492522 C 0.7339253728 -2.2063611170 -2.4836838563 C 1.8419363576 -2.4226365356 -1.7846885697 C 2.7433978032 -2.5422926108 -0.9905284750 C 3.3958486657 -2.2906587945 0.1825252384 C 3.5100527832 -1.5660760507 1.1678437642 C 3.0547939685 -0.7749789834 2.1910059321 C 2.2806191687 0.0129398142 2.6913819528 18 # ORCA AIMD Position Step 972, t=972.00 fs, E_Pot=-685.23707944 Hartree, Unit is Angstrom C 1.1588429025 0.7306078634 3.0485770619 C 0.1300614226 1.3666766115 3.0400474355 C -1.0811683165 1.8773917433 2.6525902874 C -2.0583277188 2.1218087947 1.9732285103 C -2.8298039452 2.2933109053 0.8925837036 C -3.2533739474 2.0517111163 -0.1984238331 C -3.3637186888 1.4771109463 -1.4449570686 C -2.9316372370 0.7496899209 -2.3230738946 C -2.1460152625 -0.0668482676 -3.0394795133 C -1.3458608736 -0.9475423952 -3.2887720360 C -0.2708191281 -1.7575667734 -3.0081745550 C 0.7391249041 -2.2015368021 -2.4837249584 C 1.8370239936 -2.4202292558 -1.7800164145 C 2.7376931494 -2.5452689898 -0.9881022294 C 3.3978089937 -2.2986189009 0.1806964367 C 3.5092508827 -1.5661151405 1.1685897137 C 3.0511887365 -0.7761441079 2.1883243976 C 2.2798080052 0.0127707692 2.6912124076 18 # ORCA AIMD Position Step 973, t=973.00 fs, E_Pot=-685.23602921 Hartree, Unit is Angstrom C 1.1593758391 0.7210480394 3.0429452232 C 0.1234408298 1.3599799811 3.0393934115 C -1.0834618928 1.8723416791 2.6561937044 C -2.0535766868 2.1156350878 1.9757332457 C -2.8302112091 2.2928459361 0.8945833098 C -3.2423466645 2.0589539111 -0.1981432541 C -3.3647658912 1.4851909535 -1.4428077935 C -2.9319142398 0.7482108815 -2.3306166932 C -2.1435337882 -0.0633645008 -3.0332295420 C -1.3435511075 -0.9454866154 -3.2885375583 C -0.2732402369 -1.7463094286 -3.0152238120 C 0.7430155363 -2.1961941987 -2.4848547547 C 1.8324604505 -2.4184577142 -1.7753735284 C 2.7326809526 -2.5481746622 -0.9847634434 C 3.3997521002 -2.3054708583 0.1795254481 C 3.5081073350 -1.5669416307 1.1689651356 C 3.0479284006 -0.7775771607 2.1849240357 C 2.2780238111 0.0130135931 2.6916727155 18 # ORCA AIMD Position Step 974, t=974.00 fs, E_Pot=-685.23492833 Hartree, Unit is Angstrom C 1.1604780048 0.7115477310 3.0371599521 C 0.1165069685 1.3531508398 3.0385852684 C -1.0850417968 1.8669453416 2.6602314674 C -2.0486080378 2.1099151813 1.9783594756 C -2.8303604787 2.2925002910 0.8981492045 C -3.2323002107 2.0654748531 -0.2005216257 C -3.3650792361 1.4929488109 -1.4406933340 C -2.9329794357 0.7481098508 -2.3371675823 C -2.1410795208 -0.0606374650 -3.0273743219 C -1.3406407535 -0.9436594313 -3.2878689976 C -0.2750423390 -1.7350726063 -3.0220540858 C 0.7450046072 -2.1900797327 -2.4873830815 C 1.8281949644 -2.4173164334 -1.7708293828 C 2.7284790541 -2.5510219445 -0.9804089888 C 3.4016721071 -2.3110747092 0.1792093633 C 3.5066043102 -1.5687048317 1.1687601137 C 3.0449935478 -0.7792412531 2.1808517817 C 2.2754687105 0.0134909910 2.6926453291 18 # ORCA AIMD Position Step 975, t=975.00 fs, E_Pot=-685.23457597 Hartree, Unit is Angstrom C 1.1614438762 0.7025447510 3.0313159055 C 0.1098775372 1.3458493119 3.0376697053 C -1.0856871278 1.8611333974 2.6648919502 C -2.0438895044 2.1047669652 1.9807380526 C -2.8301370238 2.2922595327 0.9034189435 C -3.2232424844 2.0712798050 -0.2055189136 C -3.3644361995 1.4999926096 -1.4391525042 C -2.9351209867 0.7498826300 -2.3421335981 C -2.1385676791 -0.0587873416 -3.0220335561 C -1.3373752488 -0.9418347679 -3.2868163594 C -0.2756506895 -1.7241924711 -3.0284189416 C 0.7448094011 -2.1830523621 -2.4914501019 C 1.8241509223 -2.4167859066 -1.7664530603 C 2.7251196601 -2.5538184920 -0.9750148828 C 3.4035523822 -2.3153901456 0.1798122979 C 3.5047350920 -1.5714441897 1.1679152257 C 3.0423008988 -0.7810368093 2.1761979051 C 2.2724543810 0.0139348118 2.6939498604 18 # ORCA AIMD Position Step 976, t=976.00 fs, E_Pot=-685.23522207 Hartree, Unit is Angstrom C 1.1616378376 0.6944332900 3.0255198580 C 0.1041098183 1.3377871957 3.0366956867 C -1.0852862567 1.8548759239 2.6702953000 C -2.0397696757 2.1002796403 1.9826025027 C -2.8295963017 2.2920443257 0.9101013431 C -3.2150483090 2.0764743631 -0.2126535623 C -3.3627172062 1.5060639783 -1.4385731286 C -2.9384469293 0.7537673887 -2.3452026220 C -2.1360059426 -0.0578349833 -3.0172526489 C -1.3340050003 -0.9397963297 -3.2854363414 C -0.2747090571 -1.7139170682 -3.0341843806 C 0.7424835572 -2.1751046159 -2.4970025229 C 1.8202454913 -2.4168370392 -1.7623035080 C 2.7225333846 -2.5565619029 -0.9686641724 C 3.4053687788 -2.3184706290 0.1812740103 C 3.5025060362 -1.5750880425 1.1665191379 C 3.0397304013 -0.7828240287 2.1710836351 C 2.2693531990 0.0140279824 2.6953687694 18 # ORCA AIMD Position Step 977, t=977.00 fs, E_Pot=-685.23646048 Hartree, Unit is Angstrom C 1.1605926023 0.6875069683 3.0198811984 C 0.0996289376 1.3287715647 3.0357121872 C -1.0838890725 1.8481996905 2.6764510289 C -2.0364127109 2.0964952373 1.9838416450 C -2.8289325000 2.2917355326 0.9175441692 C -3.2075011192 2.0812371063 -0.2210914939 C -3.3599091186 1.5110522904 -1.4391664940 C -2.9428739405 0.7597227518 -2.3463607007 C -2.1335065235 -0.0576877700 -3.0129978854 C -1.3307619633 -0.9373605906 -3.2837898402 C -0.2721051078 -1.7043902559 -3.0393347426 C 0.7384033240 -2.1663664712 -2.5037993789 C 1.8164144889 -2.4174298447 -1.7584184844 C 2.7205404988 -2.5592409826 -0.9615579600 C 3.4070964003 -2.3204526382 0.1834302757 C 3.4999393885 -1.5794673858 1.1647899287 C 3.0371519595 -0.7844495661 2.1656467176 C 2.2665371155 0.0134555166 2.6966785445 18 # ORCA AIMD Position Step 978, t=978.00 fs, E_Pot=-685.23753024 Hartree, Unit is Angstrom C 1.1580749717 0.6819151834 3.0144967560 C 0.0966756970 1.3187247778 3.0347654824 C -1.0817262059 1.8411898171 2.6832438524 C -2.0337617368 2.0933943898 1.9845287049 C -2.8284250303 2.2912042005 0.9248771031 C -3.2003455919 2.0857847185 -0.2298145745 C -3.3560995226 1.5150041668 -1.4409508403 C -2.9481518180 0.7674522061 -2.3458705594 C -2.1312619452 -0.0581609548 -3.0091722378 C -1.3278354533 -0.9343900096 -3.2819361493 C -0.2679792463 -1.6956345487 -3.0439744206 C 0.7332085245 -2.1570864353 -2.5114463974 C 1.8126385182 -2.4185182026 -1.7547955240 C 2.7188592567 -2.5618385522 -0.9540074740 C 3.4087167217 -2.3215417193 0.1860441556 C 3.4970755296 -1.5843416857 1.1630371888 C 3.0344451405 -0.7857714875 2.1600294496 C 2.2643190381 0.0119532780 2.6976775716 18 # ORCA AIMD Position Step 979, t=979.00 fs, E_Pot=-685.23771519 Hartree, Unit is Angstrom C 1.1541364679 0.6776301785 3.0094348507 C 0.0952781368 1.3076887124 3.0338992465 C -1.0791812326 1.8339794534 2.6904509185 C -2.0315795863 2.0909033427 1.9848826137 C -2.8283606732 2.2903384538 0.9312047006 C -3.1933399024 2.0903285289 -0.2378141616 C -3.3514593699 1.5181253464 -1.4437456710 C -2.9539030943 0.7764490615 -2.3442282223 C -2.1295254811 -0.0589948630 -3.0056321174 C -1.3253601009 -0.9308009128 -3.2799344469 C -0.2626942661 -1.6875481558 -3.0483190437 C 0.7277409032 -2.1476092732 -2.5194351966 C 1.8089288975 -2.4200562728 -1.7513966840 C 2.7171451821 -2.5643364908 -0.9463914248 C 3.4102187310 -2.3219832910 0.1888391183 C 3.4939643234 -1.5894366504 1.1616193003 C 3.0315216339 -0.7866781966 2.1543539196 C 2.2628984434 0.0093472793 2.6982200615 18 # ORCA AIMD Position Step 980, t=980.00 fs, E_Pot=-685.23678247 Hartree, Unit is Angstrom C 1.1491125471 0.6744468071 3.0047271281 C 0.0952477196 1.2958170310 3.0331551416 C -1.0767254615 1.8267257301 2.6977845905 C -2.0295189140 2.0889125276 1.9852119711 C -2.8289763136 2.2890573045 0.9357508325 C -3.1862918380 2.0950475464 -0.2442376365 C -3.3462202478 1.5207629031 -1.4471878066 C -2.9596823317 0.7860701717 -2.3420931859 C -2.1285663697 -0.0599029877 -3.0022198570 C -1.3234103939 -0.9265587350 -3.2778374568 C -0.2567792865 -1.6799247812 -3.0526655182 C 0.7229349885 -2.1383326447 -2.5272096770 C 1.8053315278 -2.4219977951 -1.7481559965 C 2.7150337168 -2.5667232882 -0.9391073708 C 3.4116005004 -2.3220318651 0.1915371626 C 3.4906664601 -1.5944891955 1.1608868943 C 3.0283310338 -0.7870994023 2.1487183482 C 2.2623328344 0.0055739664 2.6982275757 18 # ORCA AIMD Position Step 981, t=981.00 fs, E_Pot=-685.23510656 Hartree, Unit is Angstrom C 1.1435942090 0.6720017943 3.0003680368 C 0.0961818451 1.2833688933 3.0325704780 C -1.0748399563 1.8195834135 2.7049380080 C -2.0272053421 2.0872972708 1.9858395599 C -2.8304087330 2.2873171972 0.9379908666 C -3.1790847739 2.1000614599 -0.2485094039 C -3.3406460148 1.5233773510 -1.4507595932 C -2.9650321020 0.7956112609 -2.3402119282 C -2.1286342527 -0.0606119235 -2.9987897233 C -1.3220012349 -0.9216710166 -3.2756892978 C -0.2508356591 -1.6724935956 -3.0573433073 C 0.7196957246 -2.1296543315 -2.5342343904 C 1.8019032984 -2.4243005355 -1.7450010756 C 2.7121934502 -2.5689936653 -0.9325150449 C 3.4128637426 -2.3219251851 0.1938838458 C 3.4872476752 -1.5992779557 1.1611430741 C 3.0248777310 -0.7870224774 2.1431818144 C 2.2625300227 0.0006914795 2.6977008448 18 # ORCA AIMD Position Step 982, t=982.00 fs, E_Pot=-685.23353035 Hartree, Unit is Angstrom C 1.1383507592 0.6698246847 2.9963263956 C 0.0975105162 1.2706829003 3.0321782646 C -1.0739345958 1.8126803783 2.7116413564 C -2.0243399487 2.0859478083 1.9870146763 C -2.8326664712 2.2851083907 0.9377127509 C -3.1716842864 2.1054206622 -0.2503653651 C -3.3349946373 1.5264700719 -1.4538802514 C -2.9695417063 0.8044062558 -2.3393071369 C -2.1299369190 -0.0608893723 -2.9952277549 C -1.3211137846 -0.9161668435 -3.2735267515 C -0.2453961864 -1.6649955789 -3.0626456974 C 0.7187730713 -2.1219128427 -2.5400653153 C 1.7986870065 -2.4269241382 -1.7418790541 C 2.7083698031 -2.5711505609 -0.9268927420 C 3.4140114580 -2.3218519405 0.1956868168 C 3.4837736817 -1.6036574353 1.1625921930 C 3.0212228214 -0.7864941996 2.1377645833 C 2.2632743346 -0.0051360641 2.6967120295 18 # ORCA AIMD Position Step 983, t=983.00 fs, E_Pot=-685.23292062 Hartree, Unit is Angstrom C 1.1342255943 0.6674066686 2.9925573201 C 0.0985688226 1.2581429855 3.0320088185 C -1.0742904386 1.8061023871 2.7176924661 C -2.0207728682 2.0847907480 1.9888507317 C -2.8356065873 2.2824534414 0.9350675637 C -3.1641471410 2.1111011552 -0.2498754552 C -3.3294778166 1.5304959386 -1.4560111172 C -2.9728988597 0.8119189155 -2.3399645177 C -2.1326190435 -0.0605664492 -2.9914674744 C -1.3207112936 -0.9100868415 -3.2713803081 C -0.2407989109 -1.6572563723 -3.0687567538 C 0.7206311597 -2.1153283252 -2.5444183334 C 1.7956929094 -2.4298281319 -1.7387779540 C 2.7034242079 -2.5732039506 -0.9224004307 C 3.4150392400 -2.3219317020 0.1968285966 C 3.4803088524 -1.6075765231 1.1653102939 C 3.0174897141 -0.7856208986 2.1324492133 C 2.2642564243 -0.0116541584 2.6953984728 18 # ORCA AIMD Position Step 984, t=984.00 fs, E_Pot=-685.23357586 Hartree, Unit is Angstrom C 1.1319881854 0.6642909076 2.9890189730 C 0.0987135128 1.2461253718 3.0320898534 C -1.0760236111 1.7998866954 2.7229783907 C -2.0165474008 2.0838037343 1.9912917018 C -2.8389341373 2.2794083755 0.9305862936 C -3.1566236098 2.1170049356 -0.2474427243 C -3.3242246128 1.5357613001 -1.4567815208 C -2.9749395333 0.8178373288 -2.3425111795 C -2.1367416655 -0.0595568593 -2.9875021257 C -1.3207536311 -0.9034768927 -3.2692750409 C -0.2370937082 -1.6492446207 -3.0756912147 C 0.7253508428 -2.1099625850 -2.5472191464 C 1.7928913544 -2.4329712103 -1.7357425259 C 2.6973608196 -2.5751650442 -0.9190607369 C 3.4159289171 -2.3222090067 0.1972734073 C 3.4769185417 -1.6110832466 1.1692242724 C 3.0138583490 -0.7845575919 2.1271964419 C 2.2651189777 -0.0185426438 2.6939441743 18 # ORCA AIMD Position Step 985, t=985.00 fs, E_Pot=-685.23499973 Hartree, Unit is Angstrom C 1.1321608969 0.6601727912 2.9856882313 C 0.0974714884 1.2349210243 3.0324423919 C -1.0790729316 1.7940220581 2.7274869434 C -2.0119070631 2.0830180611 1.9941151228 C -2.8422252231 2.2760622854 0.9251489257 C -3.1493479156 2.1229722246 -0.2437726502 C -3.3192556316 1.5423425730 -1.4560954517 C -2.9756830922 0.8221483816 -2.3469235730 C -2.1422644713 -0.0578725879 -2.9833910540 C -1.3212017415 -0.8963868419 -3.2672293366 C -0.2340256209 -1.6410865432 -3.0832771744 C 0.7326039539 -2.1057054870 -2.5486191180 C 1.7902109034 -2.4363089393 -1.7328773076 C 2.6903344410 -2.5770464544 -0.9167508372 C 3.4166456260 -2.3226542150 0.1970646518 C 3.4736688511 -1.6143203251 1.1741110578 C 3.0105444962 -0.7834851021 2.1219609519 C 2.2655135950 -0.0254579655 2.6925548582 18 # ORCA AIMD Position Step 986, t=986.00 fs, E_Pot=-685.23616400 Hartree, Unit is Angstrom C 1.1348660794 0.6549770566 2.9825705346 C 0.0946732766 1.2246569130 3.0330772305 C -1.0832143150 1.7884405367 2.7313090681 C -2.0072527399 2.0825036201 1.9969661429 C -2.8449867098 2.2725326551 0.9198864166 C -3.1426026169 2.1288158901 -0.2397909625 C -3.3144864349 1.5500670966 -1.4541716522 C -2.9753330703 0.8251559766 -2.3528129291 C -2.1490437768 -0.0556229617 -2.9792549218 C -1.3220106493 -0.8888687311 -3.2652507562 C -0.2311105950 -1.6330219785 -3.0911984654 C 0.7417277931 -2.1022993183 -2.5489611429 C 1.7875422632 -2.4397986044 -1.7303337676 C 2.6826320551 -2.5788613725 -0.9152137391 C 3.4171389415 -2.3231828781 0.1963077326 C 3.4706232487 -1.6175064842 1.1796267487 C 3.0077639280 -0.7825775537 2.1167104509 C 2.2651623011 -0.0320897365 2.6914234941 18 # ORCA AIMD Position Step 987, t=987.00 fs, E_Pot=-685.23629793 Hartree, Unit is Angstrom C 1.1397718623 0.6488782078 2.9797079535 C 0.0905012388 1.2152593531 3.0339902859 C -1.0881116839 1.7830392923 2.7346157571 C -2.0030688808 2.0823698045 1.9994282091 C -2.8467298224 2.2689424918 0.9159922757 C -3.1366668272 2.1343574002 -0.2364757565 C -3.3097535339 1.5585615092 -1.4514824279 C -2.9742419230 0.8274156580 -2.3595241866 C -2.1568478397 -0.0530044897 -2.9752555215 C -1.3231186549 -0.8809855368 -3.2633345759 C -0.2277754433 -1.6253220615 -3.0990741223 C 0.7518766441 -2.0993967217 -2.5487108737 C 1.7847573537 -2.4434020014 -1.7282828945 C 2.6746319950 -2.5806306530 -0.9140965939 C 3.4173454328 -2.3236839043 0.1951374042 C 3.4678366695 -1.6209042192 1.1853629387 C 3.0056930290 -0.7819627593 2.1114439281 C 2.2639089341 -0.0382226963 2.6906943437 18 # ORCA AIMD Position Step 988, t=988.00 fs, E_Pot=-685.23535164 Hartree, Unit is Angstrom C 1.1461675981 0.6422503150 2.9771725050 C 0.0854235355 1.2064922320 3.0351633769 C -1.0933777227 1.7776811531 2.7376303946 C -1.9998385514 2.0827218158 2.0010936307 C -2.8470606370 2.2653968859 0.9144871722 C -3.1317607965 2.1394704865 -0.2346526298 C -3.3048681661 1.5673674580 -1.4486404832 C -2.9728333238 0.8296202044 -2.3662710573 C -2.1653907003 -0.0502738735 -2.9715823510 C -1.3244204802 -0.8728152465 -3.2614626296 C -0.2235014480 -1.6182129479 -3.1065370821 C 0.7621780161 -2.0966298502 -2.5483651461 C 1.7817351912 -2.4470963926 -1.7268908569 C 2.6667360175 -2.5823721105 -0.9130020302 C 3.4171978728 -2.3240511816 0.1936861968 C 3.4653583876 -1.6247759575 1.1909076867 C 3.0044359770 -0.7817037800 2.1062040026 C 2.2617512947 -0.0437675829 2.6904354188 18 # ORCA AIMD Position Step 989, t=989.00 fs, E_Pot=-685.23407085 Hartree, Unit is Angstrom C 1.1531188267 0.6355857392 2.9750631562 C 0.0800582749 1.1980309121 3.0365642280 C -1.0986481009 1.7722295149 2.7405714879 C -1.9979551584 2.0836452827 2.0016419354 C -2.8457413951 2.2619646407 0.9159974494 C -3.1279953671 2.1441052827 -0.2347864516 C -3.2996616829 1.5760327503 -1.4462682784 C -2.9715341706 0.8324662291 -2.3722918812 C -2.1743658864 -0.0477130645 -2.9684314146 C -1.3257607389 -0.8644653725 -3.2596081020 C -0.2179339992 -1.6118233802 -3.1132896918 C 0.7718553460 -2.0936656763 -2.5483881753 C 1.7783960483 -2.4508747060 -1.7262779868 C 2.6593102065 -2.5841052496 -0.9115567522 C 3.4166282360 -2.3242034859 0.1920572830 C 3.4632278058 -1.6293520082 1.1959013018 C 3.0040181067 -0.7817864741 2.1010810665 C 2.2588439481 -0.0487728019 2.6906292170 18 # ORCA AIMD Position Step 990, t=990.00 fs, E_Pot=-685.23322460 Hartree, Unit is Angstrom C 1.1596387455 0.6293968728 2.9734931690 C 0.0750129673 1.1895612602 3.0381515626 C -1.1036335025 1.7665652631 2.7436029091 C -1.9976353475 2.0851766352 2.0009160022 C -2.8427429362 2.2586733140 0.9205962677 C -3.1253530460 2.1482915707 -0.2368612899 C -3.2940191353 1.5841920766 -1.4448878963 C -2.9707091583 0.8365424225 -2.3769688036 C -2.1834801124 -0.0455919525 -2.9659847942 C -1.3269288216 -0.8560781057 -3.2577394306 C -0.2109417471 -1.6061591121 -3.1191330754 C 0.7803055630 -2.0902485729 -2.5491542844 C 1.7747332675 -2.4547510229 -1.7264942598 C 2.6526316047 -2.5858415965 -0.9094723668 C 3.4155748995 -2.3241021035 0.1903067376 C 3.4614750084 -1.6347936291 1.2000760544 C 3.0043958290 -0.7821385089 2.0962017254 C 2.2554684450 -0.0533984015 2.6911833920 18 # ORCA AIMD Position Step 991, t=991.00 fs, E_Pot=-685.23314417 Hartree, Unit is Angstrom C 1.1648441968 0.6241362772 2.9725740084 C 0.0707624125 1.1808499051 3.0398783201 C -1.1081595397 1.7606131851 2.7467935434 C -1.9988672302 2.0872875636 1.9989712701 C -2.8382471876 2.2555192292 0.9277835708 C -3.1236948490 2.1521238385 -0.2403810603 C -3.2878966996 1.5916072180 -1.4448496649 C -2.9706097063 0.8422364553 -2.3799104348 C -2.1924856905 -0.0441234500 -2.9643851879 C -1.3276785631 -0.8478282655 -3.2558286024 C -0.2026275122 -1.6011109437 -3.1239750057 C 0.7871378385 -2.0862257795 -2.5509142295 C 1.7708295380 -2.4587492065 -1.7275043487 C 2.6468529861 -2.5875843269 -0.9065954014 C 3.4139900138 -2.3237537532 0.1884455032 C 3.4601199021 -1.6411753416 1.2032784938 C 3.0054801080 -0.7826557488 2.0917089987 C 2.2519781407 -0.0578708292 2.6919556863 18 # ORCA AIMD Position Step 992, t=992.00 fs, E_Pot=-685.23356013 Hartree, Unit is Angstrom C 1.1680790463 0.6201324771 2.9723985438 C 0.0675794326 1.1717801468 3.0416912940 C -1.1121822098 1.7543544551 2.7501051869 C -2.0013864001 2.0898717787 1.9961002608 C -2.8326290982 2.2524887767 0.9365823624 C -3.1227903531 2.1557325131 -0.2444961444 C -3.2813314838 1.5981992787 -1.4462806378 C -2.9713439433 0.8496808540 -2.3809978377 C -2.2011854871 -0.0434513980 -2.9637252498 C -1.3277651293 -0.8398974276 -3.2538475601 C -0.1933120422 -1.5964716002 -3.1278300670 C 0.7921818997 -2.0815515776 -2.5537886070 C 1.7668711946 -2.4629013901 -1.7291688257 C 2.6419736950 -2.5893276982 -0.9029424302 C 3.4118514326 -2.3232090990 0.1864495729 C 3.4591707509 -1.6484743155 1.2054752324 C 3.0071532786 -0.7832284764 2.0877462698 C 2.2487331869 -0.0624290498 2.6927796125 18 # ORCA AIMD Position Step 993, t=993.00 fs, E_Pot=-685.23386565 Hartree, Unit is Angstrom C 1.1690006461 0.6175447943 2.9730232700 C 0.0654868699 1.1623709685 3.0435388482 C -1.1157664738 1.7478176033 2.7534027601 C -2.0047103769 2.0927533924 1.9928111556 C -2.8263966807 2.2495762605 0.9457417472 C -3.1223751997 2.1592493986 -0.2482212165 C -3.2744278935 1.6040674876 -1.4490587221 C -2.9728572771 0.8587202594 -2.3804086841 C -2.2094580100 -0.0436207861 -2.9640277148 C -1.3269719717 -0.8324507272 -3.2517719861 C -0.1834888241 -1.5919568237 -3.1308120845 C 0.7955031596 -2.0762918024 -2.5577490823 C 1.7631021187 -2.4672344964 -1.7312839036 C 2.6378530792 -2.5910668445 -0.8986884666 C 3.4091641353 -2.3225481768 0.1842773758 C 3.4586240874 -1.6565822272 1.2067484031 C 3.0093049855 -0.7837768126 2.0844198477 C 2.2460267790 -0.0672663269 2.6935082495 18 # ORCA AIMD Position Step 994, t=994.00 fs, E_Pot=-685.23353936 Hartree, Unit is Angstrom C 1.1676095776 0.6163431869 2.9744584328 C 0.0642810441 1.1527540155 3.0453771370 C -1.1190630434 1.7410692108 2.7564892116 C -2.0081953104 2.0957069147 1.9897777747 C -2.8201322099 2.2467953608 0.9539387356 C -3.1221932897 2.1627838906 -0.2506388703 C -3.2673436725 1.6094843650 -1.4528189374 C -2.9749556934 0.8689488892 -2.3785817187 C -2.2172357317 -0.0446042874 -2.9652622742 C -1.3251633670 -0.8255929380 -3.2495771768 C -0.1737547306 -1.5872382281 -3.1331203240 C 0.7973776852 -2.0706093808 -2.5626341676 C 1.7597982353 -2.4717687656 -1.7336029154 C 2.6342245555 -2.5928023584 -0.8941512345 C 3.4059702891 -2.3218662658 0.1818934621 C 3.4584676962 -1.6653262036 1.2072703463 C 3.0118369117 -0.7842574372 2.0817951775 C 2.2440370246 -0.0725010430 2.6940308260 18 # ORCA AIMD Position Step 995, t=995.00 fs, E_Pot=-685.23252767 Hartree, Unit is Angstrom C 1.1642293716 0.6163205590 2.9766685310 C 0.0635694016 1.1431469157 3.0471775712 C -1.1222619639 1.7341923343 2.7591486589 C -2.0111467324 2.0984922449 1.9877370286 C -2.8144048263 2.2441785122 0.9599799414 C -3.1220380008 2.1664073092 -0.2510521871 C -3.2602654606 1.6148666254 -1.4569986948 C -2.9773444434 0.8797732204 -2.3761543400 C -2.2244871271 -0.0463257309 -2.9673591344 C -1.3223029267 -0.8193507081 -3.2472373659 C -0.1647375682 -1.5819736612 -3.1350110488 C 0.7982466894 -2.0647409551 -2.5681771726 C 1.7572101747 -2.4765100324 -1.7358892597 C 2.6307496347 -2.5945478080 -0.8897335107 C 3.4023417097 -2.3212559747 0.1792856747 C 3.4586836366 -1.6745025988 1.2072687643 C 3.0146774547 -0.7846703504 2.0798917114 C 2.2428064534 -0.0781599754 2.6942883026 18 # ORCA AIMD Position Step 996, t=996.00 fs, E_Pot=-685.23136975 Hartree, Unit is Angstrom C 1.1594407248 0.6171293071 2.9795793893 C 0.0628310448 1.1338189039 3.0489323545 C -1.1255464107 1.7272679528 2.7611889747 C -2.0129451295 2.1008922352 1.9873600194 C -2.8096815522 2.2417722809 0.9629669189 C -3.1217723608 2.1701473951 -0.2490637565 C -3.2533838178 1.6207141986 -1.4609217703 C -2.9796840868 0.8905054378 -2.3738617340 C -2.2311896330 -0.0486857482 -2.9702320080 C -1.3184603001 -0.8136722298 -3.2447266371 C -0.1570220537 -1.5758454730 -3.1367582990 C 0.7986415269 -2.0589648965 -2.5740506829 C 1.7555198700 -2.4814447739 -1.7379618234 C 2.6270811132 -2.5963304214 -0.8858579144 C 3.3983696080 -2.3207986809 0.1764715015 C 3.4592540349 -1.6839000745 1.2069920904 C 3.0177860773 -0.7850568626 2.0786873123 C 2.2422506221 -0.0841820669 2.6942758582 18 # ORCA AIMD Position Step 997, t=997.00 fs, E_Pot=-685.23091632 Hartree, Unit is Angstrom C 1.1539845351 0.6183371128 2.9830907877 C 0.0614910777 1.1250584928 3.0506546545 C -1.1290462783 1.7203594823 2.7624779623 C -2.0131692209 2.1027468126 1.9891194115 C -2.8062439195 2.2396289245 0.9624308365 C -3.1213427879 2.1739869652 -0.2446093195 C -3.2468668920 1.6275200838 -1.4639184777 C -2.9816494799 0.9004736387 -2.3724110758 C -2.2373110738 -0.0515838433 -2.9737909200 C -1.3137984146 -0.8084416737 -3.2420236001 C -0.1510757192 -1.5686021870 -3.1386059079 C 0.7990923667 -2.0535591833 -2.5799211918 C 1.7548068995 -2.4865353739 -1.7397304013 C 2.6229254179 -2.5981918197 -0.8829008054 C 3.3941545470 -2.3205579559 0.1734963824 C 3.4601605872 -1.6933140793 1.2066824524 C 3.0211520637 -0.7854944867 2.0781266206 C 2.2421906309 -0.0904344452 2.6940347251 18 # ORCA AIMD Position Step 998, t=998.00 fs, E_Pot=-685.23169441 Hartree, Unit is Angstrom C 1.1486444402 0.6194929377 2.9870877692 C 0.0590118148 1.1171378081 3.0523746823 C -1.1327984451 1.7135027671 2.7629729381 C -2.0116931766 2.1039779000 1.9931778565 C -2.8041250952 2.2378005235 0.9584438153 C -3.1207855061 2.1778660441 -0.2379795983 C -3.2408339350 1.6356564105 -1.4654673880 C -2.9829820839 0.9091348195 -2.3723413916 C -2.2428038169 -0.0549214817 -2.9779466477 C -1.3085557327 -0.8035042940 -3.2391198712 C -0.1471754799 -1.5601077643 -3.1407171938 C 0.8000302082 -2.0487584707 -2.5855028795 C 1.7550279717 -2.4917153166 -1.7412183577 C 2.6180988989 -2.6001825279 -0.8811338812 C 3.3897973674 -2.3205792612 0.1704261312 C 3.4613825717 -1.7025495542 1.2065554549 C 3.0247862596 -0.7860875388 2.0781301846 C 2.2423932870 -0.0967340608 2.6936395902 18 # ORCA AIMD Position Step 999, t=999.00 fs, E_Pot=-685.23334868 Hartree, Unit is Angstrom C 1.1441069352 0.6202018060 2.9914546402 C 0.0550045852 1.1102634024 3.0541318514 C -1.1367191326 1.7066977501 2.7627436747 C -2.0087313926 2.1046056548 1.9993322573 C -2.8030865436 2.2363363130 0.9516752456 C -3.1202323289 2.1816900924 -0.2298337865 C -3.2353325420 1.6452664870 -1.4653275064 C -2.9835297908 0.9161801636 -2.3738973694 C -2.2476157763 -0.0585979566 -2.9826097189 C -1.3030224717 -0.7986909537 -3.2360263016 C -0.1453406361 -1.5503827024 -3.1431346552 C 0.8016993992 -2.0447116404 -2.5906091782 C 1.7560148698 -2.4968917365 -1.7425685142 C 2.6125663943 -2.6023557189 -0.8806771147 C 3.3853887886 -2.3208895365 0.1673375163 C 3.4628923177 -1.7114262742 1.2067817802 C 3.0287090001 -0.7869508672 2.0786066867 C 2.2426154264 -0.1028784730 2.6931792628 18 # ORCA AIMD Position Step 1000, t=1000.00 fs, E_Pot=-685.23471132 Hartree, Unit is Angstrom C 1.1408351481 0.6201814247 2.9960858521 C 0.0493327770 1.1045220419 3.0559681720 C -1.1405999351 1.6998965233 2.7619790988 C -2.0048177040 2.1047505497 2.0070344736 C -2.8026386345 2.2352819981 0.9433621446 C -3.1199094925 2.1853516524 -0.2211594965 C -3.2303250413 1.6562112193 -1.4636255979 C -2.9832601459 0.9215867898 -2.3769772624 C -2.2517179001 -0.0624895937 -2.9876822817 C -1.2975050518 -0.7938398494 -3.2327770622 C -0.1453042281 -1.5396163018 -3.1457644738 C 0.8041196090 -2.0414518823 -2.5951819571 C 1.7574753500 -2.5019527177 -1.7440449211 C 2.6064557017 -2.6047608999 -0.8814724256 C 3.3809918975 -2.3214998149 0.1643062640 C 3.4646603558 -1.7197933067 1.2074777629 C 3.0329348827 -0.7881947751 2.0794645200 C 2.2426336575 -0.1086722225 2.6927445241 18 # ORCA AIMD Position Step 1001, t=1001.00 fs, E_Pot=-685.23462584 Hartree, Unit is Angstrom C 1.1389780938 0.6193117742 3.0009068361 C 0.0421568900 1.0998482534 3.0579308834 C -1.1441523189 1.6930051979 2.7609628939 C -2.0006873114 2.1046154903 2.0155247930 C -2.8021500587 2.2346756841 0.9350929855 C -3.1201054743 2.1887513146 -0.2131605955 C -3.2256987295 1.6681052708 -1.4608134054 C -2.9822430351 0.9256059749 -2.3811699651 C -2.2551225085 -0.0664551930 -2.9930673111 C -1.2922990490 -0.7887998049 -3.2294201438 C -0.1465483481 -1.5281360934 -3.1484057844 C 0.8070988119 -2.0388933904 -2.5992941177 C 1.7590434001 -2.5067867817 -1.7459921610 C 2.6000198450 -2.6074411872 -0.8833023944 C 3.3766421992 -2.3224021685 0.1614079699 C 3.4666488329 -1.7275546174 1.2086846556 C 3.0374623508 -0.7898997696 2.0806378829 C 2.2423009537 -0.1139835085 2.6923956908 18 # ORCA AIMD Position Step 1002, t=1002.00 fs, E_Pot=-685.23294833 Hartree, Unit is Angstrom C 1.1383742655 0.6176195610 3.0058724812 C 0.0339365068 1.0960239686 3.0600666061 C -1.1470586116 1.6858983223 2.7600324866 C -1.9971504452 2.1044496415 2.0239679499 C -2.8009590738 2.2345509696 0.9285451418 C -3.1211273702 2.1918232034 -0.2070480897 C -3.2212946320 1.6803990326 -1.4575878245 C -2.9806107014 0.9286707033 -2.3858720426 C -2.2579097280 -0.0703190924 -2.9986633718 C -1.2876420179 -0.7834533706 -3.2260187483 C -0.1483933228 -1.5163477902 -3.1507895941 C 0.8102964696 -2.0368579745 -2.6031172064 C 1.7603177874 -2.5112946743 -1.7488000705 C 2.5935954742 -2.6104346579 -0.8858351972 C 3.3723408055 -2.3235758309 0.1587103994 C 3.4688196651 -1.7346690979 1.2103833757 C 3.0422616971 -0.7921086398 2.0820953445 C 2.2415396660 -0.1187427547 2.6921622950 18 # ORCA AIMD Position Step 1003, t=1003.00 fs, E_Pot=-685.23072468 Hartree, Unit is Angstrom C 1.1386318725 0.6152413643 3.0109651985 C 0.0253430780 1.0927213886 3.0624253831 C -1.1490550254 1.6784560642 2.7595077344 C -1.9949393151 2.1044982400 2.0316167602 C -2.7985197162 2.2349325043 0.9251018461 C -3.1232235547 2.1945491116 -0.2037525769 C -3.2169444848 1.6924923654 -1.4547415842 C -2.9785094156 0.9312744090 -2.3904357695 C -2.2602250648 -0.0738713337 -3.0043654478 C -1.2836951058 -0.7777249212 -3.2226435241 C -0.1501225723 -1.5046668709 -3.1526389469 C 0.8133098726 -2.0351210098 -2.6068720836 C 1.7609341519 -2.5154000907 -1.7528375437 C 2.5875320746 -2.6137719526 -0.8886999920 C 3.3680628440 -2.3249889906 0.1562781572 C 3.4711341113 -1.7411468884 1.2125018003 C 3.0472705386 -0.7948190024 2.0838478704 C 2.2403492084 -0.1229522594 2.6920349742 18 # ORCA AIMD Position Step 1004, t=1004.00 fs, E_Pot=-685.22934152 Hartree, Unit is Angstrom C 1.1392531945 0.6123638524 3.0161825819 C 0.0171432001 1.0895653039 3.0650610639 C -1.1500161773 1.6706124382 2.7596113134 C -1.9945809603 2.1049489404 2.0379361612 C -2.7945160034 2.2358292835 0.9255258163 C -3.1265013303 2.1969659383 -0.2036502724 C -3.2125013227 1.7038206574 -1.4530397470 C -2.9760628540 0.9338592090 -2.3942937270 C -2.2622788043 -0.0768574796 -3.0100569529 C -1.2805231692 -0.7715976034 -3.2193698113 C -0.1510946101 -1.4934622974 -3.1537128478 C 0.8157575503 -2.0334604776 -2.6107771315 C 1.7606228746 -2.5190527335 -1.7583868768 C 2.5821241057 -2.6174697247 -0.8915716668 C 3.3637660823 -2.3266030097 0.1541802743 C 3.4735533490 -1.7470283447 1.2149298637 C 3.0523948979 -0.7979935416 2.0859410766 C 2.2387907597 -0.1266671626 2.6919730784 18 # ORCA AIMD Position Step 1005, t=1005.00 fs, E_Pot=-685.22940311 Hartree, Unit is Angstrom C 1.1397554233 0.6091717533 3.0215197061 C 0.0100939899 1.0861936444 3.0680272020 C -1.1500185784 1.6624042641 2.7604101227 C -1.9963071188 2.1058851405 2.0426777049 C -2.7889359783 2.2372307658 0.9297742836 C -3.1308721906 2.1991616754 -0.2064143500 C -3.2078644495 1.7139059850 -1.4531274385 C -2.9733536799 0.9367432546 -2.3970347168 C -2.2643202091 -0.0789904956 -3.0156062949 C -1.2781013377 -0.7651175761 -3.2162781994 C -0.1508256029 -1.4830259348 -3.1538394049 C 0.8173387026 -2.0316973954 -2.6150019544 C 1.7592632411 -2.5222273585 -1.7655785855 C 2.5775516589 -2.6215241888 -0.8942429494 C 3.3594112682 -2.3283729266 0.1524945075 C 3.4760340056 -1.7523643955 1.2175349044 C 3.0575065604 -0.8015610561 2.0884437768 C 2.2369690922 -0.1299738976 2.6919148671 18 # ORCA AIMD Position Step 1006, t=1006.00 fs, E_Pot=-685.23041900 Hartree, Unit is Angstrom C 1.1397725103 0.6058043272 3.0269547952 C 0.0048334470 1.0823144218 3.0713675604 C -1.1493476466 1.6539895899 2.7617980981 C -2.0000146334 2.1072608724 2.0459090265 C -2.7820774731 2.2391086944 0.9370262182 C -3.1360526846 2.2012550886 -0.2110904402 C -3.2029908054 1.7224038333 -1.4554411350 C -2.9704194294 0.9400776068 -2.3984506935 C -2.2666038476 -0.0799755906 -3.0208678685 C -1.2763233008 -0.7583965389 -3.2134480871 C -0.1490586016 -1.4735426117 -3.1529401061 C 0.8178771440 -2.0297231832 -2.6196420292 C 1.7569183705 -2.5249246027 -1.7743410830 C 2.5738476928 -2.6259028836 -0.8966650843 C 3.3549693037 -2.3302501892 0.1512996691 C 3.4785259064 -1.7571994161 1.2201769971 C 3.0624510731 -0.8054262162 2.0914291235 C 2.2350088229 -0.1329665668 2.6917911736 18 # ORCA AIMD Position Step 1007, t=1007.00 fs, E_Pot=-685.23147785 Hartree, Unit is Angstrom C 1.1391466415 0.6023087834 3.0324439627 C 0.0017509780 1.0777583093 3.0751072045 C -1.1484288194 1.6456109839 2.7635294988 C -2.0053125303 2.1089099335 2.0479624690 C -2.7744537474 2.2414248703 0.9459539086 C -3.1416319241 2.2033668335 -0.2163713580 C -3.1978999004 1.7291714498 -1.4601258772 C -2.9672358341 0.9438028661 -2.3985867621 C -2.2693580800 -0.0795346966 -3.0256912409 C -1.2750338728 -0.7515800085 -3.2109484795 C -0.1458116016 -1.4650492048 -3.1510500854 C 0.8173934381 -2.0275394339 -2.6246771774 C 1.7538133417 -2.5271655392 -1.7844160493 C 2.5708920560 -2.6305411810 -0.8989537409 C 3.3504092829 -2.3322053486 0.1506369542 C 3.4809802727 -1.7615522904 1.2227489366 C 3.0670734713 -0.8094979397 2.0949503981 C 2.2330131759 -0.1357157250 2.6915509439 18 # ORCA AIMD Position Step 1008, t=1008.00 fs, E_Pot=-685.23181647 Hartree, Unit is Angstrom C 1.1378690809 0.5986795043 3.0379451688 C 0.0010068280 1.0724577965 3.0792543316 C -1.1477603931 1.6375495581 2.7652855332 C -2.0115578927 2.1105774378 2.0494520005 C -2.7667412713 2.2441493853 0.9549446164 C -3.1471728867 2.2055928968 -0.2209659529 C -3.1926368018 1.7342454128 -1.4670322018 C -2.9637802721 0.9477870424 -2.3976226377 C -2.2726935823 -0.0775181664 -3.0299845372 C -1.2740556959 -0.7448141931 -3.2088205059 C -0.1413294999 -1.4574481414 -3.1482909561 C 0.8159793330 -2.0251874460 -2.6300691464 C 1.7503501590 -2.5290220641 -1.7953645578 C 2.5684361692 -2.6353685129 -0.9013639521 C 3.3457194344 -2.3341835030 0.1505810737 C 3.4833407546 -1.7654712904 1.2251176841 C 3.0712163423 -0.8136658333 2.0990671672 C 2.2311087826 -0.1383182964 2.6911341221 18 # ORCA AIMD Position Step 1009, t=1009.00 fs, E_Pot=-685.23132219 Hartree, Unit is Angstrom C 1.1361398590 0.5948143166 3.0434091494 C 0.0024422051 1.0664847072 3.0837941241 C -1.1477673236 1.6300459287 2.7667556798 C -2.0180427057 2.1119777395 2.0510677052 C -2.7595978306 2.2472637725 0.9624988526 C -3.1522887905 2.2079825912 -0.2238538799 C -3.1872892971 1.7378899512 -1.4756964996 C -2.9599876352 0.9517511409 -2.3959298341 C -2.2766072154 -0.0738753997 -3.0336961004 C -1.2732625278 -0.7381931940 -3.2070780815 C -0.1360740374 -1.4504996985 -3.1448734532 C 0.8139087903 -2.0228128673 -2.6356858666 C 1.7469804001 -2.5305779183 -1.8066902369 C 2.5661696563 -2.6403010405 -0.9042178542 C 3.3408716196 -2.3361591851 0.1511527618 C 3.4855615141 -1.7689851072 1.2271999325 C 3.0747541078 -0.8178510246 2.1038118139 C 2.2293817617 -0.1408412417 2.6905107914 18 # ORCA AIMD Position Step 1010, t=1010.00 fs, E_Pot=-685.23039231 Hartree, Unit is Angstrom C 1.1342906801 0.5905558361 3.0487902532 C 0.0056489405 1.0600173880 3.0886931680 C -1.1487381853 1.6232675103 2.7676939635 C -2.0240975218 2.1128401329 2.0534803576 C -2.7535951947 2.2507624988 0.9673859269 C -3.1566819579 2.2105308746 -0.2244119899 C -3.1819715761 1.7405415871 -1.4854115653 C -2.9557881717 0.9553575652 -2.3939740191 C -2.2809486781 -0.0686925853 -3.0368363914 C -1.2726152183 -0.7317381321 -3.2057098388 C -0.1306355562 -1.4438730010 -3.1410604557 C 0.8115543062 -2.0206219459 -2.6413513374 C 1.7441565358 -2.5319273376 -1.8178971357 C 2.5637855533 -2.6452546218 -0.9078369078 C 3.3358259561 -2.3381218308 0.1523408523 C 3.4876027221 -1.7721190892 1.2289359926 C 3.0775899338 -0.8219958991 2.1091989065 C 2.2279034269 -0.1433425315 2.6896699438 18 # ORCA AIMD Position Step 1011, t=1011.00 fs, E_Pot=-685.22970241 Hartree, Unit is Angstrom C 1.1327180731 0.5857242200 3.0540480520 C 0.0100457844 1.0533080173 3.0939033882 C -1.1507895464 1.6172914034 2.7679517160 C -2.0291990533 2.1129497412 2.0572162696 C -2.7491461724 2.2546456280 0.9687747340 C -3.1601571912 2.2131833598 -0.2224312585 C -3.1768161373 1.7427398424 -1.4953272741 C -2.9511275436 0.9582724310 -2.3922386908 C -2.2854306488 -0.0621883767 -3.0394757007 C -1.2721749483 -0.7253943914 -3.2046858629 C -0.1256426473 -1.4372045547 -3.1371308645 C 0.8093285242 -2.0188493923 -2.6468755060 C 1.7422743720 -2.5331630862 -1.8285493013 C 2.5610386040 -2.6501481127 -0.9124755894 C 3.3305296289 -2.3400747033 0.1540999116 C 3.4894288139 -1.7748949425 1.2302851626 C 3.0796587868 -0.8260670327 2.1152219457 C 2.2267369206 -0.1458726100 2.6886185167 18 # ORCA AIMD Position Step 1012, t=1012.00 fs, E_Pot=-685.22981658 Hartree, Unit is Angstrom C 1.1318110879 0.5801535341 3.0591480039 C 0.0149711215 1.0466442773 3.0993652026 C -1.1538568253 1.6121033997 2.7674937809 C -2.0330531956 2.1121786978 2.0625476890 C -2.7464478291 2.2589091309 0.9663290161 C -3.1626226290 2.2158488446 -0.2180881954 C -3.1719626179 1.7450397590 -1.5045717292 C -2.9459924522 0.9602310741 -2.3911424052 C -2.2896633722 -0.0546923857 -3.0417365068 C -1.2720846321 -0.7190518263 -3.2039663282 C -0.1216679452 -1.4301630611 -3.1333392345 C 0.8076116751 -2.0177153845 -2.6520884834 C 1.7416304116 -2.5343656530 -1.8383111211 C 2.5577918926 -2.6549045018 -0.9182670876 C 3.3249174961 -2.3420350214 0.1563449629 C 3.4910045031 -1.7773258584 1.2312251517 C 3.0809340919 -0.8300601768 2.1218438234 C 2.2259377461 -0.1484705589 2.6873828963 18 # ORCA AIMD Position Step 1013, t=1013.00 fs, E_Pot=-685.23077101 Hartree, Unit is Angstrom C 1.1318772225 0.5737294226 3.0640615523 C 0.0197798274 1.0403083277 3.1050080692 C -1.1576989231 1.6076029628 2.7664046573 C -2.0356426240 2.1105089923 2.0694220650 C -2.7454467164 2.2635347914 0.9602736275 C -3.1640944058 2.2184119860 -0.2119154496 C -3.1675406437 1.7479165404 -1.5123750088 C -2.9404346649 0.9611106529 -2.3909542562 C -2.2932098263 -0.0466091006 -3.0437802025 C -1.2725217125 -0.7125824965 -3.2035113584 C -0.1191378693 -1.4225145436 -3.1298745709 C 0.8066741336 -2.0173763502 -2.6568773147 C 1.7423897445 -2.5355936387 -1.8469782537 C 2.5540479360 -2.6594504331 -0.9251803464 C 3.3189147472 -2.3440333153 0.1589474593 C 3.4922939540 -1.7794114660 1.2317536862 C 3.0814391134 -0.8340088660 2.1289829280 C 2.2255444858 -0.1511564739 2.6860132285 18 # ORCA AIMD Position Step 1014, t=1014.00 fs, E_Pot=-685.23190776 Hartree, Unit is Angstrom C 1.1330680688 0.5664219144 3.0687705233 C 0.0239401762 1.0345327537 3.1107553214 C -1.1619190383 1.6036104028 2.7648822751 C -2.0372245347 2.1080397891 2.0774632724 C -2.7458371558 2.2684883314 0.9514030092 C -3.1647055858 2.2207460228 -0.2047730854 C -3.1636453433 1.7516783883 -1.5181852829 C -2.9345898241 0.9609973005 -2.3917207792 C -2.2956519433 -0.0383704169 -3.0457919558 C -1.2736370380 -0.7058822393 -3.2032912888 C -0.1182585950 -1.4141683470 -3.1268271842 C 0.8066048004 -2.0178752396 -2.6612196151 C 1.7445690648 -2.5368790999 -1.8544982582 C 2.5499586088 -2.6637232404 -0.9330046058 C 3.3124421658 -2.3461102375 0.1617392120 C 3.4932591093 -1.7811410215 1.2318889221 C 3.0812579195 -0.8379895554 2.1365080514 C 2.2255716860 -0.1539279611 2.6845859266 18 # ORCA AIMD Position Step 1015, t=1015.00 fs, E_Pot=-685.23224428 Hartree, Unit is Angstrom C 1.1353468161 0.5582921459 3.0732746987 C 0.0271114481 1.0294613146 3.1165305314 C -1.1660129404 1.5998831742 2.7632177787 C -2.0382815681 2.1049751477 2.0860385376 C -2.7471008126 2.2737286529 0.9410063086 C -3.1647046226 2.2227253867 -0.1977926929 C -3.1603187410 1.7564196844 -1.5217406391 C -2.9286664114 0.9601962190 -2.3932476732 C -2.2966657451 -0.0303635913 -3.0479574592 C -1.2755075250 -0.6988976758 -3.2032945854 C -0.1189855716 -1.4051907664 -3.1241759476 C 0.8073015164 -2.0191296520 -2.6651858982 C 1.7480244694 -2.5382210407 -1.8609905349 C 2.5458138594 -2.6676782784 -0.9413637456 C 3.3054160799 -2.3483152641 0.1645290855 C 3.4938592853 -1.7824877737 1.2316730816 C 3.0805377609 -0.8421351872 2.1442405388 C 2.2259981404 -0.1567542731 2.6832015437 18 # ORCA AIMD Position Step 1016, t=1016.00 fs, E_Pot=-685.23122474 Hartree, Unit is Angstrom C 1.1384692549 0.5494932585 3.0775954452 C 0.0291817959 1.0251289937 3.1222658516 C -1.1694379012 1.5961457531 2.7617462027 C -2.0394070642 2.1015803758 2.0944064245 C -2.7486015309 2.2792213937 0.9306556290 C -3.1644283638 2.2242403286 -0.1922431094 C -3.1575413606 1.7620199865 -1.5230787911 C -2.9229301910 0.9592054210 -2.3951296317 C -2.2960682414 -0.0228774735 -3.0504452759 C -1.2780892147 -0.6916529018 -3.2035311276 C -0.1210504413 -1.3957850279 -3.1217997983 C 0.8084786575 -2.0209336998 -2.6689359454 C 1.7524835660 -2.5395907625 -1.8667264265 C 2.5420015052 -2.6712959337 -0.9497637243 C 3.2977564750 -2.3506962590 0.1671321108 C 3.4940530922 -1.7834273844 1.2311544715 C 3.0794768627 -0.8466201997 2.1519768629 C 2.2267746719 -0.1595860324 2.6819773170 18 # ORCA AIMD Position Step 1017, t=1017.00 fs, E_Pot=-685.22931134 Hartree, Unit is Angstrom C 1.1420244792 0.5402462562 3.0817748776 C 0.0302529555 1.0214681170 3.1279052757 C -1.1717021522 1.5921360251 2.7607844817 C -2.0411795485 2.0981254504 2.1018597384 C -2.7497024398 2.2849451214 0.9219301305 C -3.1642371701 2.2252089694 -0.1893292667 C -3.1552439421 1.7681952434 -1.5224786068 C -2.9176619510 0.9586231323 -2.3968430507 C -2.2938528102 -0.0160484181 -3.0533806990 C -1.2812011011 -0.6842604122 -3.2040350065 C -0.1240353693 -1.3862438585 -3.1195115558 C 0.8097393180 -2.0230023252 -2.6726789499 C 1.7575869786 -2.5409355974 -1.8720903927 C 2.5389559465 -2.6745816247 -0.9576578097 C 3.2893930796 -2.3532930873 0.1693952161 C 3.4937980223 -1.7839425354 1.2303754942 C 3.0783017387 -0.8516464080 2.1595068601 C 2.2278315009 -0.1623633044 2.6810380516 18 # ORCA AIMD Position Step 1018, t=1018.00 fs, E_Pot=-685.22776058 Hartree, Unit is Angstrom C 1.1455053182 0.5308098284 3.0858693063 C 0.0305829023 1.0183349628 3.1334046899 C -1.1724572607 1.5876609834 2.7605630010 C -2.0440387079 2.0948231156 2.1078482040 C -2.7498946988 2.2908838577 0.9160994017 C -3.1644193753 2.2255935764 -0.1899283376 C -3.1533310739 1.7745721913 -1.5203709191 C -2.9131156143 0.9590356319 -2.3978580500 C -2.2902011589 -0.0098352641 -3.0568249009 C -1.2845240479 -0.6769231994 -3.2048643775 C -0.1274628441 -1.3768947219 -3.1171041058 C 0.8106555989 -2.0250222326 -2.6766271050 C 1.7629446243 -2.5421876328 -1.8775114589 C 2.5370934605 -2.6775583959 -0.9645214449 C 3.2802778152 -2.3561284173 0.1712170127 C 3.4930507012 -1.7840339508 1.2293591104 C 3.0772377045 -0.8574170169 2.1666333540 C 2.2290941247 -0.1650263443 2.6805032197 18 # ORCA AIMD Position Step 1019, t=1019.00 fs, E_Pot=-685.22761864 Hartree, Unit is Angstrom C 1.1483887508 0.5214550517 3.0899355984 C 0.0305087667 1.0155490713 3.1387267494 C -1.1715723821 1.5826472312 2.7611689721 C -2.0481877456 2.0917784269 2.1120576444 C -2.7489087177 2.2970090307 0.9138409756 C -3.1650966500 2.2254182763 -0.1943280887 C -3.1517037775 1.7807585941 -1.5172568980 C -2.9094842279 0.9609113308 -2.3977416564 C -2.2854757824 -0.0040209442 -3.0607578208 C -1.2876222495 -0.6699277600 -3.2060937079 C -0.1308741419 -1.3680592066 -3.1143907678 C 0.8108457488 -2.0267003262 -2.6809528838 C 1.7682012995 -2.5432772193 -1.8833763987 C 2.5367419335 -2.6802527306 -0.9699332080 C 3.2703997548 -2.3591964456 0.1725603929 C 3.4917658755 -1.7837274899 1.2281004225 C 3.0764794629 -0.8641001526 2.1731840155 C 2.2305005915 -0.1675297930 2.6804775291 18 # ORCA AIMD Position Step 1020, t=1020.00 fs, E_Pot=-685.22891252 Hartree, Unit is Angstrom C 1.1502164455 0.5124386557 3.0940159374 C 0.0303700386 1.0129331473 3.1438337271 C -1.1691732387 1.5771700926 2.7625198637 C -2.0535400847 2.0889663070 2.1144407781 C -2.7467727504 2.3032559174 0.9150926077 C -3.1661703277 2.2247861525 -0.2020764344 C -3.1502815076 1.7863952792 -1.5136466403 C -2.9068736644 0.9645210013 -2.3962377780 C -2.2801853058 0.0017543069 -3.0650700996 C -1.2899908901 -0.6636176163 -3.2078005169 C -0.1338878465 -1.3600233772 -3.1112389409 C 0.8100374378 -2.0278067063 -2.6857521746 C 1.7730903531 -2.5441420933 -1.8899438231 C 2.5380701656 -2.6826794771 -0.9736517414 C 3.2598102190 -2.3624575739 0.1734575201 C 3.4899034099 -1.7830784409 1.2265652085 C 3.0761609266 -0.8717897272 2.1790228146 C 2.2320105211 -0.1698507286 2.6810380742 18 # ORCA AIMD Position Step 1021, t=1021.00 fs, E_Pot=-685.23067057 Hartree, Unit is Angstrom C 1.1506733723 0.5039647386 3.0981310217 C 0.0304383817 1.0103442948 3.1486891641 C -1.1656217756 1.5714397025 2.7643792831 C -2.0597385140 2.0862384388 2.1152033202 C -2.7437835460 2.3095204453 0.9191093904 C -3.1673481170 2.2238817407 -0.2120416922 C -3.1490135572 1.7912109252 -1.5100046091 C -2.9052835329 0.9698902555 -2.3933184101 C -2.2749029856 0.0079291952 -3.0695799053 C -1.2911462407 -0.6583293401 -3.2100502346 C -0.1362438619 -1.3530017024 -3.1075899095 C 0.8081173207 -2.0282089413 -2.6910235529 C 1.7774799720 -2.5447401134 -1.8972857516 C 2.5410334395 -2.6848371161 -0.9756870582 C 3.2486245075 -2.3658405988 0.1740072566 C 3.4874349460 -1.7821723063 1.2246979147 C 3.0763301990 -0.8804797331 2.1840697172 C 2.2336128648 -0.1719989445 2.6822255591 18 # ORCA AIMD Position Step 1022, t=1022.00 fs, E_Pot=-685.23180197 Hartree, Unit is Angstrom C 1.1496384622 0.4961446456 3.1022781625 C 0.0308672155 1.0076938820 3.1532651249 C -1.1614329252 1.5657455702 2.7664132110 C -2.0662424835 2.0833594509 2.1147392228 C -2.7404024054 2.3156800781 0.9247213104 C -3.1682341563 2.2229508538 -0.2226881425 C -3.1478869447 1.7950645707 -1.5066951197 C -2.9046042557 0.9768045539 -2.3891908765 C -2.2701413889 0.0149322488 -3.0740721246 C -1.2907402105 -0.6543047095 -3.2128795939 C -0.1378287286 -1.3471072331 -3.1034613518 C 0.8051534391 -2.0278939759 -2.6966735445 C 1.7813889616 -2.5450517819 -1.9052857896 C 2.5453697866 -2.6867099442 -0.9763172058 C 3.2370017425 -2.3692559905 0.1743655343 C 3.4843450967 -1.7811162570 1.2224305857 C 3.0769386993 -0.8900654222 2.1883207859 C 2.2353277446 -0.1740241403 2.6840422733 18 # ORCA AIMD Position Step 1023, t=1023.00 fs, E_Pot=-685.23175306 Hartree, Unit is Angstrom C 1.1471966282 0.4889798215 3.1064359694 C 0.0316689061 1.0049556542 3.1575443616 C -1.1571657881 1.5603924926 2.7682638364 C -2.0724449420 2.0800585739 2.1135329867 C -2.7371270168 2.3216175102 0.9306509111 C -3.1684333224 2.2222626962 -0.2324139698 C -3.1469273647 1.7979667839 -1.5039368857 C -2.9046387932 0.9848556427 -2.3842625034 C -2.2662300999 0.0230857389 -3.0783436828 C -1.2886605412 -0.6516150843 -3.2162891838 C -0.1386731048 -1.3423427833 -3.0989376857 C 0.8013908133 -2.0269696155 -2.7025283515 C 1.7849596066 -2.5450799582 -1.9136818947 C 2.5506451227 -2.6882742904 -0.9760464915 C 3.2251188061 -2.3726125499 0.1747165860 C 3.4806320546 -1.7800259981 1.2197016110 C 3.0778482756 -0.9003585913 2.1918474801 C 2.2372009186 -0.1760130257 2.6864601686 18 # ORCA AIMD Position Step 1024, t=1024.00 fs, E_Pot=-685.23064279 Hartree, Unit is Angstrom C 1.1436083427 0.4823747178 3.1105673567 C 0.0327219289 1.0021635256 3.1615192401 C -1.1533293938 1.5556478786 2.7696076750 C -2.0777739182 2.0760796550 2.1120653542 C -2.7343934629 2.3272367047 0.9357620471 C -3.1676236894 2.2220699574 -0.2398186721 C -3.1461970845 1.8000757990 -1.5017760892 C -2.9051373917 0.9935101321 -2.3790797988 C -2.2632391251 0.0325340041 -3.0822405511 C -1.2850816533 -0.6501246734 -3.2202403449 C -0.1389266409 -1.3386183602 -3.0941537396 C 0.7972221259 -2.0256463103 -2.7083541047 C 1.7884076698 -2.5448395707 -1.9221343387 C 2.5563301078 -2.6895070661 -0.9755189716 C 3.2131500383 -2.3758328930 0.1752443209 C 3.4763063552 -1.7790097356 1.2164703833 C 3.0788553425 -0.9111124447 2.1947837878 C 2.2392901673 -0.1780818697 2.6894314614 18 # ORCA AIMD Position Step 1025, t=1025.00 fs, E_Pot=-685.22912090 Hartree, Unit is Angstrom C 1.1392551305 0.4761613763 3.1146242517 C 0.0338050436 0.9993972810 3.1651870628 C -1.1503265287 1.5517135740 2.7701924684 C -2.0817612160 2.0712186927 2.1107392509 C -2.7325210716 2.3324663794 0.9392144952 C -3.1655873849 2.2225760227 -0.2438702990 C -3.1457884065 1.8016674194 -1.5000852490 C -2.9058345143 1.0021891116 -2.3742537334 C -2.2609695395 0.0432168900 -3.0856749551 C -1.2804518152 -0.6494949004 -3.2246596277 C -0.1388148814 -1.3357816410 -3.0892746287 C 0.7931388186 -2.0242120113 -2.7138863116 C 1.7919567446 -2.5443453547 -1.9302979719 C 2.5618843122 -2.6903887306 -0.9754139143 C 3.2012572195 -2.3788628619 0.1761066875 C 3.4713905971 -1.7781592880 1.2127248835 C 3.0797149399 -0.9220466643 2.1973072267 C 2.2416561824 -0.1803625553 2.6928980743 18 # ORCA AIMD Position Step 1026, t=1026.00 fs, E_Pot=-685.22798956 Hartree, Unit is Angstrom C 1.1345714008 0.4701381073 3.1185548414 C 0.0346498463 0.9967598952 3.1685466266 C -1.1484282728 1.5487155815 2.7698534928 C -2.0840852161 2.0653469445 2.1098307268 C -2.7316864675 2.3372568522 0.9405325284 C -3.1622170617 2.2239118522 -0.2439802621 C -3.1458093294 1.8030871789 -1.4985954906 C -2.9064850349 1.0103474315 -2.3703737696 C -2.2590099632 0.0548922157 -3.0886304612 C -1.2754178531 -0.6492368758 -3.2294496933 C -0.1385897388 -1.3336547315 -3.0844724079 C 0.7896687587 -2.0229884979 -2.7188575384 C 1.7957960470 -2.5436092907 -1.9378739429 C 2.5668215238 -2.6909070079 -0.9763585402 C 3.1895756747 -2.3816819979 0.1774042077 C 3.4659228158 -1.7775405979 1.2084931387 C 3.0801697564 -0.9328691644 2.1996179512 C 2.2443510663 -0.1829887908 2.6967995863 18 # ORCA AIMD Position Step 1027, t=1027.00 fs, E_Pot=-685.22794177 Hartree, Unit is Angstrom C 1.1299751650 0.4641130665 3.1223069380 C 0.0349991327 0.9943522529 3.1715929737 C -1.1477640594 1.5467009065 2.7685215437 C -2.0845924590 2.0584297512 2.1094571557 C -2.7319157547 2.3415713830 0.9396335831 C -3.1575140142 2.2261252597 -0.2400283867 C -3.1463641694 1.8046792712 -1.4969611839 C -2.9068966865 1.0175551322 -2.3679183007 C -2.2568320428 0.0671839934 -3.0911514147 C -1.2707134588 -0.6487937325 -3.2345015323 C -0.1384775242 -1.3320746241 -3.0799075166 C 0.7873029013 -2.0222770211 -2.7230298933 C 1.8000498297 -2.5426376810 -1.9446406853 C 2.5707585696 -2.6910585925 -0.9788511702 C 3.1782101888 -2.3843084020 0.1791553857 C 3.4599571351 -1.7771891311 1.2038511232 C 3.0799787126 -0.9432957486 2.2019149455 C 2.2474080078 -0.1860807033 2.7010810999 18 # ORCA AIMD Position Step 1028, t=1028.00 fs, E_Pot=-685.22918212 Hartree, Unit is Angstrom C 1.1258067042 0.4579435056 3.1258318789 C 0.0346636861 0.9922480068 3.1743138437 C -1.1483132710 1.5456356340 2.7662304305 C -2.0833149480 2.0505429711 2.1095628686 C -2.7330780718 2.3453820621 0.9368501257 C -3.1515960663 2.2291752656 -0.2323763838 C -3.1475282067 1.8067106704 -1.4948512530 C -2.9069574121 1.0235658161 -2.3671695786 C -2.2538949295 0.0796446848 -3.0933282067 C -1.2670372526 -0.6476304082 -3.2397027768 C -0.1386332147 -1.3309291226 -3.0757090992 C 0.7864184035 -2.0223061361 -2.7262260360 C 1.8047578893 -2.5414321282 -1.9504734034 C 2.5734518060 -2.6908483956 -0.9831977767 C 3.1672347384 -2.3868003893 0.1812761044 C 3.4535670542 -1.7771055273 1.1989285615 C 3.0789443714 -0.9530680450 2.2043724989 C 2.2508270310 -0.1897271843 2.7056971674 18 # ORCA AIMD Position Step 1029, t=1029.00 fs, E_Pot=-685.23119471 Hartree, Unit is Angstrom C 1.1222768371 0.4515622559 3.1290901911 C 0.0335678660 0.9904713982 3.1766903356 C -1.1498932864 1.5453995832 2.7631261457 C -2.0804814244 2.0418788226 2.1099240019 C -2.7348843743 2.3486751871 0.9329362418 C -3.1447103671 2.2329364037 -0.2218639946 C -3.1493214307 1.8093020953 -1.4920467352 C -2.9066520211 1.0283665961 -2.3681490036 C -2.2497418319 0.0918320036 -3.0952765475 C -1.2649364270 -0.6453197401 -3.2449465995 C -0.1391063558 -1.3301813041 -3.0719574313 C 0.7872078240 -2.0231844261 -2.7283587588 C 1.8098686094 -2.5399920840 -1.9553618420 C 2.5748224074 -2.6902884921 -0.9894670791 C 3.1566879249 -2.3892526743 0.1835761542 C 3.4468427603 -1.7772569560 1.1939025143 C 3.0769390144 -0.9619783046 2.2071194723 C 2.2545622727 -0.1939703998 2.7106177170 18 # ORCA AIMD Position Step 1030, t=1030.00 fs, E_Pot=-685.23296308 Hartree, Unit is Angstrom C 1.1194543541 0.4449760016 3.1320555786 C 0.0317605626 0.9889890938 3.1786986169 C -1.1521602677 1.5457861786 2.7594669020 C -2.0765054402 2.0327311724 2.1101667996 C -2.7369045523 2.3514585653 0.9290297843 C -3.1372233386 2.2372161879 -0.2097535829 C -3.1517042135 1.8124123971 -1.4884810589 C -2.9060589189 1.0321772287 -2.3706177070 C -2.2440711673 0.1033854301 -3.0971180577 C -1.2647064464 -0.6416143544 -3.2501466089 C -0.1398488678 -1.3298646428 -3.0686776307 C 0.7896498375 -2.0248804408 -2.7294437348 C 1.8152407973 -2.5383124460 -1.9594225891 C 2.5749686581 -2.6894011481 -0.9974770458 C 3.1465630991 -2.3917910938 0.1857693444 C 3.4398767307 -1.7775734271 1.1889948602 C 3.0739251467 -0.9699095024 2.2102144589 C 2.2585080278 -0.1987898108 2.7158444037 18 # ORCA AIMD Position Step 1031, t=1031.00 fs, E_Pot=-685.23363245 Hartree, Unit is Angstrom C 1.1172661976 0.4382591377 3.1347176156 C 0.0294081599 0.9877089352 3.1803151278 C -1.1546329745 1.5465157990 2.7556025656 C -2.0719401615 2.0234622045 2.1098284551 C -2.7386230398 2.3537670392 0.9265064259 C -3.1295887378 2.2417877563 -0.1975675190 C -3.1545751452 1.8158450026 -1.4842652635 C -2.9053285101 1.0354035424 -2.3741240842 C -2.2367824348 0.1141006770 -3.0989541201 C -1.2663436776 -0.6364845825 -3.2552440964 C -0.1407285737 -1.3300724496 -3.0658425764 C 0.7935094168 -2.0272232097 -2.7295984205 C 1.8206567680 -2.5363839612 -1.9629027481 C 2.5741533731 -2.6882209427 -1.0068174554 C 3.1368139545 -2.3945508043 0.1875228819 C 3.4327469519 -1.7779708299 1.1844317503 C 3.0699594120 -0.9768487628 2.2136436516 C 2.2625000649 -0.2041035841 2.7214209501 18 # ORCA AIMD Position Step 1032, t=1032.00 fs, E_Pot=-685.23318011 Hartree, Unit is Angstrom C 1.1155371390 0.4315297561 3.1370802813 C 0.0267615173 0.9864958420 3.1815190136 C -1.1567560517 1.5472718792 2.7519340211 C -2.0673994101 2.0144527293 2.1084308233 C -2.7395304601 2.3556506816 0.9267457126 C -3.1222733333 2.2464316134 -0.1868428348 C -3.1577911384 1.8193042046 -1.4796472368 C -2.9046442961 1.0385417609 -2.3781087625 C -2.2279944354 0.1239700992 -3.1008422988 C -1.2695418816 -0.6301245219 -3.2602134330 C -0.1415746570 -1.3309259239 -3.0633906822 C 0.7983876389 -2.0299385691 -2.7290185036 C 1.8258424742 -2.5341936075 -1.9661564500 C 2.5727688187 -2.6867972011 -1.0169087864 C 3.1273731739 -2.3976516922 0.1885155041 C 3.4255049880 -1.7783686937 1.1804119602 C 3.0651818664 -0.9828905786 2.2173215926 C 2.2663193342 -0.2097699504 2.7274353733 18 # ORCA AIMD Position Step 1033, t=1033.00 fs, E_Pot=-685.23244925 Hartree, Unit is Angstrom C 1.1140466867 0.4249221761 3.1391563410 C 0.0241066281 0.9851961100 3.1822919757 C -1.1579837088 1.5477463569 2.7488555825 C -2.0634486798 2.0060446464 2.1055744492 C -2.7392401969 2.3571594591 0.9308166865 C -3.1156629368 2.2509747402 -0.1788280785 C -3.1611952720 1.8224655157 -1.4749409870 C -2.9041822686 1.0420789064 -2.3820152498 C -2.2180412429 0.1331897757 -3.1027812743 C -1.2737166065 -0.6229404463 -3.2650589311 C -0.1422323554 -1.3325368827 -3.0612506056 C 0.8037925139 -2.0326979418 -2.7279452836 C 1.8304990094 -2.5317270847 -1.9696018326 C 2.5712807403 -2.6851923638 -1.0270780521 C 3.1181767949 -2.4011729390 0.1884892373 C 3.4181700473 -1.7787129416 1.1770768225 C 3.0597970468 -0.9882153174 2.2211026888 C 2.2696981517 -0.2155961311 2.7340151958 18 # ORCA AIMD Position Step 1034, t=1034.00 fs, E_Pot=-685.23237188 Hartree, Unit is Angstrom C 1.1125789048 0.4185675071 3.1409635074 C 0.0217267415 0.9836580919 3.1826224394 C -1.1578896999 1.5476972873 2.7466826809 C -2.0604875089 1.9984832636 2.1010405924 C -2.7376046400 2.3583248454 0.9391520935 C -3.1099674833 2.2553202766 -0.1741752774 C -3.1646337822 1.8250309045 -1.4704716433 C -2.9040757617 1.0464078547 -2.3853794745 C -2.2074471857 0.1421400894 -3.1047008736 C -1.2780789961 -0.6155064430 -3.2698087585 C -0.1425932705 -1.3349810533 -3.0593617016 C 0.8092011413 -2.0351617664 -2.7266402515 C 1.8343494501 -2.5289799390 -1.9736507277 C 2.5701578629 -2.6834774955 -1.0366555259 C 3.1091916827 -2.4051278626 0.1873026646 C 3.4107297019 -1.7789980578 1.1744815133 C 3.0540451740 -0.9930539328 2.2248031582 C 2.2723473468 -0.2213597466 2.7413070585 18 # ORCA AIMD Position Step 1035, t=1035.00 fs, E_Pot=-685.23314542 Hartree, Unit is Angstrom C 1.1109680330 0.4125745728 3.1425220549 C 0.0198632758 0.9817541587 3.1825071327 C -1.1562583204 1.5469935950 2.7455903295 C -2.0586491694 1.9918711682 2.0948777522 C -2.7347811762 2.3591541143 0.9513546110 C -3.1051724820 2.2594591079 -0.1727770313 C -3.1679752655 1.8267773663 -1.4665151428 C -2.9043915049 1.0517710078 -2.3878921285 C -2.1968571485 0.1513179202 -3.1064722879 C -1.2817446282 -0.6084887875 -3.2745013545 C -0.1426233355 -1.3382748591 -3.0576914344 C 0.8141205248 -2.0370232867 -2.7253590039 C 1.8371973348 -2.5259698380 -1.9786256882 C 2.5697943509 -2.6817235923 -1.0450764164 C 3.1004347330 -2.4094519917 0.1849595245 C 3.4031458180 -1.7792765576 1.1725852824 C 3.0481664445 -0.9976428646 2.2282296475 C 2.2739904389 -0.2268383354 2.7494459182 18 # ORCA AIMD Position Step 1036, t=1036.00 fs, E_Pot=-685.23417465 Hartree, Unit is Angstrom C 1.1091266327 0.4070152371 3.1438552318 C 0.0186846791 0.9793973324 3.1819517305 C -1.1531265543 1.5456334925 2.7455780256 C -2.0577503994 1.9861442045 2.0874456430 C -2.7312128298 2.3596509537 0.9662494595 C -3.1010671206 2.2634505979 -0.1738468201 C -3.1711247754 1.8275927970 -1.4632449067 C -2.9051201921 1.0582378460 -2.3894275362 C -2.1869195682 0.1612341151 -3.1079381563 C -1.2838781811 -0.6025366644 -3.2791682818 C -0.1423753437 -1.3423618835 -3.0562429611 C 0.8181383073 -2.0380421067 -2.7243312229 C 1.8389839338 -2.5227477328 -1.9846829138 C 2.5704385562 -2.6799916070 -1.0519788231 C 3.0919744395 -2.4140072107 0.1816127784 C 3.3953632560 -1.7796536487 1.1712572978 C 3.0423601597 -1.0021803578 2.2312128565 C 2.2744065687 -0.2318503322 2.7585264073 18 # ORCA AIMD Position Step 1037, t=1037.00 fs, E_Pot=-685.23472656 Hartree, Unit is Angstrom C 1.1070571866 0.4019121785 3.1449915824 C 0.0182626517 0.9765524879 3.1809703147 C -1.1487565434 1.5437276351 2.7464844951 C -2.0573168395 1.9810822280 2.0793884911 C -2.7275337231 2.3598470019 0.9821618724 C -3.0973299251 2.2673847866 -0.1762076560 C -3.1740342777 1.8274979613 -1.4606833681 C -2.9061820974 1.0657145898 -2.3900467173 C -2.1781330623 0.1722849316 -3.1089545071 C -1.2838552386 -0.5981446834 -3.2838162268 C -0.1419935890 -1.3471118616 -3.0550586166 C 0.8209671449 -2.0380717541 -2.7237390393 C 1.8398203721 -2.5194005836 -1.9917678573 C 2.5721482751 -2.6783205446 -1.0572711443 C 3.0839178270 -2.4186058403 0.1775330113 C 3.3873165694 -1.7802690261 1.1703056189 C 3.0367436753 -1.0067890605 2.2336420242 C 2.2734743163 -0.2362974057 2.7685760054 18 # ORCA AIMD Position Step 1038, t=1038.00 fs, E_Pot=-685.23449864 Hartree, Unit is Angstrom C 1.1048567727 0.3972314201 3.1459653881 C 0.0185639538 0.9732395030 3.1795837347 C -1.1435554208 1.5414567240 2.7480410441 C -2.0566843822 1.9763601742 2.0715293490 C -2.7244372437 2.3598165776 0.9972895000 C -3.0936301105 2.2713494311 -0.1786322185 C -3.1767051114 1.8266426711 -1.4586850292 C -2.9074349712 1.0739694543 -2.3899805592 C -2.1707192421 0.1846419019 -3.1094258415 C -1.2813968149 -0.5955313132 -3.2884089360 C -0.1417077545 -1.3523276923 -3.0542189377 C 0.8224802626 -2.0370761634 -2.7236980723 C 1.8399759307 -2.5160441564 -1.9996276116 C 2.5747867077 -2.6767228027 -1.0611416561 C 3.0763907089 -2.4230421020 0.1730610888 C 3.3789353612 -1.7812667858 1.1695261827 C 3.0313289921 -1.0114959558 2.2354811347 C 2.2711948098 -0.2401923347 2.7795426849 18 # ORCA AIMD Position Step 1039, t=1039.00 fs, E_Pot=-685.23372517 Hartree, Unit is Angstrom C 1.1026686030 0.3929060818 3.1468206594 C 0.0194758028 0.9695197914 3.1778161129 C -1.1379605283 1.5390153806 2.7499493619 C -2.0551425507 1.9716197564 2.0647254995 C -2.7225620940 2.3596758940 1.0100088410 C -3.0897021216 2.2753974482 -0.1801060065 C -3.1791784646 1.8252836197 -1.4569545497 C -2.9087109188 1.0827008898 -2.3895570775 C -2.1645650421 0.1981894389 -3.1093414982 C -1.2766079447 -0.5945968865 -3.2928611102 C -0.1417999826 -1.3577735179 -3.0538295930 C 0.8226953631 -2.0351149033 -2.7242632917 C 1.8398269656 -2.5128088037 -2.0078681787 C 2.5780729152 -2.6751879401 -1.0639909930 C 3.0695177114 -2.4271206110 0.1685568522 C 3.3701552339 -1.7827769489 1.1687262493 C 3.0260260549 -1.0162354836 2.2367772461 C 2.2677008703 -0.2436609786 2.7912961218 18 # ORCA AIMD Position Step 1040, t=1040.00 fs, E_Pot=-685.23298173 Hartree, Unit is Angstrom C 1.1006727956 0.3888427747 3.1476091185 C 0.0208215878 0.9654899783 3.1756968776 C -1.1323629432 1.5365734525 2.7519380268 C -2.0520803924 1.9665516847 2.0597021383 C -2.7223896096 2.3595437293 1.0191170504 C -3.0853825271 2.2795423669 -0.1799670727 C -3.1815247467 1.8237450158 -1.4550856700 C -2.9098280525 1.0915743776 -2.3891604461 C -2.1592550459 0.2125349839 -3.1087711621 C -1.2699483027 -0.5949330116 -3.2970416591 C -0.1425914404 -1.3631848423 -3.0540169237 C 0.8217867375 -2.0323445899 -2.7254160594 C 1.8397797223 -2.5098184783 -2.0160384511 C 2.5816419899 -2.6736909313 -1.0663458651 C 3.0634085419 -2.4306837158 0.1643430190 C 3.3609257742 -1.7848847388 1.1677787138 C 3.0206602206 -1.0208646876 2.2376421002 C 2.2632389078 -0.2469296620 2.8036332049 18 # ORCA AIMD Position Step 1041, t=1041.00 fs, E_Pot=-685.23283603 Hartree, Unit is Angstrom C 1.0990368118 0.3849507790 3.1483913167 C 0.0224081052 0.9612592903 3.1732631280 C -1.1270527645 1.5342515038 2.7538044701 C -2.0471160795 1.9609678138 2.0569080367 C -2.7241678860 2.3595006937 1.0239704037 C -3.0806202801 2.2837560172 -0.1779379619 C -3.1838205814 1.8223595913 -1.4526471245 C -2.9106200113 1.1002840793 -2.3891495330 C -2.1541828246 0.2270922280 -3.1078505966 C -1.2621192508 -0.5959171803 -3.3007950954 C -0.1443925927 -1.3683026433 -3.0549089082 C 0.8200445510 -2.0289899352 -2.7270782601 C 1.8401959739 -2.5071727406 -2.0237133584 C 2.5851188167 -2.6722028413 -1.0687521297 C 3.0581477847 -2.4336246811 0.1606699264 C 3.3512182697 -1.7876201106 1.1666369444 C 3.0150092648 -1.0251945811 2.2382296008 C 2.2581434124 -0.2502943042 2.8162952833 18 # ORCA AIMD Position Step 1042, t=1042.00 fs, E_Pot=-685.23351178 Hartree, Unit is Angstrom C 1.0978746573 0.3811672758 3.1492355393 C 0.0240704448 0.9569284011 3.1705641852 C -1.1221976524 1.5321103674 2.7554354840 C -2.0401812090 1.9548486399 2.0564267612 C -2.7278659938 2.3595540814 1.0245474265 C -3.0754736322 2.2879753364 -0.1741061215 C -3.1861253104 1.8214033250 -1.4492799193 C -2.9109581974 1.1086090055 -2.3897830216 C -2.1486876291 0.2411932415 -3.1067500260 C -1.2539313253 -0.5968322078 -3.3039686303 C -0.1474471797 -1.3729123616 -3.0566150024 C 0.8178213604 -2.0253051106 -2.7291326605 C 1.8413375693 -2.5049337565 -2.0305561760 C 2.5881777011 -2.6706996506 -1.0716835849 C 3.0537888312 -2.4358938161 0.1576893462 C 3.3410311958 -1.7909543359 1.1653406321 C 3.0088441330 -1.0290247013 2.2387081850 C 2.2528042365 -0.2540826153 2.8289887165 18 # ORCA AIMD Position Step 1043, t=1043.00 fs, E_Pot=-685.23470377 Hartree, Unit is Angstrom C 1.0972156178 0.3774746333 3.1502166236 C 0.0257075739 0.9525702969 3.1676629369 C -1.1178399000 1.5301523500 2.7568116023 C -2.0315363007 1.9483488297 2.0579702367 C -2.7331705943 2.3596336149 1.0214421367 C -3.0701021324 2.2921131080 -0.1688898534 C -3.1884611804 1.8210407060 -1.4447913474 C -2.9107725323 1.1164511130 -2.3911578937 C -2.1421740536 0.2541993815 -3.1056470960 C -1.2461841773 -0.5969767268 -3.3064373134 C -0.1518698601 -1.3768838183 -3.0591998648 C 0.8154594225 -2.0215288066 -2.7314534049 C 1.8433364664 -2.5031209683 -2.0363571891 C 2.5905871423 -2.6691673510 -1.0754738050 C 3.0503477795 -2.4374987214 0.1554411762 C 3.3303916579 -1.7948052126 1.1640045444 C 3.0019674699 -1.0321797246 2.2392353883 C 2.2476268647 -0.2586124993 2.8414144550 18 # ORCA AIMD Position Step 1044, t=1044.00 fs, E_Pot=-685.23575764 Hartree, Unit is Angstrom C 1.0970100734 0.3738970347 3.1514110814 C 0.0272911007 0.9482239272 3.1646355980 C -1.1138956066 1.5283226669 2.7580083905 C -2.0217314933 1.9417713068 2.0609451652 C -2.7395358021 2.3596082822 1.0157716436 C -3.0647530594 2.2960717669 -0.1629980230 C -3.1908021827 1.8212993704 -1.4391949759 C -2.9100508068 1.1238405678 -2.3931971524 C -2.1341974874 0.2655958695 -3.1046934682 C -1.2395716175 -0.5957473337 -3.3081209363 C -0.1576155319 -1.3801938753 -3.0626715852 C 0.8132347844 -2.0178504504 -2.7339261615 C 1.8461796417 -2.5017084727 -2.0410608597 C 2.5922383752 -2.6676037261 -1.0802724914 C 3.0477994886 -2.4385026273 0.1538449929 C 3.3193480715 -1.7990437480 1.1628106583 C 2.9942457645 -1.0345445990 2.2399289695 C 2.2429823496 -0.2641527344 2.8533052090 18 # ORCA AIMD Position Step 1045, t=1045.00 fs, E_Pot=-685.23612512 Hartree, Unit is Angstrom C 1.0971531997 0.3704866130 3.1528926380 C 0.0288584615 0.9438943650 3.1615660017 C -1.1101811870 1.5265226915 2.7591787724 C -2.0115004222 1.9355048007 2.0645827290 C -2.7462778745 2.3593231804 1.0090101489 C -3.0597362602 2.2997573351 -0.1573559107 C -3.1930759635 1.8220724731 -1.4327152686 C -2.9088221099 1.1309147802 -2.3956728411 C -2.1245233728 0.2750684065 -3.1039839854 C -1.2346074140 -0.5927044950 -3.3089941071 C -0.1644732116 -1.3829355654 -3.0669788436 C 0.8113074027 -2.0143790392 -2.7364735327 C 1.8497213913 -2.5006300649 -2.0447649276 C 2.5931552204 -2.6660195199 -1.0860324153 C 3.0460810340 -2.4390108600 0.1527156861 C 3.3079576471 -1.8035106670 1.1619858601 C 2.9856306858 -1.0360927423 2.2408419008 C 2.2391582704 -0.2708892688 2.8644623357 18 # ORCA AIMD Position Step 1046, t=1046.00 fs, E_Pot=-685.23576391 Hartree, Unit is Angstrom C 1.0975290052 0.3672988462 3.1547250140 C 0.0304915749 0.9395608098 3.1585377998 C -1.1064568170 1.5246318443 2.7605186506 C -2.0016296973 1.9299523558 2.0680832099 C -2.7526863833 2.3586350180 1.0027663089 C -3.0553835137 2.3030945434 -0.1529769381 C -3.1951751921 1.8231468863 -1.4257533484 C -2.9071333170 1.1378720920 -2.3982606555 C -2.1131648206 0.2825539642 -3.1035358537 C -1.2315690199 -0.5876226320 -3.3090868102 C -0.1720870167 -1.3853032272 -3.0720163124 C 0.8096988054 -2.0111328729 -2.7390660879 C 1.8537025421 -2.4997876655 -2.0477066991 C 2.5934861325 -2.6644358552 -1.0925229530 C 3.0451008316 -2.4391553992 0.1517906336 C 3.2962783605 -1.8080410261 1.1617670242 C 2.9761741262 -1.0369018741 2.2419508386 C 2.2363034986 -0.2788870060 2.8747910394 18 # ORCA AIMD Position Step 1047, t=1047.00 fs, E_Pot=-685.23516665 Hartree, Unit is Angstrom C 1.0980539588 0.3643689791 3.1569605718 C 0.0322831363 0.9351940686 3.1556297934 C -1.1024974635 1.5225393697 2.7622160478 C -1.9928292916 1.9254669219 2.0707436541 C -2.7581366095 2.3574314942 0.9985053567 C -3.0519893707 2.3060388038 -0.1507558739 C -3.1969799851 1.8242560553 -1.4188155968 C -2.9050200189 1.1449101462 -2.4006207641 C -2.1003904052 0.2882555492 -3.1032784533 C -1.2304644910 -0.5805212389 -3.3084777534 C -0.1800251939 -1.3875443839 -3.0776476544 C 0.8083159709 -2.0080578118 -2.7417177890 C 1.8577843622 -2.4990627174 -2.0502281753 C 2.5934753544 -2.6628836280 -1.0993767853 C 3.0447563119 -2.4390694858 0.1507838623 C 3.2843600744 -1.8124811794 1.1623734479 C 2.9660299708 -1.0371603027 2.2431424931 C 2.2344112944 -0.2880785714 2.8843100163 18 # ORCA AIMD Position Step 1048, t=1048.00 fs, E_Pot=-685.23489983 Hartree, Unit is Angstrom C 1.0987157796 0.3616916611 3.1596375261 C 0.0343083781 0.9307717134 3.1529146107 C -1.0981746120 1.5201838410 2.7643897371 C -1.9856234010 1.9222999339 2.0720564654 C -2.7621797175 2.3556328935 0.9972680293 C -3.0497469241 2.3085906095 -0.1512228944 C -3.1983770809 1.8251257113 -1.4124479285 C -2.9024856034 1.1521731782 -2.4024663507 C -2.0867281581 0.2926435430 -3.1030535034 C -1.2310149760 -0.5716872764 -3.3072879891 C -0.1878502140 -1.3899066140 -3.0837272466 C 0.8069941506 -2.0050584173 -2.7444689903 C 1.8615878850 -2.4983292760 -2.0527296952 C 2.5934221568 -2.6614000844 -1.1061485488 C 3.0449489954 -2.4388644440 0.1494341699 C 3.2722439621 -1.8167112805 1.1639684485 C 2.9554505063 -1.0371577358 2.2442198058 C 2.2333099862 -0.2982564762 2.8931517673 18 # ORCA AIMD Position Step 1049, t=1049.00 fs, E_Pot=-685.23504061 Hartree, Unit is Angstrom C 1.0995853340 0.3592143131 3.1627810816 C 0.0366054376 0.9262898111 3.1504559412 C -1.0935212434 1.5175808917 2.7670397673 C -1.9802708434 1.9205681843 2.0717724010 C -2.7646013167 2.3531913418 0.9994543091 C -3.0487025469 2.3107993330 -0.1543491259 C -3.1992800371 1.8255154247 -1.4071690133 C -2.8994922347 1.1597197939 -2.4036136325 C -2.0729391102 0.2964285062 -3.1026276761 C -1.2326639321 -0.5616778621 -3.3056750394 C -0.1951840039 -1.3925883977 -3.0901195703 C 0.8055480132 -2.0020311932 -2.7473693402 C 1.8647437274 -2.4974680204 -2.0556067947 C 2.5936265194 -2.6600215737 -1.1123922942 C 3.0455967189 -2.4386092865 0.1475555750 C 3.2599652698 -1.8206665053 1.1666216467 C 2.9447676632 -1.0372596337 2.2449203210 C 2.2326868350 -0.3090885265 2.9015471489 18 # ORCA AIMD Position Step 1050, t=1050.00 fs, E_Pot=-685.23516834 Hartree, Unit is Angstrom C 1.1008048352 0.3568427114 3.1664067178 C 0.0391646097 0.9217690539 3.1483055093 C -1.0887520635 1.5148336125 2.7700282770 C -1.9767365365 1.9202408226 2.0699203767 C -2.7654323563 2.3500894274 1.0047634105 C -3.0487475391 2.3127567583 -0.1595032813 C -3.1996425891 1.8252534580 -1.4034042763 C -2.8959634281 1.1675127017 -2.4040111165 C -2.0599460235 0.3004935775 -3.1017207163 C -1.2346341508 -0.5512737501 -3.3038240934 C -0.2017565330 -1.3957053422 -3.0967151758 C 0.8038194596 -1.9988948680 -2.7504597656 C 1.8669479567 -2.4963814352 -2.0591801144 C 2.5943303527 -2.6587747661 -1.1177467753 C 3.0466398718 -2.4383185760 0.1450707323 C 3.2475567594 -1.8243517216 1.1702829377 C 2.9343527556 -1.0378633342 2.2449552964 C 2.2321401165 -0.3201614119 2.9097914772 18 # ORCA AIMD Position Step 1051, t=1051.00 fs, E_Pot=-685.23495504 Hartree, Unit is Angstrom C 1.1025536422 0.3544582322 3.1705266622 C 0.0419286423 0.9172529296 3.1464986865 C -1.0842235412 1.5121141176 2.7731022818 C -1.9747215760 1.9211558062 2.0667763709 C -2.7649121653 2.3463445904 1.0123213423 C -3.0496533371 2.3145742699 -0.1656026156 C -3.1994669302 1.8242650162 -1.4014215630 C -2.8917942398 1.1754270538 -2.4037483907 C -2.0487020552 0.3057726069 -3.1000478475 C -1.2360514618 -0.5413630068 -3.3019294803 C -0.2074304487 -1.3992786388 -3.1034420626 C 0.8017158441 -1.9956114622 -2.7537610327 C 1.8680145213 -2.4950037439 -2.0636341560 C 2.5956658113 -2.6576665318 -1.1220090728 C 3.0480437044 -2.4379509349 0.1420239987 C 3.2350457459 -1.8278493998 1.1747733088 C 2.9245540454 -1.0393336790 2.2440675875 C 2.2312609678 -0.3310552110 2.9181925499 18 # ORCA AIMD Position Step 1052, t=1052.00 fs, E_Pot=-685.23464702 Hartree, Unit is Angstrom C 1.1050033218 0.3519437074 3.1751543201 C 0.0447993806 0.9128048071 3.1450524137 C -1.0803533393 1.5096247273 2.7759485012 C -1.9737421362 1.9230586732 2.0627938876 C -2.7634148901 2.3420097965 1.0209324822 C -3.0511374168 2.3163550683 -0.1713910378 C -3.1988040196 1.8225911078 -1.4012790498 C -2.8868648955 1.1832729022 -2.4030426412 C -2.0400050584 0.3130648319 -3.0973766055 C -1.2361345260 -0.5327538742 -3.3001623249 C -0.2121981122 -1.4032433696 -3.1102681074 C 0.7992317764 -1.9921986980 -2.7572661409 C 1.8679021865 -2.4933068040 -2.0689818410 C 2.5976270173 -2.6566788574 -1.1251746981 C 3.0497926086 -2.4374226724 0.1385614027 C 3.2224616555 -1.8313104201 1.1798008899 C 2.9156282163 -1.0419324016 2.2420991006 C 2.2297227153 -0.3414272583 2.9270051933 18 # ORCA AIMD Position Step 1053, t=1053.00 fs, E_Pot=-685.23478845 Hartree, Unit is Angstrom C 1.1082685314 0.3492115992 3.1803058401 C 0.0476517438 0.9085015437 3.1439649552 C -1.0775241312 1.5075530025 2.7782584579 C -1.9732335088 1.9256518360 2.0585152173 C -2.7613720404 2.3371720615 1.0293419456 C -3.0529277023 2.3181651740 -0.1757224110 C -3.1977471784 1.8203963913 -1.4027957051 C -2.8810608966 1.1908241425 -2.4022072811 C -2.0343030564 0.3228266552 -3.0935861569 C -1.2343993494 -0.5259670863 -3.2986322978 C -0.2161580428 -1.4074669619 -3.1171962123 C 0.7964578293 -1.9887330136 -2.7609369779 C 1.8667132322 -2.4912998144 -2.0750642802 C 2.6000697223 -2.6557673230 -1.1274307980 C 3.0518789603 -2.4366312644 0.1348889109 C 3.2098464788 -1.8349337480 1.1849940709 C 2.9076881242 -1.0457583083 2.2390516177 C 2.2273582363 -0.3510811105 2.9363670525 18 # ORCA AIMD Position Step 1054, t=1054.00 fs, E_Pot=-685.23553550 Hartree, Unit is Angstrom C 1.1123636380 0.3462304057 3.1859985050 C 0.0503516405 0.9044261009 3.1432175749 C -1.0760031366 1.5060346406 2.7797851547 C -1.9726497096 1.9286409848 2.0544838851 C -2.7592056968 2.3319427442 1.0364350124 C -3.0548072419 2.3200135708 -0.1777619007 C -3.1964205677 1.8179599853 -1.4055539735 C -2.8742976071 1.1978567768 -2.4016015002 C -2.0315666483 0.3350206997 -3.0887162137 C -1.2307962322 -0.5210894143 -3.2973600443 C -0.2194809975 -1.4117742054 -3.1242526200 C 0.7935708095 -1.9853432780 -2.7647065812 C 1.8646616486 -2.4890221803 -2.0815853685 C 2.6027455283 -2.6548666947 -1.1291062931 C 3.0542898647 -2.4354824390 0.1312193310 C 3.1972655389 -1.8389376233 1.1899472253 C 2.9006839308 -1.0507210846 2.2351169730 C 2.2241998072 -0.3599993436 2.9462576732 18 # ORCA AIMD Position Step 1055, t=1055.00 fs, E_Pot=-685.23645702 Hartree, Unit is Angstrom C 1.1171751050 0.3430410272 3.1922472998 C 0.0527784859 0.9006569367 3.1427792266 C -1.0758864880 1.5051227814 2.7803814065 C -1.9715485561 1.9317789974 2.0511657617 C -2.7572739303 2.3264460528 1.0413662970 C -3.0566405514 2.3218426187 -0.1770865686 C -3.1949628008 1.8156439643 -1.4089515259 C -2.8665483643 1.2041966978 -2.4015609545 C -2.0312789448 0.3490947520 -3.0829801771 C -1.2257142776 -0.5177584658 -3.2962741902 C -0.2223732773 -1.4159733592 -3.1314761809 C 0.7908062758 -1.9821924494 -2.7684872087 C 1.8620292659 -2.4865308374 -2.0881687599 C 2.6053496684 -2.6538988178 -1.1305984797 C 3.0569983384 -2.4339148609 0.1277166253 C 3.1848067433 -1.8435297269 1.1942740143 C 2.8944209271 -1.0565602913 2.2306631860 C 2.2204713177 -0.3683352869 2.9564996252 18 # ORCA AIMD Position Step 1056, t=1056.00 fs, E_Pot=-685.23691842 Hartree, Unit is Angstrom C 1.1224592417 0.3397592908 3.1990633180 C 0.0548477498 0.8972545447 3.1426128752 C -1.0770834108 1.5047799946 2.7800180179 C -1.9696535055 1.9348973096 2.0488824467 C -2.7558254276 2.3207987273 1.0436428419 C -3.0583791412 2.3235399068 -0.1736976226 C -3.1935064462 1.8138351907 -1.4123043862 C -2.8578710243 1.2097754741 -2.4023190947 C -2.0325545144 0.3641070136 -3.0767393919 C -1.2198530939 -0.5152847930 -3.2952364045 C -0.2250392766 -1.4198836567 -3.1389061026 C 0.7884149344 -1.9794506903 -2.7721877685 C 1.8591148877 -2.4838891952 -2.0944255713 C 2.6075776383 -2.6527822528 -1.1322976325 C 3.0599576430 -2.4319173437 0.1244524929 C 3.1725724106 -1.8488776275 1.1976595688 C 2.8886087365 -1.0629065888 2.2261738182 C 2.2165346637 -0.3763700449 2.9668034425 18 # ORCA AIMD Position Step 1057, t=1057.00 fs, E_Pot=-685.23660214 Hartree, Unit is Angstrom C 1.1278665685 0.3365636561 3.2064541774 C 0.0565275651 0.8942506215 3.1426834518 C -1.0793345682 1.5048857309 2.7787798874 C -1.9668879687 1.9379249371 2.0477680100 C -2.7549675746 2.3150915648 1.0431636607 C -3.0600563028 2.3249599966 -0.1679710708 C -3.1921548610 1.8128772498 -1.4149760516 C -2.8484278367 1.2146777193 -2.4039323487 C -2.0343289517 0.3789301424 -3.0704496016 C -1.2140261585 -0.5128500426 -3.2940837235 C -0.2276430749 -1.4233598695 -3.1465718248 C 0.7866103164 -1.9772634703 -2.7757343945 C 1.8561900358 -2.4811571455 -2.1000088981 C 2.6091719035 -2.6514413676 -1.1345270951 C 3.0631017503 -2.4295350980 0.1213842082 C 3.1606664214 -1.8550886917 1.1998994345 C 2.8829279356 -1.0693642950 2.2221617215 C 2.2128099626 -0.3844452041 2.9768349096 18 # ORCA AIMD Position Step 1058, t=1058.00 fs, E_Pot=-685.23564251 Hartree, Unit is Angstrom C 1.1329819188 0.3336704213 3.2144220625 C 0.0578503227 0.8916429841 3.1429642033 C -1.0822544984 1.5052592306 2.7768475248 C -1.9633701509 1.9408862773 2.0477638739 C -2.7546584834 2.3093763667 1.0402134273 C -3.0617779351 2.3259496817 -0.1605801775 C -3.1909619735 1.8130132337 -1.4164908543 C -2.8384951618 1.2191688356 -2.4062343401 C -2.0355362530 0.3924390503 -3.0646052695 C -1.2089798085 -0.5096913178 -3.2926678998 C -0.2302772523 -1.4263096469 -3.1544800091 C 0.7855155924 -1.9757223330 -2.7790940423 C 1.8534778762 -2.4783851516 -2.1046468776 C 2.6099520688 -2.6498123612 -1.1375083387 C 3.0663502386 -2.4268587029 0.1183634357 C 3.1491790439 -1.8622007345 1.2009161364 C 2.8770877756 -1.0755872774 2.2190867295 C 2.2096952559 -0.3928955502 2.9862793005 18 # ORCA AIMD Position Step 1059, t=1059.00 fs, E_Pot=-685.23451333 Hartree, Unit is Angstrom C 1.1373957373 0.3312963312 3.2229622028 C 0.0588858049 0.8894058552 3.1434422206 C -1.0853748821 1.5056795966 2.7744731392 C -1.9593909798 1.9438876266 2.0486388828 C -2.7547106009 2.3036705362 1.0354210936 C -3.0637130037 2.3263723740 -0.1524112224 C -3.1899216752 1.8143563766 -1.4165989792 C -2.8284398634 1.2236595643 -2.4088508227 C -2.0352575657 0.4036707753 -3.0596762496 C -1.2052704008 -0.5052364292 -3.2908787202 C -0.2329509671 -1.4286897393 -3.1626066188 C 0.7851400313 -1.9748528420 -2.7822835804 C 1.8511364792 -2.4756122582 -2.1081644500 C 2.6098232930 -2.6478463163 -1.1413413996 C 3.0696151729 -2.4240157004 0.1151503763 C 3.1381761145 -1.8701725437 1.2007676444 C 2.8708842309 -1.0813457472 2.2172765805 C 2.2074940344 -0.4019837890 2.9948982025 18 # ORCA AIMD Position Step 1060, t=1060.00 fs, E_Pot=-685.23381296 Hartree, Unit is Angstrom C 1.1407551333 0.3296234357 3.2320575241 C 0.0597424712 0.8874924119 3.1441171714 C -1.0882129868 1.5059190477 2.7719416365 C -1.9553367724 1.9470806988 2.0500585583 C -2.7548402565 2.2979662060 1.0296629702 C -3.0660722426 2.3261270662 -0.1444592409 C -3.1889714231 1.8168845050 -1.4152970412 C -2.8186791657 1.2286537898 -2.4112556756 C -2.0328155776 0.4119199134 -3.0560538876 C -1.2031996357 -0.4991730464 -3.2886630319 C -0.2355802839 -1.4305089854 -3.1708901413 C 0.7853481112 -1.9745987193 -2.7853791414 C 1.8492625952 -2.4728689105 -2.1104815496 C 2.6087778372 -2.6455157912 -1.1460223246 C 3.0728104317 -2.4211473489 0.1114700654 C 3.1277030312 -1.8788933508 1.1996218084 C 2.8642150446 -1.0865518462 2.2168970880 C 2.2063641241 -0.4118519354 3.0025580948 18 # ORCA AIMD Position Step 1061, t=1061.00 fs, E_Pot=-685.23405025 Hartree, Unit is Angstrom C 1.1428217184 0.3287631796 3.2416718609 C 0.0605388856 0.8858487076 3.1450004728 C -1.0903309069 1.5057721539 2.7695285305 C -1.9516123362 1.9506231005 2.0516588861 C -2.7547182822 2.2922477062 1.0239321264 C -3.0690827730 2.3251625096 -0.1377072038 C -3.1880087703 1.8204624794 -1.4127962411 C -2.8096048316 1.2346390740 -2.4128847819 C -2.0278639468 0.4168318300 -3.0539878194 C -1.2027899849 -0.4914862190 -3.2860327134 C -0.2380024914 -1.4318138380 -3.1792325447 C 0.7858741389 -1.9748281548 -2.7885082103 C 1.8478836084 -2.4701790931 -2.1116183493 C 2.6068944283 -2.6428209506 -1.1514500092 C 3.0758577941 -2.4183897969 0.1070624872 C 3.1177872841 -1.8881930515 1.1977268294 C 2.8570966347 -1.0912729780 2.2179279305 C 2.2062860358 -0.4224842228 3.0092509406 18 # ORCA AIMD Position Step 1062, t=1062.00 fs, E_Pot=-685.23527985 Hartree, Unit is Angstrom C 1.1435288553 0.3287231746 3.2517466778 C 0.0613621628 0.8844348860 3.1461086347 C -1.0913846288 1.5050829518 2.7674630624 C -1.9485643013 1.9546371713 2.0531221817 C -2.7540373335 2.2865080060 1.0191646536 C -3.0729501892 2.3234794468 -0.1329856435 C -3.1869143870 1.8248858824 -1.4094471939 C -2.8014951976 1.2419607424 -2.4132741894 C -2.0204719165 0.4184920032 -3.0535240628 C -1.2037686537 -0.4824833177 -3.2830691748 C -0.2400203295 -1.4326615002 -3.1875091954 C 0.7863841365 -1.9753694699 -2.7918197447 C 1.8469451399 -2.4675504600 -2.1117049025 C 2.6043299900 -2.6397845770 -1.1574263743 C 3.0786927533 -2.4158656533 0.1017090597 C 3.1084430299 -1.8978572653 1.1953769747 C 2.8496697939 -1.0957275740 2.2201614983 C 2.2070400259 -0.4336847280 3.0151034253 18 # ORCA AIMD Position Step 1063, t=1063.00 fs, E_Pot=-685.23695188 Hartree, Unit is Angstrom C 1.1429846392 0.3294021854 3.2622033638 C 0.0622538057 0.8832310375 3.1474582683 C -1.0911842417 1.5037754223 2.7658797911 C -1.9463978375 1.9591726932 2.0542525061 C -2.7525854441 2.2807596898 1.0160388208 C -3.0778081935 2.3211293151 -0.1307889121 C -3.1855783211 1.8299180628 -1.4056787770 C -2.7944616608 1.2507516621 -2.4121515252 C -2.0111552551 0.4174654244 -3.0544813234 C -1.2055725691 -0.4727929499 -3.2799281106 C -0.2414341657 -1.4331077989 -3.1955828310 C 0.7865243551 -1.9760331216 -2.7954650448 C 1.8463042417 -2.4649739776 -2.1109839902 C 2.6013165653 -2.6364566671 -1.1636730671 C 3.0812658569 -2.4136587585 0.0952918871 C 3.0996738717 -1.9076617200 1.1928546258 C 2.8421743866 -1.1002536683 2.2232315460 C 2.2082411108 -0.4450961602 3.0203649456 18 # ORCA AIMD Position Step 1064, t=1064.00 fs, E_Pot=-685.23806672 Hartree, Unit is Angstrom C 1.1414574850 0.3305989128 3.2729545259 C 0.0631956531 0.8822483386 3.1490625826 C -1.0897168053 1.5018652700 2.7647970549 C -1.9451309065 1.9641882101 2.0550162819 C -2.7503023598 2.2750390047 1.0148176293 C -3.0836807531 2.3182060402 -0.1311471520 C -3.1839249076 1.8353325159 -1.4019203502 C -2.7884276947 1.2609081862 -2.4094896805 C -2.0008376829 0.4147675700 -3.0564678150 C -1.2073823532 -0.4633249154 -3.2768329651 C -0.2420883497 -1.4331881652 -3.2033286462 C 0.7859950076 -1.9766518339 -2.7995648344 C 1.8457296413 -2.4624173943 -2.1098012635 C 2.5981422457 -2.6329070530 -1.1698564300 C 3.0835473219 -2.4118028519 0.0878133715 C 3.0914720731 -1.9174048313 1.1903822977 C 2.8349055087 -1.1052612111 2.2266708159 C 2.2093925120 -0.4562585342 3.0253757982 18 # ORCA AIMD Position Step 1065, t=1065.00 fs, E_Pot=-685.23794380 Hartree, Unit is Angstrom C 1.1393284011 0.3320429178 3.2839189108 C 0.0641146039 0.8815243384 3.1509301098 C -1.0871365103 1.4994569295 2.7641186879 C -1.9445938031 1.9695555418 2.0555461935 C -2.7472969917 2.2694046497 1.0153018703 C -3.0904717043 2.3148292336 -0.1336018372 C -3.1819276388 1.8409494985 -1.3985407134 C -2.7831590540 1.2721277455 -2.4054980306 C -1.9907089886 0.4117236785 -3.0589560330 C -1.2082227160 -0.4551620139 -3.2740500112 C -0.2419017178 -1.4329053406 -3.2106559830 C 0.7846088153 -1.9771132588 -2.8041873053 C 1.8449194867 -2.4598261760 -2.1085725361 C 2.5951163538 -2.6292162563 -1.1756324457 C 3.0855272737 -2.4102794930 0.0794007185 C 3.0838215491 -1.9269379362 1.1880873318 C 2.8281524426 -1.1111612494 2.2299985362 C 2.2099735619 -0.4666927776 3.0305041096 18 # ORCA AIMD Position Step 1066, t=1066.00 fs, E_Pot=-685.23690860 Hartree, Unit is Angstrom C 1.1370240206 0.3334386541 3.2950296036 C 0.0649053259 0.8811115918 3.1530666049 C -1.0837218325 1.4967210851 2.7636635949 C -1.9444720612 1.9750831510 2.0561045642 C -2.7438224401 2.2639308717 1.0169147723 C -3.0979867126 2.3111317092 -0.1373086346 C -3.1796163722 1.8466569085 -1.3958082535 C -2.7783241047 1.2839840156 -2.4005707236 C -1.9819897253 0.4097175979 -3.0613893640 C -1.2071375753 -0.4493669836 -3.2718461246 C -0.2408797449 -1.4322297733 -3.2175213168 C 0.7823195711 -1.9773766731 -2.8093392350 C 1.8435468908 -2.4571328379 -2.1077267528 C 2.5925242234 -2.6254643703 -1.1807036311 C 3.0872148721 -2.4090236967 0.0702958814 C 3.0767016573 -1.9361797956 1.1859883884 C 2.8221314281 -1.1182873913 2.2328194918 C 2.2095366436 -0.4759957155 3.0360626149 18 # ORCA AIMD Position Step 1067, t=1067.00 fs, E_Pot=-685.23613007 Hartree, Unit is Angstrom C 1.1349499433 0.3345070375 3.3062343414 C 0.0654622339 0.8810627933 3.1554800794 C -1.0798141250 1.4938642513 2.7632092115 C -1.9443847326 1.9805519697 2.0570136530 C -2.7402091657 2.2586956286 1.0188828381 C -3.1059772409 2.3072475011 -0.1412254229 C -3.1770734054 1.8524167194 -1.3938734573 C -2.7735568154 1.2959975403 -2.3952179953 C -1.9756554047 0.4098822207 -3.0632977850 C -1.2034352447 -0.4467189770 -3.2704281732 C -0.2391023838 -1.4311125680 -3.2239297151 C 0.7792347315 -1.9774822939 -2.8149615907 C 1.8413081812 -2.4542673883 -2.1076460217 C 2.5905808369 -2.6217201208 -1.1848742137 C 3.0886343049 -2.4079386807 0.0608300355 C 3.0700940750 -1.9451075059 1.1840125384 C 2.8169329941 -1.1268308469 2.2349065583 C 2.2077866285 -0.4839166053 3.0422255459 18 # ORCA AIMD Position Step 1068, t=1068.00 fs, E_Pot=-685.23651751 Hartree, Unit is Angstrom C 1.1334300306 0.3350220544 3.3174836495 C 0.0657153970 0.8814124156 3.1581829436 C -1.0757541800 1.4910951893 2.7625405683 C -1.9439666152 1.9857503508 2.0585783056 C -2.7367943346 2.2537702284 1.0204309218 C -3.1141864970 2.3033042433 -0.1443169218 C -3.1744257286 1.8582598717 -1.3927609493 C -2.7685068481 1.3076898476 -2.3900056992 C -1.9721762792 0.4127972459 -3.0643919429 C -1.1969275929 -0.4474468051 -3.2698829519 C -0.2367122055 -1.4294979290 -3.2299283357 C 0.7755983028 -1.9775445970 -2.8209368207 C 1.8379880510 -2.4511781804 -2.1085971958 C 2.5893883808 -2.6180351132 -1.1880999362 C 3.0898211210 -2.4069144281 0.0513900677 C 3.0639902271 -1.9537334038 1.1820327272 C 2.8124968940 -1.1367957572 2.2362464013 C 2.2046274344 -0.4903987199 3.0489733596 18 # ORCA AIMD Position Step 1069, t=1069.00 fs, E_Pot=-685.23784200 Hartree, Unit is Angstrom C 1.1326634033 0.3348367666 3.3287178847 C 0.0656616955 0.8821597166 3.1611948294 C -1.0718319034 1.4885971517 2.7614886116 C -1.9429442255 1.9905051020 2.0610121591 C -2.7338517207 2.2492114447 1.0209500877 C -3.1223873871 2.2994113023 -0.1457300733 C -3.1718260188 1.8642679143 -1.3923837496 C -2.7628804334 1.3186271344 -2.3854842570 C -1.9714040718 0.4183541006 -3.0646021321 C -1.1880445351 -0.4511066694 -3.2701530465 C -0.2338856258 -1.4273454004 -3.2355952823 C 0.7717599839 -1.9777364018 -2.8271009352 C 1.8335056837 -2.4478457551 -2.1106855192 C 2.5889108566 -2.6144389491 -1.1905121741 C 3.0908178878 -2.4058477017 0.0423751771 C 3.0583942627 -1.9620778931 1.1799133203 C 2.8086210673 -1.1479951647 2.2370360955 C 2.2001660418 -0.4955804659 3.0560842613 18 # ORCA AIMD Position Step 1070, t=1070.00 fs, E_Pot=-685.23903064 Hartree, Unit is Angstrom C 1.1327024549 0.3338968449 3.3398670569 C 0.0653818423 0.8832578174 3.1645468049 C -1.0682482289 1.4865066578 2.7599546130 C -1.9411953639 1.9947083130 2.0643790666 C -2.7315310898 2.2450502095 1.0201190289 C -3.1304138026 2.2956475835 -0.1449161209 C -3.1694263759 1.8705499059 -1.3925790259 C -2.7564650186 1.3284629177 -2.3821149082 C -1.9726555244 0.4258463304 -3.0640535862 C -1.1777490929 -0.4566708778 -3.2710594749 C -0.2308005174 -1.4246475349 -3.2410307375 C 0.7681288167 -1.9782656064 -2.8332672901 C 1.8279326670 -2.4442880572 -2.1138391696 C 2.5889750795 -2.6109355342 -1.1924088700 C 3.0916686309 -2.4046594497 0.0341403473 C 3.0533153833 -1.9701478224 1.1775593137 C 2.8050021557 -1.1600996580 2.2376253945 C 2.1946733481 -0.4997601626 3.0631808886 18 # ORCA AIMD Position Step 1071, t=1071.00 fs, E_Pot=-685.23916672 Hartree, Unit is Angstrom C 1.1334492406 0.3322421847 3.3508583069 C 0.0650351731 0.8846172319 3.1682812146 C -1.0650868628 1.4848933736 2.7579238315 C -1.9387550634 1.9983295305 2.0685901722 C -2.7298446447 2.2412890553 1.0179392719 C -3.1381831656 2.2920536293 -0.1416999862 C -3.1673487617 1.8772119791 -1.3931534369 C -2.7491515600 1.3369929500 -2.3801926825 C -1.9749420250 0.4342253869 -3.0630008749 C -1.1672779402 -0.4628050385 -3.2723636808 C -0.2276009124 -1.4214395727 -3.2463449525 C 0.7650906177 -1.9793328431 -2.8392678442 C 1.8214857568 -2.4405608838 -2.1178299493 C 2.5893027501 -2.6075069713 -1.1942117967 C 3.0924164411 -2.4033017924 0.0269505513 C 3.0487592113 -1.9779292852 1.1749495624 C 2.8012857507 -1.1727090284 2.2384390412 C 2.1885238412 -0.5033448612 3.0698071930 18 # ORCA AIMD Position Step 1072, t=1072.00 fs, E_Pot=-685.23813028 Hartree, Unit is Angstrom C 1.1346952535 0.3299821157 3.3616248527 C 0.0648310970 0.8861203187 3.1724495790 C -1.0623105034 1.4837601438 2.7554614333 C -1.9358120635 2.0014130168 2.0734088415 C -2.7286581706 2.2379038393 1.0147349454 C -3.1457035386 2.2886274940 -0.1362767121 C -3.1656595008 1.8843314294 -1.3939425718 C -2.7409393613 1.3441694062 -2.3798019370 C -1.9772324905 0.4423958760 -3.0617485923 C -1.1578625257 -0.4681728129 -3.2738297793 C -0.2243739704 -1.4177945737 -3.2516430701 C 0.7629520554 -1.9811029479 -2.8449807383 C 1.8144783062 -2.4367461726 -2.1223308296 C 2.5895719437 -2.6041153182 -1.1963764835 C 3.0930912199 -2.4017653027 0.0209382738 C 3.0447202719 -1.9853770142 1.1721550256 C 2.7971316356 -1.1854424152 2.2398809242 C 2.1821124862 -0.5067713571 3.0755152616 18 # ORCA AIMD Position Step 1073, t=1073.00 fs, E_Pot=-685.23652410 Hartree, Unit is Angstrom C 1.1361561576 0.3272765538 3.3721101422 C 0.0650054092 0.8876335078 3.1771100912 C -1.0597921552 1.4830577760 2.7526888493 C -1.9326619831 2.0040590198 2.0784992594 C -2.7277204852 2.2348494400 1.0110885699 C -3.1530628402 2.2853420847 -0.1291385960 C -3.1643558687 1.8919223699 -1.3948734210 C -2.7319360898 1.3501049117 -2.3808036073 C -1.9786327721 0.4494076790 -3.0605938673 C -1.1505323219 -0.4716472623 -3.2752655228 C -0.2211315408 -1.4138202366 -3.2570059692 C 0.7618784233 -1.9836692232 -2.8503594133 C 1.8072824686 -2.4329456118 -2.1269670769 C 2.5894684014 -2.6007117556 -1.1993244292 C 3.0937067994 -2.4000719238 0.0161080525 C 3.0411808646 -1.9924216675 1.1693249117 C 2.7922557852 -1.1979876012 2.2422754366 C 2.1758071604 -0.5104552034 3.0799243528 18 # ORCA AIMD Position Step 1074, t=1074.00 fs, E_Pot=-685.23525010 Hartree, Unit is Angstrom C 1.1375392257 0.3242912467 3.3822657428 C 0.0657738096 0.8890325497 3.1823134515 C -1.0573292982 1.4826939078 2.7497745030 C -1.9296475552 2.0063968508 2.0834867799 C -2.7267171748 2.2320764421 1.0077366742 C -3.1604100417 2.2821508737 -0.1209994368 C -3.1633670629 1.8999332644 -1.3959663353 C -2.7223394644 1.3550376042 -2.3828705395 C -1.9784828997 0.4545646236 -3.0597878792 C -1.1459951065 -0.4724430776 -3.2765409003 C -0.2178338363 -1.4096292233 -3.2624796987 C 0.7618690364 -1.9870369130 -2.8554427148 C 1.8002836211 -2.4292729874 -2.1313725225 C 2.5887454917 -2.5972451380 -1.2033646676 C 3.0942509265 -2.3982723691 0.0123385308 C 3.0381143398 -1.9989673420 1.1666763268 C 2.7864549836 -1.2101338366 2.2458278727 C 2.1698948261 -0.5147319003 3.0827565559 18 # ORCA AIMD Position Step 1075, t=1075.00 fs, E_Pot=-685.23509436 Hartree, Unit is Angstrom C 1.1385766621 0.3211820637 3.3920474853 C 0.0673087780 0.8902130858 3.1880958611 C -1.0547020061 1.4825647165 2.7468953973 C -1.9270906879 2.0085506070 2.0880242410 C -2.7253284866 2.2295386589 1.0054361524 C -3.1679156160 2.2790097774 -0.1126496206 C -3.1625634497 1.9082373431 -1.3973466475 C -2.7124191001 1.3592920278 -2.3855398920 C -1.9763915100 0.4574620577 -3.0595102158 C -1.1445897015 -0.4701714732 -3.2775938198 C -0.2144047242 -1.4053233518 -3.2680639920 C 0.7627364332 -1.9911057542 -2.8603587721 C 1.7938562517 -2.4258511855 -2.1352213212 C 2.5872487426 -2.5936708288 -1.2086610356 C 3.0946895598 -2.3964299290 0.0094338209 C 3.0354877877 -2.0049109010 1.1644443786 C 2.7796252164 -1.2217738436 2.2506110450 C 2.1645699770 -0.5198333911 3.0838571864 18 # ORCA AIMD Position Step 1076, t=1076.00 fs, E_Pot=-685.23633734 Hartree, Unit is Angstrom C 1.1390734613 0.3180654809 3.4014090550 C 0.0697097665 0.8911060393 3.1944656898 C -1.0517152724 1.4825780814 2.7442126899 C -1.9252306254 2.0106085890 2.0918484385 C -2.7232997271 2.2272065126 1.0048149060 C -3.1757235926 2.2758841889 -0.1048220216 C -3.1617780272 1.9166470937 -1.3992057503 C -2.7024812487 1.3632172905 -2.3882933058 C -1.9722578045 0.4580111422 -3.0598472543 C -1.1462677351 -0.4648625224 -3.2784304657 C -0.2107693089 -1.4009737298 -3.2737130500 C 0.7641322204 -1.9956771681 -2.8653061474 C 1.7883311392 -2.4228029939 -2.1382608985 C 2.5849394643 -2.5899597716 -1.2152039742 C 3.0949693837 -2.3946094179 0.0071654893 C 3.0332692358 -2.0101541457 1.1628425296 C 2.7717700055 -1.2328960680 2.2565599835 C 2.1599142615 -0.5258603513 3.0832067983 18 # ORCA AIMD Position Step 1077, t=1077.00 fs, E_Pot=-685.23852806 Hartree, Unit is Angstrom C 1.1389406006 0.3149985356 3.4103020871 C 0.0729821737 0.8916890751 3.2013962280 C -1.0482390693 1.4826741795 2.7418463586 C -1.9241740397 2.0126001034 2.0948270030 C -2.7205050233 2.2250725173 1.0062269950 C -3.1839027936 2.2727527297 -0.0980534377 C -3.1608315107 1.9249417214 -1.4017477844 C -2.6928236422 1.3671278692 -2.3906441292 C -1.9662937909 0.4564668120 -3.0607720713 C -1.1505930822 -0.4569677106 -3.2791283076 C -0.2068845248 -1.3966071875 -3.2793443159 C 0.7656041418 -2.0004809043 -2.8705227489 C 1.7839564784 -2.4202404357 -2.1403465487 C 2.5819057865 -2.5861033956 -1.2228033227 C 3.0950220157 -2.3928638770 0.0053187993 C 3.0314249890 -2.0146222460 1.1620197353 C 2.7630040816 -1.2435823420 2.2634744089 C 2.1558876197 -0.5327636413 3.0809309823 18 # ORCA AIMD Position Step 1078, t=1078.00 fs, E_Pot=-685.24051815 Hartree, Unit is Angstrom C 1.1382135883 0.3119646792 3.4186847652 C 0.0770277985 0.8919939858 3.2088267382 C -1.0442283209 1.4828384836 2.7398589369 C -1.9238687660 2.0144858399 2.0969831777 C -2.7169912177 2.2231529469 1.0096568209 C -3.1924159023 2.2696020921 -0.0925882957 C -3.1595593227 1.9329078636 -1.4051321665 C -2.6836875717 1.3712561807 -2.3922124241 C -1.9590338873 0.4534477259 -3.0621325166 C -1.1567659119 -0.4473345566 -3.2798395780 C -0.2027574131 -1.3922022959 -3.2848602366 C 0.7666812160 -2.0052227848 -2.8762455855 C 1.7808460453 -2.4182428223 -2.1414788158 C 2.5783613326 -2.5821148479 -1.2311003622 C 3.0947721236 -2.3912237070 0.0037286472 C 3.0299222617 -2.0182806679 1.1620298199 C 2.7535442482 -1.2540108436 2.2710320482 C 2.1523214077 -0.5403442438 3.0773013988 18 # ORCA AIMD Position Step 1079, t=1079.00 fs, E_Pot=-685.24103119 Hartree, Unit is Angstrom C 1.1370472911 0.3088723606 3.4265302808 C 0.0816516616 0.8921078636 3.2166717870 C -1.0397177603 1.4831007606 2.7382561130 C -1.9241115401 2.0161639699 2.0984893756 C -2.7129826202 2.2214835845 1.0147152491 C -3.2011166571 2.2664199410 -0.0883650373 C -3.1578354445 1.9403819545 -1.4094221648 C -2.6752222595 1.3757271697 -2.3927735156 C -1.9513004632 0.4499053152 -3.0636628144 C -1.1636951697 -0.4371277958 -3.2807879859 C -0.1984510062 -1.3876909653 -3.2901719007 C 0.7669657386 -2.0096403070 -2.8826672645 C 1.7789388363 -2.4168407856 -2.1418272117 C 2.5746317884 -2.5780260385 -1.2396004508 C 3.0941440178 -2.3896916395 0.0023002518 C 3.0287291725 -2.0211431407 1.1628219385 C 2.7436860595 -1.2644529882 2.2788171090 C 2.1489306000 -0.5482753723 3.0727168329 18 # ORCA AIMD Position Step 1080, t=1080.00 fs, E_Pot=-685.23953563 Hartree, Unit is Angstrom C 1.1356855260 0.3055716902 3.4338304509 C 0.0865842442 0.8921641409 3.2248314645 C -1.0347950380 1.4835217034 2.7369998468 C -1.9245877302 2.0174895359 2.0996330602 C -2.7088406997 2.2201115501 1.0207283914 C -3.2097756655 2.2631924572 -0.0850892692 C -3.1555909406 1.9472813098 -1.4145455379 C -2.6674761289 1.3805567958 -2.3922744361 C -1.9441009897 0.4470110408 -3.0650210366 C -1.1701345161 -0.4276839629 -3.2822481040 C -0.1940801047 -1.3829720051 -3.2952210551 C 0.7662058683 -2.0135469323 -2.8899028541 C 1.7779909814 -2.4160082606 -2.1417271548 C 2.5711252364 -2.5738825996 -1.2477195564 C 3.0930683771 -2.3882442751 0.0010145688 C 3.0278158467 -2.0232702289 1.1642503234 C 2.7337666586 -1.2752482780 2.2863685729 C 2.1453513593 -0.5561489290 3.0676571915 18 # ORCA AIMD Position Step 1081, t=1081.00 fs, E_Pot=-685.23689043 Hartree, Unit is Angstrom C 1.1344124601 0.3018834621 3.4405939690 C 0.0915178728 0.8923236066 3.2332026864 C -1.0295661385 1.4841739347 2.7360353666 C -1.9249323933 2.0183004230 2.1007567557 C -2.7050001695 2.2190878697 1.0268835626 C -3.2181224128 2.2599004714 -0.0823555412 C -3.1528230309 1.9536177307 -1.4202828286 C -2.6604057201 1.3856712402 -2.3908143546 C -1.9384436363 0.4459535533 -3.0658541231 C -1.1748853492 -0.4202941022 -3.2845067166 C -0.1897989190 -1.3779229693 -3.2999889787 C 0.7643335896 -2.0168584838 -2.8979713551 C 1.7776086521 -2.4156721072 -2.1416390860 C 2.5682842301 -2.5697352426 -1.2548524756 C 3.0914857193 -2.3868395841 -0.0000863266 C 3.0271571854 -2.0247599730 1.1661035183 C 2.7241185750 -1.2867537445 2.2932429652 C 2.1411989260 -0.5635420800 3.0626173368 18 # ORCA AIMD Position Step 1082, t=1082.00 fs, E_Pot=-685.23492551 Hartree, Unit is Angstrom C 1.1334934204 0.2976355999 3.4468391593 C 0.0961497362 0.8927518511 3.2416914034 C -1.0241229171 1.4851230844 2.7353157774 C -1.9247943702 2.0184459178 2.1021901369 C -2.7018908159 2.2184579908 1.0323836308 C -3.2258879344 2.2565217715 -0.0797716559 C -3.1495987312 1.9594937825 -1.4262730799 C -2.6539041104 1.3909369432 -2.3886064738 C -1.9350900554 0.4476530164 -3.0658888749 C -1.1770526958 -0.4159225645 -3.2877968393 C -0.1857824023 -1.3724175316 -3.3044985881 C 0.7614642662 -2.0195954329 -2.9067962739 C 1.7773281476 -2.4157330873 -2.1420664097 C 2.5665174107 -2.5656263298 -1.2604530140 C 3.0893466413 -2.3854248617 -0.0009211564 C 3.0267322406 -2.0257330770 1.1681380946 C 2.7150176905 -1.2992770414 2.2990851382 C 2.1361440873 -0.5701012604 3.0580272613 18 # ORCA AIMD Position Step 1083, t=1083.00 fs, E_Pot=-685.23497458 Hartree, Unit is Angstrom C 1.1331192383 0.2927068624 3.4525809078 C 0.1002249322 0.8935906614 3.2502119430 C -1.0185247206 1.4864103437 2.7348202393 C -1.9239016809 2.0178144774 2.1041851484 C -2.6998684203 2.2182492830 1.0365750178 C -3.2328334874 2.2530391454 -0.0770535319 C -3.1460510171 1.9650804388 -1.4320339000 C -2.6478377961 1.3961932873 -2.3859352962 C -1.9343229607 0.4524774116 -3.0650157116 C -1.1762761053 -0.4149408023 -3.2922210697 C -0.1822064297 -1.3663564446 -3.3088059631 C 0.7578596409 -2.0218635827 -2.9162226488 C 1.7767208297 -2.4160863798 -2.1434524247 C 2.5661225839 -2.5615869629 -1.2641160946 C 3.0866234236 -2.3839498076 -0.0013882353 C 3.0265264402 -2.0263200800 1.1701052695 C 2.7066415630 -1.3129926047 2.3036891022 C 2.1299829505 -0.5756084871 3.0541827551 18 # ORCA AIMD Position Step 1084, t=1084.00 fs, E_Pot=-685.23681917 Hartree, Unit is Angstrom C 1.1333574586 0.2870680525 3.4578202641 C 0.1035735590 0.8949296481 3.2586839374 C -1.0127932976 1.4880418307 2.7345659081 C -1.9221110549 2.0163529997 2.1068581147 C -2.6991598897 2.2184651137 1.0390404723 C -3.2387671269 2.2494465376 -0.0740800093 C -3.1423660605 1.9705839888 -1.4370071547 C -2.6420889257 1.4012823371 -2.3831040314 C -1.9358332863 0.4600987175 -3.0633432890 C -1.1728435936 -0.4170013622 -3.2977051334 C -0.1792180195 -1.3596975503 -3.3129814952 C 0.7538815233 -2.0238243273 -2.9260300227 C 1.7754981432 -2.4166483287 -2.1460695298 C 2.5672102817 -2.5576295307 -1.2656665187 C 3.0833145199 -2.3823778531 -0.0013957272 C 3.0265307651 -2.0266487803 1.1717822932 C 2.6990443630 -1.3278661692 2.3070402972 C 2.1226988771 -0.5800367592 3.0511978933 18 # ORCA AIMD Position Step 1085, t=1085.00 fs, E_Pot=-685.23893637 Hartree, Unit is Angstrom C 1.1341248725 0.2808015446 3.4625488445 C 0.1061416342 0.8967867344 3.2670415953 C -1.0069092001 1.4899862385 2.7346083052 C -1.9194396186 2.0140806517 2.1101585810 C -2.6998217694 2.2190784008 1.0396626216 C -3.2435664985 2.2457497952 -0.0709068847 C -3.1387530513 1.9762111317 -1.4406371121 C -2.6365806854 1.4060864313 -2.3803778857 C -1.9388048695 0.4695828537 -3.0611827096 C -1.1676053721 -0.4211308170 -3.3040125545 C -0.1768974199 -1.3524758764 -3.3170979343 C 0.7499289009 -2.0256627968 -2.9359678667 C 1.7735855642 -2.4173685685 -2.1499456224 C 2.5696528865 -2.5537413963 -1.2652181364 C 3.0794467326 -2.3806925163 -0.0008911239 C 3.0267376958 -2.0268362230 1.1730047770 C 2.6921434333 -1.3436410139 2.3093266021 C 2.1144779136 -0.5835774215 3.0489880687 18 # ORCA AIMD Position Step 1086, t=1086.00 fs, E_Pot=-685.23985095 Hartree, Unit is Angstrom C 1.1351944645 0.2740901377 3.4667607880 C 0.1080003151 0.8991060437 3.2752497373 C -1.0008113251 1.4921839077 2.7350320333 C -1.9160569298 2.0110835538 2.1138773223 C -2.7017327101 2.2200317382 1.0386352892 C -3.2471966050 2.2419640098 -0.0677460451 C -3.1354015415 1.9821351151 -1.4424640193 C -2.6312892916 1.4105617621 -2.3779283281 C -1.9421654415 0.4796832745 -3.0589631137 C -1.1617146872 -0.4260167692 -3.3108207157 C -0.1752274024 -1.3448045399 -3.3212210047 C 0.7463686372 -2.0275534004 -2.9458054138 C 1.7711268300 -2.4182331315 -2.1548658316 C 2.5730994951 -2.5498845387 -1.2631635481 C 3.0750698806 -2.3789004658 0.0001197381 C 3.0271399959 -2.0269746074 1.1736954623 C 2.6857350007 -1.3599021101 2.3108972314 C 2.1056630161 -0.5866139311 3.0473025643 18 # ORCA AIMD Position Step 1087, t=1087.00 fs, E_Pot=-685.23902864 Hartree, Unit is Angstrom C 1.1362352837 0.2671848332 3.4704604922 C 0.1093239220 0.9017730483 3.2833087030 C -0.9944110161 1.4945624061 2.7359336631 C -1.9122441949 2.0074945026 2.1176913037 C -2.7046182370 2.2212467987 1.0364133086 C -3.2497132186 2.2381078365 -0.0649192653 C -3.1324394369 1.9884643316 -1.4421997171 C -2.6262504013 1.4147485581 -2.3757990222 C -1.9448608190 0.4891681342 -3.0571276956 C -1.1563413186 -0.4303306928 -3.3178054525 C -0.1740845273 -1.3368662491 -3.3254013436 C 0.7434797101 -2.0296308302 -2.9553670058 C 1.7684259967 -2.4192465278 -2.1604417324 C 2.5770483893 -2.5460098001 -1.2600866079 C 3.0702500544 -2.3770280366 0.0015697501 C 3.0277290814 -2.0271245921 1.1738741703 C 2.6795459418 -1.3761704109 2.3121786422 C 2.0966755631 -0.5896469796 3.0457956750 18 # ORCA AIMD Position Step 1088, t=1088.00 fs, E_Pot=-685.23714852 Hartree, Unit is Angstrom C 1.1368753988 0.2603605667 3.4736639782 C 0.1103485297 0.9046384055 3.2912451713 C -0.9876265184 1.4970578301 2.7374050266 C -1.9083312239 2.0034648354 2.1212245011 C -2.7081148104 2.2226305226 1.0336221346 C -3.2512279007 2.2342095667 -0.0627952665 C -3.1299149402 1.9952130246 -1.4397688399 C -2.6215475011 1.4187623766 -2.3739048100 C -1.9460448095 0.4970433229 -3.0560550415 C -1.1524726308 -0.4329543794 -3.3247006482 C -0.1732564945 -1.3288864990 -3.3296629489 C 0.7414385150 -2.0319654870 -2.9645376328 C 1.7658733771 -2.4204355324 -2.1661998903 C 2.5809376782 -2.5420571103 -1.2566607392 C 3.0650491772 -2.3751185129 0.0033210778 C 3.0284859306 -2.0273156309 1.1736628196 C 2.6732928726 -1.3919887208 2.3135901504 C 2.0879422895 -0.5932012130 3.0441088603 18 # ORCA AIMD Position Step 1089, t=1089.00 fs, E_Pot=-685.23537900 Hartree, Unit is Angstrom C 1.1367646874 0.2538743111 3.4763939730 C 0.1113293570 0.9075437969 3.2991017340 C -0.9804164808 1.4996332611 2.7395052689 C -1.9046305656 1.9991346117 2.1241169746 C -2.7118239167 2.2240890185 1.0309450789 C -3.2518897568 2.2303052397 -0.0617114445 C -3.1277857511 2.0022972953 -1.4353176124 C -2.6172971714 1.4227568339 -2.3720610816 C -1.9451795593 0.5026795660 -3.0559956374 C -1.1507885875 -0.4331123719 -3.3313256764 C -0.1724810087 -1.3211131614 -3.3340033314 C 0.7403009699 -2.0345557204 -2.9732662583 C 1.7638542233 -2.4218204488 -2.1716775894 C 2.5842343951 -2.5379802960 -1.2535369996 C 3.0595278851 -2.3732267677 0.0051971620 C 3.0293928528 -2.0275457611 1.1732540728 C 2.6667382761 -1.4069840442 2.3154703690 C 2.0798172695 -0.5977385223 3.0419419508 18 # ORCA AIMD Position Step 1090, t=1090.00 fs, E_Pot=-685.23472864 Hartree, Unit is Angstrom C 1.1356332556 0.2479258041 3.4786721704 C 0.1125011008 0.9103435811 3.3069209839 C -0.9728197629 1.5022944017 2.7422410513 C -1.9013777290 1.9946096630 2.1260785633 C -2.7153770324 2.2255339226 1.0290109038 C -3.2518445579 2.2264440853 -0.0618882332 C -3.1259320008 2.0095377189 -1.4291993780 C -2.6136226762 1.4268831592 -2.3700317649 C -1.9420660744 0.5058478612 -3.0570425010 C -1.1516128552 -0.4304235503 -3.3375911760 C -0.1714934064 -1.3137840476 -3.3383923946 C 0.7400181939 -2.0373261718 -2.9815488807 C 1.7626971416 -2.4234114812 -2.1764800765 C 2.5864877896 -2.5337500362 -1.2512768965 C 3.0537426340 -2.3714093048 0.0070075450 C 3.0304273482 -2.0277949168 1.1728766421 C 2.6597245619 -1.4208966186 2.3180374018 C 2.0725411589 -0.6035911123 3.0391017899 18 # ORCA AIMD Position Step 1091, t=1091.00 fs, E_Pot=-685.23543243 Hartree, Unit is Angstrom C 1.1333387285 0.2426286698 3.4805124648 C 0.1140440900 0.9129220315 3.3147300611 C -0.9649850930 1.5050960597 2.7455480891 C -1.8986926756 1.9899507091 2.1269281634 C -2.7184857561 2.2268850564 1.0282956151 C -3.2512012448 2.2226932717 -0.0633469636 C -3.1241790591 2.0166773231 -1.4219434231 C -2.6106261229 1.4312498629 -2.3675861861 C -1.9368441906 0.5067165416 -3.0591208684 C -1.1548944949 -0.4249183295 -3.3434928416 C -0.1700714023 -1.3071004605 -3.3427742371 C 0.7404578166 -2.0401330466 -2.9894074782 C 1.7626347141 -2.4252060131 -2.1803178830 C 2.5873636503 -2.5293616658 -1.2503088511 C 3.0477495577 -2.3697166782 0.0085801424 C 3.0315628805 -2.0280396907 1.1727523632 C 2.6521965221 -1.4335863694 2.3213706933 C 2.0662175018 -0.6109121459 3.0355328190 18 # ORCA AIMD Position Step 1092, t=1092.00 fs, E_Pot=-685.23682557 Hartree, Unit is Angstrom C 1.1298954623 0.2379906996 3.4819171877 C 0.1160631014 0.9152075502 3.3225304576 C -0.9571717447 1.5081394501 2.7492907729 C -1.8965644425 1.9851672137 2.1266145494 C -2.7209757688 2.2280751403 1.0290499006 C -3.2500138015 2.2191386448 -0.0658526936 C -3.1223260515 2.0234155980 -1.4142071774 C -2.6083643917 1.4358935711 -2.3645474861 C -1.9299804636 0.5058382106 -3.0619870143 C -1.1602076809 -0.4170409615 -3.3491078526 C -0.1680678964 -1.3012078432 -3.3470772539 C 0.7414328254 -2.0427883430 -2.9968753044 C 1.7637781171 -2.4271814322 -2.1830421545 C 2.5866681858 -2.5248319183 -1.2508881695 C 3.0416045815 -2.3681838006 0.0097923006 C 3.0327686459 -2.0282719336 1.1730472609 C 2.6442112316 -1.4450370137 2.3254098285 C 2.0607944779 -0.6196489465 3.0313313983 18 # ORCA AIMD Position Step 1093, t=1093.00 fs, E_Pot=-685.23774076 Hartree, Unit is Angstrom C 1.1254762124 0.2339054457 3.4828804293 C 0.1185723746 0.9171853964 3.3303034120 C -0.9497175432 1.5115589466 2.7532782170 C -1.8948589073 1.9802229623 2.1252131098 C -2.7228008278 2.2290505024 1.0312762851 C -3.2482760692 2.2158788738 -0.0689136768 C -3.1201751232 2.0294545871 -1.4067032839 C -2.6068300830 1.4407733365 -2.3608256792 C -1.9222285766 0.5041068748 -3.0652538767 C -1.1667919818 -0.4076075116 -3.3546012040 C -0.1654219498 -1.2961815556 -3.3512283452 C 0.7427398716 -2.0450870916 -3.0039831178 C 1.7660874183 -2.4292980796 -2.1846707931 C 2.5843695723 -2.5201958196 -1.2530715473 C 3.0353579184 -2.3668213197 0.0105949887 C 3.0340136336 -2.0285085732 1.1738349790 C 2.6359242094 -1.4553629343 2.3299692329 C 2.0560663238 -0.6295529037 3.0267370295 18 # ORCA AIMD Position Step 1094, t=1094.00 fs, E_Pot=-685.23726955 Hartree, Unit is Angstrom C 1.1203795513 0.2301666140 3.4833911372 C 0.1214814234 0.9189103596 3.3380124135 C -0.9429717368 1.5154910053 2.7573034652 C -1.8933506232 1.9750510145 2.1228989064 C -2.7240295108 2.2297736648 1.0347614558 C -3.2459301207 2.2130117719 -0.0718609692 C -3.1175653550 2.0345486983 -1.4000891689 C -2.6059525406 1.4457874675 -2.3564297077 C -1.9145324602 0.5026541683 -3.0684404864 C -1.1736411576 -0.3977121348 -3.3602174558 C -0.1621634205 -1.2920197453 -3.3551699822 C 0.7442005657 -2.0468433108 -3.0107558404 C 1.7693695145 -2.4314985157 -2.1854035163 C 2.5805996516 -2.5154954973 -1.2566995353 C 3.0290448625 -2.3656151237 0.0110047659 C 3.0352667741 -2.0287940618 1.1750926686 C 2.6275696654 -1.4648088723 2.3347606999 C 2.0516978127 -0.6402198596 3.0221046799 18 # ORCA AIMD Position Step 1095, t=1095.00 fs, E_Pot=-685.23546852 Hartree, Unit is Angstrom C 1.1149842418 0.2264952822 3.4834398100 C 0.1246128210 0.9204997021 3.3456091430 C -0.9372438592 1.5200557641 2.7611785115 C -1.8917750708 1.9695722291 2.1199017036 C -2.7248030027 2.2302200699 1.0391601109 C -3.2428917374 2.2106255682 -0.0739623874 C -3.1143934779 2.0385413138 -1.3948823210 C -2.6056023209 1.4507810883 -2.3514733844 C -1.9078823680 0.5026829751 -3.0710439923 C -1.1796772279 -0.3885392260 -3.3662456068 C -0.1583844997 -1.2886594425 -3.3588698401 C 0.7457003945 -2.0479201254 -3.0171979460 C 1.7732735560 -2.4337094125 -2.1856231345 C 2.5756464317 -2.5107757130 -1.2614066473 C 3.0226835022 -2.3645291056 0.0110943909 C 3.0364975517 -2.0291986832 1.1767054142 C 2.6194240240 -1.4737126907 2.3394419647 C 2.0472727479 -0.6511570654 3.0178534331 18 # ORCA AIMD Position Step 1096, t=1096.00 fs, E_Pot=-685.23343586 Hartree, Unit is Angstrom C 1.1096859664 0.2225860814 3.4830201888 C 0.1277244694 0.9221191529 3.3530349835 C -0.9327531914 1.5253317986 2.7647665868 C -1.8898784343 1.9637166968 2.1164624053 C -2.7252885743 2.2303752820 1.0440881867 C -3.2390747104 2.2087903812 -0.0745622556 C -3.1106331384 2.0413863657 -1.3913767854 C -2.6056048935 1.4555634369 -2.3461681195 C -1.9031269974 0.5052358864 -3.0726279210 C -1.1839486497 -0.3811325206 -3.3729571004 C -0.1542235339 -1.2859907834 -3.3623258565 C 0.7472074610 -2.0482450494 -3.0232859183 C 1.7773169986 -2.4358450461 -2.1858687858 C 2.5699270643 -2.5060816462 -1.2666518535 C 3.0162760035 -2.3635143995 0.0109613979 C 3.0376754615 -2.0298092268 1.1784976478 C 2.6117684154 -1.4824503662 2.3436660522 C 2.0423586822 -0.6618623512 3.0144088555 18 # ORCA AIMD Position Step 1097, t=1097.00 fs, E_Pot=-685.23252222 Hartree, Unit is Angstrom C 1.1048353068 0.2181603637 3.4821318464 C 0.1305475508 0.9239541173 3.3602199340 C -0.9296018813 1.5313382907 2.7680020598 C -1.8874619363 1.9574443894 2.1127962721 C -2.7256356676 2.2302317809 1.0492040098 C -3.2344144658 2.2075533294 -0.0731990275 C -3.1063470616 2.0431542832 -1.3895906012 C -2.6057556069 1.4599170768 -2.3408143851 C -1.9007735524 0.5109455661 -3.0729150484 C -1.1858418753 -0.3761486789 -3.3805205083 C -0.1498483438 -1.2838768035 -3.3655636309 C 0.7487723646 -2.0478144987 -3.0289688068 C 1.7809415525 -2.4378135065 -2.1867752523 C 2.5639370268 -2.5014562338 -1.2717803023 C 3.0098156416 -2.3625194907 0.0107005176 C 3.0387697206 -2.0307185916 1.1802658867 C 2.6048480287 -1.4913593669 2.3471370913 C 2.0365806417 -0.6719033938 3.0121389352 18 # ORCA AIMD Position Step 1098, t=1098.00 fs, E_Pot=-685.23328174 Hartree, Unit is Angstrom C 1.1006809369 0.2130232991 3.4807838042 C 0.1328335942 0.9261711156 3.3670797287 C -0.9277647955 1.5380197900 2.7708958047 C -1.8844172064 1.9507678347 2.1090704636 C -2.7259445435 2.2297851443 1.0542647561 C -3.2288900744 2.2069369901 -0.0696888680 C -3.1016901658 2.0440228238 -1.3892533073 C -2.6058374998 1.4636101196 -2.3357847311 C -1.9008435402 0.5198392501 -3.0718651719 C -1.1852296987 -0.3736810658 -3.3889209128 C -0.1454452805 -1.2821694699 -3.3686280331 C 0.7505078645 -2.0466854081 -3.0341721354 C 1.7835920133 -2.4395266043 -2.1889748928 C 2.5581821665 -2.4969429172 -1.2761174580 C 3.0033017257 -2.3615010110 0.0103847042 C 3.0397493775 -2.0320123860 1.1818098238 C 2.5988334070 -1.5006538737 2.3496646809 C 2.0296977548 -0.6809874356 3.0112913767 18 # ORCA AIMD Position Step 1099, t=1099.00 fs, E_Pot=-685.23509913 Hartree, Unit is Angstrom C 1.0973180062 0.2071139145 3.4789996412 C 0.1344074852 0.9288767919 3.3735217397 C -0.9270891096 1.5452431122 2.7735363501 C -1.8807461511 1.9437607774 2.1053889632 C -2.7262464683 2.2290343584 1.0591624884 C -3.2225434773 2.2069369661 -0.0641655938 C -3.0968952671 2.0442558204 -1.3898432012 C -2.6056448889 1.4664220255 -2.3314832556 C -1.9028557124 0.5313021290 -3.0697013172 C -1.1824872829 -0.3732370136 -3.3979345704 C -0.1412064891 -1.2807224179 -3.3715748598 C 0.7525553083 -2.0449610457 -3.0388128261 C 1.7848281390 -2.4409124219 -2.1929637686 C 2.5530827112 -2.4925839199 -1.2791005787 C 2.9967488173 -2.3604304186 0.0100546114 C 3.0405848092 -2.0337577146 1.1829614766 C 2.5937837016 -1.5103607834 2.3512091429 C 2.0216613301 -0.6890228101 3.0119393128 18 # ORCA AIMD Position Step 1100, t=1100.00 fs, E_Pot=-685.23674891 Hartree, Unit is Angstrom C 1.0946565247 0.2005249353 3.4768198118 C 0.1352009999 0.9320965217 3.3794596725 C -0.9273006591 1.5528117238 2.7760869077 C -1.8765633436 1.9365500632 2.1017801827 C -2.7264968309 2.2279785395 1.0639483702 C -3.2154776542 2.2075241445 -0.0570647152 C -3.0922335737 2.0441634430 -1.3906726333 C -2.6050169451 1.4681883457 -2.3282763693 C -1.9059585920 0.5442421938 -3.0668639357 C -1.1783459591 -0.3739043649 -3.4071839646 C -0.1373161577 -1.2793938446 -3.3744662634 C 0.7550474972 -2.0427653615 -3.0428280608 C 1.7844389246 -2.4419306076 -2.1989735756 C 2.5488705569 -2.4884106884 -1.2804140429 C 2.9901812382 -2.3592974135 0.0097105719 C 3.0412489965 -2.0359929308 1.1836160536 C 2.5896272013 -1.5203190266 2.3518924823 C 2.0126274778 -0.6961519181 3.0139615884 18 # ORCA AIMD Position Step 1101, t=1101.00 fs, E_Pot=-685.23727291 Hartree, Unit is Angstrom C 1.0924297560 0.1934890526 3.4742998326 C 0.1352646252 0.9357695853 3.3848287075 C -0.9280383911 1.5604975364 2.7787676645 C -1.8720711759 1.9292931993 2.0982034002 C -2.7265863422 2.2266169437 1.0688207121 C -3.2078430632 2.2086501299 -0.0490383329 C -3.0879556437 2.0440440366 -1.3910293591 C -2.6038723467 1.4688424158 -2.3264126089 C -1.9091490360 0.5573744892 -3.0639100142 C -1.1736668595 -0.3746180529 -3.4162385662 C -0.1339316610 -1.2780537422 -3.3773656393 C 0.7580721659 -2.0402113037 -3.0462013074 C 1.7825074454 -2.4425799941 -2.2068999242 C 2.5455254320 -2.4844374180 -1.2800743158 C 2.9836245700 -2.3581096436 0.0093151402 C 3.0417190987 -2.0387254113 1.1837496278 C 2.5861757245 -1.5302283228 2.3519671720 C 2.0029175758 -0.7027265958 3.0170729560 18 # ORCA AIMD Position Step 1102, t=1102.00 fs, E_Pot=-685.23647832 Hartree, Unit is Angstrom C 1.0902499102 0.1863336360 3.4715053398 C 0.1347390157 0.9397700985 3.3895861815 C -0.9289028832 1.5680695630 2.7818284680 C -1.8675158640 1.9221527184 2.0945728936 C -2.7263665953 2.2249483825 1.0740808964 C -3.1998148388 2.2102596293 -0.0408429544 C -3.0842385397 2.0441201058 -1.3903211579 C -2.6022359451 1.4684485634 -2.3259553114 C -1.9114745631 0.5694823668 -3.0614082881 C -1.1692296165 -0.3744112805 -3.4247064975 C -0.1311780598 -1.2765887491 -3.3803301346 C 0.7616438734 -2.0373716879 -3.0489751315 C 1.7793968381 -2.4428957566 -2.2163176323 C 2.5427882428 -2.4806633565 -1.2784167850 C 2.9770998394 -2.3568893614 0.0087956305 C 3.0419723528 -2.0419328306 1.1834286378 C 2.5831739472 -1.5397248723 2.3517469457 C 1.9929456537 -0.7092307591 3.0208917553 18 # ORCA AIMD Position Step 1103, t=1103.00 fs, E_Pot=-685.23493293 Hartree, Unit is Angstrom C 1.0876660738 0.1794338407 3.4685083608 C 0.1338291649 0.9439268181 3.3937134797 C -0.9295154466 1.5753242782 2.7855111593 C -1.8631361166 1.9152734192 2.0908030244 C -2.7256932322 2.2229740362 1.0800358470 C -3.1915656025 2.2122973530 -0.0332038578 C -3.0811549190 2.0445063870 -1.3881686987 C -2.6002367071 1.4671929402 -2.3267715154 C -1.9121507821 0.5795693341 -3.0598648215 C -1.1656211669 -0.3725497448 -3.4322776946 C -0.1291450738 -1.2749038171 -3.3834066682 C 0.7656878768 -2.0342597722 -3.0512512632 C 1.7756625044 -2.4429433127 -2.2265815236 C 2.5402409621 -2.4770795253 -1.2760061669 C 2.9706252367 -2.3556682521 0.0080720944 C 3.0419868341 -2.0455709838 1.1827837814 C 2.5803566996 -1.5484627500 2.3515396025 C 1.9831445699 -0.7161799163 3.0250195050 18 # ORCA AIMD Position Step 1104, t=1104.00 fs, E_Pot=-685.23357540 Hartree, Unit is Angstrom C 1.0842638364 0.1731360418 3.4653766963 C 0.1327427521 0.9480665032 3.3972030859 C -0.9295712234 1.5821019762 2.7900124028 C -1.8591010179 1.9087616864 2.0868559818 C -2.7244670932 2.2207001442 1.0869209012 C -3.1832377471 2.2147173831 -0.0267175123 C -3.0786587517 2.0451785501 -1.3844671083 C -2.5980956786 1.4653742556 -2.3285302282 C -1.9106491879 0.5869614298 -3.0596617338 C -1.1631599458 -0.3686168249 -3.4387565120 C -0.1278891807 -1.2729273685 -3.3866247206 C 0.7700336857 -2.0308198999 -3.0531867999 C 1.7719519926 -2.4428049968 -2.2369388856 C 2.5374057844 -2.4736765815 -1.2735054091 C 2.9642129594 -2.3544822577 0.0070561633 C 3.0417347957 -2.0495780077 1.1820032574 C 2.5774987143 -1.5561670411 2.3515838377 C 1.9738884493 -0.7240283304 3.0291055747 18 # ORCA AIMD Position Step 1105, t=1105.00 fs, E_Pot=-685.23320077 Hartree, Unit is Angstrom C 1.0797293369 0.1677081872 3.4621666633 C 0.1316650624 0.9520313159 3.4000558271 C -0.9288852389 1.5882992945 2.7954465725 C -1.8554667149 1.9026754615 2.0827860513 C -2.7226751452 2.2181441199 1.0948040989 C -3.1749224026 2.2174849347 -0.0217560369 C -3.0766067136 2.0459935171 -1.3793672286 C -2.5960758429 1.4633415134 -2.3307806800 C -1.9067201315 0.5913288953 -3.0610204623 C -1.1619037698 -0.3625086016 -3.4440548797 C -0.1274348664 -1.2706125186 -3.3899946380 C 0.7744281809 -2.0269359567 -3.0549763671 C 1.7688971212 -2.4425692319 -2.2466532366 C 2.5338399166 -2.4704507656 -1.2715548896 C 2.9578757284 -2.3533650132 0.0056799079 C 3.0411829647 -2.0538846226 1.1812908352 C 2.5744479202 -1.5626665845 2.3520177881 C 1.9654412204 -0.7330904134 3.0328952631 18 # ORCA AIMD Position Step 1106, t=1106.00 fs, E_Pot=-685.23403468 Hartree, Unit is Angstrom C 1.0739038036 0.1632981198 3.4589182241 C 0.1307378217 0.9556944613 3.4022780004 C -0.9274200745 1.5938723776 2.8018188086 C -1.8521500778 1.8970212602 2.0787707104 C -2.7204160497 2.2153431027 1.1035239650 C -3.1666525501 2.2205730824 -0.0184176097 C -3.0747888475 2.0467207195 -1.3732330284 C -2.5944292948 1.4614312777 -2.3330334114 C -1.9004160053 0.5927066298 -3.0639721575 C -1.1616673194 -0.3544245228 -3.4481879340 C -0.1277683896 -1.2679449265 -3.3935044216 C 0.7785575027 -2.0224494023 -3.0568308062 C 1.7670308430 -2.4423194961 -2.2550971596 C 2.5292057191 -2.4674072894 -1.2706778267 C 2.9516328015 -2.3523405921 0.0039202023 C 3.0402935761 -2.0584227510 1.1808228335 C 2.5711417596 -1.5679034250 2.3528691033 C 1.9579257674 -0.7434885703 3.0362536727 18 # ORCA AIMD Position Step 1107, t=1107.00 fs, E_Pot=-685.23560136 Hartree, Unit is Angstrom C 1.0668121324 0.1599063096 3.4556516294 C 0.1300498467 0.9589699856 3.4038847262 C -0.9252877690 1.5988357786 2.8090190712 C -1.8489367171 1.8917609802 2.0751051548 C -2.7178968866 2.2123562473 1.1126892233 C -3.1584067589 2.2239604505 -0.0165197202 C -3.0729674212 2.0470864107 -1.3665723833 C -2.5933433893 1.4599058701 -2.3348507377 C -1.8921039259 0.5915058731 -3.0683376446 C -1.1620439612 -0.3448500244 -3.4512753079 C -0.1288349380 -1.2649439389 -3.3971217441 C 0.7820923036 -2.0171889797 -3.0589458794 C 1.7667148728 -2.4421191901 -2.2618326469 C 2.5233136462 -2.4645605197 -1.2712142261 C 2.9455127024 -2.3514193701 0.0018146171 C 3.0390277813 -2.0631349621 1.1807083444 C 2.5676085610 -1.5719317316 2.3540622144 C 1.9513082703 -0.7551320439 3.0391746855 18 # ORCA AIMD Position Step 1108, t=1108.00 fs, E_Pot=-685.23700253 Hartree, Unit is Angstrom C 1.0586476543 0.1573863008 3.4523692476 C 0.1296382734 0.9618184243 3.4049040708 C -0.9227225335 1.6032569373 2.8168448171 C -1.8455103937 1.8868194242 2.0721719662 C -2.7154082368 2.2092633893 1.1217312180 C -3.1501190300 2.2276280042 -0.0156516763 C -3.0709105732 2.0468178096 -1.3599529826 C -2.5929142586 1.4589222845 -2.3358985215 C -1.8824431764 0.5884952443 -3.0737421311 C -1.1624435526 -0.3345170922 -3.4535451804 C -0.1305306531 -1.2616663062 -3.4008019426 C 0.7847357300 -2.0109985636 -3.0614796362 C 1.7680939514 -2.4419996981 -2.2666673002 C 2.5161430599 -2.4619297299 -1.2732800664 C 2.9395466517 -2.3505917001 -0.0005257962 C 3.0373478735 -2.0679872775 1.1809556064 C 2.5639521164 -1.5749068699 2.3554404378 C 1.9454090497 -0.7677444987 3.0417682371 18 # ORCA AIMD Position Step 1109, t=1109.00 fs, E_Pot=-685.23749589 Hartree, Unit is Angstrom C 1.0497357458 0.1554631085 3.4490579853 C 0.1294963635 0.9642467826 3.4053802266 C -0.9200302065 1.6072428173 2.8250443091 C -1.8415213353 1.8821061021 2.0703724405 C -2.7132646242 2.2061526945 1.1300199687 C -3.1416993335 2.2315597283 -0.0152685996 C -3.0684233929 2.0456833506 -1.3539170340 C -2.5931362506 1.4585201016 -2.3359838458 C -1.8723165002 0.5847234059 -3.0796615059 C -1.1621518161 -0.3243294636 -3.4553202413 C -0.1327132480 -1.2581956043 -3.4044988752 C 0.7862827702 -2.0037684843 -3.0645239887 C 1.7710654014 -2.4419485295 -2.2696943737 C 2.5078408164 -2.4595354379 -1.2767493321 C 2.9337604021 -2.3498314908 -0.0029340428 C 3.0352210106 -2.0729731651 1.1814686068 C 2.5603268590 -1.5770593164 2.3567986088 C 1.9399316794 -0.7809185591 3.0442343679 18 # ORCA AIMD Position Step 1110, t=1110.00 fs, E_Pot=-685.23697683 Hartree, Unit is Angstrom C 1.0404788685 0.1537776037 3.4456984190 C 0.1295808097 0.9663038753 3.4053725578 C -0.9175190696 1.6109152796 2.8333701136 C -1.8366803962 1.8775470133 2.0700392449 C -2.7117285957 2.2031017564 1.1369995796 C -3.1330603626 2.2357424487 -0.0148191625 C -3.0653711989 2.0435229942 -1.3488959319 C -2.5939143173 1.4586330630 -2.3350667026 C -1.8627065020 0.5813694256 -3.0855019941 C -1.1604203385 -0.3152449325 -3.4569750993 C -0.1352320280 -1.2546184107 -3.4081769908 C 0.7866637665 -1.9954636301 -3.0680863608 C 1.7752787002 -2.4419042398 -2.2713008042 C 2.4987103548 -2.4573962866 -1.2812480834 C 2.9281689808 -2.3491055191 -0.0052317776 C 3.0326171772 -2.0781073948 1.1820790419 C 2.5569152442 -1.5786624413 2.3579115406 C 1.9345144689 -0.7941875267 3.0468244531 18 # ORCA AIMD Position Step 1111, t=1111.00 fs, E_Pot=-685.23607604 Hartree, Unit is Angstrom C 1.0313015826 0.1519358186 3.4422726898 C 0.1298283726 0.9680670503 3.4049523672 C -0.9154424512 1.6143871007 2.8416247190 C -1.8308350522 1.8731133486 2.0713678349 C -2.7109537391 2.2001609171 1.1422935610 C -3.1241410537 2.2401637857 -0.0138617332 C -3.0616906886 2.0402643592 -1.3451519748 C -2.5950866130 1.4591150064 -2.3332445234 C -1.8545374739 0.5795413983 -3.0907028129 C -1.1566013276 -0.3081050220 -3.4588689986 C -0.1379441642 -1.2510126106 -3.4118195759 C 0.7859570201 -1.9861374616 -3.0720892983 C 1.7801685261 -2.4417601643 -2.2721331359 C 2.4891902702 -2.4555301194 -1.2861826659 C 2.9227759886 -2.3483825840 -0.0072625957 C 3.0295084425 -2.0834150396 1.1825874686 C 2.5538953892 -1.5799867960 2.3585688783 C 1.9287913676 -0.8070981907 3.0497915974 18 # ORCA AIMD Position Step 1112, t=1112.00 fs, E_Pot=-685.23565687 Hartree, Unit is Angstrom C 1.0225976664 0.1495621148 3.4387720544 C 0.1301762628 0.9696221496 3.4041981197 C -0.9139609037 1.6177446076 2.8496861528 C -1.8240161066 1.8688365290 2.0743773054 C -2.7109505024 2.1973452180 1.1457655109 C -3.1149226645 2.2448048264 -0.0121455129 C -3.0573983616 2.0359376739 -1.3427397221 C -2.5964500019 1.4597648405 -2.3307323257 C -1.8484904113 0.5800439189 -3.0948455789 C -1.1503201428 -0.3034279166 -3.4612614982 C -0.1407218731 -1.2474448738 -3.4154319980 C 0.7843794291 -1.9759373050 -3.0763862534 C 1.7850294675 -2.4413797793 -2.2730127952 C 2.4798078730 -2.4539533815 -1.2908091019 C 2.9175730729 -2.3476421058 -0.0089177642 C 3.0258747235 -2.0889177840 1.1828039964 C 2.5514052543 -1.5812543979 2.3586141623 C 1.9224564779 -0.8192739112 3.0533381684 18 # ORCA AIMD Position Step 1113, t=1113.00 fs, E_Pot=-685.23609786 Hartree, Unit is Angstrom C 1.0146912716 0.1463449280 3.4352024306 C 0.1305817883 0.9710414018 3.4031926126 C -0.9131132927 1.6210331407 2.8575243249 C -1.8164665334 1.8648178198 2.0788891812 C -2.7115742605 2.1946313412 1.1475460361 C -3.1054430091 2.2496354462 -0.0096625027 C -3.0525886526 2.0306779546 -1.3414920205 C -2.5977770676 1.4603452955 -2.3278446830 C -1.8448543140 0.5831905724 -3.0977372534 C -1.1416196936 -0.3012385226 -3.4642378948 C -0.1434587032 -1.2439698228 -3.4190420018 C 0.7822622674 -1.9651001142 -3.0807812030 C 1.7891200896 -2.4406155087 -2.2748093631 C 2.4711073880 -2.4526804438 -1.2943440549 C 2.9125452675 -2.3468810702 -0.0101567777 C 3.0217062530 -2.0946192300 1.1825928183 C 2.5495142133 -1.5826030233 2.3579742423 C 1.9153165799 -0.8304585899 3.0575709895 18 # ORCA AIMD Position Step 1114, t=1114.00 fs, E_Pot=-685.23699592 Hartree, Unit is Angstrom C 1.0078040899 0.1420749652 3.4315855381 C 0.1310420890 0.9723615171 3.4020219036 C -0.9128123938 1.6242538857 2.8652036001 C -1.8086241550 1.8612195795 2.0845422320 C -2.7125437492 2.1919613659 1.1480153635 C -3.0957974509 2.2546137936 -0.0066507808 C -3.0474235003 2.0247157274 -1.3410397099 C -2.5988337055 1.4606039316 -2.3249683330 C -1.8434718037 0.5887418985 -3.0994390970 C -1.1310127879 -0.3010128593 -3.4676850287 C -0.1460652472 -1.2406392344 -3.4226972541 C 0.7800136503 -1.9539344548 -3.0850547152 C 1.7918036383 -2.4393285321 -2.2782638312 C 2.4635398438 -2.4517224524 -1.2961339839 C 2.9076765314 -2.3461169593 -0.0110120053 C 3.0170050992 -2.1004962112 1.1819037099 C 2.5482034313 -1.5840635912 2.3566795483 C 1.9073239466 -0.8405475011 3.0624712789 18 # ORCA AIMD Position Step 1115, t=1115.00 fs, E_Pot=-685.23753269 Hartree, Unit is Angstrom C 1.0020298989 0.1366685295 3.4279575119 C 0.1316067456 0.9735673785 3.4007718503 C -0.9128645959 1.6273714982 2.8728681417 C -1.8010600383 1.8582402745 2.0908473029 C -2.7134870373 2.1892557227 1.1477423598 C -3.0861240903 2.2596888860 -0.0035466260 C -3.0421067614 2.0183474209 -1.3408733093 C -2.5994018887 1.4602994726 -2.3225173355 C -1.8438108880 0.5960066568 -3.1002248623 C -1.1193928286 -0.3017859994 -3.4713350120 C -0.1484622706 -1.2375082466 -3.4264621678 C 0.7780704414 -1.9427835096 -3.0889933483 C 1.7926853660 -2.4374069532 -2.2838061766 C 2.4573457016 -2.4510841134 -1.2958357155 C 2.9029511651 -2.3453870568 -0.0115796492 C 3.0117845170 -2.1064985114 1.1807868848 C 2.5473605318 -1.5855639628 2.3548638356 C 1.8985822002 -0.8495961153 3.0678911085 18 # ORCA AIMD Position Step 1116, t=1116.00 fs, E_Pot=-685.23719888 Hartree, Unit is Angstrom C 0.9973300950 0.1301694524 3.4243647464 C 0.1323792848 0.9745879586 3.3995242174 C -0.9130177696 1.6303301230 2.8807116465 C -1.7943849918 1.8560817501 2.0972711138 C -2.7140025273 2.1864250741 1.1473826996 C -3.0765754711 2.2648092977 -0.0008892265 C -3.0368466819 2.0118854104 -1.3404402399 C -2.5993069349 1.4592365724 -2.3208693898 C -1.8451328775 0.6040598812 -3.1004907819 C -1.1078362915 -0.3023811461 -3.4748515085 C -0.1505793879 -1.2346364733 -3.4304124552 C 0.7768447381 -1.9319806023 -3.0924179907 C 1.7916945391 -2.4347776845 -2.2914421361 C 2.4524846499 -2.4507618161 -1.2935318809 C 2.8983558510 -2.3447436694 -0.0120006479 C 3.0060626441 -2.1125560687 1.1793895518 C 2.5467996353 -1.5869564869 2.3527371720 C 1.8893191342 -0.8578005841 3.0735802655 18 # ORCA AIMD Position Step 1117, t=1117.00 fs, E_Pot=-685.23609937 Hartree, Unit is Angstrom C 0.9935558467 0.1227250068 3.4208608066 C 0.1335003828 0.9753060489 3.3983524660 C -0.9130244815 1.6330748777 2.8889229447 C -1.7891479026 1.8549179215 2.1033322743 C -2.7137292592 2.1833941122 1.1475557622 C -3.0672867126 2.2699223357 0.0008000420 C -3.0318153124 2.0056031593 -1.3392549085 C -2.5984408179 1.4572948767 -2.3202986996 C -1.8466675671 0.6119650344 -3.1006617899 C -1.0973863722 -0.3016568542 -3.4779144294 C -0.1523626262 -1.2320744493 -3.4346253874 C 0.7766767176 -1.9218075186 -3.0952033803 C 1.7890766492 -2.4314181581 -2.3007549029 C 2.4486517031 -2.4507383405 -1.2897245368 C 2.8938761751 -2.3442515217 -0.0124358414 C 2.9998619138 -2.1185811519 1.1779358954 C 2.5462924078 -1.5880647188 2.3505436530 C 1.8798415719 -0.8654481920 3.0792303379 18 # ORCA AIMD Position Step 1118, t=1118.00 fs, E_Pot=-685.23493416 Hartree, Unit is Angstrom C 0.9904875094 0.1145532218 3.4175042092 C 0.1351251906 0.9755789681 3.3973170847 C -0.9127136141 1.6355692001 2.8976305513 C -1.7857405400 1.8548692185 2.1086840147 C -2.7123975368 2.1801092167 1.1487235269 C -3.0583472643 2.2749806006 0.0011456369 C -3.0271194525 1.9996897008 -1.3369989159 C -2.5967823591 1.4544590912 -2.3209218908 C -1.8477555975 0.6189370328 -3.1011141557 C -1.0888824931 -0.2987002110 -3.4802760791 C -0.1537819743 -1.2298566845 -3.4391740141 C 0.7777945521 -1.9124636800 -3.0972917215 C 1.7853122817 -2.4273500244 -2.3110201186 C 2.4453618665 -2.4509878946 -1.2852101709 C 2.8895032032 -2.3439768100 -0.0130407677 C 2.9931992778 -2.1244806996 1.1766951814 C 2.5456138273 -1.5887253906 2.3485125275 C 1.8704818833 -0.8728611348 3.0845252504 18 # ORCA AIMD Position Step 1119, t=1119.00 fs, E_Pot=-685.23446318 Hartree, Unit is Angstrom C 0.9878828980 0.1059020404 3.4143584617 C 0.1373901360 0.9752675144 3.3964620752 C -0.9120403715 1.6378073257 2.9068514045 C -1.7843348638 1.8559865846 2.1131736023 C -2.7098673906 2.1765541913 1.1510975797 C -3.0497854107 2.2799350794 0.0000138502 C -3.0227826477 1.9942225552 -1.3335869107 C -2.5944039130 1.4508286424 -2.3226666465 C -1.8479330296 0.6244349769 -3.1021289102 C -1.0828491400 -0.2929558092 -3.4817897579 C -0.1548397320 -1.2279780072 -3.4441157446 C 0.7802839806 -1.9040487456 -3.0986987054 C 1.7810015792 -2.4226379535 -2.3213668630 C 2.4420709233 -2.4514792411 -1.2809025283 C 2.8852339112 -2.3439817579 -0.0139395738 C 2.9860879406 -2.1301617666 1.1759386137 C 2.5445754335 -1.5888252135 2.3468211049 C 1.8615548983 -0.8803379078 3.0891832906 18 # ORCA AIMD Position Step 1120, t=1120.00 fs, E_Pot=-685.23498134 Hartree, Unit is Angstrom C 0.9855197779 0.0970152361 3.4114898543 C 0.1403792584 0.9742630987 3.3958123696 C -0.9111020041 1.6398141580 2.9164667048 C -1.7848576270 1.8582449797 2.1168656011 C -2.7061461154 2.1727637512 1.1545965883 C -3.0415676267 2.2847297288 -0.0024444953 C -3.0187481984 1.9891631432 -1.3291826993 C -2.5914609845 1.4466085948 -2.3252787978 C -1.8469707880 0.6281996268 -3.1038681456 C -1.0794415863 -0.2842887956 -3.4824198495 C -0.1555760149 -1.2263832469 -3.4494813017 C 0.7840685958 -1.8965531529 -3.0995146510 C 1.7767597919 -2.4173894439 -2.3309215307 C 2.4382870340 -2.4521744240 -1.2776616493 C 2.8810704025 -2.3443170651 -0.0152028610 C 2.9785433117 -2.1355370341 1.1758881159 C 2.5430488896 -1.5883239005 2.3455708630 C 1.8533250372 -0.8881081679 3.0929887773 18 # ORCA AIMD Position Step 1121, t=1121.00 fs, E_Pot=-685.23611239 Hartree, Unit is Angstrom C 0.9832275324 0.0881004097 3.4089626005 C 0.1440981647 0.9725151671 3.3953693349 C -0.9101185740 1.6416394969 2.9262357783 C -1.7870036665 1.8615443813 2.1200253117 C -2.7013772082 2.1688197036 1.1588702357 C -3.0336094113 2.2893038784 -0.0058112251 C -3.0148980112 1.9843759952 -1.3241709251 C -2.5881690431 1.4420809766 -2.3283670301 C -1.8448951685 0.6302661631 -3.1063556214 C -1.0784314900 -0.2729957596 -3.4822410749 C -0.1560575443 -1.2249703750 -3.4552599466 C 0.7889028204 -1.8898619139 -3.0999108008 C 1.7731569369 -2.4117520142 -2.3389195787 C 2.4336348734 -2.4530291362 -1.2761705760 C 2.8770129570 -2.3450124739 -0.0168324508 C 2.9705843378 -2.1405319208 1.1766658255 C 2.5409846514 -1.5872628192 2.3447834428 C 1.8459758928 -0.8963031506 3.0958135618 18 # ORCA AIMD Position Step 1122, t=1122.00 fs, E_Pot=-685.23712418 Hartree, Unit is Angstrom C 0.9809047235 0.0793015484 3.4068343688 C 0.1484604337 0.9700448128 3.3951110455 C -0.9093698943 1.6433403643 2.9358492120 C -1.7902972844 1.8657300103 2.1230685977 C -2.6958120064 2.1648438820 1.1633706977 C -3.0257970675 2.2935960182 -0.0094883347 C -3.0110764708 1.9796654273 -1.3190727008 C -2.5847667740 1.4375574414 -2.3314754118 C -1.8419851897 0.6309628178 -3.1094786480 C -1.0792455155 -0.2597667280 -3.4814412272 C -0.1563550773 -1.2236005665 -3.4614046947 C 0.7944024196 -1.8837690833 -3.1001162175 C 1.7706458657 -2.4058862777 -2.3447932023 C 2.4279068430 -2.4540033222 -1.2768410699 C 2.8730586777 -2.3460769181 -0.0187568072 C 2.9622328154 -2.1451031818 1.1782592528 C 2.5384095520 -1.5857598447 2.3444017809 C 1.8395918913 -0.9049457524 3.0976303506 18 # ORCA AIMD Position Step 1123, t=1123.00 fs, E_Pot=-685.23737054 Hartree, Unit is Angstrom C 0.9785161087 0.0706905391 3.4051526870 C 0.1532973562 0.9669421575 3.3949953089 C -0.9091328948 1.6449656477 2.9449896526 C -1.7941734418 1.8706180395 2.1264919188 C -2.6897618562 2.1609806373 1.1674625607 C -3.0180077481 2.2975507698 -0.0128146676 C -3.0071202305 1.9748160257 -1.3144460722 C -2.5814824931 1.4333343362 -2.3341577965 C -1.8387428732 0.6308736884 -3.1130034233 C -1.0810426595 -0.2455884860 -3.4803093708 C -0.1565125032 -1.2221300674 -3.4678352474 C 0.8000933373 -1.8780037574 -3.1003981038 C 1.7695214905 -2.3999445555 -2.3482269116 C 2.4210750046 -2.4550657316 -1.2797717648 C 2.8691933401 -2.3474980649 -0.0208370502 C 2.9535105520 -2.1492454861 1.1805053783 C 2.5354181899 -1.5839939799 2.3443062171 C 1.8341532952 -0.9139626736 3.0985109688 18 # ORCA AIMD Position Step 1124, t=1124.00 fs, E_Pot=-685.23671417 Hartree, Unit is Angstrom C 0.9760769756 0.0622738347 3.4039537004 C 0.1583800998 0.9633514767 3.3949663238 C -0.9096263178 1.6465438133 2.9533877794 C -1.7980677685 1.8760226442 2.1307951288 C -2.6835438513 2.1573757636 1.1705373031 C -3.0101303200 2.3011223304 -0.0151912364 C -3.0028878148 1.9696364457 -1.3107813099 C -2.5785067474 1.4296585951 -2.3360414327 C -1.8358206368 0.6307510221 -3.1166155893 C -1.0828357640 -0.2316007900 -3.4792063883 C -0.1565285586 -1.2204373979 -3.4744498553 C 0.8054835008 -1.8722722766 -3.1010277314 C 1.7698844363 -2.3940458559 -2.3491911460 C 2.4132921701 -2.4561964173 -1.2847337649 C 2.8653858359 -2.3492473023 -0.0228939692 C 2.9444378347 -2.1529938859 1.1831052193 C 2.5321585315 -1.5821867013 2.3443344336 C 1.8295481755 -0.9232042667 3.0986108024 18 # ORCA AIMD Position Step 1125, t=1125.00 fs, E_Pot=-685.23561794 Hartree, Unit is Angstrom C 0.9736253439 0.0540214397 3.4032637074 C 0.1634499153 0.9594443232 3.3949639450 C -0.9109772302 1.6480756032 2.9608530725 C -1.8014919732 1.8817807520 2.1364136169 C -2.6774316161 2.1541579060 1.1721052516 C -3.0020827620 2.3042721704 -0.0161728665 C -2.9982793875 1.9639960503 -1.3084228926 C -2.5759818606 1.4267106063 -2.3368623551 C -1.8338998182 0.6313750272 -3.1199883290 C -1.0836506308 -0.2189172685 -3.4785119817 C -0.1563504861 -1.2184398268 -3.4811382263 C 0.8101365105 -1.8663071788 -3.1022410680 C 1.7716200952 -2.3882530022 -2.3479577348 C 2.4048746175 -2.4573941130 -1.2911991772 C 2.8615907678 -2.3512871871 -0.0247297146 C 2.9350385198 -2.1564172273 1.1856577604 C 2.5288090494 -1.5805743829 2.3443104203 C 1.8256003073 -0.9324779390 3.0981446145 18 # ORCA AIMD Position Step 1126, t=1126.00 fs, E_Pot=-685.23480245 Hartree, Unit is Angstrom C 0.9712015637 0.0458926114 3.4031016649 C 0.1682432510 0.9553982009 3.3949316621 C -0.9132011424 1.6495297469 2.9672910883 C -1.8040990907 1.8877699085 2.1436552462 C -2.6716113930 2.1514241301 1.1718708125 C -2.9938259665 2.3069637706 -0.0155397362 C -2.9932535269 1.9578560465 -1.3075060329 C -2.5739983406 1.4245978748 -2.3364867908 C -1.8335408536 0.6333829800 -3.1228642491 C -1.0826950638 -0.2084411912 -3.4785547946 C -0.1558879919 -1.2160937952 -3.4877947410 C 0.8137329981 -1.8599098090 -3.1042072019 C 1.7743897476 -2.3825610028 -2.3450992353 C 2.3962879792 -2.4586789497 -1.2983708704 C 2.8577511402 -2.3535788282 -0.0261630875 C 2.9253429499 -2.1596074424 1.1877182529 C 2.5255598765 -1.5793885336 2.3440631035 C 1.8221015853 -0.9415735817 3.0973571003 18 # ORCA AIMD Position Step 1127, t=1127.00 fs, E_Pot=-685.23468799 Hartree, Unit is Angstrom C 0.9688262808 0.0378677139 3.4034812415 C 0.1725170691 0.9513742922 3.3948211592 C -0.9161889673 1.6508382029 2.9727132708 C -1.8057351414 1.8939207627 2.1526396074 C -2.6661473173 2.1492277013 1.1698021683 C -2.9853748986 2.3091571239 -0.0133526492 C -2.9878440991 1.9512969872 -1.3079052594 C -2.5725885600 1.4233488013 -2.3349323074 C -1.8350176099 0.6370811678 -3.1251378355 C -1.0795318023 -0.2006774482 -3.4795340593 C -0.1550466023 -1.2133834373 -3.4943339878 C 0.8161209350 -1.8529872623 -3.1070012096 C 1.7776514034 -2.3768961119 -2.3414544985 C 2.3881159237 -2.4600918174 -1.3052411237 C 2.8538026413 -2.3560922365 -0.0270706009 C 2.9153935933 -2.1626574365 1.1888709586 C 2.5225947404 -1.5788408598 2.3434406415 C 1.8188453540 -0.9502867318 3.0964936747 18 # ORCA AIMD Position Step 1128, t=1128.00 fs, E_Pot=-685.23509408 Hartree, Unit is Angstrom C 0.9664954787 0.0299611867 3.4044111677 C 0.1760590513 0.9475060120 3.3945969566 C -0.9197057582 1.6518995895 2.9772347659 C -1.8064607332 1.9002188751 2.1632708948 C -2.6609687620 2.1475757253 1.1661538019 C -2.9768058385 2.3108091731 -0.0099456979 C -2.9821593983 1.9445228229 -1.3092447655 C -2.5717294870 1.4229120385 -2.3323678931 C -1.8382239580 0.6423522649 -3.1268992218 C -1.0741719913 -0.1956432700 -3.4814758636 C -0.1537519780 -1.2103071475 -3.5006989742 C 0.8173215936 -1.8455622908 -3.1106025382 C 1.7807420745 -2.3711324747 -2.3380163541 C 2.3809868547 -2.4616916188 -1.3107204894 C 2.8496832407 -2.3588086072 -0.0274026320 C 2.9052472900 -2.1656485292 1.1887845401 C 2.5200683095 -1.5791012193 2.3423302665 C 1.8156587861 -0.9584449449 3.0957699405 18 # ORCA AIMD Position Step 1129, t=1129.00 fs, E_Pot=-685.23549513 Hartree, Unit is Angstrom C 0.9641688311 0.0222334670 3.4058950945 C 0.1787072425 0.9438837386 3.3942368930 C -0.9234044237 1.6525822919 2.9810720278 C -1.8065395864 1.9067040523 2.1752419743 C -2.6558808490 2.1464286977 1.1614628385 C -2.9682484567 2.3118830978 -0.0059015656 C -2.9763789288 1.9378445042 -1.3109261441 C -2.5713413695 1.4231619924 -2.3291097492 C -1.8426760238 0.6486649871 -3.1284291299 C -1.0670653221 -0.1928814240 -3.4842327970 C -0.1519787189 -1.2068619358 -3.5068735587 C 0.8175179365 -1.8377620570 -3.1149046315 C 1.7830078231 -2.3651227327 -2.3357478550 C 2.3754615011 -2.4635416995 -1.3138321514 C 2.8453408150 -2.3617284924 -0.0272036209 C 2.8949720701 -2.1686360740 1.1872736542 C 2.5180793018 -1.5802791245 2.3406773129 C 1.8124321309 -0.9659365990 3.0953389678 18 # ORCA AIMD Position Step 1130, t=1130.00 fs, E_Pot=-685.23554584 Hartree, Unit is Angstrom C 0.9617756460 0.0147806240 3.4079320877 C 0.1803573471 0.9405477978 3.3937334006 C -0.9268590625 1.6527371515 2.9845225216 C -1.8063964578 1.9134617653 2.1880795860 C -2.6505965697 2.1457127469 1.1564806299 C -2.9598683416 2.3123547311 -0.0019629262 C -2.9707282546 1.9316408456 -1.3122114401 C -2.5712942655 1.4239082999 -2.3255920090 C -1.8476412058 0.6552262715 -3.1301284356 C -1.0589677364 -0.1916052740 -3.4875394058 C -0.1497629138 -1.2030299727 -3.5128891152 C 0.8170186725 -1.8297927262 -3.1197403472 C 1.7839617919 -2.3587358990 -2.3353469235 C 2.3718991131 -2.4656901724 -1.3139444943 C 2.8407390337 -2.3648742410 -0.0266126589 C 2.8846370408 -2.1716430065 1.1843310903 C 2.5166549995 -1.5824139082 2.3384939232 C 1.8091328879 -0.9727284707 3.0952716265 18 # ORCA AIMD Position Step 1131, t=1131.00 fs, E_Pot=-685.23533557 Hartree, Unit is Angstrom C 0.9592259098 0.0077199760 3.4105164219 C 0.1809633799 0.9374887633 3.3930927717 C -0.9296214578 1.6522146322 2.9879217216 C -1.8065347341 1.9206029607 2.2012283917 C -2.6447936439 2.1453403058 1.1520502411 C -2.9518394276 2.3122176221 0.0010987361 C -2.9654438428 1.9262991240 -1.3123458565 C -2.5714258455 1.4249216511 -2.3223076768 C -1.8523186477 0.6611842186 -3.1324205714 C -1.0507543192 -0.1909051074 -3.4910903167 C -0.1472018471 -1.1987722416 -3.5188208835 C 0.8162059307 -1.8219033978 -3.1249131690 C 1.7834109115 -2.3518958327 -2.3370518220 C 2.3703541896 -2.4681472644 -1.3109583488 C 2.8358629198 -2.3682901573 -0.0258487045 C 2.8743064625 -2.1746580826 1.1801340316 C 2.5157463829 -1.5854756959 2.3358591504 C 1.8058057162 -0.9788650404 3.0955513396 18 # ORCA AIMD Position Step 1132, t=1132.00 fs, E_Pot=-685.23524881 Hartree, Unit is Angstrom C 0.9564296061 0.0011702071 3.4136370198 C 0.1805323536 0.9346553664 3.3923342543 C -0.9312958946 1.6508895615 2.9915805963 C -1.8074332635 1.9282364467 2.2141509858 C -2.6381817299 2.1452346898 1.1489494027 C -2.9443123794 2.3114805127 0.0026425587 C -2.9607299177 1.9221450595 -1.3107041920 C -2.5715692594 1.4259731678 -2.3197250643 C -1.8560057253 0.6658049459 -3.1356588409 C -1.0432446098 -0.1899360840 -3.4946108687 C -0.1444401433 -1.1940288855 -3.5247749226 C 0.8154781365 -1.8143503671 -3.1302252025 C 1.7814952036 -2.3446076613 -2.3405801856 C 2.3705543703 -2.4708700308 -1.3053596694 C 2.8307241027 -2.3720382002 -0.0251821658 C 2.8640384318 -2.1776384174 1.1750241113 C 2.5152366300 -1.5893764149 2.3329080965 C 1.8025570164 -0.9844484073 3.0960860507 18 # ORCA AIMD Position Step 1133, t=1133.00 fs, E_Pot=-685.23565215 Hartree, Unit is Angstrom C 0.9533170940 -0.0047689957 3.4172739451 C 0.1791179275 0.9319642792 3.3914899069 C -0.9316227623 1.6486903122 2.9957161873 C -1.8094406332 1.9364355451 2.2264256993 C -2.6305669353 2.1453547734 1.1477282089 C -2.9373823033 2.3101607128 0.0023154737 C -2.9567158484 1.9193758937 -1.3069345188 C -2.5715885621 1.4268808370 -2.3181906554 C -1.8582108883 0.6685884401 -3.1400617303 C -1.0370763826 -0.1880516753 -3.4979032291 C -0.1416450900 -1.1887290536 -3.5308664317 C 0.8151915246 -1.8073621524 -3.1355023402 C 1.7786304945 -2.3369622607 -2.3452253324 C 2.3719680836 -2.4737644705 -1.2981143317 C 2.8253639549 -2.3761889153 -0.0248935389 C 2.8538877409 -2.1805158420 1.1694625539 C 2.5149610754 -1.5939859422 2.3298133566 C 1.7995274904 -0.9896091532 3.0967328627 18 # ORCA AIMD Position Step 1134, t=1134.00 fs, E_Pot=-685.23660484 Hartree, Unit is Angstrom C 0.9498641063 -0.0100423010 3.4213937989 C 0.1768089453 0.9293146564 3.3906035990 C -0.9305439174 1.6456255684 3.0003966271 C -1.8126980312 1.9452105544 2.2378143582 C -2.6218905483 2.1457071893 1.1486003099 C -2.9310662655 2.3082820834 0.0001679021 C -2.9534262427 1.9180127795 -1.3010666426 C -2.5714026084 1.4275387215 -2.3178610670 C -1.8587179705 0.6693333425 -3.1456734848 C -1.0326326600 -0.1848814114 -3.5008696032 C -0.1389721454 -1.1828064744 -3.5371945130 C 0.8156155519 -1.8011125648 -3.1406100948 C 1.7753811464 -2.3291147092 -2.3500593935 C 2.3739304507 -2.4767029876 -1.2904549710 C 2.8198513914 -2.3808100663 -0.0252303419 C 2.8439088655 -2.1832102525 1.1639660709 C 2.5147337829 -1.5991532346 2.3267617160 C 1.7968541856 -0.9944642920 3.0973334743 18 # ORCA AIMD Position Step 1135, t=1135.00 fs, E_Pot=-685.23773036 Hartree, Unit is Angstrom C 0.9461056221 -0.0146569316 3.4259475100 C 0.1737231870 0.9265976259 3.3897303418 C -0.9282328642 1.6418002114 3.0055215855 C -1.8171053465 1.9544938010 2.2482950478 C -2.6122406336 2.1463473451 1.1514066537 C -2.9252966182 2.3058770299 -0.0033203619 C -2.9507755152 1.9178881373 -1.2935409842 C -2.5709947977 1.4279305915 -2.3186764727 C -1.8576013932 0.6681478634 -3.1523593506 C -1.0300107104 -0.1803570717 -3.5035178371 C -0.1365291840 -1.1762188665 -3.5438217222 C 0.8168957340 -1.7956940852 -3.1454671639 C 1.7723293997 -2.3212531254 -2.3541472738 C 2.3757717862 -2.4795489685 -1.2836509844 C 2.8142778899 -2.3859546539 -0.0263566267 C 2.8341560445 -2.1856482363 1.1590247521 C 2.5143687178 -1.6047221454 2.3239361428 C 1.7946395682 -0.9990902630 3.0977439941 18 # ORCA AIMD Position Step 1136, t=1136.00 fs, E_Pot=-685.23843515 Hartree, Unit is Angstrom C 0.9421356678 -0.0186886038 3.4308728619 C 0.1699976634 0.9237057954 3.3889336641 C -0.9250743553 1.6374104845 3.0108444320 C -1.8223429316 1.9641445929 2.2580464564 C -2.6018249665 2.1473654928 1.1556847427 C -2.9199359026 2.3029939269 -0.0073233834 C -2.9485886157 1.9186745592 -1.2851477179 C -2.5704006860 1.4281137925 -2.3203927349 C -1.8552190650 0.6654369402 -3.1598210273 C -1.0290182386 -0.1747071794 -3.5059604483 C -0.1343381792 -1.1689708536 -3.5507587673 C 0.8190316734 -1.7910992399 -3.1500550419 C 1.7699655144 -2.3135598381 -2.3567243729 C 2.3769249592 -2.4821822949 -1.2788000833 C 2.8087435021 -2.3916524322 -0.0283129819 C 2.8246780795 -2.1877794131 1.1550127761 C 2.5137047293 -1.6105514751 2.3214950831 C 1.7929273192 -1.0035066549 3.0978617710 18 # ORCA AIMD Position Step 1137, t=1137.00 fs, E_Pot=-685.23834524 Hartree, Unit is Angstrom C 0.9381002866 -0.0222776662 3.4360980728 C 0.1657789766 0.9205352207 3.3882831796 C -0.9215915837 1.6327199416 3.0160315900 C -1.8279496272 1.9739748472 2.2673886201 C -2.5909201564 2.1488653392 1.1607973700 C -2.9148075248 2.2997001209 -0.0108264592 C -2.9466412935 1.9199522439 -1.2768807407 C -2.5696832884 1.4281842331 -2.3226653893 C -1.8521567789 0.6618384919 -3.1676405314 C -1.0292206507 -0.1683995710 -3.5083974950 C -0.1323206872 -1.1611215965 -3.5579638594 C 0.8218950876 -1.7872283692 -3.1544112630 C 1.7686172832 -2.3061784951 -2.3572987029 C 2.3769896998 -2.4845153569 -1.2766984334 C 2.8033408842 -2.3979063966 -0.0310069606 C 2.8155174459 -2.1895954967 1.1521233727 C 2.5126113596 -1.6165204611 2.3195721221 C 1.7916946643 -1.0076720301 3.0976368338 18 # ORCA AIMD Position Step 1138, t=1138.00 fs, E_Pot=-685.23763587 Hartree, Unit is Angstrom C 0.9341753077 -0.0256070787 3.4415479359 C 0.1612164365 0.9169867819 3.3878514090 C -0.9183566774 1.6280220117 3.0207325937 C -1.8334167614 1.9837816176 2.2767011719 C -2.5798159563 2.1509434815 1.1660815769 C -2.9097309039 2.2960777971 -0.0128192798 C -2.9447044356 1.9212866993 -1.2697604318 C -2.5689072426 1.4282421082 -2.3251340732 C -1.8491479605 0.6581351243 -3.1753368271 C -1.0300192067 -0.1620551051 -3.5110904787 C -0.1302971547 -1.1527922877 -3.5653500472 C 0.8252633438 -1.7839082453 -3.1586143422 C 1.7684128822 -2.2991910547 -2.3556981606 C 2.3757679176 -2.4865018675 -1.2777595719 C 2.7981417444 -2.4046937406 -0.0342283177 C 2.8067092671 -2.1911353956 1.1503349197 C 2.5109933005 -1.6225345038 2.3182742505 C 1.7908601677 -1.0114953143 3.0970729432 18 # ORCA AIMD Position Step 1139, t=1139.00 fs, E_Pot=-685.23698151 Hartree, Unit is Angstrom C 0.9305327169 -0.0288624871 3.4471490468 C 0.1564626705 0.9129598392 3.3877123202 C -0.9159122310 1.6236064886 3.0246331544 C -1.8382673544 1.9933723988 2.2863529094 C -2.5687741015 2.1536764099 1.1709639264 C -2.9045521610 2.2922090637 -0.0124696796 C -2.9425788736 1.9223006672 -1.2646637877 C -2.5681268788 1.4283720653 -2.3274853419 C -1.8469520621 0.6551272911 -3.1824408165 C -1.0307733131 -0.1563228580 -3.5143181671 C -0.1279970752 -1.1441668254 -3.5727943151 C 0.8288590846 -1.7809198565 -3.1627664824 C 1.7692762603 -2.2926101787 -2.3520736931 C 2.3732705971 -2.4881411775 -1.2819911231 C 2.7931867447 -2.4119680814 -0.0376863531 C 2.7982842678 -2.1924870548 1.1494160277 C 2.5087875691 -1.6285201544 2.3176914411 C 1.7903079400 -1.0148598632 3.0962172938 18 # ORCA AIMD Position Step 1140, t=1140.00 fs, E_Pot=-685.23711881 Hartree, Unit is Angstrom C 0.9273215182 -0.0322053512 3.4528286077 C 0.1516610965 0.9083583812 3.3879358342 C -0.9146929701 1.6197226565 3.0274999478 C -1.8421213050 2.0025854963 2.2966351861 C -2.5579996510 2.1571118800 1.1750458230 C -2.8991695283 2.2881541844 -0.0092762389 C -2.9401169564 1.9227314262 -1.2621775224 C -2.5673807560 1.4286319429 -2.3294907060 C -1.8462152483 0.6534911049 -3.1885683752 C -1.0309367231 -0.1517456230 -3.5183226932 C -0.1250991828 -1.1354748928 -3.5801539858 C 0.8324073489 -1.7780391522 -3.1669637040 C 1.7709248117 -2.2863730114 -2.3469001762 C 2.3697172840 -2.4894821169 -1.2889902758 C 2.7884836704 -2.4196646365 -0.0410718003 C 2.7902758043 -2.1937744903 1.1489875448 C 2.5059576670 -1.6344202393 2.3178969193 C 1.7899048423 -1.0176387433 3.0951501728 18 # ORCA AIMD Position Step 1141, t=1141.00 fs, E_Pot=-685.23831250 Hartree, Unit is Angstrom C 0.9246378020 -0.0357358912 3.4585204666 C 0.1469529322 0.9030902538 3.3885857345 C -0.9149888694 1.6165595359 3.0292037049 C -1.8447389626 2.0113016001 2.3077104366 C -2.5476275215 2.1612650113 1.1781434481 C -2.8935450135 2.2839388566 -0.0031455202 C -2.9372325188 1.9224586738 -1.2625200305 C -2.5666917366 1.4290518852 -2.3310153423 C -1.8473261106 0.6536338445 -3.1934871036 C -1.0302112373 -0.1486098227 -3.5232494481 C -0.1212661297 -1.1269840821 -3.5872855852 C 0.8356726956 -1.7750669209 -3.1712806185 C 1.7728947171 -2.2803496444 -2.3409459783 C 2.3655206655 -2.4906253677 -1.2979691801 C 2.7840127558 -2.4277013385 -0.0440955966 C 2.7827189974 -2.1951420670 1.1485820563 C 2.5024951887 -1.6401890539 2.3189446359 C 1.7895301560 -1.0197246292 3.0939645412 18 # ORCA AIMD Position Step 1142, t=1142.00 fs, E_Pot=-685.24013936 Hartree, Unit is Angstrom C 0.9225149435 -0.0394814053 3.4641658472 C 0.1424542121 0.8970845076 3.3897108784 C -0.9168938874 1.6142130343 3.0297427687 C -1.8460503811 2.0194578912 2.3195814944 C -2.5377131973 2.1661186960 1.1803131442 C -2.8877116530 2.2795479555 0.0055736952 C -2.9339056335 1.9215173808 -1.2655003694 C -2.5660696851 1.4296343423 -2.3320262364 C -1.8503202665 0.6556044872 -3.1971608103 C -1.0286246347 -0.1468734235 -3.5291123951 C -0.1162039014 -1.1189581209 -3.5940646395 C 0.8384950237 -1.7718565133 -3.1757560583 C 1.7745889620 -2.2743547859 -2.3352020865 C 2.3612438879 -2.4917217622 -1.3078416167 C 2.7797336401 -2.4359882581 -0.0465384284 C 2.7756484414 -2.1967284246 1.1477434825 C 2.4984202167 -1.6457978161 2.3208506699 C 1.7890881353 -1.0210443039 3.0927572360 18 # ORCA AIMD Position Step 1143, t=1143.00 fs, E_Pot=-685.24181794 Hartree, Unit is Angstrom C 0.9209256442 -0.0434036371 3.4697187261 C 0.1382322862 0.8903076352 3.3913388021 C -0.9202764334 1.6126616155 3.0292579955 C -1.8461740161 2.0270655562 2.3320823124 C -2.5282253995 2.1716282834 1.1818508280 C -2.8817688687 2.2749328984 0.0161402863 C -2.9301800567 1.9200823788 -1.2705545804 C -2.5655085721 1.4303524504 -2.3325963595 C -1.8548779051 0.6590937211 -3.1997521349 C -1.0265200400 -0.1461795159 -3.5357943281 C -0.1097183141 -1.1116051766 -3.6004094790 C 0.8408138541 -1.7683308023 -3.1803893561 C 1.7753683330 -2.2681748568 -2.3307404086 C 2.3575162671 -2.4929567416 -1.3173906150 C 2.7755937941 -2.4444408705 -0.0482802496 C 2.7690878302 -2.1986414351 1.1461204737 C 2.4937817180 -1.6512473183 2.3235723928 C 1.7885143804 -1.0215658333 3.0916205647 18 # ORCA AIMD Position Step 1144, t=1144.00 fs, E_Pot=-685.24280537 Hartree, Unit is Angstrom C 0.9197964743 -0.0474194642 3.4751510731 C 0.1342870191 0.8827774707 3.3934725705 C -0.9247782819 1.6117564913 3.0280326869 C -1.8454140482 2.0342196531 2.3448887846 C -2.5190527921 2.1777326872 1.1832555721 C -2.8758665258 2.2700282790 0.0275450437 C -2.9261539678 1.9184305166 -1.2768495891 C -2.5649836661 1.4311487695 -2.3328993984 C -1.8604157520 0.6635288957 -3.2015780596 C -1.0244516140 -0.1459630284 -3.5430828338 C -0.1017628589 -1.1050269592 -3.6062998273 C 0.8426764674 -1.7644892609 -3.1851443418 C 1.7746783819 -2.2616126583 -2.3285076385 C 2.3549103958 -2.4945155521 -1.3255040600 C 2.7715390349 -2.4529939361 -0.0493091609 C 2.7630404156 -2.2009384709 1.1435371069 C 2.4886568983 -1.6565778803 2.3269935146 C 1.7877760127 -1.0212992436 3.0906363847 18 # ORCA AIMD Position Step 1145, t=1145.00 fs, E_Pot=-685.24308345 Hartree, Unit is Angstrom C 0.9190301017 -0.0514275252 3.4804512600 C 0.1305416426 0.8745700989 3.3960898055 C -0.9298395962 1.6112297652 3.0264750234 C -1.8442241688 2.0410935620 2.3575609186 C -2.5100359649 2.1843685514 1.1851390636 C -2.8701822102 2.2647654298 0.0386666671 C -2.9219644024 1.9168948287 -1.2834084041 C -2.5644562920 1.4319419755 -2.3331874711 C -1.8662300864 0.6682185077 -3.2030391930 C -1.0230222616 -0.1456135816 -3.5507273439 C -0.0924742011 -1.0991775111 -3.6117819111 C 0.8442225677 -1.7604011079 -3.1899644206 C 1.7721933022 -2.2545474770 -2.3290923399 C 2.3538082954 -2.4965353527 -1.3314251261 C 2.7675218674 -2.4616086501 -0.0497188878 C 2.7574893074 -2.2036178082 1.1400322694 C 2.4831421099 -1.6618682820 2.3309234260 C 1.7868669956 -1.0202875752 3.0898733675 18 # ORCA AIMD Position Step 1146, t=1146.00 fs, E_Pot=-685.24294512 Hartree, Unit is Angstrom C 0.9185292029 -0.0553335627 3.4856232601 C 0.1268514489 0.8658202124 3.3991478719 C -0.9347751336 1.6107281277 3.0250694830 C -1.8431406532 2.0479171615 2.3696037131 C -2.5010140076 2.1914815703 1.1880954164 C -2.8648868241 2.2590859155 0.0484547076 C -2.9177635402 1.9158077322 -1.2892543521 C -2.5638808184 1.4326400849 -2.3337472034 C -1.8716400203 0.6724932792 -3.2045426632 C -1.0227367889 -0.1446172883 -3.5584902434 C -0.0821804932 -1.0938497460 -3.6169640119 C 0.8456583935 -1.7561911617 -3.1947833949 C 1.7679228455 -2.2469906384 -2.3325557431 C 2.3542982850 -2.4990581008 -1.3349354923 C 2.7635089658 -2.4702723897 -0.0496818158 C 2.7523983040 -2.2066212013 1.1358480415 C 2.4773484418 -1.6672283705 2.3351098757 C 1.7858033209 -1.0185994749 3.0893852096 18 # ORCA AIMD Position Step 1147, t=1147.00 fs, E_Pot=-685.24270122 Hartree, Unit is Angstrom C 0.9182101888 -0.0590612846 3.4906834912 C 0.1230281617 0.8567046018 3.4025922318 C -0.9388873678 1.6098724775 3.0243021313 C -1.8426807358 2.0549332364 2.3805588343 C -2.4918846126 2.1990359414 1.1925396182 C -2.8601028215 2.2529484277 0.0561125358 C -2.9136879134 1.9154469769 -1.2935493785 C -2.5632217074 1.4331644736 -2.3348367224 C -1.8760918858 0.6758097618 -3.2064375791 C -1.0239028508 -0.1426529588 -3.5661859500 C -0.0713856176 -1.0886888471 -3.6220070570 C 0.8472240836 -1.7520199284 -3.1995431016 C 1.7622432872 -2.2391107636 -2.3383886887 C 2.3561488830 -2.5020064805 -1.3363936658 C 2.7594844592 -2.4789950366 -0.0494237870 C 2.7477177660 -2.2098451410 1.1313922449 C 2.4713857634 -1.6727788211 2.3392686834 C 1.7846258711 -1.0163285343 3.0892022314 18 # ORCA AIMD Position Step 1148, t=1148.00 fs, E_Pot=-685.24256146 Hartree, Unit is Angstrom C 0.9180108203 -0.0625604163 3.4956568603 C 0.1188661034 0.8474263106 3.4063653469 C -0.9416001700 1.6083315479 3.0245726284 C -1.8432233442 2.0623372985 2.3901051989 C -2.4826556883 2.2070191461 1.1985707882 C -2.8558670468 2.2463306873 0.0612299195 C -2.9098259644 1.9159884203 -1.2957096383 C -2.5624741931 1.4334771704 -2.3366121078 C -1.8792266458 0.6778204938 -3.2089677774 C -1.0265832542 -0.1396360674 -3.5737032822 C -0.0607053166 -1.0832421050 -3.6270984232 C 0.8491402161 -1.7480477251 -3.2042172385 C 1.7558208708 -2.2312127623 -2.3456450059 C 2.3588849516 -2.5052030791 -1.3365916063 C 2.7554471389 -2.4877990784 -0.0491857764 C 2.7433922693 -2.2131635547 1.1271608528 C 2.4653494508 -1.6786273503 2.3431195338 C 1.7834024891 -1.0135943076 3.0893267453 18 # ORCA AIMD Position Step 1149, t=1149.00 fs, E_Pot=-685.24258823 Hartree, Unit is Angstrom C 0.9178933498 -0.0658051999 3.5005726748 C 0.1141829809 0.8381785324 3.4104175409 C -0.9425863637 1.6058977619 3.0261148359 C -1.8449075670 2.0702249069 2.3981390176 C -2.4734694048 2.2154323987 1.2059088407 C -2.8521131875 2.2392409821 0.0638415122 C -2.9061956564 1.9174700200 -1.2954843126 C -2.5616752956 1.4336036733 -2.3390731493 C -1.8809155933 0.6784040709 -3.2122459592 C -1.0305980075 -0.1357082259 -3.5810138704 C -0.0507701304 -1.0770411265 -3.6324216296 C 0.8515523106 -1.7443932034 -3.2088269030 C 1.7494650808 -2.2236801409 -2.3531817468 C 2.3619213430 -2.5084191670 -1.3365122403 C 2.7514089979 -2.4967069473 -0.0491813414 C 2.7393661728 -2.2164513966 1.1236513339 C 2.4593047046 -1.6848447618 2.3464257719 C 1.7822251998 -1.0105414329 3.0897254258 18 # ORCA AIMD Position Step 1150, t=1150.00 fs, E_Pot=-685.24270101 Hartree, Unit is Angstrom C 0.9178396446 -0.0687893257 3.5054587094 C 0.1088358133 0.8291292824 3.4147144623 C -0.9418305598 1.6025274831 3.0289547025 C -1.8475810611 2.0785584180 2.4048073471 C -2.4645857176 2.2242781028 1.2139377746 C -2.8486850021 2.2317239809 0.0643755004 C -2.9027376980 1.9197892022 -1.2929640974 C -2.5609023868 1.4336325859 -2.3420542235 C -1.8812609593 0.6776665648 -3.2162458775 C -1.0355598853 -0.1312018491 -3.5881715271 C -0.0421286494 -1.0696783532 -3.6381192940 C 0.8544945965 -1.7411018406 -3.2134485928 C 1.7439772965 -2.2169051016 -2.3598894908 C 2.3646956406 -2.5114265512 -1.3370914011 C 2.7473819821 -2.5057277614 -0.0495615735 C 2.7355883212 -2.2196103558 1.1212712368 C 2.4532830160 -1.6914540061 2.3490146833 C 1.7812064235 -1.0073348308 3.0903342645 18 # ORCA AIMD Position Step 1151, t=1151.00 fs, E_Pot=-685.24278531 Hartree, Unit is Angstrom C 0.9178422611 -0.0715184640 3.5103392911 C 0.1027427398 0.8204034380 3.4192396892 C -0.9396231648 1.5983514119 3.0329197668 C -1.8508285873 2.0871612525 2.4104782276 C -2.4563337366 2.2335507200 1.2218352218 C -2.8453689431 2.2238630371 0.0635297068 C -2.8993317801 1.9227222184 -1.2885408812 C -2.5602590043 1.4337025276 -2.3452521285 C -1.8805720165 0.6759206722 -3.2208070867 C -1.0409308867 -0.1265867499 -3.5953033886 C -0.0351557172 -1.0608838558 -3.6442642916 C 0.8578681042 -1.7381195548 -3.2182153055 C 1.7400180460 -2.2112227273 -2.3648773300 C 2.3667687853 -2.5140406186 -1.3390378746 C 2.7433745835 -2.5148462580 -0.0503865833 C 2.7320159964 -2.2225904893 1.1202600956 C 2.4472785825 -1.6984231465 2.3507962049 C 1.7804723656 -1.0041541467 3.0910643997 18 # ORCA AIMD Position Step 1152, t=1152.00 fs, E_Pot=-685.24281232 Hartree, Unit is Angstrom C 0.9178991153 -0.0740025050 3.5152314538 C 0.0958948629 0.8120633839 3.4239970145 C -0.9364820755 1.5936391346 3.0376952580 C -1.8540711783 2.0957631958 2.4156454132 C -2.4490430030 2.2432229445 1.2287502649 C -2.8419411493 2.2157813726 0.0621139934 C -2.8958199434 1.9259671128 -1.2828170040 C -2.5598508437 1.4339690240 -2.3482922434 C -1.8793152676 0.6736312875 -3.2256649490 C -1.0461014585 -0.1223921990 -3.6025893915 C -0.0299948479 -1.0505716414 -3.6508438769 C 0.8614587013 -1.7352958104 -3.2232903918 C 1.7380114849 -2.2068570305 -2.3675945840 C 2.3678821350 -2.5161498352 -1.3427295636 C 2.7393863683 -2.5240142613 -0.0516154021 C 2.7286152390 -2.2254021556 1.1206473118 C 2.4412549415 -1.7056717329 2.3517639748 C 1.7801461140 -1.0011780032 3.0918140499 18 # ORCA AIMD Position Step 1153, t=1153.00 fs, E_Pot=-685.24286713 Hartree, Unit is Angstrom C 0.9180062547 -0.0762524122 3.5201386908 C 0.0883584412 0.8041053030 3.4290098675 C -0.9330379386 1.5887433519 3.0429045108 C -1.8567017295 2.1040599648 2.4208079159 C -2.4429782708 2.2532361302 1.2339728665 C -2.8382037125 2.2076343796 0.0609046992 C -2.8920362485 1.9291982182 -1.2764909269 C -2.5597647034 1.4345706081 -2.3508022002 C -1.8780300033 0.6713321831 -3.2304979091 C -1.0504855068 -0.1191207241 -3.6102293356 C -0.0265515842 -1.0388492780 -3.6577632560 C 0.8649868999 -1.7324088003 -3.2288283735 C 1.7380938142 -2.2038855784 -2.3678931104 C 2.3679755101 -2.5177290424 -1.3481750875 C 2.7354042741 -2.5331520297 -0.0531205337 C 2.7253627398 -2.2281176535 1.1222488603 C 2.4351555818 -1.7130808129 2.3519858634 C 1.7803314806 -0.9985685183 3.0924802745 18 # ORCA AIMD Position Step 1154, t=1154.00 fs, E_Pot=-685.24305466 Hartree, Unit is Angstrom C 0.9181478369 -0.0782680876 3.5250551459 C 0.0802753638 0.7964596141 3.4343192196 C -0.9299275920 1.5840369179 3.0481728969 C -1.8581962634 2.1117658631 2.4263567844 C -2.4382933771 2.2635207683 1.2370506049 C -2.8340170648 2.1995796334 0.0605392677 C -2.8878367856 1.9321029367 -1.2702606923 C -2.5600519064 1.4356114987 -2.3524625779 C -1.8772224799 0.6695304776 -3.2349855454 C -1.0536349052 -0.1171478459 -3.6183986907 C -0.0245138701 -1.0260067655 -3.6648609587 C 0.8681608045 -1.7292027232 -3.2349421039 C 1.7400933942 -2.2022302746 -2.3660410912 C 2.3671885577 -2.5188402107 -1.3550240128 C 2.7314067610 -2.5421515806 -0.0547021266 C 2.7222461522 -2.2308625702 1.1246942209 C 2.4289135086 -1.7205068045 2.3515868349 C 1.7811080160 -0.9964615567 3.0929744488 18 # ORCA AIMD Position Step 1155, t=1155.00 fs, E_Pot=-685.24332013 Hartree, Unit is Angstrom C 0.9182878974 -0.0800319650 3.5299627687 C 0.0718539445 0.7889952099 3.4399773930 C -0.9277121198 1.5798651040 3.0531816898 C -1.8581948987 2.1186593307 2.4325046987 C -2.4350136772 2.2739890870 1.2378453517 C -2.8293056056 2.1917697451 0.0614545997 C -2.8831175352 1.9344226348 -1.2647304174 C -2.5607233775 1.4371448468 -2.3530495838 C -1.8772536936 0.6685943731 -3.2388767092 C -1.0553462684 -0.1166256041 -3.6272014575 C -0.0234067006 -1.0124732470 -3.6719406619 C 0.8707361901 -1.7254347494 -3.2416718043 C 1.7435565246 -2.2016601482 -2.3626854975 C 2.3658363013 -2.5196270175 -1.3626183716 C 2.7273700235 -2.5508884699 -0.0561231253 C 2.7192613267 -2.2338008257 1.1274821708 C 2.4224639564 -1.7277969932 2.3507351018 C 1.7825197670 -0.9949565125 3.0932304000 18 # ORCA AIMD Position Step 1156, t=1156.00 fs, E_Pot=-685.24345405 Hartree, Unit is Angstrom C 0.9183800426 -0.0815208202 3.5348328505 C 0.0633349112 0.7815532286 3.4460395284 C -0.9268181661 1.5765021176 3.0576983356 C -1.8565335108 2.1246061626 2.4392529730 C -2.4330304376 2.2845469761 1.2365552730 C -2.8240649892 2.1843326656 0.0638359837 C -2.8778255678 1.9359755816 -1.2603390412 C -2.5617481882 1.4391669709 -2.3524536194 C -1.8782725393 0.6686858846 -3.2420318662 C -1.0557110167 -0.1174334218 -3.6366396791 C -0.0226711785 -0.9987507123 -3.6788036211 C 0.8725576680 -1.7209123727 -3.2489773738 C 1.7478177035 -2.2018247258 -2.3587632086 C 2.3643629752 -2.5203016129 -1.3700805444 C 2.7232685732 -2.5592386216 -0.0571566637 C 2.7164124932 -2.2371096162 1.1300732589 C 2.4157549466 -1.7348065719 2.3496083332 C 1.7845704289 -0.9941091804 3.0932148998 18 # ORCA AIMD Position Step 1157, t=1157.00 fs, E_Pot=-685.24330529 Hartree, Unit is Angstrom C 0.9183708880 -0.0827097846 3.5396278792 C 0.0549626474 0.7739666097 3.4525556093 C -0.9275032955 1.5741242666 3.0615975384 C -1.8532446870 2.1295740350 2.4464103573 C -2.4321229104 2.2951018395 1.2336713761 C -2.8183540004 2.1773627630 0.0676126810 C -2.8719591825 1.9366706775 -1.2573168954 C -2.5630569249 1.4416154681 -2.3506923311 C -1.8801961396 0.6697408538 -3.2444442484 C -1.0551204224 -0.1191762392 -3.6466036123 C -0.0217301660 -0.9853582187 -3.6852815131 C 0.8735739400 -1.7155158026 -3.2567473118 C 1.7521085883 -2.2023092342 -2.3553506176 C 2.3632694215 -2.5211119646 -1.3764543326 C 2.7190837899 -2.5670932452 -0.0576110793 C 2.7137059304 -2.2409552238 1.1319663102 C 2.4087547158 -1.7414165733 2.3483682508 C 1.7872209854 -0.9939292522 3.0929294868 18 # ORCA AIMD Position Step 1158, t=1158.00 fs, E_Pot=-685.24296872 Hartree, Unit is Angstrom C 0.9182136339 -0.0835853398 3.5443062503 C 0.0469442969 0.7660981205 3.4595589615 C -0.9298305999 1.5727830960 3.0648726346 C -1.8485366745 2.1336313760 2.4536318674 C -2.4319909606 2.3055752465 1.2299073936 C -2.8122859910 2.1709130218 0.0724687801 C -2.8655643181 1.9365078534 -1.2556648719 C -2.5645457662 1.4443729392 -2.3479111653 C -1.8827555927 0.6715123789 -3.2462210524 C -1.0541877714 -0.1212580643 -3.6568958635 C -0.0200616179 -0.9727673695 -3.6912575423 C 0.8738386363 -1.7092094833 -3.2648178482 C 1.7557003162 -2.2027083817 -2.3534635960 C 2.3630074232 -2.5222931348 -1.3808908898 C 2.7148062422 -2.5743707806 -0.0573553654 C 2.7111458339 -2.2454719672 1.1327748768 C 2.4014621421 -1.7475514744 2.3471305416 C 1.7903906216 -0.9943765021 3.0924165460 18 # ORCA AIMD Position Step 1159, t=1159.00 fs, E_Pot=-685.24269423 Hartree, Unit is Angstrom C 0.9178846848 -0.0841608218 3.5488244124 C 0.0394108135 0.7578752403 3.4670561922 C -0.9336546582 1.5723883872 3.0676420534 C -1.8427675299 2.1369434182 2.4604638021 C -2.4322913119 2.3159105477 1.2261102055 C -2.8060141084 2.1649954528 0.0778888833 C -2.8587297552 1.9355719985 -1.2551566083 C -2.5660805029 1.4472692427 -2.3443843578 C -1.8855807690 0.6736515334 -3.2475412262 C -1.0536166189 -0.1230041361 -3.6672718537 C -0.0172738717 -0.9613371372 -3.6966800965 C 0.8735047237 -1.7020460066 -3.2729917372 C 1.7580526095 -2.2027066553 -2.3538377830 C 2.3638623295 -2.5240071663 -1.3828459989 C 2.7104379268 -2.5810269978 -0.0563433415 C 2.7087279355 -2.2507414976 1.1322902744 C 2.3939155117 -1.7531925808 2.3459364946 C 1.7939570387 -0.9953600385 3.0917602848 18 # ORCA AIMD Position Step 1160, t=1160.00 fs, E_Pot=-685.24258515 Hartree, Unit is Angstrom C 0.9173970936 -0.0844870056 3.5531381984 C 0.0324007372 0.7493070897 3.4750219876 C -0.9386360053 1.5727124075 3.0701402783 C -1.8364057148 2.1397560890 2.4663984116 C -2.4326824956 2.3260745090 1.2231402175 C -2.7997092827 2.1595912127 0.0832529650 C -2.8515769570 1.9340164114 -1.2553807073 C -2.5675038725 1.4500894591 -2.3405011716 C -1.8882891624 0.6757948700 -3.2486044505 C -1.0540637508 -0.1237845317 -3.6774821464 C -0.0131667733 -0.9512661333 -3.7015666762 C 0.8728124309 -1.6941648633 -3.2810533076 C 1.7589257628 -2.2021428356 -2.3567578742 C 2.3658598931 -2.5262920844 -1.3822396084 C 2.7059937331 -2.5870586527 -0.0546246127 C 2.7064378881 -2.2567812469 1.1305173836 C 2.3861921708 -1.7583778466 2.3447454087 C 1.7977616720 -0.9967434172 3.0910811016 18 # ORCA AIMD Position Step 1161, t=1161.00 fs, E_Pot=-685.24246380 Hartree, Unit is Angstrom C 0.9168097014 -0.0846583749 3.5572050926 C 0.0258531801 0.7404940171 3.4833990160 C -0.9442852619 1.5734136978 3.0726918989 C -1.8299804013 2.1423693586 2.4709245710 C -2.4328668819 2.3360496364 1.2217521324 C -2.7935299523 2.1546666091 0.0879520828 C -2.8442463648 1.9320391579 -1.2558020229 C -2.5686470659 1.4525898893 -2.3367323387 C -1.8905651354 0.6776403393 -3.2495863845 C -1.0560103082 -0.1231269092 -3.6873124136 C -0.0077775937 -0.9425566245 -3.7060020853 C 0.8720768854 -1.6857840758 -3.2887778065 C 1.7584091465 -2.2010307127 -2.3620113812 C 2.3687468697 -2.5290461515 -1.3794869831 C 2.7014987347 -2.5925054075 -0.0523557576 C 2.7042485141 -2.2635387295 1.1276850960 C 2.3784043496 -1.7631975575 2.3434359863 C 1.8016208647 -0.9983553692 3.0905264216 18 # ORCA AIMD Position Step 1162, t=1162.00 fs, E_Pot=-685.24208877 Hartree, Unit is Angstrom C 0.9162232771 -0.0848069727 3.5609857793 C 0.0196304909 0.7316037485 3.4921081723 C -0.9500445664 1.5740915050 3.0756640273 C -1.8240128027 2.1450969272 2.4735877238 C -2.4326315238 2.3458214921 1.2224676292 C -2.7875882206 2.1501958128 0.0915330292 C -2.8368769911 1.9298489742 -1.2558606181 C -2.5693483485 1.4545242440 -2.3335733833 C -1.8922093184 0.6789976554 -3.2506052081 C -1.0596846040 -0.1207829962 -3.6966118458 C -0.0013872208 -0.9350093223 -3.7101285434 C 0.8716690057 -1.6771857843 -3.2959403905 C 1.7568664948 -2.1995337989 -2.3689713286 C 2.3720449314 -2.5320515097 -1.3754096028 C 2.6969843442 -2.5974480355 -0.0497967386 C 2.7021224716 -2.2708999598 1.1242217700 C 2.3706810112 -1.7677730580 2.3418353276 C 1.8053423042 -1.0000090558 3.0902514959 18 # ORCA AIMD Position Step 1163, t=1163.00 fs, E_Pot=-685.24145106 Hartree, Unit is Angstrom C 0.9157636584 -0.0850844152 3.5644474974 C 0.0135484848 0.7228406823 3.5010616708 C -0.9553964361 1.5743596319 3.0793986498 C -1.8189259081 2.1482090728 2.4740589838 C -2.4318766058 2.3553642122 1.2254826346 C -2.7819232824 2.1461825859 0.0938055260 C -2.8295849229 1.9276262373 -1.2550743813 C -2.5694749161 1.4556813060 -2.3314627199 C -1.8931646946 0.6798120268 -3.2517060477 C -1.0650311252 -0.1167528612 -3.7053108761 C 0.0055194207 -0.9282565207 -3.7141276817 C 0.8719800409 -1.6686835161 -3.3023304341 C 1.7548188055 -2.1979057072 -2.3767775146 C 2.3751660813 -2.5350303783 -1.3710386549 C 2.6924817647 -2.6019993389 -0.0472927529 C 2.7000155849 -2.2787080284 1.1206944002 C 2.3631464665 -1.7722300109 2.3397579403 C 1.8087496749 -1.0015312770 3.0903942365 18 # ORCA AIMD Position Step 1164, t=1164.00 fs, E_Pot=-685.24081160 Hartree, Unit is Angstrom C 0.9155555827 -0.0856364435 3.5675651971 C 0.0074192816 0.7144070435 3.5101758894 C -0.9599748454 1.5739268253 3.0841381311 C -1.8149537980 2.1518695809 2.4722032524 C -2.4306248357 2.3646287911 1.2306315978 C -2.7764939700 2.1426754531 0.0948896568 C -2.8224453522 1.9254862472 -1.2531369900 C -2.5689435178 1.4559225344 -2.3306973055 C -1.8935194127 0.6801665312 -3.2528576278 C -1.0717321961 -0.1112658728 -3.7134263643 C 0.0123413050 -0.9218368212 -3.7181918118 C 0.8733723039 -1.6605782958 -3.3077695905 C 1.7528184896 -2.1964228164 -2.3845317551 C 2.3775320884 -2.5377044014 -1.3674051364 C 2.6880171107 -2.6062875871 -0.0452359350 C 2.6978824028 -2.2867903662 1.1177185875 C 2.3558970411 -1.7766655625 2.3370532481 C 1.8117052140 -1.0027920907 3.0910496641 18 # ORCA AIMD Position Step 1165, t=1165.00 fs, E_Pot=-685.24047486 Hartree, Unit is Angstrom C 0.9156929446 -0.0865765481 3.5703217375 C 0.0010934406 0.7064683026 3.5193784538 C -0.9636416175 1.5726577426 3.0899677823 C -1.8120811236 2.1560881908 2.4681274625 C -2.4290070390 2.3735403979 1.2374253500 C -2.7711944665 2.1397698424 0.0951812291 C -2.8154828192 1.9234558683 -1.2499809384 C -2.5677352478 1.4552096597 -2.3313678246 C -1.8934883604 0.6802647186 -3.2539610925 C -1.0792644879 -0.1047325538 -3.7210556488 C 0.0184777260 -0.9152927367 -3.7224870402 C 0.8761169315 -1.6531063422 -3.3121337448 C 1.7513512138 -2.1953317332 -2.3914483901 C 2.3786645904 -2.5398397638 -1.3653748513 C 2.6836087566 -2.6104328110 -0.0440070362 C 2.6956824690 -2.2949883455 1.1158511346 C 2.3489839701 -1.7811187900 2.3336469272 C 1.8141261882 -1.0037289369 3.0922488474 18 # ORCA AIMD Position Step 1166, t=1166.00 fs, E_Pot=-685.24055984 Hartree, Unit is Angstrom C 0.9162126246 -0.0879634025 3.5727082333 C -0.0055068701 0.6991279670 3.5286103338 C -0.9665009997 1.5705929097 3.0967952323 C -1.8100393054 2.1607083786 2.4621897076 C -2.4272292251 2.3820080449 1.2451488733 C -2.7658869030 2.1375941686 0.0952499091 C -2.8086731396 1.9214696048 -1.2457887845 C -2.5658991672 1.4536145381 -2.3333344185 C -1.8933759117 0.6803947087 -3.2548698554 C -1.0869810104 -0.0976779317 -3.7283582601 C 0.0234491182 -0.9082727453 -3.7271152155 C 0.8803321299 -1.6463869042 -3.3153783584 C 1.7507749415 -2.1948119974 -2.3969495884 C 2.3782389572 -2.5412745196 -1.3655401198 C 2.6792653192 -2.6145231296 -0.0439067615 C 2.6933853586 -2.3031857008 1.1154798094 C 2.3424057459 -1.7855535761 2.3295694903 C 1.8159910699 -1.0043572384 3.0939487104 18 # ORCA AIMD Position Step 1167, t=1167.00 fs, E_Pot=-685.24093700 Hartree, Unit is Angstrom C 0.9170827675 -0.0897921531 3.5747239530 C -0.0123762569 0.6924203196 3.5378230328 C -0.9688473271 1.5679192736 3.1043771526 C -1.8083633169 2.1654386787 2.4549558344 C -2.4255309348 2.3899412543 1.2529949395 C -2.7604367497 2.1362847522 0.0956977029 C -2.8019565096 1.9193892589 -1.2409383998 C -2.5635420380 1.4513071267 -2.3362513689 C -1.8935211997 0.6808743224 -3.2554230562 C -1.0942018185 -0.0906631153 -3.7355279132 C 0.0269844158 -0.9006017984 -3.7320869373 C 0.8859464254 -1.6403885094 -3.3175497519 C 1.7512806803 -2.1949519299 -2.4007268119 C 2.3761127852 -2.5419346407 -1.3681537485 C 2.6749860706 -2.6185947151 -0.0450972897 C 2.6909715883 -2.3113300771 1.1167395466 C 2.3361126391 -1.7898594798 2.3249587377 C 1.8173317031 -1.0047647175 3.0960372378 18 # ORCA AIMD Position Step 1168, t=1168.00 fs, E_Pot=-685.24132036 Hartree, Unit is Angstrom C 0.9181939379 -0.0919899799 3.5763761533 C -0.0194289535 0.6863127377 3.5469758444 C -0.9710759972 1.5649113181 3.1123753488 C -1.8064827464 2.1699084376 2.4471242354 C -2.4241454541 2.3972710313 1.2601924999 C -2.7547414318 2.1359577284 0.0970224468 C -2.7952549819 1.9170421739 -1.2358986675 C -2.5608190888 1.4485317358 -2.3396266606 C -1.8942172853 0.6819746435 -3.2554982323 C -1.1003125613 -0.0842006746 -3.7427563209 C 0.0290687244 -0.8923151534 -3.7373065678 C 0.8926893220 -1.6349181494 -3.3187863615 C 1.7528721345 -2.1957327320 -2.4027747924 C 2.3723325595 -2.5418410028 -1.3731158353 C 2.6707635386 -2.6226268712 -0.0475593357 C 2.6884337169 -2.3194426641 1.1194759222 C 2.3300194154 -1.7938722980 2.3200403129 C 1.8182204952 -1.0050911497 3.0983557334 18 # ORCA AIMD Position Step 1169, t=1169.00 fs, E_Pot=-685.24139706 Hartree, Unit is Angstrom C 0.9193776404 -0.0944320547 3.5776822281 C -0.0265097015 0.6807113125 3.5560374781 C -0.9735959894 1.5618713328 3.1204237182 C -1.8038316780 2.1737409984 2.4394186429 C -2.4232616035 2.4039600175 1.2661172054 C -2.7487484190 2.1366896081 0.0995365254 C -2.7884865495 1.9142529020 -1.2311439543 C -2.5579063633 1.4455640765 -2.3429062244 C -1.8956410963 0.6838535594 -3.2550481493 C -1.1048705138 -0.0786593603 -3.7501854453 C 0.0299116504 -0.8836210375 -3.7426006342 C 0.9001480723 -1.6296699269 -3.3192991483 C 1.7553867128 -2.1970375080 -2.4033568565 C 2.3671157143 -2.5411026690 -1.3799964105 C 2.6665802569 -2.6265500499 -0.0511256709 C 2.6857758651 -2.3276110598 1.1232725059 C 2.3240150483 -1.7973924534 2.3151073694 C 1.8187527329 -1.0055076633 3.1007162578 18 # ORCA AIMD Position Step 1170, t=1170.00 fs, E_Pot=-685.24094171 Hartree, Unit is Angstrom C 0.9204214214 -0.0969584006 3.5786673040 C -0.0334312747 0.6754927459 3.5649778977 C -0.9767410829 1.5590574998 3.1281959515 C -1.7999343582 2.1766119497 2.4324889016 C -2.4229982206 2.4100069092 1.2703699582 C -2.7424582151 2.1385024339 0.1032936752 C -2.7815840393 1.9108853945 -1.2270301712 C -2.5549855849 1.4426812066 -2.3455490704 C -1.8977956479 0.6864978703 -3.2541484611 C -1.1076527492 -0.0742162946 -3.7578741431 C 0.0298958278 -0.8748567650 -3.7477383075 C 0.9078264438 -1.6242666078 -3.3193362739 C 1.7584869639 -2.1986443494 -2.4030238827 C 2.3608420545 -2.5399183674 -1.3880653299 C 2.6624129396 -2.6302597881 -0.0554939740 C 2.6830059189 -2.3359690279 1.1275241734 C 2.3179938059 -1.8002334428 2.3104542590 C 1.8190194682 -1.0061751901 3.1029431626 18 # ORCA AIMD Position Step 1171, t=1171.00 fs, E_Pot=-685.23993196 Hartree, Unit is Angstrom C 0.9210895234 -0.0993914966 3.5793622428 C -0.0399950715 0.6705196475 3.5737689435 C -0.9807271564 1.5566475812 3.1354485689 C -1.7944663429 2.1782906889 2.4268293145 C -2.4233839918 2.4154435550 1.2728191928 C -2.7359222992 2.1413624422 0.1080973280 C -2.7745034231 1.9068616091 -1.2237521684 C -2.5522233008 1.4401276418 -2.3470929603 C -1.9004968423 0.6897122489 -3.2530045862 C -1.1086850383 -0.0708307113 -3.7657783422 C 0.0294964700 -0.8664148578 -3.7524749136 C 0.9152245614 -1.6183277112 -3.3191482578 C 1.7617087531 -2.2002538047 -2.4025363010 C 2.3540053111 -2.5385537945 -1.3963918065 C 2.6582353520 -2.6336405644 -0.0602917745 C 2.6801313166 -2.3446661685 1.1315505127 C 2.3118697354 -1.8022478185 2.3063359844 C 1.8190941248 -1.0072256069 3.1048944800 18 # ORCA AIMD Position Step 1172, t=1172.00 fs, E_Pot=-685.23866551 Hartree, Unit is Angstrom C 0.9211554143 -0.1015631612 3.5798025893 C -0.0460207935 0.6656656376 3.5823827986 C -0.9856316134 1.5547167265 3.1420478118 C -1.7872878177 2.1786659402 2.4227235678 C -2.4243509163 2.4203241680 1.2736113179 C -2.7292321801 2.1451845634 0.1135270870 C -2.7672288176 1.9021689388 -1.2213254133 C -2.5497556302 1.4380962136 -2.3471917375 C -1.9034076364 0.6931520432 -3.2519304678 C -1.1081994223 -0.0682777339 -3.7737600466 C 0.0291915197 -0.8586723485 -3.7565891866 C 0.9219032604 -1.6115222550 -3.3189586658 C 1.7645315692 -2.2015291291 -2.4027541754 C 2.3471464830 -2.5373074852 -1.4039658550 C 2.6540204931 -2.6365851712 -0.0651397477 C 2.6771507047 -2.3538377002 1.1347033993 C 2.3055930604 -1.8033509082 2.3029298276 C 1.8190181582 -1.0087428944 3.1064751870 18 # ORCA AIMD Position Step 1173, t=1173.00 fs, E_Pot=-685.23770072 Hartree, Unit is Angstrom C 0.9204227740 -0.1033316413 3.5800249079 C -0.0513671496 0.6608343832 3.5907877979 C -0.9913856931 1.5532275290 3.1479805787 C -1.7784538560 2.1777512545 2.4202249224 C -2.4257383012 2.4247174567 1.2731457219 C -2.7225094375 2.1498425810 0.1190023520 C -2.7597752015 1.8968617044 -1.2196005357 C -2.5476710618 1.4367034822 -2.3456568389 C -1.9061072969 0.6963948643 -3.2512934167 C -1.1065669587 -0.0662096781 -3.7816145341 C 0.0293973489 -0.8519428861 -3.7599087622 C 0.9275247610 -1.6036045740 -3.3189450316 C 1.7664721805 -2.2021516393 -2.4044861535 C 2.3407620316 -2.5364623124 -1.4098705080 C 2.6497447863 -2.6390108501 -0.0696929432 C 2.6740492530 -2.3635739990 1.1364655021 C 2.2991637361 -1.8035405873 2.3002999776 C 1.8187933124 -1.0107500068 3.1076492665 18 # ORCA AIMD Position Step 1174, t=1174.00 fs, E_Pot=-685.23757003 Hartree, Unit is Angstrom C 0.9187451140 -0.1045950923 3.5800657734 C -0.0559434121 0.6559731348 3.5989461947 C -0.9977795254 1.5520328936 3.1533541062 C -1.7682068867 2.1756830502 2.4191709718 C -2.4273148627 2.4286947931 1.2720013333 C -2.7158933005 2.1551820861 0.1238586482 C -2.7521897885 1.8910583624 -1.2182866148 C -2.5460019757 1.4359766169 -2.3424773688 C -1.9081670241 0.6990165377 -3.2514545966 C -1.1042140539 -0.0642355290 -3.7891067362 C 0.0304166771 -0.8464407680 -3.7623277139 C 0.9318677047 -1.5944326003 -3.3192358895 C 1.7671973408 -2.2018886618 -2.4082989168 C 2.3352045287 -2.5362261796 -1.4134690681 C 2.6453927634 -2.6408674464 -0.0736701798 C 2.6707964595 -2.3738977521 1.1365124125 C 2.2926392440 -1.8029046236 2.2983853489 C 1.8183811621 -1.0132074815 3.1084385962 18 # ORCA AIMD Position Step 1175, t=1175.00 fs, E_Pot=-685.23836881 Hartree, Unit is Angstrom C 0.9160545182 -0.1053133779 3.5799568459 C -0.0597275361 0.6510918718 3.6068098484 C -1.0044696886 1.5508811994 3.1583899204 C -1.7569602454 2.1727126251 2.4192103507 C -2.4288092477 2.4323182541 1.2708447517 C -2.7095245428 2.1610373083 0.1274450005 C -2.7445529349 1.8849349981 -1.2169907145 C -2.5447095936 1.4358368949 -2.3378454799 C -1.9092327025 0.7006713360 -3.2526970903 C -1.1015412181 -0.0619966787 -3.7960066296 C 0.0323946512 -0.8422526392 -3.7638194753 C 0.9348426899 -1.5839869976 -3.3199005389 C 1.7666074178 -2.2006480805 -2.4143660546 C 2.3306038109 -2.5366821447 -1.4145574049 C 2.6409623500 -2.6421425272 -0.0768799812 C 2.6673457725 -2.3847472464 1.1347595016 C 2.2861380129 -1.8016208324 2.2969973662 C 1.8177008880 -1.0160097449 3.1089209981 18 # ORCA AIMD Position Step 1176, t=1176.00 fs, E_Pot=-685.23967200 Hartree, Unit is Angstrom C 0.9123935903 -0.1055346436 3.5797195678 C -0.0628022991 0.6462901663 3.6143176318 C -1.0109911995 1.5494208309 3.1634180455 C -1.7452606828 2.1691894965 2.4198456347 C -2.4299496870 2.4356272404 1.2703097891 C -2.7035220894 2.1672469914 0.1292049088 C -2.7369747314 1.8787217400 -1.2152212783 C -2.5436854318 1.4361004965 -2.3321562720 C -1.9090861360 0.7011525371 -3.2551771346 C -1.0988235687 -0.0592469195 -3.8021250261 C 0.0352486537 -0.8392936454 -3.7644560412 C 0.9365131461 -1.5723849582 -3.3209411083 C 1.7648719551 -2.1985068280 -2.4223982819 C 2.3268433290 -2.5377654629 -1.4134077746 C 2.6364595931 -2.6428671709 -0.0792749562 C 2.6636370532 -2.3959685292 1.1313949640 C 2.2798320465 -1.7999509488 2.2958310302 C 1.8166317972 -1.0189860839 3.1092264287 18 # ORCA AIMD Position Step 1177, t=1177.00 fs, E_Pot=-685.24068690 Hartree, Unit is Angstrom C 0.9078862215 -0.1053676760 3.5793719518 C -0.0652878656 0.6416876958 3.6214237217 C -1.0168833405 1.5473016713 3.1687977129 C -1.7336856108 2.1654919303 2.4205378563 C -2.4305132605 2.4386327540 1.2708467623 C -2.6979596023 2.1737045135 0.1288959514 C -2.7295651460 1.8726368309 -1.2125864772 C -2.5427600119 1.4364966780 -2.3259494132 C -1.9076767490 0.7004315615 -3.2588735249 C -1.0962570254 -0.0558295920 -3.8073447971 C 0.0387736625 -0.8373708705 -3.7643793568 C 0.9370794556 -1.5598595207 -3.3222930520 C 1.7623639587 -2.1956739682 -2.4317381586 C 2.3235926381 -2.5392816603 -1.4107477498 C 2.6319042532 -2.6431086331 -0.0808677559 C 2.6596110303 -2.4073548893 1.1267937838 C 2.2739019853 -1.7981825302 2.2945460827 C 1.8150475513 -1.0219516545 3.1094928215 18 # ORCA AIMD Position Step 1178, t=1178.00 fs, E_Pot=-685.24088848 Hartree, Unit is Angstrom C 0.9027616285 -0.1050088987 3.5789204425 C -0.0674004911 0.6374704743 3.6280903913 C -1.0217093238 1.5441816093 3.1748859393 C -1.7227706021 2.1619839840 2.4207757653 C -2.4303528649 2.4413063788 1.2726480572 C -2.6928440149 2.1803606559 0.1265614999 C -2.7224288999 1.8668874150 -1.2087357273 C -2.5417268165 1.4367108014 -2.3198335936 C -1.9051349391 0.6986543812 -3.2636138635 C -1.0938407828 -0.0517555278 -3.8116362675 C 0.0425401678 -0.8361183070 -3.7638266475 C 0.9368997745 -1.5467590848 -3.3238148525 C 1.7595784023 -2.1924449299 -2.4415066094 C 2.3204068036 -2.5409585532 -1.4075295215 C 2.6273146110 -2.6429686563 -0.0818361658 C 2.6552027160 -2.4186567929 1.1215287982 C 2.2685236659 -1.7966087895 2.2927900699 C 1.8128161209 -1.0247160049 3.1098550219 18 # ORCA AIMD Position Step 1179, t=1179.00 fs, E_Pot=-685.24022720 Hartree, Unit is Angstrom C 0.8973094952 -0.1047035697 3.5783643046 C -0.0693915916 0.6338363394 3.6343038725 C -1.0251695231 1.5398270300 3.1819397266 C -1.7129105232 2.1589333276 2.4201853892 C -2.4294092270 2.4435858796 1.2756152209 C -2.6881166018 2.1872393667 0.1225837596 C -2.7156437958 1.8616191289 -1.2034921136 C -2.5403779981 1.4364366426 -2.3143765192 C -1.9017384500 0.6961132443 -3.2690965109 C -1.0914254296 -0.0471702066 -3.8150586378 C 0.0459856901 -0.8350627922 -3.7630947446 C 0.9364506882 -1.5335086357 -3.3253024420 C 1.7570141976 -2.1891271478 -2.4508009018 C 2.3168269777 -2.5425084856 -1.4047455466 C 2.6227029274 -2.6425700766 -0.0824693964 C 2.6503564225 -2.4296186948 1.1162683132 C 2.2638282616 -1.7954677942 2.2902762272 C 1.8098328540 -1.0271364217 3.1103992718 18 # ORCA AIMD Position Step 1180, t=1180.00 fs, E_Pot=-685.23912529 Hartree, Unit is Angstrom C 0.8918401152 -0.1047158375 3.5776997867 C -0.0715045676 0.6309641679 3.6400766591 C -1.0271681544 1.5341764610 3.1900402901 C -1.7042954517 2.1564546624 2.4186074850 C -2.4277005323 2.4453867139 1.2794063551 C -2.6836691805 2.1944262576 0.1176161826 C -2.7092507183 1.8568880791 -1.1969124160 C -2.5385335238 1.4354274053 -2.3099992686 C -1.8978783388 0.6932061994 -3.2749336585 C -1.0887457850 -0.0423210089 -3.8177485363 C 0.0485031097 -0.8336952403 -3.7625018903 C 0.9362677176 -1.5205645096 -3.3265156428 C 1.7550871444 -2.1859812991 -2.4588488021 C 2.3124647159 -2.5436772210 -1.4032518314 C 2.6180733384 -2.6420385982 -0.0831301983 C 2.6450250985 -2.4400073763 1.1116853573 C 2.2598795519 -1.7949051004 2.2868344442 C 1.8060438238 -1.0291497830 3.1111301111 18 # ORCA AIMD Position Step 1181, t=1181.00 fs, E_Pot=-685.23817284 Hartree, Unit is Angstrom C 0.8866376788 -0.1052890836 3.5769245265 C -0.0739274451 0.6289770073 3.6454440535 C -1.0278370995 1.5273712935 3.1990559383 C -1.6968964671 2.1544860345 2.4161276134 C -2.4252968344 2.4466228722 1.2835352312 C -2.6793714820 2.2020412021 0.1124657810 C -2.7032518300 1.8526540723 -1.1893099223 C -2.5360623879 1.4335287217 -2.3069078574 C -1.8940031612 0.6903817900 -3.2807007187 C -1.0854819841 -0.0375082324 -3.8198974323 C 0.0495562449 -0.8315625944 -3.7623402220 C 0.9368559128 -1.5083482020 -3.3272188577 C 1.7540740212 -2.1831821130 -2.4651078049 C 2.3070601885 -2.5442804102 -1.4036448823 C 2.6134185170 -2.6414864470 -0.0841924972 C 2.6391788653 -2.4496296867 1.1083548220 C 2.2566615064 -1.7949518681 2.2824413108 C 1.8014602077 -1.0307936167 3.1119565193 18 # ORCA AIMD Position Step 1182, t=1182.00 fs, E_Pot=-685.23783647 Hartree, Unit is Angstrom C 0.8819173942 -0.1066079198 3.5760414059 C -0.0767464774 0.6279109961 3.6504594711 C -1.0275065409 1.5197400297 3.2086568725 C -1.6905067289 2.1528140860 2.4130458705 C -2.4222909679 2.4472246719 1.2874889447 C -2.6750984213 2.2102069412 0.1079570706 C -2.6976167036 1.8487913374 -1.1812205205 C -2.5328923994 1.4306893278 -2.3050822221 C -1.8905525764 0.6880744343 -3.2859915499 C -1.0813402841 -0.0330211300 -3.8217123996 C 0.0488011611 -0.8283633873 -3.7628179978 C 0.9385925936 -1.4971762432 -3.3272352600 C 1.7540895879 -2.1807987923 -2.4693140953 C 2.3005101415 -2.5442232661 -1.4061941924 C 2.6087198611 -2.6409985826 -0.0859696316 C 2.6328073293 -2.4583469198 1.1066621455 C 2.2540833471 -1.7955285311 2.2772190573 C 1.7961595306 -1.0321991575 3.1126971623 18 # ORCA AIMD Position Step 1183, t=1183.00 fs, E_Pot=-685.23818485 Hartree, Unit is Angstrom C 0.8777972808 -0.1087704262 3.5750644324 C -0.0799187583 0.6276962502 3.6551888558 C -1.0266415078 1.5117447447 3.2183744453 C -1.6848168038 2.1511322779 2.4097978729 C -2.4187710593 2.4471508923 1.2908310154 C -2.6707523351 2.2190185742 0.1048008215 C -2.6922958977 1.8451209504 -1.1733137004 C -2.5290088994 1.4269539947 -2.3043111689 C -1.8878864719 0.6866364033 -3.2904709910 C -1.0761379946 -0.0290661514 -3.8233747355 C 0.0461852119 -0.8240213128 -3.7640192111 C 0.9416429185 -1.4872070734 -3.3264924000 C 1.7550848105 -2.1787915783 -2.4714947488 C 2.2928777583 -2.5435106256 -1.4108194010 C 2.6039486114 -2.6406217927 -0.0886468502 C 2.6259209350 -2.4660826769 1.1067358236 C 2.2519950143 -1.7964672267 2.2714101917 C 1.7902798064 -1.0335687441 3.1131067758 18 # ORCA AIMD Position Step 1184, t=1184.00 fs, E_Pot=-685.23884145 Hartree, Unit is Angstrom C 0.8742853487 -0.1117802332 3.5740161695 C -0.0832658592 0.6281525770 3.6597042234 C -1.0257583799 1.5039054308 3.2276857437 C -1.6794975539 2.1491151484 2.4068586521 C -2.4147979725 2.4463929523 1.2932812086 C -2.6662765805 2.2285170486 0.1034761241 C -2.6872328920 1.8414523066 -1.1662704856 C -2.5244444282 1.4224386823 -2.3042548510 C -1.8862283981 0.6862822944 -3.2939208474 C -1.0698756346 -0.0257032630 -3.8250033544 C 0.0420016449 -0.8187176362 -3.7658865423 C 0.9459173903 -1.4784165783 -3.3250378971 C 1.7568509414 -2.1770118095 -2.4719685778 C 2.2843869450 -2.5422493701 -1.4170961494 C 2.5990739389 -2.6403645713 -0.0922394914 C 2.6185505009 -2.4728247494 1.1084172778 C 2.2502134803 -1.7975454970 2.2653426956 C 1.7839895372 -1.0351353535 3.1129139781 18 # ORCA AIMD Position Step 1185, t=1185.00 fs, E_Pot=-685.23917407 Hartree, Unit is Angstrom C 0.8712885568 -0.1155549733 3.5729288782 C -0.0865027729 0.6290129864 3.6640777970 C -1.0253428956 1.4967210510 3.2360996447 C -1.6742696428 2.1464819190 2.4046509721 C -2.4103893799 2.4449736406 1.2947623169 C -2.6616597201 2.2386740223 0.1041484597 C -2.6823724528 1.8376250704 -1.1606515251 C -2.5192667530 1.4173039830 -2.3045168578 C -1.8856235668 0.6870578836 -3.2962712619 C -1.0627735317 -0.0228149519 -3.8266313817 C 0.0368549963 -0.8128621913 -3.7682375521 C 0.9510988312 -1.4706152292 -3.3230337203 C 1.7590450595 -2.1752148635 -2.4713168369 C 2.2753985787 -2.5406421030 -1.4243003609 C 2.5940616973 -2.6402018433 -0.0965873901 C 2.6107418074 -2.4786212025 1.1112833572 C 2.2485488303 -1.7985292313 2.2593736156 C 1.7774606987 -1.0371221194 3.1118667420 18 # ORCA AIMD Position Step 1186, t=1186.00 fs, E_Pot=-685.23872598 Hartree, Unit is Angstrom C 0.8686410456 -0.1199521953 3.5718399668 C -0.0892925557 0.6299668322 3.6683766221 C -1.0257845176 1.4905988826 3.2432289833 C -1.6689500721 2.1430365576 2.4034791831 C -2.4055097849 2.4429416737 1.2954061002 C -2.6569314544 2.2493894963 0.1066453900 C -2.6776654970 1.8335455118 -1.1568022664 C -2.5135649516 1.4117264851 -2.3047063135 C -1.8859407170 0.6888415572 -3.2976025491 C -1.0552512330 -0.0201125755 -3.8282075367 C 0.0315551066 -0.8070069539 -3.7708128367 C 0.9567249809 -1.4635068189 -3.3207168271 C 1.7612373667 -2.1730897502 -2.4703082213 C 2.2663620649 -2.5389624705 -1.4315064393 C 2.5888740184 -2.6400857453 -0.1013899270 C 2.6025470996 -2.4835688762 1.1147220798 C 2.2468260988 -1.7992126628 2.2538347155 C 1.7708438828 -1.0397091654 3.1097692928 18 # ORCA AIMD Position Step 1187, t=1187.00 fs, E_Pot=-685.23760572 Hartree, Unit is Angstrom C 0.8661391967 -0.1247994955 3.5707880779 C -0.0913048678 0.6307077753 3.6726550609 C -1.0273270797 1.4858027194 3.2488384133 C -1.6634727305 2.1386905714 2.4034951872 C -2.4000753219 2.4403627316 1.2955208598 C -2.6521528795 2.2605018953 0.1104944865 C -2.6730740497 1.8292023265 -1.1548159996 C -2.5074378394 1.4058776594 -2.3044817579 C -1.8869088177 0.6913847370 -3.2981167158 C -1.0478591887 -0.0171917577 -3.8296189703 C 0.0269700371 -0.8017396490 -3.7733341828 C 0.9622934284 -1.4567593752 -3.3183521339 C 1.7629838565 -2.1703064717 -2.4697727338 C 2.2577422950 -2.5375141239 -1.4377359434 C 2.5834693387 -2.6399607427 -0.1062643884 C 2.5940205375 -2.4877913671 1.1180372035 C 2.2449079917 -1.7994472465 2.2489880007 C 1.7642441439 -1.0430096775 3.1065065598 18 # ORCA AIMD Position Step 1188, t=1188.00 fs, E_Pot=-685.23650928 Hartree, Unit is Angstrom C 0.8635793762 -0.1299247043 3.5698090773 C -0.0922733143 0.6309814341 3.6769478303 C -1.0300403120 1.4824252908 3.2528670861 C -1.6578897551 2.1334671512 2.4046927484 C -2.3939702120 2.4373099932 1.2955261804 C -2.6474047550 2.2718063702 0.1150153159 C -2.6685736970 1.8246674964 -1.1545520245 C -2.5009876305 1.3999115198 -2.3035748131 C -1.8881786677 0.6943684673 -3.2980944503 C -1.0411761709 -0.0136156989 -3.8307234407 C 0.0238799974 -0.7975794240 -3.7755585792 C 0.9673507483 -1.4500694880 -3.3161907623 C 1.7639126108 -2.1665802999 -2.4704363677 C 2.2499382690 -2.5365716848 -1.4421382206 C 2.5778083058 -2.6397752336 -0.1108053635 C 2.5852124828 -2.4914155189 1.1205543050 C 2.2427084149 -1.7991643583 2.2449950832 C 1.7577114624 -1.0470581124 3.1020543143 18 # ORCA AIMD Position Step 1189, t=1189.00 fs, E_Pot=-685.23623383 Hartree, Unit is Angstrom C 0.8607906487 -0.1351785265 3.5689341167 C -0.0920371938 0.6306215963 3.6812618684 C -1.0338059090 1.4803785335 3.2554342684 C -1.6523641234 2.1274994910 2.4069171908 C -2.3870758635 2.4338558392 1.2958643942 C -2.6427724394 2.2830750146 0.1194443842 C -2.6641582760 1.8200844552 -1.1556857543 C -2.4943181341 1.3939615216 -2.3018040872 C -1.8893874796 0.6974597942 -3.2978454439 C -1.0357004324 -0.0090086931 -3.8313837435 C 0.0228539350 -0.7948917969 -3.7773149768 C 0.9715505660 -1.4432071671 -3.3144438220 C 1.7638106165 -2.1617432702 -2.4727469279 C 2.2432055499 -2.5363188479 -1.4441719506 C 2.5718615765 -2.6394921074 -0.1146340290 C 2.5761705747 -2.4945490158 1.1217088863 C 2.2402017758 -1.7983868071 2.2418986697 C 1.7512404035 -1.0518033744 3.0964852806 18 # ORCA AIMD Position Step 1190, t=1190.00 fs, E_Pot=-685.23706932 Hartree, Unit is Angstrom C 0.8576599546 -0.1404491487 3.5681857470 C -0.0905659451 0.6295702316 3.6855715992 C -1.0383227128 1.4794030329 3.2568321242 C -1.6471543406 2.1210230264 2.4098829549 C -2.3793065254 2.4300678545 1.2968978667 C -2.6383313840 2.2940778730 0.1230784423 C -2.6598424133 1.8156508826 -1.1577738571 C -2.4875359365 1.3881382760 -2.2990842550 C -1.8902152463 0.7003611227 -3.2976621171 C -1.0317556834 -0.0031397782 -3.8314949685 C 0.0241622317 -0.7938276001 -3.7785270146 C 0.9746825610 -1.4360456152 -3.3132658351 C 1.7626853311 -2.1558014569 -2.4767414478 C 2.2376038463 -2.5367970315 -1.4437436245 C 2.5656211360 -2.6390958279 -0.1174363614 C 2.5669454775 -2.4972617572 1.1211152528 C 2.2374258812 -1.7972343209 2.2396186685 C 1.7447771705 -1.0571089000 3.0899691970 18 # ORCA AIMD Position Step 1191, t=1191.00 fs, E_Pot=-685.23850387 Hartree, Unit is Angstrom C 0.8541580517 -0.1456817252 3.5675772043 C -0.0879770411 0.6278911533 3.6898242150 C -1.0431283309 1.4790888208 3.2575100814 C -1.6425883769 2.1143597497 2.4132008097 C -2.3706417504 2.4260058415 1.2988104043 C -2.6341290728 2.3046009256 0.1253885677 C -2.6556599943 1.8116013906 -1.1602978662 C -2.4807431769 1.3825219993 -2.2954327915 C -1.8904389585 0.7028575855 -3.2977723442 C -1.0294152943 0.0040119290 -3.8310101153 C 0.0277151748 -0.7942815228 -3.7792275384 C 0.9766981510 -1.4285752705 -3.3127416572 C 1.7607705371 -2.1489523848 -2.4820236592 C 2.2329949686 -2.5378917733 -1.4412232853 C 2.5590996566 -2.6385956270 -0.1190034685 C 2.5575878173 -2.4995732385 1.1186131603 C 2.2344856067 -1.7959259148 2.2379462525 C 1.7382234349 -1.0627547998 3.0827657144 18 # ORCA AIMD Position Step 1192, t=1192.00 fs, E_Pot=-685.23956099 Hartree, Unit is Angstrom C 0.8503350000 -0.1508831866 3.5671087058 C -0.0845084493 0.6257477770 3.6939529443 C -1.0476713903 1.4789368406 3.2580171422 C -1.6390096669 2.1078715961 2.4164378326 C -2.3611439538 2.4217191029 1.3015402837 C -2.6301650467 2.3144752823 0.1261223724 C -2.6516570939 1.8081762685 -1.1627299620 C -2.4740253989 1.3771536579 -2.2909658325 C -1.8899648347 0.7048463158 -3.2983071526 C -1.0284882247 0.0122532951 -3.8299544154 C 0.0330762175 -0.7959005019 -3.7795573905 C 0.9777180435 -1.4209004685 -3.3128752920 C 1.7584744732 -2.1415473482 -2.4878535681 C 2.2290817332 -2.5393575031 -1.4373618409 C 2.5523276869 -2.6380271256 -0.1192685897 C 2.5481442820 -2.5014572080 1.1142893307 C 2.2315323544 -1.7947516399 2.2365746800 C 1.7314461585 -1.0684679329 3.0751978529 18 # ORCA AIMD Position Step 1193, t=1193.00 fs, E_Pot=-685.23948157 Hartree, Unit is Angstrom C 0.8463116819 -0.1561253250 3.5667688154 C -0.0804865577 0.6233781717 3.6978926145 C -1.0513944329 1.4784346323 3.2589219931 C -1.6367143245 2.1018990854 2.4192010117 C -2.3509586202 2.4172487355 1.3047648443 C -2.6263837097 2.3235872418 0.1253175975 C -2.6478814841 1.8056000879 -1.1645754001 C -2.4674418725 1.3720331556 -2.2858709457 C -1.8888456054 0.7063528502 -3.2992815661 C -1.0285416427 0.0212033024 -3.8284318267 C 0.0395186317 -0.7981260163 -3.7797549056 C 0.9780316817 -1.4132279202 -3.3135837981 C 1.7562844892 -2.1340130441 -2.4933290983 C 2.2254886768 -2.5408783112 -1.4330962791 C 2.5453402564 -2.6374504795 -0.1183422472 C 2.5386473623 -2.5028472362 1.1084670807 C 2.2287375870 -1.7940334985 2.2351445922 C 1.7242936199 -1.0739627930 3.0676029487 18 # ORCA AIMD Position Step 1194, t=1194.00 fs, E_Pot=-685.23821977 Hartree, Unit is Angstrom C 0.8422506308 -0.1615271259 3.5665390848 C -0.0762719004 0.6210530462 3.7015921119 C -1.0538315651 1.4771504570 3.2607063313 C -1.6358876416 2.0966914316 2.4212302559 C -2.3402964550 2.4126327440 1.3079546916 C -2.6226815198 2.3318764367 0.1232554256 C -2.6443742304 1.8040609965 -1.1654190581 C -2.4610220647 1.3671259164 -2.2803748168 C -1.8872710324 0.7075240685 -3.3005940702 C -1.0289810530 0.0303619294 -3.8266163234 C 0.0461485294 -0.8002834278 -3.7801258204 C 0.9780659533 -1.4058433449 -3.3147035982 C 1.7546638287 -2.1267615744 -2.4975836634 C 2.2218474646 -2.5421369501 -1.4293422094 C 2.5381673539 -2.6369462843 -0.1165241196 C 2.5291131520 -2.5036487018 1.1016661036 C 2.2262593599 -1.7940749216 2.2333073140 C 1.7166233007 -1.0789907154 3.0602807658 18 # ORCA AIMD Position Step 1195, t=1195.00 fs, E_Pot=-685.23647450 Hartree, Unit is Angstrom C 0.8383235328 -0.1672272305 3.5664002860 C -0.0722063181 0.6190327180 3.7050218702 C -1.0546865835 1.4748120864 3.2636706445 C -1.6365569456 2.0923516557 2.4224741577 C -2.3294064115 2.4079125917 1.3104661370 C -2.6189267212 2.3393223338 0.1203663182 C -2.6411627777 1.8036960953 -1.1649626887 C -2.4547730847 1.3623814638 -2.2746959285 C -1.8855330634 0.7085968663 -3.3020503542 C -1.0291458053 0.0391876468 -3.8247316327 C 0.0520467179 -0.8016842819 -3.7809991130 C 0.9783237091 -1.3990733449 -3.3160160263 C 1.7539746859 -2.1201226930 -2.4999301723 C 2.2178633222 -2.5428688929 -1.4268314426 C 2.5308261912 -2.6366089713 -0.1142940967 C 2.5195451692 -2.5037540408 1.0945392942 C 2.2242070383 -1.7951072947 2.2307936175 C 1.7083359129 -1.0833863545 3.0534419306 18 # ORCA AIMD Position Step 1196, t=1196.00 fs, E_Pot=-685.23528855 Hartree, Unit is Angstrom C 0.8346707522 -0.1733432770 3.5663414284 C -0.0685671021 0.6175282526 3.7081717085 C -1.0538753985 1.4713509887 3.2678767400 C -1.6385706581 2.0888107625 2.4231275282 C -2.3185485567 2.4031393708 1.3116472786 C -2.6149849261 2.3459286166 0.1171242681 C -2.6382565666 1.8045805256 -1.1630538446 C -2.4486984689 1.3577628234 -2.2689925264 C -1.8839606985 0.7098397176 -3.3034149017 C -1.0284089132 0.0471731343 -3.8230166553 C 0.0564210738 -0.8017348765 -3.7826654374 C 0.9792816338 -1.3932229393 -3.3172984772 C 1.7544341000 -2.1143036014 -2.4999473408 C 2.2133555253 -2.5428977349 -1.4260155123 C 2.5233220653 -2.6365382927 -0.1122620785 C 2.5099444572 -2.5030640989 1.0877842897 C 2.2226123043 -1.7972429442 2.2274747752 C 1.6994110663 -1.0871060673 3.0471729894 18 # ORCA AIMD Position Step 1197, t=1197.00 fs, E_Pot=-685.23544661 Hartree, Unit is Angstrom C 0.8313731492 -0.1799348921 3.5663671828 C -0.0655334664 0.6166701681 3.7110464685 C -1.0515258791 1.4669037538 3.2731447049 C -1.6416242694 2.0858487459 2.4235953818 C -2.3079646142 2.3983743161 1.3109506644 C -2.6107454274 2.3517079241 0.1139567981 C -2.6356464303 1.8067182311 -1.1597051082 C -2.4428138648 1.3532704857 -2.2633336322 C -1.8828490135 0.7114900839 -3.3044645276 C -1.0262772165 0.0539171373 -3.8216831224 C 0.0587519220 -0.8000381857 -3.7853142248 C 0.9812765255 -1.3885116253 -3.3183779100 C 1.7560874934 -2.1093697345 -2.4975317713 C 2.2082831092 -2.5421576932 -1.4270127176 C 2.5156547896 -2.6368296252 -0.1110843763 C 2.5003246313 -2.5015074408 1.0820431761 C 2.2214158000 -1.8004529048 2.2233945030 C 1.6899315624 -1.0902358195 3.0414286084 18 # ORCA AIMD Position Step 1198, t=1198.00 fs, E_Pot=-685.23697768 Hartree, Unit is Angstrom C 0.8284346723 -0.1869747732 3.5665012416 C -0.0631676273 0.6164870574 3.7136617755 C -1.0479434193 1.4617753337 3.2790993671 C -1.6453175273 2.0831513216 2.4244000547 C -2.2978500142 2.3936844944 1.3080359001 C -2.6061425170 2.3566732702 0.1111808457 C -2.6333068501 1.8100370861 -1.1550977359 C -2.4371591345 1.3489575229 -2.2576901043 C -1.8823803419 0.7136888659 -3.3050435342 C -1.0224866777 0.0591884384 -3.8208708201 C 0.0588997178 -0.7964732305 -3.7889791815 C 0.9844090906 -1.3850137095 -3.3191832808 C 1.7588001139 -2.1052390083 -2.4929259351 C 2.2027536778 -2.5407075527 -1.4295915972 C 2.5078296063 -2.6375601780 -0.1113401985 C 2.4907266060 -2.4990646416 1.0777829574 C 2.2204732379 -1.8045665547 2.2187718280 C 1.6800873417 -1.0929755395 3.0360516746 18 # ORCA AIMD Position Step 1199, t=1199.00 fs, E_Pot=-685.23906592 Hartree, Unit is Angstrom C 0.8257787835 -0.1943459160 3.5667851782 C -0.0614103973 0.6168985940 3.7160421159 C -1.0435486499 1.4563718619 3.2852565116 C -1.6492365695 2.0803826985 2.4260532575 C -2.2883164104 2.3891303840 1.3028528195 C -2.6011659636 2.3608404854 0.1089600488 C -2.6311981459 1.8143936469 -1.1495616625 C -2.4317950454 1.3449243630 -2.2519469071 C -1.8825703611 0.7164392095 -3.3051030747 C -1.0170628205 0.0629758187 -3.8206130078 C 0.0571461838 -0.7912219791 -3.7935215416 C 0.9885053834 -1.3826306345 -3.3197668342 C 1.7622669575 -2.1016841963 -2.4867140934 C 2.1970117787 -2.5387327488 -1.4331947512 C 2.4998602987 -2.6387748646 -0.1133951877 C 2.4812182429 -2.4957888150 1.0751776192 C 2.2195783591 -1.8093017148 2.2139651864 C 1.6701456469 -1.0955991016 3.0308151762 18 # ORCA AIMD Position Step 1200, t=1200.00 fs, E_Pot=-685.24050333 Hartree, Unit is Angstrom C 0.8232626607 -0.2018665481 3.5672725464 C -0.0600970239 0.6177301340 3.7182212396 C -1.0388009588 1.4511209337 3.2911221427 C -1.6530350709 2.0772521554 2.4289367543 C -2.2793584796 2.3847482726 1.2956813323 C -2.5958578842 2.3642372394 0.1072872617 C -2.6292715579 1.8195937922 -1.1435265455 C -2.4267861597 1.3412968491 -2.2459339916 C -1.8832608808 0.7196058963 -3.3047074900 C -1.0103186437 0.0654975495 -3.8208285535 C 0.0541332725 -0.7847257540 -3.7986637303 C 0.9931647139 -1.3811115410 -3.3202878684 C 1.7660517175 -2.0983531468 -2.4797628051 C 2.1913999211 -2.5365268469 -1.4370185411 C 2.4917645269 -2.6404782322 -0.1173039067 C 2.4718812767 -2.4918117077 1.0740409329 C 2.2184988894 -1.8143198806 2.2094055305 C 1.6603925484 -1.0983989057 3.0254765177 18 # ORCA AIMD Position Step 1201, t=1201.00 fs, E_Pot=-685.24046975 Hartree, Unit is Angstrom C 0.8207138586 -0.2093339011 3.5680171976 C -0.0589971124 0.6187456090 3.7202421855 C -1.0341256928 1.4464056609 3.2962749348 C -1.6564916356 2.0735590929 2.4332283599 C -2.2708463212 2.3805432781 1.2871011603 C -2.5903025297 2.3669045312 0.1060049080 C -2.6274753849 1.8254252649 -1.1374596796 C -2.4221824695 1.3381922900 -2.2394783220 C -1.8841660252 0.7229630731 -3.3039965354 C -1.0027915412 0.0671554521 -3.8213482291 C 0.0507230277 -0.7775846516 -3.8040600646 C 0.9978731070 -1.3801216269 -3.3209619846 C 1.7696531769 -2.0948152188 -2.4730959326 C 2.1862972281 -2.5344462729 -1.4401557057 C 2.4835609295 -2.6426360957 -0.1227957589 C 2.4627962016 -2.4873307357 1.0738585289 C 2.2170185629 -1.8192933320 2.2055172287 C 1.6510701656 -1.1016246947 3.0198359138 18 # ORCA AIMD Position Step 1202, t=1202.00 fs, E_Pot=-685.23906678 Hartree, Unit is Angstrom C 0.8179660285 -0.2165644822 3.5690633022 C -0.0578616234 0.6196916259 3.7221529078 C -1.0298635231 1.4425182794 3.3004151655 C -1.6595227523 2.0692112029 2.4388871309 C -2.2625515352 2.3764887990 1.2779179503 C -2.5846097677 2.3688989425 0.1048469147 C -2.6257645885 1.8316834000 -1.1318113900 C -2.4180051860 1.3356969822 -2.2324526949 C -1.8849460289 0.7262519976 -3.3031341380 C -0.9951351359 0.0684542368 -3.8219548736 C 0.0478279520 -0.7704422862 -3.8093713143 C 1.0021204321 -1.3793136422 -3.3220086008 C 1.7725919722 -2.0906399709 -2.4677158934 C 2.1820441353 -2.5328406732 -1.4417826410 C 2.4752702851 -2.6451887955 -0.1293384793 C 2.4540353672 -2.4825799767 1.0739018577 C 2.2149697612 -1.8239592243 2.2026510061 C 1.6423345501 -1.1054377532 3.0137781424 18 # ORCA AIMD Position Step 1203, t=1203.00 fs, E_Pot=-685.23718904 Hartree, Unit is Angstrom C 0.8148897206 -0.2234221364 3.5704372513 C -0.0564661723 0.6203355206 3.7240013408 C -1.0262405796 1.4396405595 3.3033834423 C -1.6621677136 2.0642190566 2.4456855696 C -2.2541945543 2.3725365219 1.2690407144 C -2.5788968427 2.3702918377 0.1035159087 C -2.6241074379 1.8381886197 -1.1269812927 C -2.4142420571 1.3338500008 -2.2248149861 C -1.8852802585 0.7292397098 -3.3022566665 C -0.9880069657 0.0699107397 -3.8224290307 C 0.0462706021 -0.7638852349 -3.8143203320 C 1.0054835074 -1.3783857559 -3.3236112140 C 1.7745043856 -2.0854903245 -2.4643982706 C 2.1788624801 -2.5319685533 -1.4413737875 C 2.4669221140 -2.6480666048 -0.1362359915 C 2.4456565024 -2.4777967454 1.0733829577 C 2.2122571609 -1.8281610358 2.2010302431 C 1.6342342571 -1.1098846791 3.0073009197 18 # ORCA AIMD Position Step 1204, t=1204.00 fs, E_Pot=-685.23583951 Hartree, Unit is Angstrom C 0.8114114128 -0.2298307702 3.5721441463 C -0.0546480448 0.6204974514 3.7258292498 C -1.0233572298 1.4378375731 3.3051602068 C -1.6645578444 2.0586796296 2.4532615236 C -2.2455004613 2.3686310008 1.2613458654 C -2.5732684705 2.3711688026 0.1017743999 C -2.6224893647 1.8447957456 -1.1232992604 C -2.4108495807 1.3326345742 -2.2166352461 C -1.8849173763 0.7317579560 -3.3014368272 C -0.9819720190 0.0719704872 -3.8225820960 C 0.0466800015 -0.7583660148 -3.8187209719 C 1.0076678357 -1.3771133551 -3.3258988724 C 1.7752155076 -2.0792060855 -2.4635224204 C 2.1767961244 -2.5319268397 -1.4388710660 C 2.4585615570 -2.6512054394 -0.1427294378 C 2.4377021345 -2.4731880460 1.0716042557 C 2.2088708116 -1.8318689980 2.2007161020 C 1.6267120773 -1.1148933419 3.0005209097 18 # ORCA AIMD Position Step 1205, t=1205.00 fs, E_Pot=-685.23546822 Hartree, Unit is Angstrom C 0.8075344636 -0.2357877234 3.5741570033 C -0.0523481205 0.6200884008 3.7276603931 C -1.0211610671 1.4370382465 3.3058757199 C -1.6668943022 2.0527711043 2.4611579149 C -2.2362557057 2.3647221521 1.2555469218 C -2.5677995265 2.3716158277 0.0995039223 C -2.6209144699 1.8514081513 -1.1209807732 C -2.4077577608 1.3319759916 -2.2081133749 C -1.8837163858 0.7337287849 -3.3006615737 C -0.9773959961 0.0749168550 -3.8222832209 C 0.0493856816 -0.7541276794 -3.8224928576 C 1.0085383022 -1.3753757686 -3.3289251419 C 1.7747613828 -2.0718431026 -2.4650076926 C 2.1756962063 -2.5326170287 -1.4347406925 C 2.4502568877 -2.6545614681 -0.1481134019 C 2.4302028234 -2.4689009717 1.0681059817 C 2.2048936077 -1.8351926979 2.2015787181 C 1.6196080344 -1.1202636920 2.9936843972 18 # ORCA AIMD Position Step 1206, t=1206.00 fs, E_Pot=-685.23577100 Hartree, Unit is Angstrom C 0.8033055286 -0.2413223452 3.5764438303 C -0.0495720729 0.6190807886 3.7295111113 C -1.0195210951 1.4370967254 3.3057558524 C -1.6693951301 2.0467162830 2.4688927356 C -2.2263622557 2.3607749601 1.2520638486 C -2.5625052239 2.3717482666 0.0968648159 C -2.6194084712 1.8579414876 -1.1201997867 C -2.4048812136 1.3317563669 -2.1995565426 C -1.8816367253 0.7351460534 -3.2998496133 C -0.9744641452 0.0788894225 -3.8214611764 C 0.0544290660 -0.7512188294 -3.8256554657 C 1.0081066168 -1.3731424576 -3.3326899646 C 1.7733935842 -2.0636928180 -2.4683027109 C 2.1752376767 -2.5337499364 -1.4299460634 C 2.4420999870 -2.6581124205 -0.1517777948 C 2.4231746236 -2.4650121762 1.0627015154 C 2.2004746552 -1.8383379678 2.2033478417 C 1.6127320689 -1.1257480379 2.9870889354 18 # ORCA AIMD Position Step 1207, t=1207.00 fs, E_Pot=-685.23612645 Hartree, Unit is Angstrom C 0.7988349999 -0.2465204768 3.5789525588 C -0.0464358763 0.6175484749 3.7313806079 C -1.0182004762 1.4377759915 3.3051184687 C -1.6722825444 2.0407649228 2.4759992814 C -2.2158422111 2.3567751342 1.2509866567 C -2.5573434784 2.3716725507 0.0942202421 C -2.6180118979 1.8643681555 -1.1209909706 C -2.4021247076 1.3318110201 -2.1913752774 C -1.8787548584 0.7360932030 -3.2988457989 C -0.9731027633 0.0838169096 -3.8201219415 C 0.0615119412 -0.7494419350 -3.8283293995 C 1.0065453162 -1.3704944184 -3.3371147678 C 1.7714853286 -2.0551776877 -2.4726007639 C 2.1750122754 -2.5349351143 -1.4256862358 C 2.4341905657 -2.6618657962 -0.1533475953 C 2.4166176579 -2.4615179231 1.0555497153 C 2.1958166802 -1.8415914544 2.2056232787 C 1.6058611205 -1.1310541799 2.9810806356 18 # ORCA AIMD Position Step 1208, t=1208.00 fs, E_Pot=-685.23604958 Hartree, Unit is Angstrom C 0.7942664834 -0.2515031327 3.5816291634 C -0.0431326260 0.6156419720 3.7332605174 C -1.0169140155 1.4387997219 3.3043175039 C -1.6757439308 2.0351500159 2.4820946487 C -2.2048288667 2.3527301645 1.2520811847 C -2.5522157006 2.3714822734 0.0920994791 C -2.6167747342 1.8707174736 -1.1232599538 C -2.3993928560 1.3319497593 -2.1840304015 C -1.8752409501 0.7367198783 -3.2974485133 C -0.9730182448 0.0894554077 -3.8183432709 C 0.0700446489 -0.7483887703 -3.8307253473 C 1.0041809064 -1.3676134302 -3.3420539865 C 1.7694527927 -2.0467657069 -2.4770172036 C 2.1746128501 -2.5357639850 -1.4231390428 C 2.4266116676 -2.6658624889 -0.1527722001 C 2.4105161850 -2.4583401966 1.0471240554 C 2.1911283273 -1.8452542152 2.2079645342 C 1.5987909313 -1.1359183640 2.9759743229 18 # ORCA AIMD Position Step 1209, t=1209.00 fs, E_Pot=-685.23543695 Hartree, Unit is Angstrom C 0.7897532334 -0.2564092577 3.5844292115 C -0.0399017547 0.6135649531 3.7351398433 C -1.0153842783 1.4399025767 3.3036822954 C -1.6798969254 2.0300497718 2.4869352831 C -2.1935352483 2.3486651620 1.2548729267 C -2.5469866003 2.3712461357 0.0910840467 C -2.6157486161 1.8770735710 -1.1267887875 C -2.3965994384 1.3319804361 -2.1779808325 C -1.8713344437 0.7372214003 -3.2954375593 C -0.9737508163 0.0954450724 -3.8162667108 C 0.0792290521 -0.7474996232 -3.8331229858 C 1.0014685798 -1.3647719613 -3.3472961679 C 1.7676713424 -2.0388824991 -2.4807681611 C 2.1737130000 -2.5358888813 -1.4232206067 C 2.4194112762 -2.6701753843 -0.1503890489 C 2.4048416710 -2.4553403494 1.0381541666 C 2.1865759663 -1.8495783210 2.2099797933 C 1.5913788876 -1.1401640766 2.9719940473 18 # ORCA AIMD Position Step 1210, t=1210.00 fs, E_Pot=-685.23459583 Hartree, Unit is Angstrom C 0.7854358797 -0.2613720265 3.5873240438 C -0.0369953348 0.6115414210 3.7370085159 C -1.0133956494 1.4408774221 3.3034634088 C -1.6847604545 2.0255563165 2.4904528193 C -2.1822149892 2.3446221587 1.2587631558 C -2.5415152518 2.3709950470 0.0916801375 C -2.6149792394 1.8835670403 -1.1312590253 C -2.3936781911 1.3317346820 -2.1736257459 C -1.8673078586 0.7378086846 -3.2926017667 C -0.9747608429 0.1013708066 -3.8140750403 C 0.0881794405 -0.7461442896 -3.8358381975 C 0.9989460707 -1.3623028959 -3.3525862746 C 1.7664164853 -2.0318433921 -2.4832976163 C 2.1721139706 -2.5350816603 -1.4264259611 C 2.4125950564 -2.6749005510 -0.1469194556 C 2.3995581729 -2.4523434953 1.0295320997 C 2.1822460410 -1.8547111806 2.2114018632 C 1.5835789072 -1.1437422387 2.9692354167 18 # ORCA AIMD Position Step 1211, t=1211.00 fs, E_Pot=-685.23404852 Hartree, Unit is Angstrom C 0.7814216933 -0.2664945924 3.5903048072 C -0.0346425599 0.6097801333 3.7388608033 C -1.0108342606 1.4416082311 3.3037950881 C -1.6902376829 2.0216601153 2.4927683026 C -2.1711275171 2.3406589692 1.2631406853 C -2.5356853416 2.3707159755 0.0942105586 C -2.6144962038 1.8903511485 -1.1362930254 C -2.3905974907 1.3310994552 -2.1712438660 C -1.8634197020 0.7386717377 -3.2887760174 C -0.9755157245 0.1068294821 -3.8119662606 C 0.0960561490 -0.7437221534 -3.8391726286 C 0.9971531171 -1.3605465385 -3.3576617574 C 1.7658257027 -2.0258132006 -2.4843535396 C 2.1697671641 -2.5332634237 -1.4327619692 C 2.4061314177 -2.6801412147 -0.1433724078 C 2.3946302248 -2.4491707184 1.0221861503 C 2.1781260202 -1.8606646890 2.2121343023 C 1.5754589172 -1.1467454565 2.9676482924 18 # ORCA AIMD Position Step 1212, t=1212.00 fs, E_Pot=-685.23427654 Hartree, Unit is Angstrom C 0.7777819619 -0.2718388333 3.5933821301 C -0.0330367618 0.6084590804 3.7406921817 C -1.0076989656 1.4420756419 3.3046876705 C -1.6961293855 2.0182635410 2.4941493301 C -2.1604976635 2.3368407060 1.2675163827 C -2.5294339614 2.3703594339 0.0987408172 C -2.6143048692 1.8975614135 -1.1415190487 C -2.3873667406 1.3300401503 -2.1709550102 C -1.8598782681 0.7399542869 -3.2838627485 C -0.9755575341 0.1114763703 -3.8101270432 C 0.1021974136 -0.7397599359 -3.8433497976 C 0.9965289256 -1.3597818218 -3.3622995036 C 1.7658703618 -2.0207784800 -2.4840453215 C 2.1667854744 -2.5305325058 -1.4417348762 C 2.3999629750 -2.6859791238 -0.1408517904 C 2.3900280264 -2.4456660161 1.0169294528 C 2.1741165018 -1.8673244632 2.2122351981 C 1.5671921312 -1.1493882195 2.9670567907 18 # ORCA AIMD Position Step 1213, t=1213.00 fs, E_Pot=-685.23518790 Hartree, Unit is Angstrom C 0.7745008803 -0.2773707703 3.5965882325 C -0.0322535993 0.6076473823 3.7425006751 C -1.0041196025 1.4423608729 3.3060323153 C -1.7021162981 2.0151821363 2.4950467598 C -2.1505443740 2.3332491099 1.2714522229 C -2.5227537504 2.3698381931 0.1050673133 C -2.6143741045 1.9052880805 -1.1465945212 C -2.3840719821 1.3286600572 -2.1726120088 C -1.8567499199 0.7416668394 -3.2779403625 C -0.9746227027 0.1151208386 -3.8086764330 C 0.1062817376 -0.7340424928 -3.8484574103 C 0.9972713377 -1.3601176989 -3.3664016099 C 1.7663995700 -2.0165914532 -2.4827702894 C 2.1633999685 -2.5271261460 -1.4524926345 C 2.3940353489 -2.6924473313 -0.1402812300 C 2.3857452574 -2.4417783378 1.0142082643 C 2.1700344267 -1.8744304005 2.2119631884 C 1.5590383775 -1.1519733663 2.9671941908 18 # ORCA AIMD Position Step 1214, t=1214.00 fs, E_Pot=-685.23616037 Hartree, Unit is Angstrom C 0.7715214275 -0.2830039926 3.5999639009 C -0.0322990381 0.6073445574 3.7442821749 C -1.0002956084 1.4426000647 3.3076523357 C -1.7078475648 2.0122047787 2.4959393277 C -2.1414092923 2.3299592377 1.2747491941 C -2.5157130396 2.3690507624 0.1127116768 C -2.6146374483 1.9135447892 -1.1512830332 C -2.3808545790 1.3271758765 -2.1758484762 C -1.8539741577 0.7437184292 -3.2712123531 C -0.9726303480 0.1177031635 -3.8076674817 C 0.1083612920 -0.7266328069 -3.8544123404 C 0.9992962924 -1.3614623172 -3.3700140454 C 1.7671266899 -2.0129488196 -2.4812394611 C 2.1599597383 -2.5234370893 -1.4638657589 C 2.3882944099 -2.6994919885 -0.1421808416 C 2.3817890683 -2.4375609704 1.0139966650 C 2.1656795352 -1.8816738560 2.2116466494 C 1.5512715117 -1.1548128431 2.9677786854 18 # ORCA AIMD Position Step 1215, t=1215.00 fs, E_Pot=-685.23632054 Hartree, Unit is Angstrom C 0.7687365517 -0.2886029816 3.6035534410 C -0.0330928003 0.6074660933 3.7460336308 C -0.9964584744 1.4429501563 3.3093507590 C -1.7129862123 2.0091278953 2.4972832715 C -2.1331585237 2.3270300152 1.2774091211 C -2.5084347082 2.3678967878 0.1209955475 C -2.6150008564 1.9222780951 -1.1554496539 C -2.3779042947 1.3259058854 -2.1801047859 C -1.8513497884 0.7459027338 -3.2640224193 C -0.9696988190 0.1193200891 -3.8070668099 C 0.1088391461 -0.7178600103 -3.8609922560 C 1.0022476518 -1.3635199724 -3.3733353710 C 1.7677058699 -2.0094649994 -2.4803168848 C 2.1568610126 -2.5199350743 -1.4745857650 C 2.3827023789 -2.7069690414 -0.1465600974 C 2.3781753473 -2.4331907862 1.0157564141 C 2.1608600014 -1.8887461592 2.2116478606 C 1.5441327201 -1.1581818696 2.9685624644 18 # ORCA AIMD Position Step 1216, t=1216.00 fs, E_Pot=-685.23529991 Hartree, Unit is Angstrom C 0.7660126249 -0.2940140848 3.6073995911 C -0.0344882751 0.6078628905 3.7477553647 C -0.9928238379 1.4435538045 3.3109605823 C -1.7172585733 2.0057888849 2.4994464313 C -2.1257840471 2.3244981874 1.2796089365 C -2.5010758242 2.3662848870 0.1291206265 C -2.6153530924 1.9313893316 -1.1590434415 C -2.3754414749 1.3252358519 -2.1846955424 C -1.8485770846 0.7479377541 -3.2568088854 C -0.9660920081 0.1201852498 -3.8067755520 C 0.1083640269 -0.7082373234 -3.8678906859 C 1.0055773955 -1.3658452836 -3.3766859812 C 1.7678121075 -2.0057588908 -2.4808408066 C 2.1544755733 -2.5170827209 -1.4834930237 C 2.3772349928 -2.7146625534 -0.1529671408 C 2.3749222242 -2.4289410109 1.0185508632 C 2.1554286900 -1.8954005579 2.2122902489 C 1.5377805009 -1.1622683009 2.9693808111 18 # ORCA AIMD Position Step 1217, t=1217.00 fs, E_Pot=-685.23358234 Hartree, Unit is Angstrom C 0.7632210569 -0.2990988021 3.6115265139 C -0.0363044339 0.6083460009 3.7494501655 C -0.9895437623 1.4445092328 3.3123830958 C -1.7204963066 2.0020946231 2.5026454108 C -2.1192127365 2.3223757847 1.2816750594 C -2.4938057932 2.3641424854 0.1362784902 C -2.6155800850 1.9407584322 -1.1620791853 C -2.3736801481 1.3255544129 -2.1889352821 C -1.8453341507 0.7495355547 -3.2500122580 C -0.9621503521 0.1205677221 -3.8066652066 C 0.1076885771 -0.6983510968 -3.8747879702 C 1.0086762551 -1.3679406702 -3.3804356364 C 1.7672153923 -2.0015439289 -2.4834371294 C 2.1530727861 -2.5152341424 -1.4897562379 C 2.3718826409 -2.7223214729 -0.1606464095 C 2.3720429603 -2.4251286913 1.0212721918 C 2.1493118188 -1.9015015119 2.2137789504 C 1.5322477624 -1.1671289378 2.9702011635 18 # ORCA AIMD Position Step 1218, t=1218.00 fs, E_Pot=-685.23209728 Hartree, Unit is Angstrom C 0.7602566482 -0.3037531560 3.6159357420 C -0.0383505047 0.6087160020 3.7511229143 C -0.9866891409 1.4458532515 3.3136135543 C -1.7226459047 1.9980347990 2.5069329301 C -2.1133481284 2.3206539456 1.2839715689 C -2.4867747187 2.3614201561 0.1417636272 C -2.6155792932 1.9502661040 -1.1645973797 C -2.3728009179 1.3272042374 -2.1922303199 C -1.8413462197 0.7504551094 -3.2440079441 C -0.9582121404 0.1207392564 -3.8066109780 C 0.1075250930 -0.6887558307 -3.8814136093 C 1.0109810420 -1.3693366366 -3.3849437869 C 1.7658558729 -1.9967317099 -2.4883365771 C 2.1527533676 -2.5145413728 -1.4930433601 C 2.3666532089 -2.7296990466 -0.1687257051 C 2.3695378921 -2.4220528578 1.0228759786 C 2.1425193284 -1.9070462538 2.2161584428 C 1.5274515565 -1.1726927824 2.9711177705 18 # ORCA AIMD Position Step 1219, t=1219.00 fs, E_Pot=-685.23153339 Hartree, Unit is Angstrom C 0.7570519193 -0.3079129873 3.6206060914 C -0.0404472779 0.6087847876 3.7527799563 C -0.9842433634 1.4475553189 3.3147433030 C -1.7237623327 1.9936823160 2.5122026885 C -2.1081117018 2.3193136541 1.2867979211 C -2.4800922482 2.3580956050 0.1450775247 C -2.6152693823 1.9598043005 -1.1666399572 C -2.3729197235 1.3304304898 -2.1941644912 C -1.8364476685 0.7505527909 -3.2390398728 C -0.9545571746 0.1209278417 -3.8065175413 C 0.1084467256 -0.6799084699 -3.8875787308 C 1.0120497637 -1.3696518076 -3.3905087624 C 1.7638693855 -1.9914733003 -2.4953097356 C 2.1534247634 -2.5149169211 -1.4935812784 C 2.3615728773 -2.7365836215 -0.1763585150 C 2.3673910957 -2.4199466919 1.0225620652 C 2.1351487046 -1.9121576882 2.2192867062 C 1.5232142310 -1.1787749948 2.9723321644 18 # ORCA AIMD Position Step 1220, t=1220.00 fs, E_Pot=-685.23194658 Hartree, Unit is Angstrom C 0.7535805579 -0.3115502426 3.6254938202 C -0.0424438938 0.6083957203 3.7544260806 C -0.9821030690 1.4495176302 3.3159553425 C -1.7239960043 1.9891846028 2.5182145544 C -2.1034830630 2.3183340940 1.2902776171 C -2.4738044061 2.3541790330 0.1460272547 C -2.6145961480 1.9692807434 -1.1682380990 C -2.3740675878 1.3353433916 -2.1945568741 C -1.8306176371 0.7498088987 -3.2351803062 C -0.9513715233 0.1212859590 -3.8063355800 C 0.1108098016 -0.6721188679 -3.8931924914 C 1.0116214087 -1.3686431203 -3.3973226059 C 1.7615631194 -1.9861357162 -2.5037071840 C 2.1548184797 -2.5160492012 -1.4921079462 C 2.3566901069 -2.7428140294 -0.1828170349 C 2.3655673745 -2.4189499226 1.0198813575 C 2.1273730133 -1.9170555631 2.2228478364 C 1.5193056129 -1.1851155532 2.9741085374 18 # ORCA AIMD Position Step 1221, t=1221.00 fs, E_Pot=-685.23292182 Hartree, Unit is Angstrom C 0.7498569365 -0.3146717234 3.6305392518 C -0.0442250360 0.6074361868 3.7560707280 C -0.9801025182 1.4515936243 3.3174922353 C -1.7235675380 1.9847438515 2.5246316785 C -2.0995125903 2.3176964483 1.2943140350 C -2.4678874328 2.3497150755 0.1447642074 C -2.6135364444 1.9786170797 -1.1694142694 C -2.3761788274 1.3419001943 -2.1934726603 C -1.8240008695 0.7483480647 -3.2323152111 C -0.9487237527 0.1218761498 -3.8060749285 C 0.1147410758 -0.6655305333 -3.8982625191 C 1.0096423407 -1.3662340263 -3.4054368801 C 1.7593310690 -1.9812029015 -2.5126415831 C 2.1565589423 -2.5174936759 -1.4896815045 C 2.3520665798 -2.7482890567 -0.1875540549 C 2.3640103414 -2.4190965023 1.0147603311 C 2.1194112946 -1.9220105347 2.2264028121 C 1.5154879990 -1.1914315135 2.9767187063 18 # ORCA AIMD Position Step 1222, t=1222.00 fs, E_Pot=-685.23391789 Hartree, Unit is Angstrom C 0.7459329110 -0.3173236102 3.6356806743 C -0.0457195935 0.6058473676 3.7577317255 C -0.9780450725 1.4536167945 3.3196211090 C -1.7227367668 1.9805857936 2.5310718298 C -2.0963093034 2.3173816160 1.2986026731 C -2.4622487518 2.3447814935 0.1417661287 C -2.6120963628 1.9877593123 -1.1701880549 C -2.3791006169 1.3499181454 -2.1912042319 C -1.8168828044 0.7464184737 -3.2301616643 C -0.9465704042 0.1226765037 -3.8058025328 C 0.1201254395 -0.6601019301 -3.9028940798 C 1.0062964364 -1.3625410841 -3.4147439723 C 1.7575600871 -1.9771619827 -2.5211898275 C 2.1582400920 -2.5187696928 -1.4874626345 C 2.3477622355 -2.7529737765 -0.1902703892 C 2.3626463443 -2.4203204591 1.0074831425 C 2.1114784096 -1.9272805692 2.2294776901 C 1.5115657255 -1.1974844995 2.9803753852 18 # ORCA AIMD Position Step 1223, t=1223.00 fs, E_Pot=-685.23452648 Hartree, Unit is Angstrom C 0.7418849518 -0.3195833508 3.6408702301 C -0.0469071444 0.6036295645 3.7594330016 C -0.9757457370 1.4554350627 3.3225873865 C -1.7217497846 1.9769152023 2.5371850279 C -2.0940174966 2.3173720393 1.3026871754 C -2.4567470169 2.3394833080 0.1377521546 C -2.6103082057 1.9966844871 -1.1705842985 C -2.3826223641 1.3591115432 -2.1882059979 C -1.8096276838 0.7443408728 -3.2283366658 C -0.9447754525 0.1236011042 -3.8056197288 C 0.1266195084 -0.6556113015 -3.9072814972 C 1.0019923493 -1.3578642660 -3.4249844026 C 1.7565568428 -1.9744126520 -2.5285674296 C 2.1594929827 -2.5194451661 -1.4865076930 C 2.3438279073 -2.7569022221 -0.1909614086 C 2.3613909316 -2.4224723618 0.9986293169 C 2.1037290832 -1.9330469526 2.2316691186 C 1.5074347587 -1.2031505183 2.9851721531 18 # ORCA AIMD Position Step 1224, t=1224.00 fs, E_Pot=-685.23455654 Hartree, Unit is Angstrom C 0.7378161483 -0.3215644705 3.6460733250 C -0.0478114674 0.6008346143 3.7612122443 C -0.9730799141 1.4569491089 3.3265660322 C -1.7208029809 1.9738908293 2.5426852333 C -2.0927759634 2.3176434693 1.3060864973 C -2.4512258256 2.3339435220 0.1335447571 C -2.6082232199 2.0053993030 -1.1706330892 C -2.3865035772 1.3691364662 -2.1850246166 C -1.8026282654 0.7424655705 -3.2264140271 C -0.9431602095 0.1245348908 -3.8056492247 C 0.1337072700 -0.6516886553 -3.9116906583 C 0.9973468933 -1.3526787191 -3.4357569012 C 1.7564876331 -1.9731980053 -2.5342545711 C 2.1600419371 -2.5192066679 -1.4875926687 C 2.3402927532 -2.7601629124 -0.1899505825 C 2.3601572091 -2.4253416268 0.9889994464 C 2.0962246042 -1.9393714488 2.2327139493 C 1.5031021657 -1.2084484528 2.9910576768 18 # ORCA AIMD Position Step 1225, t=1225.00 fs, E_Pot=-685.23405368 Hartree, Unit is Angstrom C 0.7338548937 -0.3234172496 3.6512693518 C -0.0484972464 0.5975608535 3.7631190627 C -0.9700189342 1.4581363807 3.3316256204 C -1.7200076140 1.9716028986 2.5473857648 C -2.0926863122 2.3181619321 1.3084020299 C -2.4455465788 2.3282931793 0.1299306613 C -2.6059033214 2.0139335621 -1.1703680596 C -2.3905040299 1.3796365559 -2.1822222360 C -1.7962426898 0.7411186181 -3.2239964078 C -0.9415534077 0.1253721148 -3.8060058703 C 0.1407710225 -0.6478686943 -3.9164285961 C 0.9931180448 -1.3475824249 -3.4465619652 C 1.7573608772 -1.9735813617 -2.5380517351 C 2.1597327600 -2.5178955373 -1.4911107209 C 2.3371601114 -2.7628856884 -0.1878808478 C 2.3588640910 -2.4286788750 0.9795333935 C 2.0889234217 -1.9461824184 2.2325260123 C 1.4986842686 -1.2135385976 2.9978362621 18 # ORCA AIMD Position Step 1226, t=1226.00 fs, E_Pot=-685.23331442 Hartree, Unit is Angstrom C 0.7301515564 -0.3253226736 3.6564472146 C -0.0490592050 0.5939408712 3.7652117872 C -0.9666462045 1.4590606800 3.3377116094 C -1.7193749560 1.9700652878 2.5512085435 C -2.0937891892 2.3188834033 1.3094056755 C -2.4396146765 2.3226577248 0.1275414892 C -2.6034115596 2.0223294013 -1.1698254021 C -2.3944066962 1.3902817747 -2.1803099809 C -1.7907406675 0.7405578048 -3.2207721303 C -0.9398461144 0.1260538913 -3.8067658076 C 0.1471953736 -0.6436743376 -3.9217996493 C 0.9900987212 -1.3432099417 -3.4568699033 C 1.7590338262 -1.9754475485 -2.5400894927 C 2.1585439117 -2.5155208613 -1.4970318804 C 2.3344113194 -2.7652205278 -0.1856437040 C 2.3574401448 -2.4322206241 0.9712155021 C 2.0816991382 -1.9532979682 2.2311848134 C 1.4943764047 -1.2186873226 3.0052030200 18 # ORCA AIMD Position Step 1227, t=1227.00 fs, E_Pot=-685.23280913 Hartree, Unit is Angstrom C 0.7268737259 -0.3274869218 3.6615956664 C -0.0496088936 0.5901273505 3.7675546373 C -0.9631511517 1.4598626921 3.3446508851 C -1.7188230897 1.9692262015 2.5541717732 C -2.0960501928 2.3197514345 1.3090973664 C -2.4333992373 2.3171483332 0.1267569845 C -2.6008009403 2.0306224065 -1.1690423726 C -2.3980330032 1.4008038151 -2.1796898480 C -1.7862709864 0.7409416663 -3.2165523161 C -0.9380272028 0.1265947487 -3.8079436043 C 0.1524938861 -0.6387224041 -3.9280420218 C 0.9889702925 -1.3401129561 -3.4662142732 C 1.7612350536 -1.9785183223 -2.5408141388 C 2.1565905794 -2.5122659181 -1.5049047413 C 2.3320103184 -2.7673052564 -0.1842289085 C 2.3558260384 -2.4357267951 0.9649390518 C 2.0743764346 -1.9604655416 2.2288956624 C 1.4904082431 -1.2242070026 3.0127998503 18 # ORCA AIMD Position Step 1228, t=1228.00 fs, E_Pot=-685.23289538 Hartree, Unit is Angstrom C 0.7241802478 -0.3301051212 3.6667051528 C -0.0502459401 0.5862581065 3.7702045486 C -0.9598075633 1.4607448468 3.3521769491 C -1.7181961818 1.9689795759 2.5563645770 C -2.0993594085 2.3207034152 1.3077225885 C -2.4269348068 2.3118584634 0.1276932824 C -2.5981116295 2.0388213040 -1.1680945758 C -2.4012565400 1.4110146172 -2.1806123482 C -1.7828394155 0.7423146136 -3.2112979774 C -0.9362301110 0.1271116113 -3.8094733431 C 0.1564479402 -0.6328415625 -3.9352714616 C 0.9901745799 -1.3386537111 -3.4742630888 C 1.7635970316 -1.9823872721 -2.5409274517 C 2.1540956322 -2.5084477437 -1.5139663118 C 2.3299217863 -2.7692408227 -0.1845101272 C 2.3539778843 -2.4390194054 0.9613614592 C 2.0667634871 -1.9674017075 2.2259546167 C 1.4870078900 -1.2304086008 3.0202565164 18 # ORCA AIMD Position Step 1229, t=1229.00 fs, E_Pot=-685.23356187 Hartree, Unit is Angstrom C 0.7222142379 -0.3333540088 3.6717543711 C -0.0510493242 0.5824498785 3.7732096409 C -0.9569227646 1.4619263290 3.3599692043 C -1.7173062373 1.9691979173 2.5579117623 C -2.1035326721 2.3216708332 1.3057680631 C -2.4203307709 2.3068583099 0.1301484341 C -2.5953613724 2.0468937729 -1.1670739795 C -2.4040026935 1.4208224356 -2.1831487266 C -1.7803283820 0.7446125642 -3.2051086411 C -0.9346900221 0.1277923577 -3.8112200182 C 0.1591648801 -0.6261319627 -3.9434325342 C 0.9937950328 -1.3389049482 -3.4808967195 C 1.7657021083 -1.9865597691 -2.5413186185 C 2.1513776960 -2.5045005084 -1.5232008137 C 2.3281129816 -2.7710420878 -0.1870371154 C 2.3518643164 -2.4420282809 0.9607361407 C 2.0586988574 -1.9738443528 2.2226809227 C 1.4843502570 -1.2375299731 3.0272596754 18 # ORCA AIMD Position Step 1230, t=1230.00 fs, E_Pot=-685.23446417 Hartree, Unit is Angstrom C 0.7210745624 -0.3373583051 3.6767146323 C -0.0520561404 0.5787706312 3.7765988374 C -0.9547895227 1.4636094411 3.3677008967 C -1.7159682538 1.9697519972 2.5589446859 C -2.1083297503 2.3225875991 1.3039117998 C -2.4137544628 2.3021947355 0.1336545484 C -2.5925468051 2.0547634859 -1.1661075412 C -2.4062505718 1.4302317164 -2.1871897650 C -1.7785262089 0.7476873256 -3.1981993157 C -0.9337067559 0.1288668010 -3.8129988537 C 0.1610669624 -0.6189599549 -3.9523043738 C 0.9995495255 -1.3406391932 -3.4862159449 C 1.7671460530 -1.9905279518 -2.5429231691 C 2.1487906264 -2.5008961439 -1.5315297071 C 2.3265632112 -2.7726276228 -0.1918918739 C 2.3494682240 -2.4448127878 0.9628310687 C 2.0500746053 -1.9795891448 2.2193770153 C 1.4825290115 -1.2457002384 3.0335920247 18 # ORCA AIMD Position Step 1231, t=1231.00 fs, E_Pot=-685.23530216 Hartree, Unit is Angstrom C 0.7207973814 -0.3421723013 3.6815517335 C -0.0532558135 0.5752300235 3.7803766136 C -0.9536341062 1.4659404921 3.3750903061 C -1.7140328556 1.9705325464 2.5595775156 C -2.1134853930 2.3233964204 1.3029296138 C -2.4074051427 2.2978920845 0.1375602331 C -2.5896458845 2.0623208138 -1.1653448677 C -2.4080265944 1.4393335727 -2.1924729565 C -1.7771741228 0.7513413982 -3.1908573771 C -0.9335653079 0.1305522932 -3.8146116724 C 0.1627708382 -0.6118609968 -3.9615505169 C 1.0068701251 -1.3433900592 -3.4905092200 C 1.7676152342 -1.9938684923 -2.5465356547 C 2.1466527929 -2.4980507558 -1.5380202909 C 2.3252633311 -2.7738336648 -0.1986835074 C 2.3467856020 -2.4475476999 0.9669700740 C 2.0408514263 -1.9845223939 2.2162811739 C 1.4815384703 -1.2549196218 3.0391652891 18 # ORCA AIMD Position Step 1232, t=1232.00 fs, E_Pot=-685.23602443 Hartree, Unit is Angstrom C 0.7213478676 -0.3477687981 3.6862320024 C -0.0545931825 0.5717779918 3.7845174987 C -0.9535787929 1.4689838425 3.3819399115 C -1.7114080620 1.9714621981 2.5598924583 C -2.1187496249 2.3240555219 1.3035601498 C -2.4014776482 2.2939564894 0.1411727177 C -2.5866248537 2.0694424539 -1.1649461130 C -2.4093943130 1.4482786430 -2.1986336956 C -1.7760124000 0.7553690465 -3.1833952999 C -0.9344592917 0.1329979067 -3.8158830860 C 0.1649197984 -0.6054017175 -3.9707912262 C 1.0150362230 -1.3465627572 -3.4941818165 C 1.7669641747 -1.9963438280 -2.5526142635 C 2.1451690982 -2.4962243046 -1.5421007615 C 2.3242151969 -2.7744547285 -0.2066649699 C 2.3438236580 -2.4504786159 0.9721892877 C 2.0310646278 -1.9886372569 2.2135324171 C 1.4812704326 -1.2650582602 3.0440319249 18 # ORCA AIMD Position Step 1233, t=1233.00 fs, E_Pot=-685.23668923 Hartree, Unit is Angstrom C 0.7226229551 -0.3540445498 3.6907253579 C -0.0559846884 0.5683259261 3.7889692340 C -0.9546230432 1.4727033404 3.3881541490 C -1.7080648843 1.9725019644 2.5599419781 C -2.1239279615 2.3245394592 1.3063538614 C -2.3961286031 2.2903859979 0.1439076504 C -2.5834464460 2.0760074598 -1.1650565360 C -2.4104394498 1.4572495235 -2.2052619861 C -1.7748189630 0.7595822272 -3.1761130073 C -0.9364272710 0.1362448898 -3.8166916423 C 0.1680227629 -0.6000504801 -3.9796654485 C 1.0233063804 -1.3495438636 -3.4976861336 C 1.7652606173 -1.9979648772 -2.5611487410 C 2.1443840614 -2.4954613549 -1.5436896174 C 2.3234248924 -2.7742892240 -0.2149144768 C 2.3405978805 -2.4538630788 0.9774466643 C 2.0208215130 -1.9920321855 2.2111463283 C 1.4815329551 -1.2758766828 3.0483704466 18 # ORCA AIMD Position Step 1234, t=1234.00 fs, E_Pot=-685.23721449 Hartree, Unit is Angstrom C 0.7244615213 -0.3608298548 3.6950093318 C -0.0573338087 0.5647633785 3.7936523083 C -0.9566404614 1.4769622728 3.3937480852 C -1.7040367210 1.9736479532 2.5597501704 C -2.1289134885 2.3248390050 1.3115377937 C -2.3914455643 2.2871795331 0.1454378570 C -2.5800788265 2.0819181599 -1.1657863280 C -2.4112537794 1.4664219548 -2.2119658161 C -1.7734342907 0.7638358176 -3.1692649923 C -0.9393274478 0.1402081399 -3.8169863588 C 0.1723555961 -0.5960946333 -3.9878758395 C 1.0310182538 -1.3517877758 -3.5014570522 C 1.7627803645 -1.9989889371 -2.5716506653 C 2.1441743829 -2.4955869560 -1.5432086161 C 2.3229004701 -2.7731798631 -0.2225086971 C 2.3371263219 -2.4579181253 0.9818090033 C 2.0102942161 -1.9949006692 2.2090090333 C 1.4820719188 -1.2870524135 3.0524607068 18 # ORCA AIMD Position Step 1235, t=1235.00 fs, E_Pot=-685.23739542 Hartree, Unit is Angstrom C 0.7266605047 -0.3679074084 3.6990731289 C -0.0585478756 0.5609801818 3.7984679564 C -0.9593979035 1.4815381204 3.3988328105 C -1.6994013641 1.9749209336 2.5593334907 C -2.1336997213 2.3249602480 1.3189483325 C -2.3874393461 2.2843440689 0.1457630809 C -2.5765006669 2.0871110702 -1.1671934013 C -2.4119229451 1.4759425711 -2.2184134789 C -1.7717698706 0.7680362048 -3.1630441744 C -0.9428506825 0.1446870695 -3.8167907064 C 0.1779338868 -0.5936138832 -3.9952084370 C 1.0376477267 -1.3528667333 -3.5058706002 C 1.7599481245 -1.9998489253 -2.5832797745 C 2.1442933400 -2.4962713177 -1.5414547449 C 2.3226473798 -2.7710325519 -0.2286495389 C 2.3334242224 -2.4627892308 0.9845736804 C 1.9996958402 -1.9974996968 2.2068989293 C 1.4826091472 -1.2982282230 3.0566365929 18 # ORCA AIMD Position Step 1236, t=1236.00 fs, E_Pot=-685.23713717 Hartree, Unit is Angstrom C 0.7289933713 -0.3750326158 3.7029236919 C -0.0595518555 0.5568822186 3.8033067959 C -0.9625841715 1.4861480646 3.4035969862 C -1.6942667282 1.9763564859 2.5587080482 C -2.1383711484 2.3249216005 1.3280484953 C -2.3840496918 2.2818958887 0.1452081063 C -2.5727053451 2.0915748714 -1.1692599912 C -2.4125143569 1.4859006219 -2.2243829503 C -1.7697964179 0.7721405366 -3.1575782549 C -0.9465787122 0.1494060847 -3.8161859106 C 0.1845297098 -0.5924867441 -4.0015473149 C 1.0428588415 -1.3525136126 -3.5112006175 C 1.7572498873 -2.0010518943 -2.5950305454 C 2.1444334007 -2.4971148075 -1.5394075534 C 2.3226668069 -2.7678209434 -0.2327678414 C 2.3294962817 -2.4685356040 0.9853383862 C 1.9892478302 -2.0001051078 2.2045358779 C 1.4828870721 -1.3090731645 3.0612218689 18 # ORCA AIMD Position Step 1237, t=1237.00 fs, E_Pot=-685.23660560 Hartree, Unit is Angstrom C 0.7312276121 -0.3819543691 3.7065853837 C -0.0602953011 0.5524025182 3.8080593740 C -0.9658547286 1.4904841565 3.4082668143 C -1.6887391582 1.9779868464 2.5579193307 C -2.1430776886 2.3247544646 1.3380311367 C -2.3811741603 2.2798583507 0.1443155280 C -2.5686990264 2.0953452574 -1.1718898298 C -2.4130723355 1.4963298983 -2.2297610530 C -1.7675325091 0.7761476223 -3.1529380871 C -0.9500453781 0.1540575616 -3.8152942622 C 0.1917337069 -0.5924345557 -4.0068670323 C 1.0465162549 -1.3506326069 -3.5175952750 C 1.7551377983 -2.0030707472 -2.6059421034 C 2.1442966672 -2.4977393003 -1.5380191408 C 2.3229532438 -2.7635774934 -0.2345727722 C 2.3253357975 -2.4751350287 0.9840044129 C 1.9791411303 -2.0029594258 2.2016509209 C 1.4827102985 -1.3193379811 3.0664671530 18 # ORCA AIMD Position Step 1238, t=1238.00 fs, E_Pot=-685.23612036 Hartree, Unit is Angstrom C 0.7331397120 -0.3884326355 3.7100997829 C -0.0607543870 0.5475075701 3.8126270256 C -0.9688769087 1.4942483276 3.4130649321 C -1.6829025528 1.9798293806 2.5570555990 C -2.1479973409 2.3244991851 1.3479629900 C -2.3786986560 2.2782587484 0.1437144680 C -2.5645003623 2.0985038284 -1.1749017929 C -2.4136140629 1.5072045837 -2.2345490108 C -1.7650178395 0.7800774617 -3.1491573060 C -0.9528124763 0.1583559566 -3.8142489572 C 0.1990153139 -0.5930676386 -4.0112242737 C 1.0486996083 -1.3473129175 -3.5250516767 C 1.7539558528 -2.0062643328 -2.6152469398 C 2.1436430702 -2.4978445224 -1.5380609943 C 2.3234922580 -2.7583831043 -0.2340907442 C 2.3209257685 -2.4824935739 0.9807580888 C 1.9695018063 -2.0062208273 2.1980632825 C 1.4819819963 -1.3289036767 3.0724863280 18 # ORCA AIMD Position Step 1239, t=1239.00 fs, E_Pot=-685.23589229 Hartree, Unit is Angstrom C 0.7345324727 -0.3942579131 3.7135186885 C -0.0609315905 0.5422000353 3.8169286374 C -0.9713686728 1.4971832436 3.4181707261 C -1.6768045019 1.9818790568 2.5562488341 C -2.1532980469 2.3241998759 1.3569405132 C -2.3765253312 2.2771238349 0.1439880493 C -2.5601388175 2.1011670956 -1.1780409644 C -2.4141286755 1.5184434339 -2.2388472750 C -1.7622960761 0.7839574449 -3.1462485562 C -0.9545203563 0.1620723847 -3.8131724855 C 0.2057811125 -0.5939305518 -4.0147414176 C 1.0496958509 -1.3428269067 -3.5334048589 C 1.7538904501 -2.0108215144 -2.6224716765 C 2.1423213962 -2.4972436987 -1.5400188783 C 2.3242591203 -2.7523567101 -0.2316795873 C 2.3162421843 -2.4904576766 0.9760375349 C 1.9603745664 -2.0099360756 2.1937312734 C 1.4807143369 -1.3377943022 3.0792271951 18 # ORCA AIMD Position Step 1240, t=1240.00 fs, E_Pot=-685.23587296 Hartree, Unit is Angstrom C 0.7352557191 -0.3992730004 3.7168981723 C -0.0608620800 0.5365280355 3.8209036044 C -0.9731230864 1.4990941007 3.4236924195 C -1.6704542654 1.9841028910 2.5556665751 C -2.1591062107 2.3238987998 1.3642133794 C -2.3745918306 2.2764710330 0.1455595790 C -2.5556493319 2.1034791931 -1.1809815909 C -2.4145830768 1.5299213477 -2.2428244247 C -1.7593942647 0.7878067164 -3.1442256479 C -0.9549239045 0.1650568224 -3.8121536586 C 0.2114253853 -0.5945402059 -4.0175935400 C 1.0499648289 -1.3376061581 -3.5423449292 C 1.7549581835 -2.0167429510 -2.6274744733 C 2.1402836910 -2.4958785473 -1.5440344788 C 2.3252206527 -2.7456460548 -0.2280269245 C 2.3112575017 -2.4988284385 0.9704923788 C 1.9517200161 -2.0140322341 2.1887807300 C 1.4790200103 -1.3461692769 3.0864671500 18 # ORCA AIMD Position Step 1241, t=1241.00 fs, E_Pot=-685.23584941 Hartree, Unit is Angstrom C 0.7352273268 -0.4033985858 3.7202848491 C -0.0606162011 0.5305859808 3.8245165153 C -0.9740242122 1.4998641048 3.4296490528 C -1.6638293264 1.9864442391 2.5554882187 C -2.1654803665 2.3236278961 1.3692959504 C -2.3728813965 2.2763054451 0.1486200241 C -2.5510673465 2.1055936923 -1.1833620921 C -2.4149259003 1.5414868338 -2.2466831363 C -1.7563166550 0.7916314294 -3.1431096265 C -0.9539086926 0.1672495996 -3.8112372723 C 0.2153968874 -0.5944412238 -4.0199786281 C 1.0500730005 -1.3321854344 -3.5514609074 C 1.7570070247 -2.0238384150 -2.6304630883 C 2.1375916068 -2.4938218843 -1.5498946702 C 2.3263387770 -2.7384170538 -0.2240815266 C 2.3059438180 -2.5073824533 0.9649202694 C 1.9434315230 -2.0183415047 2.1834844193 C 1.4770773670 -1.3542783843 3.0938580910 18 # ORCA AIMD Position Step 1242, t=1242.00 fs, E_Pot=-685.23568365 Hartree, Unit is Angstrom C 0.7344484121 -0.4066562537 3.7237012655 C -0.0602995940 0.5245160655 3.8277601996 C -0.9740434895 1.4994485367 3.4359752078 C -1.6568985129 1.9888435519 2.5558607159 C -2.1723917634 2.3233953328 1.3720451607 C -2.3714225305 2.2766226167 0.1531053216 C -2.5464252469 2.1076483581 -1.1848335909 C -2.4150879114 1.5529839400 -2.2506311031 C -1.7530530835 0.7954288947 -3.1429219656 C -0.9514810178 0.1686786516 -3.8104262326 C 0.2172651142 -0.5932687346 -4.0220765188 C 1.0506007016 -1.3271179625 -3.5603134605 C 1.7597375375 -2.0317498963 -2.6319731974 C 2.1344153522 -2.4912676498 -1.5570541992 C 2.3275722034 -2.7308339958 -0.2209278058 C 2.3002729272 -2.5158970628 0.9601736280 C 1.9353692155 -2.0226549115 2.1781925292 C 1.4750798851 -1.3623924734 3.1010061075 18 # ORCA AIMD Position Step 1243, t=1243.00 fs, E_Pot=-685.23544725 Hartree, Unit is Angstrom C 0.7330098975 -0.4091740814 3.7271422612 C -0.0600450179 0.5184959644 3.8306509634 C -0.9732300843 1.4978739426 3.4425314177 C -1.6496364123 1.9912401936 2.5568832830 C -2.1797216861 2.3231879803 1.3726751986 C -2.3702867735 2.2774048353 0.1586917128 C -2.5417448020 2.1097467077 -1.1851116498 C -2.4149958963 1.5642787436 -2.2548255855 C -1.7495783619 0.7991922456 -3.1436863650 C -0.9477621711 0.1694495726 -3.8096820141 C 0.2168118413 -0.5908241724 -4.0240082666 C 1.0520160442 -1.3228651343 -3.5685219614 C 1.7627522691 -2.0400007862 -2.6328013819 C 2.1310121982 -2.4885048699 -1.5647148831 C 2.3288833044 -2.7230356478 -0.2195839936 C 2.2942211321 -2.5241896070 0.9569980157 C 1.9273865600 -2.0267610725 2.1732831443 C 1.4731899281 -1.3707455403 3.1075411619 18 # ORCA AIMD Position Step 1244, t=1244.00 fs, E_Pot=-685.23534112 Hartree, Unit is Angstrom C 0.7310855182 -0.4111793197 3.7305696366 C -0.0600017009 0.5127252067 3.8332254464 C -0.9716923695 1.4952241306 3.4491254461 C -1.6420421168 1.9935829871 2.5585892413 C -2.1872668222 2.3229712878 1.3717347729 C -2.3695789918 2.2786258166 0.1648355525 C -2.5370346856 2.1119386849 -1.1840293010 C -2.4145767648 1.5752743983 -2.2593394847 C -1.7458687081 0.8029196932 -3.1454154630 C -0.9429663088 0.1697309331 -3.8089373884 C 0.2140968999 -0.5871333602 -4.0258003190 C 1.0545748353 -1.3197065325 -3.5758339605 C 1.7656104832 -2.0480586510 -2.6338981742 C 2.1276935967 -2.4858756073 -1.5719436927 C 2.3302368939 -2.7151144140 -0.2207873482 C 2.2877763323 -2.5321442033 0.9558669937 C 1.9193606753 -2.0304896682 2.1690965973 C 1.4715026234 -1.3794812701 3.1131846337 18 # ORCA AIMD Position Step 1245, t=1245.00 fs, E_Pot=-685.23545149 Hartree, Unit is Angstrom C 0.7289092064 -0.4129729943 3.7339163788 C -0.0603141162 0.5074016539 3.8355346402 C -0.9695767439 1.4916251810 3.4555380262 C -1.6341493263 1.9958343348 2.5609447916 C -2.1947611022 2.3226966569 1.3700289140 C -2.3694221518 2.2802529975 0.1708431280 C -2.5322919751 2.1142084966 -1.1815727782 C -2.4137616238 1.5859203972 -2.2641391569 C -1.7419162492 0.8066293667 -3.1480977047 C -0.9373787468 0.1697336660 -3.8081109533 C 0.2094795942 -0.5824662191 -4.0273773736 C 1.0582735872 -1.3176963106 -3.5821568481 C 1.7678976144 -2.0554147157 -2.6362111157 C 2.1247689939 -2.4837103525 -1.5778408071 C 2.3315958222 -2.7071077445 -0.2248149110 C 2.2809492155 -2.5397234260 0.9568471580 C 1.9112142643 -2.0337395739 2.1658861704 C 1.4700254632 -1.3886224896 3.1177911528 18 # ORCA AIMD Position Step 1246, t=1246.00 fs, E_Pot=-685.23568250 Hartree, Unit is Angstrom C 0.7267355232 -0.4148841215 3.7370945599 C -0.0610935524 0.5026869388 3.8376368677 C -0.9670472610 1.4872295388 3.4615474485 C -1.6260291150 1.9979720930 2.5638590841 C -2.2019079178 2.3223081010 1.3684889412 C -2.3699365105 2.2822537783 0.1759865106 C -2.5275066152 2.1164779698 -1.1778940271 C -2.4124845909 1.5962064644 -2.2690908545 C -1.7377452669 0.8103668050 -3.1516840482 C -0.9313277990 0.1696941375 -3.8071217189 C 0.2035794966 -0.5773017917 -4.0285853762 C 1.0628660026 -1.3166763659 -3.5875485366 C 1.7692959306 -2.0616686424 -2.6404916216 C 2.1224811181 -2.4822539161 -1.5817450587 C 2.3329163230 -2.6990072196 -0.2314081218 C 2.2737783659 -2.5469603539 0.9595619464 C 1.9029291347 -2.0364977882 2.1637802936 C 1.4686767619 -1.3980600976 3.1213725381 18 # ORCA AIMD Position Step 1247, t=1247.00 fs, E_Pot=-685.23580389 Hartree, Unit is Angstrom C 0.7248084881 -0.4172268193 3.7400156941 C -0.0624018705 0.4986799300 3.8395912475 C -0.9642729711 1.4822109749 3.4669479318 C -1.6177783831 1.9999810233 2.5672082485 C -2.2084208947 2.3217535433 1.3680073143 C -2.3712196449 2.2845976292 0.1796356263 C -2.5226623043 2.1186211287 -1.1733002561 C -2.4106875575 1.6061560417 -2.2739731563 C -1.7334261978 0.8142204628 -3.1560776684 C -0.9251483338 0.1698454941 -3.8059061735 C 0.1971888106 -0.5722468716 -4.0292349175 C 1.0679253957 -1.3163409957 -3.5921777022 C 1.7696455951 -2.0665969925 -2.6471267863 C 2.1209511247 -2.4816068931 -1.5834111277 C 2.3341488449 -2.6907813248 -0.2398400875 C 2.2663257596 -2.5539309549 0.9632835277 C 1.8945443476 -2.0388341376 2.1627741069 C 1.4673045105 -1.4075812314 3.1240790144 18 # ORCA AIMD Position Step 1248, t=1248.00 fs, E_Pot=-685.23556260 Hartree, Unit is Angstrom C 0.7233086781 -0.4202447726 3.7425983435 C -0.0642168529 0.4953828505 3.8414555365 C -0.9614077998 1.4767400303 3.4715719356 C -1.6095207019 2.0018626002 2.5708387813 C -2.2140571938 2.3209821379 1.3692697991 C -2.3733211866 2.2872653239 0.1814194670 C -2.5177473501 2.1204860342 -1.1682067435 C -2.4083100376 1.6158024741 -2.2785403740 C -1.7290762743 0.8183256734 -3.1611280308 C -0.9191484523 0.1703962872 -3.8044280004 C 0.1911284209 -0.5679317148 -4.0291503012 C 1.0729687826 -1.3163246237 -3.5962655123 C 1.7689653623 -2.0701864308 -2.6560515204 C 2.1201430748 -2.4816906084 -1.5830953354 C 2.3352383715 -2.6824032072 -0.2490806169 C 2.2586719567 -2.5607134390 0.9671146245 C 1.8861575743 -2.0409068884 2.1627091786 C 1.4656994575 -1.4168894222 3.1261869252 18 # ORCA AIMD Position Step 1249, t=1249.00 fs, E_Pot=-685.23483552 Hartree, Unit is Angstrom C 0.7223273871 -0.4240750518 3.7447822045 C -0.0664262509 0.4926851432 3.8432816209 C -0.9585817658 1.4709784852 3.4753011062 C -1.6013884824 2.0036276413 2.5745894709 C -2.2186503721 2.3199553908 1.3726183410 C -2.3762337443 2.2902479542 0.1813309285 C -2.5127548706 2.1219252678 -1.1630832465 C -2.4052892017 1.6251689791 -2.2825623745 C -1.7248556327 0.8228544349 -3.1666433245 C -0.9135743819 0.1715062299 -3.8026845233 C 0.1861392655 -0.5649065397 -4.0282023003 C 1.0775337616 -1.3162792259 -3.6000389555 C 1.7674376883 -2.0726097367 -2.6667842601 C 2.1198827269 -2.4822765014 -1.5815035762 C 2.3361337423 -2.6738675325 -0.2580130949 C 2.2508972228 -2.5673624711 0.9701875825 C 1.8779067326 -2.0429369644 2.1633046750 C 1.4636289981 -1.4256537876 3.1280487200 18 # ORCA AIMD Position Step 1250, t=1250.00 fs, E_Pot=-685.23376153 Hartree, Unit is Angstrom C 0.7218543515 -0.4287349905 3.7465372412 C -0.0688345705 0.4903737763 3.8451128072 C -0.9558946929 1.4650660185 3.4780687436 C -1.5935185362 2.0052993659 2.5782964505 C -2.2221152613 2.3186439104 1.3780071517 C -2.3798899185 2.2935495971 0.1797582206 C -2.5076876845 2.1228119318 -1.1583973067 C -2.4015582061 1.6342579287 -2.2858686899 C -1.7209522242 0.8280082638 -3.1724023170 C -0.9085807178 0.1732720166 -3.8007067271 C 0.1827720544 -0.5635693336 -4.0263269710 C 1.0812609468 -1.3159385947 -3.6036882314 C 1.7653520588 -2.0741622171 -2.6785701915 C 2.1199078637 -2.4830458375 -1.5796284241 C 2.3367918012 -2.6651965821 -0.2656214373 C 2.2430639753 -2.5738878690 0.9718284327 C 1.8699488145 -2.0451780436 2.1641987743 C 1.4608741919 -1.4335625464 3.1300280470 18 # ORCA AIMD Position Step 1251, t=1251.00 fs, E_Pot=-685.23273054 Hartree, Unit is Angstrom C 0.7217856684 -0.4341297974 3.7478644361 C -0.0711894423 0.4881643550 3.8469840768 C -0.9534128098 1.4591124058 3.4798558849 C -1.5860437371 2.0069098780 2.5818080386 C -2.2244421365 2.3170310524 1.3850474872 C -2.3841751623 2.2971811318 0.1774011496 C -2.5025593193 2.1230559155 -1.1545518231 C -2.3970523322 1.6430499392 -2.2883646132 C -1.7175561951 0.8339900104 -3.1781821743 C -0.9042146928 0.1757197507 -3.7985573417 C 0.1813258216 -0.5641212764 -4.0235253818 C 1.0839361726 -1.3151522940 -3.6073444675 C 1.7630383838 -2.0751869415 -2.6905533984 C 2.1199331687 -2.4836612949 -1.5785246903 C 2.3371773934 -2.6564360147 -0.2711329173 C 2.2352100542 -2.5802513317 0.9716304359 C 1.8624310944 -2.0478742980 2.1650215595 C 1.4572659588 -1.4403751885 3.1324283277 18 # ORCA AIMD Position Step 1252, t=1252.00 fs, E_Pot=-685.23221970 Hartree, Unit is Angstrom C 0.7219422190 -0.4400711687 3.7487987979 C -0.0732101270 0.4857371648 3.8489217742 C -0.9511708819 1.4532003562 3.4806816174 C -1.5790879618 2.0084946192 2.5849910401 C -2.2256824637 2.3151166566 1.3931123397 C -2.3889443857 2.3011527155 0.1751461715 C -2.4973936841 2.1226122351 -1.1518467178 C -2.3917153601 1.6515003739 -2.2900407182 C -1.7148259465 0.8409735714 -3.1837844446 C -0.9004381522 0.1788164876 -3.7963136370 C 0.1818268905 -0.5665511579 -4.0198590851 C 1.0855073418 -1.3139000102 -3.6110710605 C 1.7608196454 -2.0760180120 -2.7019117710 C 2.1197032784 -2.4838231959 -1.5791255684 C 2.3372599050 -2.6476482364 -0.2741032983 C 2.2273474727 -2.5863709150 0.9694745024 C 1.8554627330 -2.0512132516 2.1654745173 C 1.4527206278 -1.4459708549 3.1354182085 18 # ORCA AIMD Position Step 1253, t=1253.00 fs, E_Pot=-685.23250829 Hartree, Unit is Angstrom C 0.7221007578 -0.4463053162 3.7494041818 C -0.0746310445 0.4827876942 3.8509437373 C -0.9491750178 1.4473857911 3.4805909050 C -1.5727597785 2.0100852234 2.5877438247 C -2.2259294089 2.3129203301 1.4014617490 C -2.3940407379 2.3054606337 0.1738949250 C -2.4922251974 2.1214889848 -1.1504312462 C -2.3855114705 1.6595455516 -2.2909635335 C -1.7128565393 0.8490673256 -3.1890670089 C -0.8971536579 0.1824896941 -3.7940496367 C 0.1840340868 -0.5706389698 -4.0154449986 C 1.0860883478 -1.3122980068 -3.6148584116 C 1.7589728981 -2.0769353804 -2.7119535280 C 2.1190317654 -2.4833069702 -1.5820899923 C 2.3370115719 -2.6389049607 -0.2744737187 C 2.2194684576 -2.5921336856 0.9655127756 C 1.8490908167 -2.0552874932 2.1653975901 C 1.4472661812 -1.4503807058 3.1389806587 18 # ORCA AIMD Position Step 1254, t=1254.00 fs, E_Pot=-685.23348334 Hartree, Unit is Angstrom C 0.7220250395 -0.4525486949 3.7497709217 C -0.0752388516 0.4790732880 3.8530574488 C -0.9474098900 1.4417023207 3.4796444626 C -1.5671441497 2.0117004094 2.5900071359 C -2.2253006620 2.3104823080 1.4093592366 C -2.3993114290 2.3100797021 0.1744117997 C -2.4870980193 2.1197499988 -1.1502727528 C -2.3784345062 1.6671124207 -2.2912605697 C -1.7116512195 0.8582835151 -3.1939647281 C -0.8942468447 0.1866535005 -3.7918204643 C 0.1874689157 -0.5759784392 -4.0104497394 C 1.0859539515 -1.3105927400 -3.6186245714 C 1.7577064207 -2.0781401924 -2.7201789720 C 2.1178237523 -2.4819826833 -1.5877153871 C 2.3364034241 -2.6302820342 -0.2725850615 C 2.2115513081 -2.5974076489 0.9601327477 C 1.8432936231 -2.0600765413 2.1648049231 C 1.4410487631 -1.4537958282 3.1428970071 18 # ORCA AIMD Position Step 1255, t=1255.00 fs, E_Pot=-685.23468566 Hartree, Unit is Angstrom C 0.7215012052 -0.4585299128 3.7500062517 C -0.0749074732 0.4744521806 3.8552626583 C -0.9458427575 1.4361626815 3.4779083667 C -1.5622920918 2.0133401213 2.5917739093 C -2.2239241481 2.3078603425 1.4161690418 C -2.4046232675 2.3149591469 0.1772054984 C -2.4820621456 2.1175127516 -1.1511439955 C -2.3705119972 1.6741332355 -2.2910996996 C -1.7111090328 0.8685261243 -3.1985042390 C -0.8916210337 0.1912354234 -3.7896481031 C 0.1914763394 -0.5820222197 -4.0050784730 C 1.0855140296 -1.3091398606 -3.6222269909 C 1.7571414779 -2.0797373305 -2.7263268426 C 2.1160849529 -2.4798223073 -1.5959062122 C 2.3354093737 -2.6218515012 -0.2691403442 C 2.2035623771 -2.6020605619 0.9539087448 C 1.8379825200 -2.0654558754 2.1638747379 C 1.4343155384 -1.4565459078 3.1467784829 18 # ORCA AIMD Position Step 1256, t=1256.00 fs, E_Pot=-685.23559590 Hartree, Unit is Angstrom C 0.7203707487 -0.4640344087 3.7502223809 C -0.0736199062 0.4689060583 3.8575526531 C -0.9444281393 1.4307608677 3.4754457378 C -1.5582132160 2.0149819485 2.5930921439 C -2.2219245013 2.3051230841 1.4214271163 C -2.4098750930 2.3200258133 0.1824642400 C -2.4771686443 2.1149373083 -1.1526435910 C -2.3618010712 1.6805605508 -2.2906628889 C -1.7110325004 0.8796032688 -3.2027993991 C -0.8892220471 0.1961944257 -3.7875173027 C 0.1953178667 -0.5881556135 -3.9995528740 C 1.0852590017 -1.3083568963 -3.6254884697 C 1.7573006005 -2.0817256018 -2.7304070232 C 2.1139204639 -2.4768995312 -1.6061967204 C 2.3340102547 -2.6136726263 -0.2651042474 C 2.1954565066 -2.6059775430 0.9475314661 C 1.8330202540 -2.0712308968 2.1628998317 C 1.4273737391 -1.4590481586 3.1501379479 18 # ORCA AIMD Position Step 1257, t=1257.00 fs, E_Pot=-685.23595182 Hartree, Unit is Angstrom C 0.7185634161 -0.4689523222 3.7505163689 C -0.0714825100 0.4625569106 3.8599173312 C -0.9431071820 1.4254685352 3.4723141430 C -1.5548819299 2.0165854160 2.5940508185 C -2.2194061148 2.3023414368 1.4248850850 C -2.4150045200 2.3251904379 0.1900514196 C -2.4724665840 2.1122098169 -1.1542468972 C -2.3523798216 1.6863766805 -2.2901186895 C -1.7111611080 0.8912594253 -3.2070299076 C -0.8870295681 0.2015172628 -3.7853880660 C 0.1982746244 -0.5937799489 -3.9940788660 C 1.0856780160 -1.3086559417 -3.6282313967 C 1.7581052460 -2.0839979522 -2.7327112057 C 2.1115253098 -2.4733814956 -1.6178129152 C 2.3321967821 -2.6057886750 -0.2615476829 C 2.1871819389 -2.6090721919 0.9417149344 C 1.8282482832 -2.0771861972 2.1622108211 C 1.4205358635 -1.4617320531 3.1524864744 18 # ORCA AIMD Position Step 1258, t=1258.00 fs, E_Pot=-685.23585765 Hartree, Unit is Angstrom C 0.7161151351 -0.4733044222 3.7509578217 C -0.0687178482 0.4556583948 3.8623433699 C -0.9418118415 1.4202403258 3.4685657848 C -1.5522486651 2.0180951346 2.5947614723 C -2.2164370771 2.2995812544 1.4265351592 C -2.4199907879 2.3303551130 0.1995251920 C -2.4680001173 2.1095234660 -1.1553762436 C -2.3423437859 1.6916007126 -2.2895907259 C -1.7112075930 0.9032149412 -3.2114082515 C -0.8850472294 0.2072088652 -3.7832116694 C 0.1997668667 -0.5984112688 -3.9888112020 C 1.0871514766 -1.3103541662 -3.6303278782 C 1.7593885922 -2.0863572990 -2.7337871080 C 2.1091689853 -2.4695176493 -1.6297460240 C 2.3299638143 -2.5982238330 -0.2594698292 C 2.1786896531 -2.6112911533 0.9370791704 C 1.8235214466 -2.0831311078 2.1620987851 C 1.4140689322 -1.4649697955 3.1534190527 18 # ORCA AIMD Position Step 1259, t=1259.00 fs, E_Pot=-685.23564119 Hartree, Unit is Angstrom C 0.7131723506 -0.4772520422 3.7515743044 C -0.0656381673 0.4485669304 3.8648200829 C -0.9404738855 1.4150249500 3.4642457448 C -1.5502517984 2.0194480777 2.5953388676 C -2.2130401811 2.2968972820 1.4266165129 C -2.4248545775 2.3354242060 0.2101966546 C -2.4638050646 2.1070490384 -1.1555015779 C -2.3317994346 1.6962907038 -2.2891246910 C -1.7109056197 0.9152059177 -3.2161412533 C -0.8832847279 0.2132768482 -3.7809488102 C 0.1994678313 -0.6017671600 -3.9838200680 C 1.0898444323 -1.3135879012 -3.6317454194 C 1.7609231177 -2.0885477220 -2.7343675216 C 2.1071670388 -2.4656122355 -1.6408661317 C 2.3273021598 -2.5909901862 -0.2596096262 C 2.1699514747 -2.6126107295 0.9340204987 C 1.8187322927 -2.0889355944 2.1627559869 C 1.4081542488 -1.4690139091 3.1526826127 18 # ORCA AIMD Position Step 1260, t=1260.00 fs, E_Pot=-685.23560086 Hartree, Unit is Angstrom C 0.7099786075 -0.4810815272 3.7523488592 C -0.0626160763 0.4417097087 3.8673376258 C -0.9390238547 1.4097670467 3.4594018222 C -1.5488301513 2.0205820038 2.5958826538 C -2.2091944625 2.2943305358 1.4255748617 C -2.4296497737 2.3403107708 0.2212085184 C -2.4599085914 2.1049203178 -1.1542034187 C -2.3208650264 1.7005438670 -2.2886707058 C -1.7100407161 0.9270108214 -3.2214023332 C -0.8817344365 0.2197118096 -3.7785859453 C 0.1973476325 -0.6038016677 -3.9790812777 C 1.0936469703 -1.3182618289 -3.6325784798 C 1.7624755892 -2.0903158658 -2.7352271363 C 2.1058365960 -2.4619807825 -1.6500719205 C 2.3241885950 -2.5840950764 -0.2623266618 C 2.1609771712 -2.6130339501 0.9326253045 C 1.8138260793 -2.0945428740 2.1642469846 C 1.4028686591 -1.4739675220 3.1502104987 18 # ORCA AIMD Position Step 1261, t=1261.00 fs, E_Pot=-685.23585260 Hartree, Unit is Angstrom C 0.7068295408 -0.4851521047 3.7532270275 C -0.0600290993 0.4355214789 3.8698848104 C -0.9373974215 1.4044158412 3.4540865733 C -1.5479290578 2.0214403576 2.5964692325 C -2.2048404846 2.2919070212 1.4240134486 C -2.4344577045 2.3449434511 0.2316114774 C -2.4563227656 2.1032157193 -1.1512348299 C -2.3096689846 1.7044926368 -2.2880699498 C -1.7084839617 0.9384827391 -3.2272976373 C -0.8803431863 0.2264612345 -3.7761503765 C 0.1936650060 -0.6046998817 -3.9744829858 C 1.0981674970 -1.3240411792 -3.6330475859 C 1.7638624861 -2.0914705861 -2.7370300657 C 2.1054459093 -2.4588973827 -1.6564551906 C 2.3205772932 -2.5775503658 -0.2675299638 C 2.1518245745 -2.6125789943 0.9326322701 C 1.8088183882 -2.0999921442 2.1664726199 C 1.3981738896 -1.4797627780 3.1461468352 18 # ORCA AIMD Position Step 1262, t=1262.00 fs, E_Pot=-685.23635448 Hartree, Unit is Angstrom C 0.7040139497 -0.4898223713 3.7541312345 C -0.0581989289 0.4303733986 3.8724456203 C -0.9355384565 1.3989298264 3.4483622536 C -1.5475028969 2.0219777398 2.5971482024 C -2.1999030700 2.2896410918 1.4225852312 C -2.4393685050 2.3492692725 0.2404915452 C -2.4530433982 2.1019548045 -1.1465449154 C -2.2983431939 1.7082907722 -2.2870732695 C -1.7062066891 0.9495660421 -3.2338467616 C -0.8790033245 0.2334198015 -3.7737145667 C 0.1888846039 -0.6048091950 -3.9698617253 C 1.1028085621 -1.3304136840 -3.6334653305 C 1.7650088570 -2.0919453411 -2.7401520088 C 2.1061566264 -2.4565348329 -1.6594866245 C 2.3164051777 -2.5713781830 -0.2747190267 C 2.1425962658 -2.6112738392 0.9334899822 C 1.8037940856 -2.1054157266 2.1691726516 C 1.3939277875 -1.4861750065 3.1408335374 18 # ORCA AIMD Position Step 1263, t=1263.00 fs, E_Pot=-685.23697924 Hartree, Unit is Angstrom C 0.7017465071 -0.4953661885 3.7549806330 C -0.0573310072 0.4264999719 3.8749969026 C -0.9334021502 1.3932797705 3.4423016754 C -1.5475142441 2.0221630632 2.5979447964 C -2.1943205710 2.2875425391 1.4218587288 C -2.4444575952 2.3532529438 0.2471118988 C -2.4500496889 2.1011042306 -1.1402708580 C -2.2870140202 1.7120930472 -2.2853795411 C -1.7032823600 0.9603020553 -3.2409751909 C -0.8775507462 0.2404307150 -3.7713910716 C 0.1835586931 -0.6045444617 -3.9650450219 C 1.1068835414 -1.3367868536 -3.6341828602 C 1.7659809116 -2.0918317497 -2.7445698131 C 2.1079854295 -2.4549248570 -1.6591374615 C 2.3116052279 -2.5656108066 -0.2830978103 C 2.1334230403 -2.6091528483 0.9344795607 C 1.7988976424 -2.1110255331 2.1719478098 C 1.3899096645 -1.4928604928 3.1347690633 18 # ORCA AIMD Position Step 1264, t=1264.00 fs, E_Pot=-685.23760559 Hartree, Unit is Angstrom C 0.7001132627 -0.5019024656 3.7557099800 C -0.0574731952 0.4239475653 3.8775060556 C -0.9309557611 1.3874497348 3.4359869415 C -1.5479310868 2.0219807467 2.5988685985 C -2.1880787282 2.2856254148 1.4221812726 C -2.4497588591 2.3568726916 0.2510475443 C -2.4473063971 2.1005911894 -1.1327012106 C -2.2757911800 1.7160333880 -2.2826880322 C -1.6998688149 0.9708182992 -3.2485215979 C -0.8757806493 0.2472979168 -3.7693194122 C 0.1782107648 -0.6042953862 -3.9598906068 C 1.1097411110 -1.3425932916 -3.6355275154 C 1.7669758155 -2.0913631938 -2.7498690271 C 2.1108028766 -2.4539557201 -1.6558868162 C 2.3061233843 -2.5602875746 -0.2917241548 C 2.1244418225 -2.6062549463 0.9348622221 C 1.7943100309 -2.1170824913 2.1743125473 C 1.3858597199 -1.4994168805 3.1285367505 18 # ORCA AIMD Position Step 1265, t=1265.00 fs, E_Pot=-685.23820517 Hartree, Unit is Angstrom C 0.6990487165 -0.5093624435 3.7562843332 C -0.0585067896 0.4225608298 3.8799301226 C -0.9281798337 1.3814367531 3.4295064962 C -1.5487231332 2.0214298254 2.5999221773 C -2.1812368993 2.2839161352 1.4235889937 C -2.4552426668 2.3601145626 0.2522692074 C -2.4447700084 2.1003203794 -1.1242245770 C -2.2647580451 1.7202061304 -2.2787529144 C -1.6961749785 0.9813031531 -3.2562572562 C -0.8734776134 0.2538125246 -3.7676448558 C 0.1732490973 -0.6043600034 -3.9543107015 C 1.1108710549 -1.3473823247 -3.6377450462 C 1.7682681332 -2.0908539010 -2.7553711547 C 2.1143694108 -2.4534082035 -1.6506099187 C 2.2999326253 -2.5554507325 -0.2996568701 C 2.1157748515 -2.6026228374 0.9340107741 C 1.7902126666 -2.1238462843 2.1757770930 C 1.3815285866 -1.5054575852 3.1227080726 18 # ORCA AIMD Position Step 1266, t=1266.00 fs, E_Pot=-685.23886033 Hartree, Unit is Angstrom C 0.6983500843 -0.5175020066 3.7567040091 C -0.0601734547 0.4220144475 3.8822194515 C -0.9250672471 1.3752488493 3.4229513613 C -1.5498595781 2.0205217602 2.6011064688 C -2.1739368610 2.2824571402 1.4257985789 C -2.4608092396 2.3629690681 0.2511447321 C -2.4423952267 2.1001912890 -1.1152761006 C -2.2539663370 1.7246533331 -2.2734277640 C -1.6924146771 0.9919626682 -3.2639191316 C -0.8704601537 0.2597916562 -3.7664908965 C 0.1689216047 -0.6049081192 -3.9482828378 C 1.1099770164 -1.3508873750 -3.6409525917 C 1.7701332492 -2.0906141254 -2.7603226333 C 2.1183912494 -2.4530115809 -1.6443940242 C 2.2930413414 -2.5511410991 -0.3060763136 C 2.1075160425 -2.5983036707 0.9314985084 C 1.7867455572 -2.1315146239 2.1759457082 C 1.3767287334 -1.5106901028 3.1177372203 18 # ORCA AIMD Position Step 1267, t=1267.00 fs, E_Pot=-685.23966687 Hartree, Unit is Angstrom C 0.6977214497 -0.5259520628 3.7570015664 C -0.0621293181 0.4218763416 3.8843237223 C -0.9216235314 1.3689051279 3.4164107687 C -1.5513095370 2.0192767575 2.6024223785 C -2.1663883981 2.2813041373 1.4282828882 C -2.4663000944 2.3654313301 0.2483580132 C -2.4401412289 2.1001131408 -1.1062897652 C -2.2434350684 1.7293600517 -2.2666927282 C -1.6887575298 1.0029726049 -3.2712446371 C -0.8666282664 0.2651209414 -3.7659332851 C 0.1653064692 -0.6059746803 -3.9418495751 C 1.1070139423 -1.3530612594 -3.6451121506 C 1.7727761550 -2.0908752692 -2.7640709268 C 2.1225768955 -2.4524983975 -1.6383451947 C 2.2854951492 -2.5473945115 -0.3103797037 C 2.0997229034 -2.5933490850 0.9271442186 C 1.7839673521 -2.1401645951 2.1746096263 C 1.3713785824 -1.5149812376 3.1138689982 18 # ORCA AIMD Position Step 1268, t=1268.00 fs, E_Pot=-685.24057982 Hartree, Unit is Angstrom C 0.6968277671 -0.5342829020 3.7572345372 C -0.0640075693 0.4216844581 3.8861991545 C -0.9178674342 1.3624348756 3.4099643832 C -1.5530381667 2.0177181791 2.6038748712 C -2.1588411313 2.2805179443 1.4303954130 C -2.4715236441 2.3675046291 0.2447748905 C -2.4379769416 2.1000135879 -1.0976597894 C -2.2331553238 1.7342627280 -2.2586582864 C -1.6852842966 1.0144291543 -3.2780133004 C -0.8620043183 0.2697935619 -3.7659793803 C 0.1623298857 -0.6074717332 -3.9351076539 C 1.1021872992 -1.3540780835 -3.6500311649 C 1.7762863063 -2.0917443346 -2.7661804948 C 2.1266787133 -2.4516440066 -1.6334239696 C 2.2773731723 -2.5442385602 -0.3122549624 C 2.0924164306 -2.5878176854 0.9210175833 C 1.7818312657 -2.1497175031 2.1718057649 C 1.3655266842 -1.5183927664 3.1110892664 18 # ORCA AIMD Position Step 1269, t=1269.00 fs, E_Pot=-685.24135192 Hartree, Unit is Angstrom C 0.6953547594 -0.5420794124 3.7574728462 C -0.0654723803 0.4210111123 3.8878148785 C -0.9138364455 1.3558842503 3.4036744067 C -1.5550112508 2.0158677963 2.6054624023 C -2.1515408012 2.2801540536 1.4315130691 C -2.4762881447 2.3692032194 0.2413007261 C -2.4358833652 2.0998461183 -1.0897159084 C -2.2230930364 1.7392545979 -2.2495581998 C -1.6819690906 1.0263306224 -3.2840625287 C -0.8567510890 0.2739280655 -3.7665614237 C 0.1597988037 -0.6092175062 -3.9281969627 C 1.0959199253 -1.3543013474 -3.6553899092 C 1.7806235683 -2.0931918018 -2.7664897460 C 2.1305220763 -2.4502934324 -1.6303182587 C 2.2687819411 -2.5416882026 -0.3117344528 C 2.0855789129 -2.5817745912 0.9134306170 C 1.7801876084 -2.1599424702 2.1678113711 C 1.3593406586 -1.5211670348 3.1091404668 18 # ORCA AIMD Position Step 1270, t=1270.00 fs, E_Pot=-685.24163122 Hartree, Unit is Angstrom C 0.6930529181 -0.5490007267 3.7577888596 C -0.0662707206 0.4195276311 3.8891534516 C -0.9095828478 1.3493116082 3.3975787973 C -1.5571914030 2.0137381859 2.6071778440 C -2.1446955785 2.2802527646 1.4311461035 C -2.4804294072 2.3705511095 0.2387437329 C -2.4338564352 2.0995976404 -1.0826870147 C -2.2131944237 1.7442008478 -2.2397249624 C -1.6786789149 1.0385740740 -3.2893003453 C -0.8511642951 0.2777643746 -3.7675437290 C 0.1574432806 -0.6109717414 -3.9212848573 C 1.0887944425 -1.3542317195 -3.6607854194 C 1.7856274171 -2.0950647475 -2.7651109303 C 2.1340153974 -2.4483716521 -1.6293707866 C 2.2598495684 -2.5397421761 -0.3092315395 C 2.0791550751 -2.5752908405 0.9049234903 C 1.7788082443 -2.1704934373 2.1630914735 C 1.3530775512 -1.5236840807 3.1075804441 18 # ORCA AIMD Position Step 1271, t=1271.00 fs, E_Pot=-685.24117265 Hartree, Unit is Angstrom C 0.6897731031 -0.5548341760 3.7582349538 C -0.0662369560 0.4170156075 3.8902191317 C -0.9051920340 1.3428029756 3.3916778553 C -1.5595337147 2.0113288335 2.6090107079 C -2.1384516611 2.2808325646 1.4290112265 C -2.4838315754 2.3715857084 0.2377270209 C -2.4319055850 2.0992777568 -1.0767063026 C -2.2033937338 1.7489623661 -2.2295491689 C -1.6751987871 1.0509731107 -3.2937031449 C -0.8456328352 0.2816390823 -3.7687436739 C 0.1549729530 -0.6124846185 -3.9145388273 C 1.0814513947 -1.3544120829 -3.6658060680 C 1.7910541063 -2.0971319772 -2.7623838277 C 2.1371513779 -2.4458867669 -1.6305639876 C 2.2507199706 -2.5383825475 -0.3055068399 C 2.0730616492 -2.5684486745 0.8962055132 C 1.7774161515 -2.1809572525 2.1582314799 C 1.3470286375 -1.5263789623 3.1058846123 18 # ORCA AIMD Position Step 1272, t=1272.00 fs, E_Pot=-685.24004029 Hartree, Unit is Angstrom C 0.6854934086 -0.5595338006 3.7588331845 C -0.0653240153 0.4134032708 3.8910295075 C -0.9007689276 1.3364610357 3.3859389201 C -1.5619863619 2.0086206484 2.6109411450 C -2.1328729597 2.2818865248 1.4250807425 C -2.4864400271 2.3723481996 0.2386057957 C -2.4300534627 2.0989269568 -1.0717883807 C -2.1936165189 1.7534007726 -2.2194498843 C -1.6712837065 1.0633108061 -3.2972870729 C -0.8405747884 0.2859249911 -3.7699648642 C 0.1521371861 -0.6135428509 -3.9081089359 C 1.0744978165 -1.3553538839 -3.6700756690 C 1.7966006759 -2.0991067769 -2.7588461488 C 2.1400004091 -2.4429252628 -1.6335437708 C 2.2415433854 -2.5375788606 -0.3015671785 C 2.0671937876 -2.5613307386 0.8880864274 C 1.7757364544 -2.1909296519 2.1538196276 C 1.3414594177 -1.5296558809 3.1035568947 18 # ORCA AIMD Position Step 1273, t=1273.00 fs, E_Pot=-685.23863823 Hartree, Unit is Angstrom C 0.6803219755 -0.5632273533 3.7595642700 C -0.0635950869 0.4087546291 3.8916100328 C -0.8964272547 1.3303949266 3.3803132647 C -1.5644973495 2.0055840264 2.6129287917 C -2.1279386175 2.2833850399 1.4195858565 C -2.4882635134 2.3728761456 0.2414365145 C -2.4283356480 2.0986142542 -1.0678299181 C -2.1837872683 1.7573894991 -2.2098443210 C -1.6666991398 1.0753788148 -3.3000894110 C -0.8363792236 0.2909775612 -3.7710249120 C 0.1487800838 -0.6140130911 -3.9021098363 C 1.0684138511 -1.3574580142 -3.6732959432 C 1.8019418500 -2.1006844679 -2.7551652489 C 2.1426887058 -2.4396350068 -1.6377081948 C 2.2324682971 -2.5372952276 -0.2985090294 C 2.0614421971 -2.5540195911 0.8813672284 C 1.7735337873 -2.2000665527 2.1503700091 C 1.3365604791 -1.5338155598 3.1002216878 18 # ORCA AIMD Position Step 1274, t=1274.00 fs, E_Pot=-685.23747763 Hartree, Unit is Angstrom C 0.6745027077 -0.5662304257 3.7603585432 C -0.0612244057 0.4032769329 3.8919939864 C -0.8922814352 1.3247097515 3.3747433354 C -1.5670185695 2.0021882851 2.6149095408 C -2.1235407216 2.2852715703 1.4130206788 C -2.4893763557 2.3732067836 0.2459628302 C -2.4267953730 2.0984257274 -1.0646425130 C -2.1738353877 1.7608240752 -2.2011134638 C -1.6612724232 1.0870185692 -3.3021360432 C -0.8333447314 0.2970776398 -3.7717861787 C 0.1448826932 -0.6138778788 -3.8966098794 C 1.0634857640 -1.3609539915 -3.6752686446 C 1.8067565951 -2.1015724065 -2.7520686907 C 2.1453771505 -2.4362035190 -1.6423247309 C 2.2236222055 -2.5374968540 -0.2972939155 C 2.0557181288 -2.5465929900 0.8766913832 C 1.7706399657 -2.2081239518 2.1482522988 C 1.3324155740 -1.5390031711 3.0956900224 18 # ORCA AIMD Position Step 1275, t=1275.00 fs, E_Pot=-685.23689076 Hartree, Unit is Angstrom C 0.6683980432 -0.5690201102 3.7610967525 C -0.0584838689 0.3973044214 3.8922143669 C -0.8884272961 1.3194885883 3.3691881438 C -1.5695113847 1.9984130351 2.6167898451 C -2.1194954968 2.2874686058 1.4061122974 C -2.4899162127 2.3733730578 0.2516367912 C -2.4254779582 2.0984512789 -1.0619904212 C -2.1637091764 1.7636313246 -2.1935735756 C -1.6549215037 1.0981481798 -3.3034245671 C -0.8316293732 0.3043819202 -3.7721733948 C 0.1405716051 -0.6132388086 -3.8916241470 C 1.0597705965 -1.3658706766 -3.6759072229 C 1.8107625997 -2.1015236036 -2.7502488638 C 2.1482280365 -2.4328278650 -1.6466699017 C 2.2150962656 -2.5381533967 -0.2985378340 C 2.0499782886 -2.5391287141 0.8743904668 C 1.7669744030 -2.2149815840 2.1476516453 C 1.3289838595 -1.5451783293 3.0900003885 18 # ORCA AIMD Position Step 1276, t=1276.00 fs, E_Pot=-685.23681456 Hartree, Unit is Angstrom C 0.6624471591 -0.5721769578 3.7616244279 C -0.0557112413 0.3912606172 3.8922980747 C -0.8849278542 1.3147792111 3.3636408934 C -1.5719521731 1.9942591520 2.6184487028 C -2.1155656605 2.2898847380 1.3997503875 C -2.4900717411 2.3734049177 0.2576917373 C -2.4244200391 2.0987701643 -1.0596469789 C -2.1533889652 1.7657783658 -2.1874421876 C -1.6476722842 1.1087760911 -3.3039120673 C -0.8312233718 0.3128850119 -3.7721868909 C 0.1360939087 -0.6122939214 -3.8871249840 C 1.0571045336 -1.3720382422 -3.6752313315 C 1.8137557699 -2.1003738066 -2.7502433172 C 2.1513692294 -2.4296767404 -1.6501817719 C 2.2069320986 -2.5392377180 -0.3023556423 C 2.0442420969 -2.5317100178 0.8743738242 C 1.7625559309 -2.2206566710 2.1485437251 C 1.3261014322 -1.5521139925 3.0834292287 18 # ORCA AIMD Position Step 1277, t=1277.00 fs, E_Pot=-685.23687794 Hartree, Unit is Angstrom C 0.6570974689 -0.5762940883 3.7617763424 C -0.0532575580 0.3855907772 3.8922612265 C -0.8818045741 1.3105853338 3.3581359503 C -1.5743326882 1.9897547202 2.6197500072 C -2.1114976712 2.2924243179 1.3948627100 C -2.4900575225 2.3733309611 0.2632724240 C -2.4236392276 2.0994342577 -1.0574541005 C -2.1428955571 1.7672835504 -2.1828049617 C -1.6396589150 1.1190037367 -3.3035158191 C -0.8319374431 0.3224041336 -3.7719062008 C 0.1317621441 -0.6112929572 -3.8830531510 C 1.0551454451 -1.3791214678 -3.6733552313 C 1.8156474473 -2.0980763895 -2.7523202458 C 2.1548609865 -2.4268535653 -1.6525903628 C 2.1991209588 -2.5407219130 -0.3083330090 C 2.0385891239 -2.5244291696 0.8761279951 C 1.7575047051 -2.2253083722 2.1506873830 C 1.3234981984 -1.5594207627 3.0764723680 18 # ORCA AIMD Position Step 1278, t=1278.00 fs, E_Pot=-685.23672405 Hartree, Unit is Angstrom C 0.6527201114 -0.5818648884 3.7614060389 C -0.0514188101 0.3806712843 3.8921048499 C -0.8790361238 1.3068656384 3.3527469221 C -1.5766579883 1.9849528318 2.6205614727 C -2.1070741730 2.2950039891 1.3922464489 C -2.4900714617 2.3731764146 0.2676105741 C -2.4231242138 2.1004570646 -1.0553621897 C -2.1322938040 1.7682213671 -2.1795981495 C -1.6311039800 1.1290148288 -3.3021258059 C -0.8334183548 0.3325927078 -3.7714822995 C 0.1278839035 -0.6104795175 -3.8793317548 C 1.0534388411 -1.3866781991 -3.6704695743 C 1.8164862632 -2.0947185265 -2.7564153498 C 2.1586796724 -2.4243751606 -1.6539794326 C 2.1916154692 -2.5425738510 -0.3156427672 C 2.0331372007 -2.5173855931 0.8788380700 C 1.7520282541 -2.2292242486 2.1536470672 C 1.3208316141 -1.5665991704 3.0697894959 18 # ORCA AIMD Position Step 1279, t=1279.00 fs, E_Pot=-685.23626977 Hartree, Unit is Angstrom C 0.6495316445 -0.5891776228 3.7604150694 C -0.0503704955 0.3767199271 3.8918089453 C -0.8765656803 1.3035422217 3.3475778570 C -1.5789396002 1.9799226252 2.6207774722 C -2.1021718200 2.2975672544 1.3923931377 C -2.4902441628 2.3729597458 0.2702039350 C -2.4228320582 2.1018126738 -1.0534423661 C -2.1216900916 1.7687205991 -2.1776138885 C -1.6222786232 1.1390449244 -3.2996255887 C -0.8351932587 0.3429814131 -3.7711175272 C 0.1246988211 -0.6100385874 -3.8758824452 C 1.0514915441 -1.3942266094 -3.6668178579 C 1.8164527693 -2.0905108610 -2.7621471682 C 2.1627244709 -2.4221741474 -1.6547531658 C 2.1843494435 -2.5447554040 -0.3232550051 C 2.0280117751 -2.5106797370 0.8815806268 C 1.7463912640 -2.2327794268 2.1568535110 C 1.3177359673 -1.5731165822 3.0641113109 18 # ORCA AIMD Position Step 1280, t=1280.00 fs, E_Pot=-685.23570382 Hartree, Unit is Angstrom C 0.6475443569 -0.5982442314 3.7587748289 C -0.0501285882 0.3737416912 3.8913320773 C -0.8743110459 1.3005113424 3.3427503749 C -1.5811873738 1.9747392204 2.6203393885 C -2.0968055204 2.3000948648 1.3953658360 C -2.4905998650 2.3726885263 0.2709378703 C -2.4226927952 2.1034433683 -1.0518629280 C -2.1112250360 1.7689545233 -2.1765326345 C -1.6134506216 1.1493322270 -3.2959236401 C -0.8367375595 0.3530432427 -3.7710328059 C 0.1223372172 -0.6100619340 -3.8726393446 C 1.0488381952 -1.4013053541 -3.6626723092 C 1.8158274240 -2.0857537642 -2.7689061492 C 2.1668432653 -2.4201250353 -1.6555159025 C 2.1772589204 -2.5472232258 -0.3301641172 C 2.0233186592 -2.5044050455 0.8835139977 C 1.7408693649 -2.2363685966 2.1597004415 C 1.3138857748 -1.5785022878 3.0601178466 18 # ORCA AIMD Position Step 1281, t=1281.00 fs, E_Pot=-685.23528766 Hartree, Unit is Angstrom C 0.6465609613 -0.6087850349 3.7565386709 C -0.0505527688 0.3715283235 3.8906145145 C -0.8721788059 1.2976573373 3.3383910138 C -1.5833981137 1.9694714590 2.6192508804 C -2.0911397892 2.3026067979 1.4007782964 C -2.4910461181 2.3723584411 0.2700988986 C -2.4226209379 2.1052759917 -1.0508382872 C -2.1010634188 1.7691246634 -2.1759712740 C -1.6048228719 1.1600529797 -3.2909925833 C -0.8375582146 0.3622743168 -3.7714278046 C 0.1208027728 -0.6105325915 -3.8695601339 C 1.0450945702 -1.4075231694 -3.6583085604 C 1.8149423197 -2.0807888523 -2.7759804725 C 2.1708661382 -2.4180823620 -1.6569070655 C 2.1702997059 -2.5499299064 -0.3355788020 C 2.0191267154 -2.4986406110 0.8840151844 C 1.7356944825 -2.2403207999 2.1616629992 C 1.3090651426 -1.5824487090 3.0583045751 18 # ORCA AIMD Position Step 1282, t=1282.00 fs, E_Pot=-685.23511155 Hartree, Unit is Angstrom C 0.6462105369 -0.6202708656 3.7538429419 C -0.0513883282 0.3697125975 3.8895860101 C -0.8700768180 1.2948655237 3.3346194624 C -1.5855458315 1.9641708192 2.6175854606 C -2.0854628644 2.3051545593 1.4078823845 C -2.4913975711 2.3719570145 0.2682774504 C -2.4225313161 2.1072411828 -1.0505621119 C -2.0913807787 1.7694413679 -2.1755367871 C -1.5964776695 1.1712580775 -3.2849091715 C -0.8372748957 0.3702780807 -3.7724387481 C 0.1199757701 -0.6113288891 -3.8666313009 C 1.0399980535 -1.4125950848 -3.6539802235 C 1.8141287425 -2.0759489630 -2.7826818433 C 2.1746359457 -2.4159184342 -1.6594423402 C 2.1634585923 -2.5528247743 -0.3390520145 C 2.0154593100 -2.4934450885 0.8827550927 C 1.7310047284 -2.2448196379 2.1624094431 C 1.3032281882 -1.5848986581 3.0588648799 18 # ORCA AIMD Position Step 1283, t=1283.00 fs, E_Pot=-685.23496160 Hartree, Unit is Angstrom C 0.6460122170 -0.6320073228 3.7508989907 C -0.0523318632 0.3678561272 3.8881757847 C -0.8679253076 1.2920323896 3.3315368214 C -1.5875773050 1.9588640548 2.6154852390 C -2.0801315075 2.3078084867 1.4157249418 C -2.4914227403 2.3714684651 0.2662030023 C -2.4223539452 2.1092924071 -1.0511431533 C -2.0823474503 1.7701062630 -2.1748741196 C -1.5883427755 1.1828311148 -3.2778801657 C -0.8356793128 0.3768293691 -3.7741061575 C 0.1196335800 -0.6122410381 -3.8638713485 C 1.0334352820 -1.4163687417 -3.6498896557 C 1.8136665430 -2.0715135587 -2.7884508139 C 2.1780294557 -2.4135513216 -1.6634021270 C 2.1567580354 -2.5558557908 -0.3405423818 C 2.0122941682 -2.4888515886 0.8797176945 C 1.7268146887 -2.2498573565 2.1618676400 C 1.2965299502 -1.5860903919 3.0616289128 18 # ORCA AIMD Position Step 1284, t=1284.00 fs, E_Pot=-685.23445344 Hartree, Unit is Angstrom C 0.6454455294 -0.6432360393 3.7479753865 C -0.0530967584 0.3655395694 3.8863229683 C -0.8656646042 1.2890731678 3.3292156601 C -1.5894116005 1.9535483879 2.6131483820 C -2.0755102112 2.3106446353 1.4233177587 C -2.4908927948 2.3708761692 0.2645727725 C -2.4220477097 2.1114201239 -1.0525525035 C -2.0741119987 1.7712976777 -2.1737023691 C -1.5801867786 1.1944852947 -3.2702437945 C -0.8327543916 0.3819035053 -3.7763629502 C 0.1194763202 -0.6129935653 -3.8613270987 C 1.0254516771 -1.4188366501 -3.6461663397 C 1.8137450270 -2.0676741122 -2.7929307814 C 2.1809704170 -2.4109607309 -1.6687800985 C 2.1502543167 -2.5589714394 -0.3404030467 C 2.0095680372 -2.4848668005 0.8751736839 C 1.7230205971 -2.2552453828 2.1602161756 C 1.2893112791 -1.5865368220 3.0660887694 18 # ORCA AIMD Position Step 1285, t=1285.00 fs, E_Pot=-685.23334497 Hartree, Unit is Angstrom C 0.6440239480 -0.6532462470 3.7453704205 C -0.0534696940 0.3624417387 3.8839846147 C -0.8632687739 1.2859344050 3.3276867726 C -1.5909384241 1.9481846258 2.6108132103 C -2.0719179686 2.3137345403 1.4297855103 C -2.4896192092 2.3701655005 0.2639287463 C -2.4216057615 2.1136555180 -1.0546160189 C -2.0667863967 1.7731587714 -2.1718340290 C -1.5716542016 1.2058056525 -3.2624374004 C -0.8286617538 0.3856732096 -3.7790467404 C 0.1191685915 -0.6132841270 -3.8590682902 C 1.0162466793 -1.4201355696 -3.6428508723 C 1.8144363846 -2.0645132660 -2.7960016354 C 2.1834331669 -2.4081883144 -1.6753067970 C 2.1440306053 -2.5621260704 -0.3393011801 C 2.0071867800 -2.4814729504 0.8696150788 C 1.7194294793 -2.2606645786 2.1578251919 C 1.2820437863 -1.5869481857 3.0714921551 18 # ORCA AIMD Position Step 1286, t=1286.00 fs, E_Pot=-685.23184833 Hartree, Unit is Angstrom C 0.6413519035 -0.6614580053 3.7433770077 C -0.0533300855 0.3583671243 3.8811400127 C -0.8607508390 1.2826021765 3.3269390485 C -1.5920349259 1.9427084822 2.6087121557 C -2.0695902291 2.3171329588 1.4344791593 C -2.4874739733 2.3693238001 0.2645908836 C -2.4210605014 2.1160741486 -1.0570179694 C -2.0604260543 1.7757790567 -2.1692110267 C -1.5623303999 1.2163230743 -3.2549310366 C -0.8236895562 0.3884596975 -3.7819285923 C 0.1183800335 -0.6128176048 -3.8571790612 C 1.0061372268 -1.4205173278 -3.6398967398 C 1.8156914147 -2.0620022142 -2.7977854139 C 2.1854419166 -2.4053314055 -1.6825020638 C 2.1381864523 -2.5652837403 -0.3380919826 C 2.0050362069 -2.4786335744 0.8636718198 C 1.7158162668 -2.2657523209 2.1551372353 C 1.2752379970 -1.5881011231 3.0770012866 18 # ORCA AIMD Position Step 1287, t=1287.00 fs, E_Pot=-685.23062954 Hartree, Unit is Angstrom C 0.6371788500 -0.6675061150 3.7422364242 C -0.0526593714 0.3532663028 3.8777987920 C -0.8581728849 1.2791126654 3.3269118976 C -1.5925708712 1.9370381683 2.6070558187 C -2.0686611818 2.3208693789 1.4370222831 C -2.4843992221 2.3683431745 0.2666420543 C -2.4204729528 2.1187800773 -1.0593506959 C -2.0550340540 1.7791981089 -2.1658857073 C -1.5518129885 1.2255871361 -3.2481653492 C -0.8181959200 0.3906728381 -3.7847555160 C 0.1168356360 -0.6113523111 -3.8557496225 C 0.9955052567 -1.4202976348 -3.6371965212 C 1.8173580342 -2.0600226785 -2.7985974576 C 2.1870630328 -2.4025266733 -1.6897696218 C 2.1328228404 -2.5684180190 -0.3376462832 C 2.0030036256 -2.4763071002 0.8579828573 C 1.7119625461 -2.2701658801 2.1525873735 C 1.2693607507 -1.5907105339 3.0818352445 18 # ORCA AIMD Position Step 1288, t=1288.00 fs, E_Pot=-685.23042763 Hartree, Unit is Angstrom C 0.6314532665 -0.6713089445 3.7420933424 C -0.0515408085 0.3472416048 3.8740028111 C -0.8556450243 1.2755535385 3.3275050292 C -1.5924270803 1.9310974041 2.6059957476 C -2.0691528406 2.3249357666 1.4373486706 C -2.4804116922 2.3672255448 0.2699409716 C -2.4199235968 2.1218897898 -1.0611701972 C -2.0505599138 1.7833959878 -2.1620274457 C -1.5397906027 1.2332365137 -3.2424842398 C -0.8125536632 0.3927458167 -3.7872887012 C 0.1143570387 -0.6087408847 -3.8548653568 C 0.9847451273 -1.4197998497 -3.6346126679 C 1.8192105564 -2.0583970996 -2.7988830145 C 2.1883906247 -2.3999328751 -1.6964828247 C 2.1280320730 -2.5715072885 -0.3386878589 C 2.0009950555 -2.4744617458 0.8530801344 C 1.7076982533 -2.2736345263 2.1505251668 C 1.2647533225 -1.5953024642 3.0853996273 18 # ORCA AIMD Position Step 1289, t=1289.00 fs, E_Pot=-685.23150028 Hartree, Unit is Angstrom C 0.6243657077 -0.6731200918 3.7429600843 C -0.0501610071 0.3405578101 3.8698298267 C -0.8533122511 1.2720549454 3.3285923427 C -1.5915178129 1.9248434800 2.6055959118 C -2.0709681512 2.3292777336 1.4357175784 C -2.4756083140 2.3659851705 0.2741396288 C -2.4194981395 2.1255098509 -1.0620582407 C -2.0469057558 1.7882914275 -2.1579081066 C -1.5261162382 1.2390562246 -3.2380788324 C -0.8071035899 0.3950707877 -3.7893393828 C 0.1109011982 -0.6049686307 -3.8545966872 C 0.9742130715 -1.4192976225 -3.6320126280 C 1.8209892929 -2.0569272958 -2.7991334774 C 2.1895274284 -2.3977092833 -1.7020705717 C 2.1238891479 -2.5745260406 -0.3416512244 C 1.9989496706 -2.4730877033 0.8492845990 C 1.7029324329 -2.2759938433 2.1491595462 C 1.2615736218 -1.6021171956 3.0873764403 18 # ORCA AIMD Position Step 1290, t=1290.00 fs, E_Pot=-685.23331365 Hartree, Unit is Angstrom C 0.6163573550 -0.6735414899 3.7447072852 C -0.0488048992 0.3336409511 3.8653899078 C -0.8513283004 1.2687655537 3.3300435255 C -1.5898159616 1.9182911510 2.6058110375 C -2.0738920124 2.3337935616 1.4327067799 C -2.4701652964 2.3646504519 0.2787093383 C -2.4192696829 2.1297155041 -1.0616916219 C -2.0439352303 1.7937507427 -2.1538656929 C -1.5108560001 1.2430288364 -3.2349445002 C -0.8021089912 0.3979412375 -3.7908015400 C 0.1065831244 -0.6001763161 -3.8549876508 C 0.9641786964 -1.4189692852 -3.6292977237 C 1.8224461331 -2.0554330010 -2.7997906553 C 2.1905617844 -2.3959883469 -1.7061121489 C 2.1204386614 -2.5774392045 -0.3465895174 C 1.9968482789 -2.4722017951 0.8466411984 C 1.6976722302 -2.2772133528 2.1485150719 C 1.2597649393 -1.6110617046 3.0877737692 18 # ORCA AIMD Position Step 1291, t=1291.00 fs, E_Pot=-685.23480105 Hartree, Unit is Angstrom C 0.6080617312 -0.6734551523 3.7470928022 C -0.0478296246 0.3270368600 3.8608099330 C -0.8498217413 1.2658190649 3.3317510836 C -1.5873680725 1.9115202162 2.6064861959 C -2.0776157108 2.3383487663 1.4291478650 C -2.4643194617 2.3632619688 0.2830000025 C -2.4192790839 2.1345358190 -1.0599038732 C -2.0414877394 1.7996142906 -2.1502408341 C -1.4942892080 1.2453628036 -3.2328674487 C -0.7977156355 0.4015112414 -3.7916773354 C 0.1016630216 -0.5946508802 -3.8560499492 C 0.9547870920 -1.4188743552 -3.6264178247 C 1.8233915884 -2.0537870147 -2.8011539472 C 2.1915453833 -2.3948463404 -1.7084277050 C 2.1176867052 -2.5802054521 -0.3531691064 C 1.9947078513 -2.4718437716 0.8449201884 C 1.6920249687 -2.2774103021 2.1484074017 C 1.2590650259 -1.6217371089 3.0869216393 18 # ORCA AIMD Position Step 1292, t=1292.00 fs, E_Pot=-685.23504722 Hartree, Unit is Angstrom C 0.6001935298 -0.6738800373 3.7498177380 C -0.0476110131 0.3213265215 3.8562149244 C -0.8488687982 1.2633042807 3.3336539892 C -1.5843000774 1.9046734475 2.6073677327 C -2.0817787080 2.3427941276 1.4260148966 C -2.4583347597 2.3618696960 0.2863334175 C -2.4195186699 2.1399466332 -1.0567291177 C -2.0393995232 1.8057282718 -2.1473092312 C -1.4768803116 1.2464956405 -3.2314332838 C -0.7939176280 0.4057629336 -3.7920922517 C 0.0965016022 -0.5887832769 -3.8577665231 C 0.9460536152 -1.4189601246 -3.6233696649 C 1.8237192203 -2.0519324406 -2.8033282028 C 2.1924799251 -2.3942859741 -1.7091155230 C 2.1156031050 -2.5827846557 -0.3607571310 C 1.9925673334 -2.4720661867 0.8436921339 C 1.6861881593 -2.2768457402 2.1484376206 C 1.2590524301 -1.6335194875 3.0854190701 18 # ORCA AIMD Position Step 1293, t=1293.00 fs, E_Pot=-685.23393915 Hartree, Unit is Angstrom C 0.5934087256 -0.6757735460 3.7525956857 C -0.0484606087 0.3169998090 3.8517116059 C -0.8484892493 1.2612590350 3.3357451544 C -1.5807995758 1.8979394641 2.6081408021 C -2.0860332117 2.3469893411 1.4242558217 C -2.4524542569 2.3605274616 0.2881394138 C -2.4199310458 2.1458734492 -1.0524117613 C -2.0375236291 1.8119729011 -2.1452373019 C -1.4592173584 1.2470380541 -3.2300879678 C -0.7905717432 0.4105224617 -3.7922762076 C 0.0914967143 -0.5830073160 -3.8601043646 C 0.9379005009 -1.4190984648 -3.6201822548 C 1.8234100411 -2.0498856129 -2.8062179564 C 2.1933137326 -2.3942366673 -1.7085401092 C 2.1141355517 -2.5851467170 -0.3685662233 C 1.9904712922 -2.4729232446 0.8424520805 C 1.6804191048 -2.2758801101 2.1480494730 C 1.2592272363 -1.6456874568 3.0840180193 18 # ORCA AIMD Position Step 1294, t=1294.00 fs, E_Pot=-685.23219102 Hartree, Unit is Angstrom C 0.5881658604 -0.6798221522 3.7552024796 C -0.0505273578 0.3143053036 3.8473821081 C -0.8486528772 1.2596765527 3.3380651177 C -1.5771002241 1.8915376586 2.6084691439 C -2.0901042545 2.3508171693 1.4246089100 C -2.4468561735 2.3592903535 0.2881022209 C -2.4204073926 2.1521956801 -1.0473991220 C -2.0357543225 1.8182788455 -2.1440468719 C -1.4419489460 1.2477140752 -3.2282030821 C -0.7874207799 0.4154831530 -3.7925415358 C 0.0870307013 -0.5777425007 -3.8630253309 C 0.9301926515 -1.4191226699 -3.6169100497 C 1.8225207023 -2.0477248256 -2.8095650602 C 2.1939532671 -2.3945735447 -1.7072579656 C 2.1132232107 -2.5872766384 -0.3757920847 C 1.9884594735 -2.4744612126 0.8407195941 C 1.6749927781 -2.2749119358 2.1466202101 C 1.2590974099 -1.6575455482 3.0834976794 18 # ORCA AIMD Position Step 1295, t=1295.00 fs, E_Pot=-685.23086101 Hartree, Unit is Angstrom C 0.5846454664 -0.6863100393 3.7575075871 C -0.0537398719 0.3131588092 3.8432828540 C -0.8492996324 1.2585236149 3.3406850974 C -1.5734509346 1.8856937031 2.6080390755 C -2.0938349927 2.3541913933 1.4274595745 C -2.4416213274 2.3582126831 0.2862599345 C -2.4208088524 2.1587674862 -1.0422707898 C -2.0340282485 1.8246246516 -2.1436401835 C -1.4256999143 1.2492504182 -3.2251689343 C -0.7841639452 0.4202825191 -3.7932249362 C 0.0834136734 -0.5733376065 -3.8664993584 C 0.9228083537 -1.4188870988 -3.6136083667 C 1.8211469525 -2.0455609302 -2.8130226086 C 2.1942811472 -2.3951444015 -1.7059069465 C 2.1128138444 -2.5891752938 -0.3817567207 C 1.9865557828 -2.4767098731 0.8381401125 C 1.6701477163 -2.2742910759 2.1435922489 C 1.2582651996 -1.6685423088 3.0845048819 18 # ORCA AIMD Position Step 1296, t=1296.00 fs, E_Pot=-685.23065293 Hartree, Unit is Angstrom C 0.5827349754 -0.6950748440 3.7594732863 C -0.0577906578 0.3131183569 3.8394531282 C -0.8503677754 1.2577674691 3.3436790884 C -1.5700845508 1.8806139354 2.6065986318 C -2.0971973033 2.3570576180 1.4327806326 C -2.4367324607 2.3573511846 0.2830470502 C -2.4209857102 2.1654304418 -1.0376835165 C -2.0323148149 1.8310175074 -2.1438481772 C -1.4109958932 1.2522572793 -3.2204803773 C -0.7805457449 0.4246055360 -3.7946142792 C 0.0808567232 -0.5700399204 -3.8705105793 C 0.9156857440 -1.4183044211 -3.6103207999 C 1.8193918685 -2.0435122272 -2.8162335978 C 2.1941789786 -2.3958000437 -1.7050930201 C 2.1128734030 -2.5908558378 -0.3859985346 C 1.9847663621 -2.4796760311 0.8345377507 C 1.6660326316 -2.2742340903 2.1386193004 C 1.2564932991 -1.6783534922 3.0874120767 18 # ORCA AIMD Position Step 1297, t=1297.00 fs, E_Pot=-685.23154272 Hartree, Unit is Angstrom C 0.5820783970 -0.7055671435 3.7611403602 C -0.0621925001 0.3134700480 3.8359254935 C -0.8518092774 1.2573883662 3.3471000518 C -1.5671888944 1.8764627014 2.6039940554 C -2.1002743245 2.3593901768 1.4401525457 C -2.4320951097 2.3567617126 0.2792202646 C -2.4208022931 2.1720336409 -1.0342679638 C -2.0306071989 1.8374749352 -2.1444758501 C -1.3981828509 1.2571048857 -3.2138388145 C -0.7764422900 0.4282870024 -3.7968734099 C 0.0794507553 -0.5679718468 -3.8750558198 C 0.9088581529 -1.4173744437 -3.6070702732 C 1.8173395164 -2.0416800080 -2.8188950066 C 2.1935467693 -2.3964206634 -1.7052805453 C 2.1133923764 -2.5923383253 -0.3883475952 C 1.9830789792 -2.4833379907 0.8299423257 C 1.6626696807 -2.2747711734 2.1316777478 C 1.2537485341 -1.6869275003 3.0922163464 18 # ORCA AIMD Position Step 1298, t=1298.00 fs, E_Pot=-685.23289464 Hartree, Unit is Angstrom C 0.5821721791 -0.7169973208 3.7626060645 C -0.0663869145 0.3133869004 3.8327281492 C -0.8535971112 1.2573828297 3.3509625847 C -1.5648762892 1.8733334206 2.6002022127 C -2.1032234525 2.3611945626 1.4488723131 C -2.4275765880 2.3564921583 0.2756894319 C -2.4201592958 2.1784588148 -1.0325180126 C -2.0289100288 1.8440135344 -2.1453459292 C -1.3873595116 1.2638368216 -3.2052232063 C -0.7719148573 0.4313885606 -3.7999838110 C 0.0791593100 -0.5671190389 -3.8801434487 C 0.9024602176 -1.4161949700 -3.6038536010 C 1.8150363943 -2.0401302234 -2.8208077562 C 2.1923187440 -2.3969354061 -1.7067150506 C 2.1143874170 -2.5936459885 -0.3889641100 C 1.9814631894 -2.4876453596 0.8245885530 C 1.6599469795 -2.2757440661 2.1230959044 C 1.2501991116 -1.6944778821 3.0985252274 18 # ORCA AIMD Position Step 1299, t=1299.00 fs, E_Pot=-685.23393152 Hartree, Unit is Angstrom C 0.5824770227 -0.7285170937 3.7640009252 C -0.0698681324 0.3121061077 3.8298780729 C -0.8557258671 1.2577557748 3.3552389437 C -1.5631596744 1.8712260653 2.5953455557 C -2.1062365393 2.3625084614 1.4581103746 C -2.4230432464 2.3565753350 0.2733053642 C -2.4190090347 2.1846448189 -1.0326899169 C -2.0272300127 1.8506481173 -2.1463299773 C -1.3783607841 1.2721634302 -3.1948989146 C -0.7671999298 0.4342068420 -3.8037362380 C 0.0798288519 -0.5673345291 -3.8857945243 C 0.8967041362 -1.4149480998 -3.6006419734 C 1.8124825787 -2.0388842505 -2.8219038620 C 2.1904726211 -2.3973315073 -1.7093925793 C 2.1158983283 -2.5948037967 -0.3883207967 C 1.9798723236 -2.4925262857 0.8188811638 C 1.6576467162 -2.2768586336 2.1134822367 C 1.2461643446 -1.7014202134 3.1056456695 18 # ORCA AIMD Position Step 1300, t=1300.00 fs, E_Pot=-685.23418222 Hartree, Unit is Angstrom C 0.5825123664 -0.7393738195 3.7654623997 C -0.0722759508 0.3090620232 3.8273694882 C -0.8582015606 1.2585073268 3.3598651833 C -1.5619465633 1.8700420743 2.5896899445 C -2.1095074274 2.3634010541 1.4670526037 C -2.4183897173 2.3570228564 0.2726826745 C -2.4173591069 2.1906001343 -1.0347464468 C -2.0255713849 1.8573945477 -2.1473591816 C -1.3708070869 1.2815400127 -3.1833647779 C -0.7626446836 0.4372031943 -3.8077765762 C 0.0812166825 -0.5683658474 -3.8920396193 C 0.8918366370 -1.4138635116 -3.5973912259 C 1.8096361982 -2.0379216703 -2.8222441576 C 2.1880315409 -2.3976518782 -1.7130824177 C 2.1179811256 -2.5958371101 -0.3871159831 C 1.9782498090 -2.4979004284 0.8133257403 C 1.6554958334 -2.2777652069 2.1035929010 C 1.2420347058 -1.7082674540 3.1127394004 18 # ORCA AIMD Position Step 1301, t=1301.00 fs, E_Pot=-685.23373268 Hartree, Unit is Angstrom C 0.5819192710 -0.7490112936 3.7671115229 C -0.0734420826 0.3039551669 3.8251722340 C -0.8610311463 1.2596204091 3.3647499577 C -1.5610491964 1.8695951114 2.5836244648 C -2.1132102133 2.3639678659 1.4749967050 C -2.4135542864 2.3578266516 0.2741061991 C -2.4152664432 2.1963989651 -1.0383608535 C -2.0239381324 1.8642743107 -2.1484167488 C -1.3641948816 1.2912869140 -3.1712644676 C -0.7586159956 0.4408881166 -3.8116817176 C 0.0830339165 -0.5698978963 -3.8989099711 C 0.8880838017 -1.4131663062 -3.5940631353 C 1.8064300400 -2.0371936682 -2.8219899487 C 2.1850605618 -2.3979838809 -1.7173914567 C 2.1206962493 -2.5967690006 -0.3861341679 C 1.9765393188 -2.5036915464 0.8084344913 C 1.6532194498 -2.2781330201 2.0941947969 C 1.2381919875 -1.7155220736 3.1189791955 18 # ORCA AIMD Position Step 1302, t=1302.00 fs, E_Pot=-685.23311275 Hartree, Unit is Angstrom C 0.5804971170 -0.7571189865 3.7690317997 C -0.0733944364 0.2967652372 3.8232317997 C -0.8642189363 1.2610569461 3.3697790908 C -1.5602083245 1.8696357664 2.5776240253 C -2.1174834701 2.3643168591 1.4814123249 C -2.4085252387 2.3589658569 0.2775296272 C -2.4128247864 2.2021620786 -1.0429826515 C -2.0223368208 1.8713162979 -2.1495226637 C -1.3579919357 1.3007099658 -3.1592901859 C -0.7554231563 0.4457147529 -3.8150357385 C 0.0850015177 -0.5716131934 -3.9064221061 C 0.8855932362 -1.4130159508 -3.5906508706 C 1.8027933607 -2.0366418644 -2.8213599835 C 2.1816558352 -2.3984399638 -1.7218516004 C 2.1240943046 -2.5976188834 -0.3860783896 C 1.9746983145 -2.5098392894 0.8046150254 C 1.6505823224 -2.2777040177 2.0859598364 C 1.2349456500 -1.7235863699 3.1236791381 18 # ORCA AIMD Position Step 1303, t=1303.00 fs, E_Pot=-685.23290567 Hartree, Unit is Angstrom C 0.5782133400 -0.7636492769 3.7712502371 C -0.0723315039 0.2877254769 3.8214778579 C -0.8677456543 1.2627461555 3.3748359476 C -1.5591367336 1.8698883933 2.5721994130 C -2.1224200979 2.3645593065 1.4859679054 C -2.4033416661 2.3604120550 0.2826093092 C -2.4101468763 2.2080329597 -1.0479309116 C -2.0207829127 1.8785595298 -2.1507016610 C -1.3517117866 1.3091904428 -3.1481080036 C -0.7532607848 0.4519912503 -3.8174883225 C 0.0868823486 -0.5732276812 -3.9145626167 C 0.8843893733 -1.4134609662 -3.5872054033 C 1.7986822622 -2.0362223978 -2.8205727477 C 2.1779323979 -2.3991366022 -1.7260084433 C 2.1281995193 -2.5983998693 -0.3874243177 C 1.9727115947 -2.5163037156 0.8020805679 C 1.6474145132 -2.2763191698 2.0793983728 C 1.2324892983 -1.7326998530 3.1263729519 18 # ORCA AIMD Position Step 1304, t=1304.00 fs, E_Pot=-685.23334694 Hartree, Unit is Angstrom C 0.5752022124 -0.7688116066 3.7737307008 C -0.0705900681 0.2772887725 3.8198360820 C -0.8715639104 1.2645856988 3.3798098718 C -1.5575652674 1.8700917690 2.5678319551 C -2.1280478035 2.3647902196 1.4885677475 C -2.3980915725 2.3621371992 0.2887738796 C -2.4073468347 2.2141494045 -1.0525097345 C -2.0192999715 1.8860461311 -2.1519654515 C -1.3449763603 1.3162543546 -3.1382845055 C -0.7521794259 0.4598296503 -3.8187946586 C 0.0885143261 -0.5745279236 -3.9232730751 C 0.8843425675 -1.4144051246 -3.5838555322 C 1.7941026451 -2.0359244945 -2.8198017702 C 2.1740110763 -2.4001751320 -1.7294947239 C 2.1329951837 -2.5991192732 -0.3903144239 C 1.9705999628 -2.5230626211 0.8007942465 C 1.6436300106 -2.2739343487 2.0748099127 C 1.2308805748 -1.7429063969 3.1268596475 18 # ORCA AIMD Position Step 1305, t=1305.00 fs, E_Pot=-685.23413027 Hartree, Unit is Angstrom C 0.5717473840 -0.7730448777 3.7763764895 C -0.0686065467 0.2660758900 3.8182357956 C -0.8755883261 1.2664406030 3.3846156480 C -1.5552942261 1.8700406461 2.5648980078 C -2.1343115073 2.3650720141 1.4893818258 C -2.3929060489 2.3641175568 0.2952880430 C -2.4045219166 2.2206223750 -1.0561074345 C -2.0179159304 1.8938148127 -2.1532983016 C -1.3375636134 1.3216285041 -3.1302204043 C -0.7520698357 0.4691139375 -3.8188527155 C 0.0898221324 -0.5753841550 -3.9324415070 C 0.8851686949 -1.4156063678 -3.5808081869 C 1.7891229003 -2.0357799061 -2.8191411083 C 2.1700029231 -2.4016277020 -1.7320750936 C 2.1384187571 -2.5997804057 -0.3945351493 C 1.9684210083 -2.5301041548 0.8004688390 C 1.6392428050 -2.2706321401 2.0722391841 C 1.2300282737 -1.7540401456 3.1252345899 18 # ORCA AIMD Position Step 1306, t=1306.00 fs, E_Pot=-685.23458699 Hartree, Unit is Angstrom C 0.5682377031 -0.7769553137 3.7790478046 C -0.0668687801 0.2548053047 3.8166212781 C -0.8796934128 1.2681402789 3.3892139085 C -1.5522367094 1.8696273113 2.5636020598 C -2.1410696106 2.3654172339 1.4888438105 C -2.3879424354 2.3663428225 0.3013451587 C -2.4017381716 2.2275164026 -1.0582866197 C -2.0166476343 1.9018959921 -2.1546616921 C -1.3294385709 1.3252698439 -3.1240929913 C -0.7526684216 0.4795153504 -3.8177122090 C 0.0908023099 -0.5757444966 -3.9419170679 C 0.8864701733 -1.4167100658 -3.5783270670 C 1.7838660347 -2.0358656059 -2.8185911608 C 2.1659982840 -2.4035263940 -1.7336836105 C 2.1443673319 -2.6003907944 -0.3995714948 C 1.9662577687 -2.5374160631 0.8006519793 C 1.6343728893 -2.2666234717 2.0714428377 C 1.2297072184 -1.7657512979 3.1218804183 18 # ORCA AIMD Position Step 1307, t=1307.00 fs, E_Pot=-685.23412680 Hartree, Unit is Angstrom C 0.5650963074 -0.7812106385 3.7815933195 C -0.0658562412 0.2441968372 3.8149520754 C -0.8837133141 1.2694820015 3.3936264241 C -1.5484349360 1.8688535104 2.5639527613 C -2.1481127269 2.3657893051 1.4875870270 C -2.3833641896 2.3688148888 0.3061524044 C -2.3990175265 2.2348498305 -1.0588230779 C -2.0155004143 1.9103141112 -2.1559840746 C -1.3207551184 1.3273815329 -3.1198311788 C -0.7535745870 0.4905095754 -3.8155855393 C 0.0915006608 -0.5756056693 -3.9515284865 C 0.8877892823 -1.4173071443 -3.5767038698 C 1.7784975255 -2.0362928542 -2.8180635071 C 2.1620551209 -2.4058652233 -1.7344058069 C 2.1507164190 -2.6009657655 -0.4047264686 C 1.9642015962 -2.5449797238 0.8008267140 C 1.6292440624 -2.2622393005 2.0718854575 C 1.2295831730 -1.7775572161 3.1174356887 18 # ORCA AIMD Position Step 1308, t=1308.00 fs, E_Pot=-685.23267411 Hartree, Unit is Angstrom C 0.5626947677 -0.7864152550 3.7838741893 C -0.0659663292 0.2348555815 3.8132023989 C -0.8874470221 1.2702397286 3.3979433062 C -1.5440567384 1.8678274743 2.5657695173 C -2.1551964206 2.3661115240 1.4863363053 C -2.3793162560 2.3715449392 0.3090425915 C -2.3963362332 2.2426001293 -1.0577206237 C -2.0144607829 1.9190838310 -2.1571713102 C -1.3118431622 1.3284018235 -3.1171165983 C -0.7542818934 0.5014200153 -3.8128300309 C 0.0919809084 -0.5749822653 -3.9611106831 C 0.8886886112 -1.4170033310 -3.5762127947 C 1.7731838182 -2.0371828606 -2.8174230724 C 2.1582005758 -2.4086093973 -1.7344398241 C 2.1573402939 -2.6015318846 -0.4092645121 C 1.9623336164 -2.5527635903 0.8005299276 C 1.6241619310 -2.2578999677 2.0727876067 C 1.2292538862 -1.7889075490 3.1127217793 18 # ORCA AIMD Position Step 1309, t=1309.00 fs, E_Pot=-685.23087348 Hartree, Unit is Angstrom C 0.5612730749 -0.7929768888 3.7857873817 C -0.0674513088 0.2271611477 3.8113594197 C -0.8906834910 1.2701804780 3.4023065944 C -1.5393598826 1.8667372438 2.5687330239 C -2.1620814540 2.3662836235 1.4857559388 C -2.3759007631 2.3745570338 0.3095915134 C -2.3936321108 2.2507103397 -1.0551858923 C -2.0134951231 1.9282116711 -2.1581159279 C -1.3031601948 1.3289385647 -3.1154392766 C -0.7542323865 0.5114937208 -3.8099110200 C 0.0922937554 -0.5738788108 -3.9705268755 C 0.8888233553 -1.4154843021 -3.5770641814 C 1.7680540321 -2.0386380202 -2.8165370214 C 2.1544383801 -2.4117102855 -1.7340346400 C 2.1641308716 -2.6021267771 -0.4125408625 C 1.9607125561 -2.5607223137 0.7994346189 C 1.6194727663 -2.2540641230 2.0732375854 C 1.2283079948 -1.7992649585 3.1086235022 18 # ORCA AIMD Position Step 1310, t=1310.00 fs, E_Pot=-685.22974850 Hartree, Unit is Angstrom C 0.5608781567 -0.8010059186 3.7872798316 C -0.0703686910 0.2211935946 3.8094201549 C -0.8932268081 1.2690911835 3.4068797327 C -1.5346456115 1.8658098363 2.5724544977 C -2.1685685660 2.3662011128 1.4863071661 C -2.3731635560 2.3778804953 0.3077166088 C -2.3908195144 2.2591020469 -1.0515868846 C -2.0125554430 1.9376923000 -2.1587070911 C -1.2952167732 1.3296708067 -3.1141956634 C -0.7528866717 0.5199913957 -3.8073316506 C 0.0924607606 -0.5722681818 -3.9796763589 C 0.8879910477 -1.4125650806 -3.5793749914 C 1.7631686264 -2.0407136879 -2.8153244602 C 2.1507594456 -2.4151201768 -1.7334251652 C 2.1710094433 -2.6027953002 -0.4141027854 C 1.9593700643 -2.5687975054 0.7973944941 C 1.6155031445 -2.2511561958 2.0723628952 C 1.2263933086 -1.8081905310 3.1059291127 18 # ORCA AIMD Position Step 1311, t=1311.00 fs, E_Pot=-685.23005652 Hartree, Unit is Angstrom C 0.5613487016 -0.8102796963 3.7883518016 C -0.0745684939 0.2167249320 3.8074001799 C -0.8949261091 1.2668132370 3.4118032041 C -1.5302153430 1.8652660862 2.5765417254 C -2.1745147292 2.3657733302 1.4881573847 C -2.3710903144 2.3815414275 0.3037267185 C -2.3878109366 2.2676817586 -1.0474020968 C -2.0115851256 1.9475003567 -2.1588460267 C -1.2884856922 1.3312133140 -3.1128194770 C -0.7498146396 0.5263067997 -3.8055355348 C 0.0924654797 -0.5700908179 -3.9884944702 C 0.8861648301 -1.4082188540 -3.5831437207 C 1.7585021796 -2.0433982236 -2.8137921740 C 2.1471570615 -2.4187991727 -1.7327777827 C 2.1779253794 -2.6035844922 -0.4137554712 C 1.9583090865 -2.5769144688 0.7944567896 C 1.6124902587 -2.2494882341 2.0695331364 C 1.2232977712 -1.8154221746 3.1051453624 18 # ORCA AIMD Position Step 1312, t=1312.00 fs, E_Pot=-685.23168628 Hartree, Unit is Angstrom C 0.5623445843 -0.8202782022 3.7890538151 C -0.0797222249 0.2132779174 3.8053351942 C -0.8957103194 1.2632804206 3.4171437053 C -1.5263247437 1.8652769457 2.5806615242 C -2.1798308955 2.3649341031 1.4911687528 C -2.3696164430 2.3855542111 0.2983008745 C -2.3845378909 2.2763473036 -1.0431625329 C -2.0105223963 1.9575789686 -2.1584685664 C -1.2833044278 1.3339754226 -3.1109159256 C -0.7447941347 0.5300975700 -3.8047973459 C 0.0922593458 -0.5672642894 -3.9969464293 C 0.8834984038 -1.4025909092 -3.5882412084 C 1.7539461407 -2.0466024036 -2.8120481125 C 2.1436367388 -2.4227170540 -1.7321597130 C 2.1848521708 -2.6045379508 -0.4115999029 C 1.9575060612 -2.5849827888 0.7908577251 C 1.6105225846 -2.2491957132 2.0645331240 C 1.2190098228 -1.8209307297 3.1063501090 18 # ORCA AIMD Position Step 1313, t=1313.00 fs, E_Pot=-685.23364591 Hartree, Unit is Angstrom C 0.5634105700 -0.8302957188 3.7894832125 C -0.0853871014 0.2102272006 3.8032765875 C -0.8956126190 1.2585471712 3.4228618613 C -1.5231439452 1.8659280754 2.5845881608 C -2.1844769686 2.3636502728 1.4949649932 C -2.3686430994 2.3899158603 0.2923742790 C -2.3809654669 2.2850072300 -1.0393779071 C -2.0093026324 1.9678429435 -2.1575663874 C -1.2797883511 1.3380550685 -3.1083608428 C -0.7378845006 0.5313965560 -3.8051358965 C 0.0917797999 -0.5637058586 -4.0050297556 C 0.8802975976 -1.3959794278 -3.5944266426 C 1.7493264077 -2.0501707571 -2.8102832011 C 2.1402160218 -2.4268527107 -1.7315375647 C 2.1917891272 -2.6056907370 -0.4080270800 C 1.9569137567 -2.5929090446 0.7869889860 C 1.6095128211 -2.2502160320 2.0576280022 C 1.2137326994 -1.8249337719 3.1091509028 18 # ORCA AIMD Position Step 1314, t=1314.00 fs, E_Pot=-685.23471927 Hartree, Unit is Angstrom C 0.5640766073 -0.8395992066 3.7897624898 C -0.0911052795 0.2069309667 3.8012857846 C -0.8947787694 1.2527871853 3.4288069644 C -1.5207375181 1.8672071171 2.5882298131 C -2.1884442366 2.3619140372 1.4990611020 C -2.3680594673 2.3946114781 0.2869629050 C -2.3770961489 2.2936038019 -1.0364563700 C -2.0078474103 1.9781876426 -2.1562144387 C -1.2778150493 1.3432304928 -3.1053094595 C -0.7294271869 0.5306310843 -3.8062988785 C 0.0909723904 -0.5593532743 -4.0127811126 C 0.8769704605 -1.3887896428 -3.6013822741 C 1.7444269722 -2.0539063423 -2.8087342580 C 2.1369145521 -2.4311928254 -1.7308078377 C 2.1987665870 -2.6070700439 -0.4036563059 C 1.9564654232 -2.6006167624 0.7833482093 C 1.6092243073 -2.2523228335 2.0494777703 C 1.2078306298 -1.8278450019 3.1127818820 18 # ORCA AIMD Position Step 1315, t=1315.00 fs, E_Pot=-685.23431054 Hartree, Unit is Angstrom C 0.5639355281 -0.8475653603 3.7900196956 C -0.0964802633 0.2028374400 3.7994285955 C -0.8934458259 1.2462690386 3.4347368625 C -1.5190694002 1.8690101974 2.5916233133 C -2.1917411439 2.3597377801 1.5029842516 C -2.3677623862 2.3996189184 0.2829819713 C -2.3729665484 2.3021271393 -1.0346397968 C -2.0060636352 1.9885019307 -2.1545711768 C -1.2770712593 1.3490400046 -3.1021299869 C -0.7199816404 0.5285425696 -3.8078288324 C 0.0898210240 -0.5541968923 -4.0202693505 C 0.8739544995 -1.3814621302 -3.6087690373 C 1.7390274794 -2.0576087889 -2.8076260280 C 2.1337422400 -2.4357234720 -1.7298508750 C 2.2058392117 -2.6086963115 -0.3992175672 C 1.9560875444 -2.6080582509 0.7804504494 C 1.6093339731 -2.2552027599 2.0409555211 C 1.2017418190 -1.8301728455 3.1163026468 18 # ORCA AIMD Position Step 1316, t=1316.00 fs, E_Pot=-685.23276377 Hartree, Unit is Angstrom C 0.5627052809 -0.8537768855 3.7903606671 C -0.1012309963 0.1975600225 3.7977689441 C -0.8919074959 1.2393169773 3.4403512034 C -1.5180262089 1.8711645143 2.5949070260 C -2.1943757868 2.3571435866 1.5063658296 C -2.3676710333 2.4049132477 0.2811086129 C -2.3686405705 2.3106159401 -1.0339677912 C -2.0038426112 1.9986726906 -2.1528682159 C -1.2771448337 1.3549117325 -3.0992903802 C -0.7102235036 0.5260452506 -3.8091711700 C 0.0883749599 -0.5483049677 -4.0275792262 C 0.8716482480 -1.3744063838 -3.6162735719 C 1.7329385394 -2.0611069717 -2.8071197085 C 2.1306873374 -2.4404185600 -1.7285908489 C 2.2130698732 -2.6105862540 -0.3954137800 C 1.9557173722 -2.6152167341 0.7787350779 C 1.6095028887 -2.2585313026 2.0329602076 C 1.1958843660 -1.8324095388 3.1188006426 18 # ORCA AIMD Position Step 1317, t=1317.00 fs, E_Pot=-685.23104689 Hartree, Unit is Angstrom C 0.5602623733 -0.8580744404 3.7908451756 C -0.1052187539 0.1909186087 3.7963637867 C -0.8904716128 1.2322664345 3.4453304613 C -1.5174491119 1.8734561729 2.5982821801 C -2.1963460812 2.3541561133 1.5089871601 C -2.3677323739 2.4104693437 0.2817052120 C -2.3641990452 2.3191467075 -1.0342769093 C -2.0010669157 2.0085905343 -2.1513800091 C -1.2776149567 1.3602872904 -3.0972518536 C -0.7008432554 0.5240776342 -3.8097814656 C 0.0867652663 -0.5418394038 -4.0347893264 C 0.8703574907 -1.3679464510 -3.6236439065 C 1.7260290214 -2.0642802656 -2.8072776030 C 2.1277085023 -2.4452297924 -1.7270435964 C 2.2205069406 -2.6127558931 -0.3927867910 C 1.9553228670 -2.6221012723 0.7784745636 C 1.6094291489 -2.2620279218 2.0262804474 C 1.1905883632 -1.8349437933 3.1195414657 18 # ORCA AIMD Position Step 1318, t=1318.00 fs, E_Pot=-685.23012200 Hartree, Unit is Angstrom C 0.5566578651 -0.8605702219 3.7914733702 C -0.1084482013 0.1829459004 3.7952604916 C -0.8894303918 1.2254367964 3.4493682049 C -1.5171655652 1.8756572694 2.6019698943 C -2.1976333640 2.3507993032 1.5107942857 C -2.3679209892 2.4162615872 0.2848213638 C -2.3597265432 2.3278118252 -1.0352614920 C -1.9976189733 2.0181497166 -2.1503837594 C -1.2781280218 1.3647167430 -3.0963860362 C -0.6924680377 0.5234864522 -3.8092011007 C 0.0852113661 -0.5350619184 -4.0419546667 C 0.8702614047 -1.3622890880 -3.6307061356 C 1.7182455787 -2.0670694852 -2.8080469658 C 2.1247301287 -2.4500779821 -1.7253488076 C 2.2281603656 -2.6152228831 -0.3916089372 C 1.9549203439 -2.6287367377 0.7797017958 C 1.6088802996 -2.2654821480 2.0215218557 C 1.1860570810 -1.8380096570 3.1180462839 18 # ORCA AIMD Position Step 1319, t=1319.00 fs, E_Pot=-685.23045194 Hartree, Unit is Angstrom C 0.5521117724 -0.8616315967 3.7921852291 C -0.1110581450 0.1738867753 3.7944948863 C -0.8890320298 1.2191054165 3.4522003259 C -1.5170132828 1.8775476455 2.6061753270 C -2.1982029874 2.3470986566 1.5118876823 C -2.3682360437 2.4222623793 0.2902178675 C -2.3552974583 2.3366898557 -1.0365519977 C -1.9934030822 2.0272535300 -2.1501040041 C -1.2784420776 1.3679113796 -3.0969256758 C -0.6855974497 0.5249306995 -3.8071120052 C 0.0840024111 -0.5283135478 -4.0490894577 C 0.8713960762 -1.3575109629 -3.6373671975 C 1.7096229139 -2.0694777404 -2.8092641301 C 2.1216492196 -2.4548517312 -1.7237657900 C 2.2359798967 -2.6180065619 -0.3918347158 C 1.9545835140 -2.6351483636 0.7821832101 C 1.6077135674 -2.2687696309 2.0190606087 C 1.1823564832 -1.8416631589 3.1141301751 18 # ORCA AIMD Position Step 1320, t=1320.00 fs, E_Pot=-685.23185984 Hartree, Unit is Angstrom C 0.5469934018 -0.8618474234 3.7928644133 C -0.1133107100 0.1641900031 3.7940919209 C -0.8894485875 1.2134752174 3.4536346108 C -1.5168675959 1.8789431162 2.6110498397 C -2.1980064108 2.3430789907 1.5125036429 C -2.3686951363 2.4284426196 0.2974084145 C -2.3509643347 2.3458219827 -1.0377855096 C -1.9883703628 2.0358269683 -2.1506619038 C -1.2784452408 1.3697698223 -3.0989419713 C -0.6805405971 0.5287904171 -3.8033767332 C 0.0834434082 -0.5219533187 -4.0561565408 C 0.8736620285 -1.3535666594 -3.6436075500 C 1.7002816558 -2.0715617562 -2.8106780048 C 2.1183488056 -2.4594167827 -1.7226401809 C 2.2438518356 -2.6211242110 -0.3931337275 C 1.9544356138 -2.6413512707 0.7854652850 C 1.6058900275 -2.2718609314 2.0190063561 C 1.1794179341 -1.8457832666 3.1079191051 18 # ORCA AIMD Position Step 1321, t=1321.00 fs, E_Pot=-685.23370019 Hartree, Unit is Angstrom C 0.5417701340 -0.8619493409 3.7933633499 C -0.1155581470 0.1544496565 3.7940630935 C -0.8907567824 1.2086504467 3.4535811553 C -1.5166602751 1.8797205344 2.6166621525 C -2.1969890612 2.3387641427 1.5129843157 C -2.3693286901 2.4347765498 0.3057385865 C -2.3467418307 2.3551998815 -1.0386955878 C -1.9825331765 2.0438334966 -2.1520336600 C -1.2781709680 1.3703977685 -3.1023284271 C -0.6773661493 0.5351064134 -3.7980622285 C 0.0838028537 -0.5162916962 -4.0630727865 C 0.8768462674 -1.3503066013 -3.6494726336 C 1.6904094752 -2.0734209530 -2.8119895755 C 2.1147125011 -2.4636344594 -1.7223446884 C 2.2516147226 -2.6245897440 -0.3949750456 C 1.9546288146 -2.6473460305 0.7889631019 C 1.6034851952 -2.2748316103 2.0211729083 C 1.1770496864 -1.8500986034 3.0998338707 18 # ORCA AIMD Position Step 1322, t=1322.00 fs, E_Pot=-685.23519749 Hartree, Unit is Angstrom C 0.5369319919 -0.8627033111 3.7935276208 C -0.1181924452 0.1453146241 3.7944077360 C -0.8929233563 1.2046137511 3.4520735551 C -1.5163976405 1.8798416266 2.6229794937 C -2.1950982045 2.3341731345 1.5137293839 C -2.3701733026 2.4412489876 0.3144757746 C -2.3425978255 2.3647690659 -1.0391537606 C -1.9759669497 2.0512885874 -2.1540435401 C -1.2778030220 1.3701154070 -3.1067984120 C -0.6758697543 0.5435492235 -3.7914516667 C 0.0852593332 -0.5115216234 -4.0697224964 C 0.8806673022 -1.3475136146 -3.6550549435 C 1.6802241685 -2.0751775944 -2.8129034843 C 2.1106412399 -2.4673860426 -1.7232044116 C 2.2590898833 -2.6284121281 -0.3967648041 C 1.9553145758 -2.6531202204 0.7920864555 C 1.6006885461 -2.2778667011 2.0250755653 C 1.1749582253 -1.8542281975 3.0905465476 18 # ORCA AIMD Position Step 1323, t=1323.00 fs, E_Pot=-685.23581053 Hartree, Unit is Angstrom C 0.5328943586 -0.8647617575 3.7932273931 C -0.1215646967 0.1373568547 3.7951141971 C -0.8958096150 1.2012258892 3.4492772792 C -1.5161717853 1.8793664082 2.6298532305 C -2.1922910204 2.3293215356 1.5151309968 C -2.3712610538 2.4478560775 0.3229259217 C -2.3384558807 2.3744403656 -1.0391856286 C -1.9687980573 2.0582594759 -2.1563875445 C -1.2776700697 1.3694411200 -3.1119028155 C -0.6755903124 0.5534534930 -3.7840274450 C 0.0878817639 -0.5076911886 -4.0759751192 C 0.8848233461 -1.3449463043 -3.6604724544 C 1.6699383824 -2.0769549272 -2.8131782620 C 2.1060697050 -2.4705931899 -1.7254203664 C 2.2661062264 -2.6325941121 -0.3979769398 C 1.9566175449 -2.6586494519 0.7943441442 C 1.5977913729 -2.2812518355 2.0299689942 C 1.1727826992 -1.8577369153 3.0808994831 18 # ORCA AIMD Position Step 1324, t=1324.00 fs, E_Pot=-685.23552234 Hartree, Unit is Angstrom C 0.5299124573 -0.8685357699 3.7923728975 C -0.1259060960 0.1309496379 3.7961652534 C -0.8991847124 1.1982398102 3.4454784395 C -1.5161563666 1.8784523114 2.6370281646 C -2.1885456098 2.3242275398 1.5174928862 C -2.3726094596 2.4546002707 0.3305263225 C -2.3342113173 2.3841065978 -1.0389303417 C -1.9611863189 2.0648520277 -2.1586852505 C -1.2782118008 1.3690408440 -3.1170764469 C -0.6758701295 0.5639062380 -3.7764211582 C 0.0916268161 -0.5047050345 -4.0817032131 C 0.8890423095 -1.3423857496 -3.6658408627 C 1.6597264498 -2.0788524129 -2.8126692763 C 2.1009807250 -2.4732316782 -1.7290173809 C 2.2725196171 -2.6371302502 -0.3982627683 C 1.9586181815 -2.6639016401 0.7954168138 C 1.5951485786 -2.2853381016 2.0349517040 C 1.1701432198 -1.8601934882 3.0717947448 18 # ORCA AIMD Position Step 1325, t=1325.00 fs, E_Pot=-685.23486839 Hartree, Unit is Angstrom C 0.5280228705 -0.8741060279 3.7909263667 C -0.1312735855 0.1261898025 3.7975409836 C -0.9027493987 1.1953261648 3.4410572295 C -1.5165878188 1.8773357044 2.6441724217 C -2.1838753658 2.3189240198 1.5209545851 C -2.3742097472 2.4614794630 0.3369046091 C -2.3297514665 2.3936604203 -1.0385692740 C -1.9533094858 2.0711962827 -2.1605345163 C -1.2799099308 1.3696302037 -3.1217219936 C -0.6759558360 0.5738856219 -3.7693322201 C 0.0963535270 -0.5023489708 -4.0867954526 C 0.8931249561 -1.3396788631 -3.6712434630 C 1.6496956946 -2.0809191039 -2.8113631426 C 2.0954159905 -2.4753381851 -1.7338135491 C 2.2782223750 -2.6420049869 -0.3975179630 C 1.9613451846 -2.6688419820 0.7951886627 C 1.5931204419 -2.2904845261 2.0391170639 C 1.1667057192 -1.8612410949 3.0640493574 18 # ORCA AIMD Position Step 1326, t=1326.00 fs, E_Pot=-685.23462713 Hartree, Unit is Angstrom C 0.5270302158 -0.8811992431 3.7889119545 C -0.1375303122 0.1228774821 3.7992200835 C -0.9061778563 1.1921220487 3.4364429682 C -1.5177274026 1.8762949834 2.6509253701 C -2.1783433226 2.3134728632 1.5254411113 C -2.3760179010 2.4684746225 0.3419175206 C -2.3249778503 2.4030074239 -1.0382685921 C -1.9453471668 2.0774283820 -2.1615627627 C -1.2831825518 1.3718332664 -3.1253258379 C -0.6751418901 0.5824494204 -3.7634041903 C 0.1018518154 -0.5003332451 -4.0911691943 C 0.8969640292 -1.3367621638 -3.6767148972 C 1.6398782100 -2.0831415151 -2.8093893830 C 2.0894806956 -2.4770082443 -1.7394249198 C 2.2831442395 -2.6471920439 -0.3958946335 C 1.9647773302 -2.6734385416 0.7937383496 C 1.5919959489 -2.2969772989 2.0417461505 C 1.1622592880 -1.8606787033 3.0582217676 18 # ORCA AIMD Position Step 1327, t=1327.00 fs, E_Pot=-685.23520210 Hartree, Unit is Angstrom C 0.5265459660 -0.8892405529 3.7864197245 C -0.1443771557 0.1205729222 3.8011802216 C -0.9091673573 1.1882900814 3.4320552610 C -1.5198116886 1.8755969115 2.6569613436 C -2.1720693973 2.3079774829 1.5306521715 C -2.3779528841 2.4755396532 0.3456389670 C -2.3198242841 2.4120752627 -1.0381242806 C -1.9374721219 2.0836745665 -2.1614660911 C -1.2882586530 1.3760181656 -3.1275907262 C -0.6729225485 0.5889292139 -3.7590869675 C 0.1078704531 -0.4983334167 -4.0947779134 C 0.9005471583 -1.3336714664 -3.6822314868 C 1.6302371784 -2.0854405542 -2.8070116900 C 2.0833384112 -2.4783876166 -1.7453034357 C 2.2872535599 -2.6526531954 -0.3937763656 C 1.9688475505 -2.6776673135 0.7913116817 C 1.5919218792 -2.3049501533 2.0424762194 C 1.1567853967 -1.8585331497 3.0544666196 18 # ORCA AIMD Position Step 1328, t=1328.00 fs, E_Pot=-685.23628352 Hartree, Unit is Angstrom C 0.5260631877 -0.8974710296 3.7836019647 C -0.1514216473 0.1187074452 3.8033982171 C -0.9114852278 1.1835790712 3.4282388089 C -1.5229941823 1.8754386583 2.6620601970 C -2.1652346586 2.3025821576 1.5360970695 C -2.3799002943 2.4825998002 0.3483072325 C -2.3142731271 2.4208229306 -1.0381216221 C -1.9298396901 2.0900407491 -2.1600398674 C -1.2950680872 1.3821691323 -3.1285401924 C -0.6691155699 0.5930775913 -3.7565274913 C 0.1141402948 -0.4960290445 -4.0976125891 C 0.9039434724 -1.3305309908 -3.6877158400 C 1.6206860555 -2.0876853462 -2.8045895690 C 2.0771937456 -2.4796519825 -1.7508064540 C 2.2905528734 -2.6583409699 -0.3917171033 C 1.9734527766 -2.6815144834 0.7882782803 C 1.5928631845 -2.3143385194 2.0413774480 C 1.1504899619 -1.8550891839 3.0524804803 18 # ORCA AIMD Position Step 1329, t=1329.00 fs, E_Pot=-685.23706807 Hartree, Unit is Angstrom C 0.5250540914 -0.9050943460 3.7806553389 C -0.1582647195 0.1167080675 3.8058522457 C -0.9130169269 1.1778738967 3.4252052126 C -1.5273040275 1.8758959450 2.6661642740 C -2.1580622012 2.2974612044 1.5411724755 C -2.3817263307 2.4895616015 0.3502468628 C -2.3083568822 2.4292485322 -1.0381153680 C -1.9225708215 2.0966014645 -2.1572013791 C -1.3032237185 1.3898704206 -3.1285247677 C -0.6638980736 0.5951064361 -3.7555470930 C 0.1204054541 -0.4931351092 -4.0997003856 C 0.9072788363 -1.3275263439 -3.6930530955 C 1.6111164149 -2.0897214325 -2.8025114546 C 2.0712586455 -2.4809814102 -1.7552972295 C 2.2930739175 -2.6642039022 -0.3903526086 C 1.9784687225 -2.6849797340 0.7850735983 C 1.5946199425 -2.3248930805 2.0388995118 C 1.1437697805 -1.8508555329 3.0515745617 18 # ORCA AIMD Position Step 1330, t=1330.00 fs, E_Pot=-685.23700937 Hartree, Unit is Angstrom C 0.5230582708 -0.9114168983 3.7777908570 C -0.1645763723 0.1141017152 3.8085236354 C -0.9137896888 1.1712178863 3.4230021344 C -1.5326248431 1.8768929338 2.6694061012 C -2.1507939116 2.2928009208 1.5452527719 C -2.3832939600 2.4963294618 0.3517889487 C -2.3021532867 2.4373938065 -1.0378363200 C -1.9157373106 2.1033961065 -2.1529944267 C -1.3120995018 1.3984109392 -3.1281337421 C -0.6577355039 0.5955925784 -3.7557141837 C 0.1264529211 -0.4894285541 -4.1010939318 C 0.9106929021 -1.3248542058 -3.6981238000 C 1.6014390046 -2.0914159837 -2.8011029138 C 2.0657082833 -2.4825267171 -1.7582577175 C 2.2948660548 -2.6701961575 -0.3902892918 C 1.9837732033 -2.6880780218 0.7821181702 C 1.5968860418 -2.3362431343 2.0357252855 C 1.1371273877 -1.8464685035 3.0508479792 18 # ORCA AIMD Position Step 1331, t=1331.00 fs, E_Pot=-685.23627376 Hartree, Unit is Angstrom C 0.5197548936 -0.9159597046 3.7751926179 C -0.1701456709 0.1105841375 3.8113998292 C -0.9139640518 1.1638012072 3.4215220855 C -1.5387138160 1.8782133690 2.6720816327 C -2.1436603559 2.2887766761 1.5477825789 C -2.3844788056 2.5028208921 0.3532039147 C -2.2957724680 2.4453380916 -1.0369217655 C -1.9093497343 2.1104185994 -2.1475888988 C -1.3209761815 1.4069697161 -3.1280362951 C -0.6512477569 0.5953052696 -3.7564760878 C 0.1321372923 -0.4847695258 -4.1018558944 C 0.9143018329 -1.3226789500 -3.7028298956 C 1.5916198048 -2.0926944169 -2.8005458194 C 2.0606433385 -2.4843802661 -1.7593830484 C 2.2959770012 -2.6762824505 -0.3919956213 C 1.9892681131 -2.6908365930 0.7797422712 C 1.5993275470 -2.3479811530 2.0325878165 C 1.1310649987 -1.8425661752 3.0493954131 18 # ORCA AIMD Position Step 1332, t=1332.00 fs, E_Pot=-685.23555195 Hartree, Unit is Angstrom C 0.5150103084 -0.9185303523 3.7729767861 C -0.1749010080 0.1060522514 3.8144762038 C -0.9138004936 1.1559228293 3.4205427988 C -1.5452455168 1.8795417210 2.6745849617 C -2.1368537774 2.2855333993 1.5483511313 C -2.3851816475 2.5089773995 0.3546619731 C -2.2893405758 2.4531819713 -1.0349709357 C -1.9033585951 2.1176114154 -2.1412632781 C -1.3291798180 1.4147870202 -3.1288326319 C -0.6450742724 0.5950353436 -3.7572835944 C 0.1373953152 -0.4791146544 -4.1020421700 C 0.9181632612 -1.3210935787 -3.7071154557 C 1.5817088488 -2.0935656722 -2.8008279816 C 2.0560672382 -2.4865568406 -1.7586372466 C 2.2964339116 -2.6824399243 -0.3957103620 C 1.9948962964 -2.6932909199 0.7781204665 C 1.6016473202 -2.3597306176 2.0301257466 C 1.1259936827 -1.8396746977 3.0464776515 18 # ORCA AIMD Position Step 1333, t=1333.00 fs, E_Pot=-685.23548149 Hartree, Unit is Angstrom C 0.5089023715 -0.9192534197 3.7711620009 C -0.1789076283 0.1006053853 3.8177552334 C -0.9136129333 1.1479415402 3.4197842869 C -1.5518690419 1.8805232052 2.6773218268 C -2.1305092953 2.2831698135 1.5467447366 C -2.3853352770 2.5147683302 0.3562237945 C -2.2829809514 2.4610235028 -1.0316213449 C -1.8976688419 2.1248662802 -2.1343704057 C -1.3361774448 1.4212824023 -3.1309474551 C -0.6397740546 0.5954687286 -3.7576786336 C 0.1422477752 -0.4725206881 -4.1016895816 C 0.9222534333 -1.3200952569 -3.7109770410 C 1.5718496722 -2.0941268031 -2.8017390905 C 2.0518858108 -2.4889906338 -1.7562602103 C 2.2962328657 -2.6886562271 -0.4013847941 C 2.0006473146 -2.6954805085 0.7772376336 C 1.6036248601 -2.3711871042 2.0287948830 C 1.1221743779 -1.8381298788 3.0416287822 18 # ORCA AIMD Position Step 1334, t=1334.00 fs, E_Pot=-685.23621369 Hartree, Unit is Angstrom C 0.5017167790 -0.9185577852 3.7696591972 C -0.1823512300 0.0945264238 3.8212451810 C -0.9137203179 1.1402255737 3.4189638048 C -1.5582635182 1.8808240510 2.6806249924 C -2.1246923205 2.2817264054 1.5429823604 C -2.3849091010 2.5201921525 0.3578519153 C -2.2767924514 2.4689328807 -1.0266343896 C -1.8921650355 2.1320365029 -2.1272862400 C -1.3416298054 1.4261166553 -3.1345744813 C -0.6357597787 0.5971069292 -3.7573436463 C 0.1467873067 -0.4651360238 -4.1008093517 C 0.9264614553 -1.3195788217 -3.7144625511 C 1.5622657765 -2.0945473078 -2.8029129033 C 2.0479264777 -2.4915480469 -1.7527282927 C 2.2953412872 -2.6949260721 -0.4086716068 C 2.0065502074 -2.6974469751 0.7768951846 C 1.6051381325 -2.3821404112 2.0288241255 C 1.1196906937 -1.8380400467 3.0347024813 18 # ORCA AIMD Position Step 1335, t=1335.00 fs, E_Pot=-685.23736208 Hartree, Unit is Angstrom C 0.4939084995 -0.9171147405 3.7682860986 C -0.1855095313 0.0882401577 3.8249573785 C -0.9144049528 1.1331048070 3.4178428052 C -1.5641844286 1.8801843106 2.6846888591 C -2.1193922983 2.2811769940 1.5373303381 C -2.3839101499 2.5252780114 0.3594350131 C -2.2708283769 2.4769320874 -1.0199737475 C -1.8867396675 2.1389620644 -2.1203469216 C -1.3454068705 1.4292074111 -3.1396664629 C -0.6332649286 0.6002276051 -3.7561207953 C 0.1511574940 -0.4571774361 -4.0993872727 C 0.9306030605 -1.3193495177 -3.7176612083 C 1.5532247396 -2.0950368290 -2.8039024370 C 2.0439712793 -2.4940550708 -1.7486807051 C 2.2937114533 -2.7012494486 -0.4169666260 C 2.0126573874 -2.6992333687 0.7767597893 C 1.6061728789 -2.3924860031 2.0302004807 C 1.1184516654 -1.8392923486 3.0258651993 18 # ORCA AIMD Position Step 1336, t=1336.00 fs, E_Pot=-685.23830037 Hartree, Unit is Angstrom C 0.4860280278 -0.9157265597 3.7668015229 C -0.1887109732 0.0822442827 3.8289034718 C -0.9158781287 1.1268279945 3.4162620312 C -1.5694936793 1.8784531841 2.6895374196 C -2.1145278770 2.2814326550 1.5302801167 C -2.3823812115 2.5300841482 0.3608200333 C -2.2650815441 2.4849865475 -1.0118528884 C -1.8813195807 2.1455016126 -2.1137857142 C -1.3475745403 1.4307095982 -3.1459629035 C -0.6323290004 0.6048747372 -3.7540133836 C 0.1555254197 -0.4488903623 -4.0973909287 C 0.9344466027 -1.3191501400 -3.7206849557 C 1.5449913113 -2.0958088198 -2.8042644366 C 2.0397925545 -2.4963293440 -1.7448255762 C 2.2913006873 -2.7076324835 -0.4254974923 C 2.0190262041 -2.7008847008 0.7764344154 C 1.6068212434 -2.4022312239 2.0326838166 C 1.1182179226 -1.8415931128 3.0155451306 18 # ORCA AIMD Position Step 1337, t=1337.00 fs, E_Pot=-685.23855186 Hartree, Unit is Angstrom C 0.4786278293 -0.9151938078 3.7649469169 C -0.1922779581 0.0770220495 3.8330962176 C -0.9182585842 1.1215343359 3.4141608319 C -1.5741768311 1.8756103722 2.6950146877 C -2.1099568356 2.2823495776 1.5225023448 C -2.3803957265 2.5346952684 0.3618410094 C -2.2594813900 2.4930110416 -1.0027233405 C -1.8758736406 2.1515487334 -2.1077133145 C -1.3483758051 1.4309890527 -3.1530255701 C -0.6328037394 0.6108704919 -3.7511741067 C 0.1600516679 -0.4405088050 -4.0947766757 C 0.9377600980 -1.3187129549 -3.7236396405 C 1.5377768626 -2.0970342194 -2.8036501447 C 2.0351888419 -2.4982133101 -1.7418308688 C 2.2880850902 -2.7140862781 -0.4334486089 C 2.0256984850 -2.7024456328 0.7755503251 C 1.6072706106 -2.4114927814 2.0358345906 C 1.1186466934 -1.8445277858 3.0043536273 18 # ORCA AIMD Position Step 1338, t=1338.00 fs, E_Pot=-685.23800046 Hartree, Unit is Angstrom C 0.4721569107 -0.9161617979 3.7624863221 C -0.1964533830 0.0729298148 3.8375428669 C -0.9215613077 1.1172380370 3.4115878707 C -1.5783413950 1.8717696241 2.7008043291 C -2.1055000700 2.2837480354 1.5147713691 C -2.3780475150 2.5392141860 0.3623562398 C -2.2539031296 2.5008823569 -0.9932354434 C -1.8704142619 2.1570420042 -2.1021172678 C -1.3482041542 1.4305858539 -3.1602850320 C -0.6343671831 0.6178359354 -3.7478905700 C 0.1648682929 -0.4322248971 -4.0914966417 C 0.9403459995 -1.3178027060 -3.7265997233 C 1.5317049295 -2.0988081293 -2.8018667938 C 2.0300135896 -2.4996004842 -1.7402267355 C 2.2840684346 -2.7206236043 -0.4400889225 C 2.0326880203 -2.7039595963 0.7738334910 C 1.6077806067 -2.4204760284 2.0390766807 C 1.1193413574 -1.8476271623 2.9929947436 18 # ORCA AIMD Position Step 1339, t=1339.00 fs, E_Pot=-685.23689800 Hartree, Unit is Angstrom C 0.4668740859 -0.9189960489 3.7592418280 C -0.2013412848 0.0701114787 3.8422354434 C -0.9256941001 1.1138215603 3.4087016319 C -1.5821973000 1.8671653952 2.7064715131 C -2.1009762652 2.2854403923 1.5078574182 C -2.3754335141 2.5437468719 0.3622892961 C -2.2481936748 2.5084619992 -0.9841485691 C -1.8649843375 2.1619604327 -2.0968992074 C -1.3475572765 1.4301532932 -3.1671029436 C -0.6365651491 0.6252467553 -3.7445458258 C 0.1700577305 -0.4241677042 -4.0875121535 C 0.9420730382 -1.3162543533 -3.7295884080 C 1.5267907566 -2.1011296546 -2.7989206317 C 2.0242020884 -2.5004559596 -1.7403222495 C 2.2792803518 -2.7272548023 -0.4448806612 C 2.0399716592 -2.7054673131 0.7711603494 C 1.6086430024 -2.4294307981 2.0417846161 C 1.1199151875 -1.8504450673 2.9821532337 18 # ORCA AIMD Position Step 1340, t=1340.00 fs, E_Pot=-685.23569638 Hartree, Unit is Angstrom C 0.4628103208 -0.9237281549 3.7551112941 C -0.2068765723 0.0684541760 3.8471447817 C -0.9304775856 1.1110606899 3.4057483997 C -1.5860205730 1.8621187583 2.7115255776 C -2.0962340073 2.2872583450 1.5024243438 C -2.3726391267 2.5483883435 0.3616567192 C -2.2421998141 2.5156183773 -0.9762216792 C -1.8596381689 2.1663089168 -2.0919362057 C -1.3469698101 1.4303758925 -3.1728409840 C -0.6388745179 0.6325068264 -3.7415654940 C 0.1756376278 -0.4163871287 -4.0827991996 C 0.9428924694 -1.3139970358 -3.7325675884 C 1.5229335811 -2.1038912781 -2.7950398696 C 2.0177902243 -2.5008321465 -1.7421363646 C 2.2737720739 -2.7339806845 -0.4475683331 C 2.0474883435 -2.7070050525 0.7675811888 C 1.6101283889 -2.4385928134 2.0433937673 C 1.1200509047 -1.8526260042 2.9723896047 18 # ORCA AIMD Position Step 1341, t=1341.00 fs, E_Pot=-685.23482240 Hartree, Unit is Angstrom C 0.4597814391 -0.9300716843 3.7500731093 C -0.2128344579 0.0676052675 3.8522170122 C -0.9356740900 1.1086616244 3.4030276744 C -1.5901161600 1.8569966316 2.7154738619 C -2.0911734220 2.2890740505 1.4989493058 C -2.3697230843 2.5532063155 0.3605904149 C -2.2357931847 2.5222457719 -0.9701131669 C -1.8544234471 2.1700978892 -2.0871395830 C -1.3469349013 1.4318797426 -3.1769298331 C -0.6407912263 0.6390491590 -3.7393509910 C 0.1815599363 -0.4088540639 -4.0773558561 C 0.9428500033 -1.3110778163 -3.7354315114 C 1.5199202927 -2.1068741393 -2.7906749114 C 2.0109191919 -2.5008752238 -1.7453699472 C 2.2676107988 -2.7407839552 -0.4482294689 C 2.0551413660 -2.7086050183 0.7633285992 C 1.6124329004 -2.4481201123 2.0435014841 C 1.1195504510 -1.8539628071 2.9640548643 18 # ORCA AIMD Position Step 1342, t=1342.00 fs, E_Pot=-685.23449477 Hartree, Unit is Angstrom C 0.4574381323 -0.9374957560 3.7441849011 C -0.2188764628 0.0670451450 3.8573743772 C -0.9410317327 1.1063150191 3.4008436687 C -1.5947633305 1.8521530987 2.7178907738 C -2.0857661871 2.2908180844 1.4976590877 C -2.3667050192 2.5582285349 0.3593411619 C -2.2288948188 2.5282793506 -0.9662937907 C -1.8493679199 2.1733312741 -2.0824973533 C -1.3478056898 1.4351159662 -3.1789565353 C -0.6419376339 0.6444613546 -3.7381948094 C 0.1877168250 -0.4014770021 -4.0712131436 C 0.9420804635 -1.3076529798 -3.7380189321 C 1.5174472800 -2.1097706789 -2.7864581707 C 2.0038253111 -2.5008140621 -1.7494436281 C 2.2608773602 -2.7476318376 -0.4472614125 C 2.0628064018 -2.7102943446 0.7588023111 C 1.6156329381 -2.4580370774 2.0419529909 C 1.1183756641 -1.8544426429 2.9572255250 18 # ORCA AIMD Position Step 1343, t=1343.00 fs, E_Pot=-685.23469095 Hartree, Unit is Angstrom C 0.4553463875 -0.9453421902 3.7375701009 C -0.2246249569 0.0661998293 3.8625177137 C -0.9463319448 1.1037508723 3.3994530178 C -1.6001570958 1.8478635905 2.7184919057 C -2.0800613757 2.2924873049 1.4985091759 C -2.3635622692 2.5634401835 0.3582364389 C -2.2214905461 2.5337051412 -0.9649685936 C -1.8444709183 2.1759976130 -2.0781007700 C -1.3497127635 1.4402658108 -3.1787351393 C -0.6421500360 0.6485819659 -3.7382138276 C 0.1939512353 -0.3941166114 -4.0644373424 C 0.9407883805 -1.3039674101 -3.7401360285 C 1.5151625070 -2.1122252967 -2.7831242016 C 1.9968079383 -2.5009322515 -1.7535887083 C 2.2536624150 -2.7544782377 -0.4453211052 C 2.0703433611 -2.7120946323 0.7545316957 C 1.6196673168 -2.4682123625 2.0388638946 C 1.1166544362 -1.8542529683 2.9517004019 18 # ORCA AIMD Position Step 1344, t=1344.00 fs, E_Pot=-685.23523809 Hartree, Unit is Angstrom C 0.4530702145 -0.9529481343 3.7303941342 C -0.2297381846 0.0645496477 3.8675347783 C -0.9514338010 1.1007902119 3.3990154740 C -1.6063588887 1.8442653284 2.7171943476 C -2.0741784944 2.2941410972 1.5012059482 C -2.3602344137 2.5687907902 0.3576157418 C -2.2136379658 2.5385648455 -0.9660346118 C -1.8397009613 2.1780684641 -2.0741487671 C -1.3525255766 1.4471965390 -3.1763408758 C -0.6415205397 0.6515472913 -3.7393179192 C 0.2000795762 -0.3866112747 -4.0571257256 C 0.9392178691 -1.3003155815 -3.7415858883 C 1.5127263258 -2.1138947759 -2.7813815926 C 1.9901716314 -2.5015185958 -1.7570031605 C 2.2460609601 -2.7612719313 -0.4432081212 C 2.0776151397 -2.7140236195 0.7511012097 C 1.6243536859 -2.4783793954 2.0345836069 C 1.1146486807 -1.8537411943 2.9470597309 18 # ORCA AIMD Position Step 1345, t=1345.00 fs, E_Pot=-685.23597249 Hartree, Unit is Angstrom C 0.4502442419 -0.9597547333 3.7228323933 C -0.2339709575 0.0617156205 3.8723078518 C -0.9563011093 1.0973740150 3.3995656326 C -1.6132700701 1.8413217370 2.7141505247 C -2.0682892691 2.2958908131 1.5052647413 C -2.3566346583 2.5742071183 0.3577565750 C -2.2054604761 2.5429548043 -0.9690833237 C -1.8350003078 2.1795031120 -2.0709261867 C -1.3558806323 1.4554919077 -3.1720904506 C -0.6403716033 0.6537593296 -3.7412314051 C 0.2059203777 -0.3788053897 -4.0493950521 C 0.9376128465 -1.2969897398 -3.7422012690 C 1.5098855878 -2.1145190780 -2.7817570691 C 1.9841528887 -2.5028054466 -1.7590408148 C 2.2381625957 -2.7679651698 -0.4417103388 C 2.0845089484 -2.7160988006 0.7490448212 C 1.6294306351 -2.4881902976 2.0296116967 C 1.1126934466 -1.8533383119 2.9427709184 18 # ORCA AIMD Position Step 1346, t=1346.00 fs, E_Pot=-685.23676762 Hartree, Unit is Angstrom C 0.4466272474 -0.9653861775 3.7150353448 C -0.2372110235 0.0575129844 3.8767245962 C -0.9609997236 1.0935565620 3.4010147352 C -1.6206399461 1.8388248068 2.7097387262 C -2.0625951093 2.2978818522 1.5100881149 C -2.3526644791 2.5796108337 0.3588144334 C -2.1971324083 2.5470137129 -0.9734569413 C -1.8302989712 2.1802626822 -2.0687583179 C -1.3592614696 1.4645443626 -3.1664806664 C -0.6391674276 0.6557879029 -3.7435590381 C 0.2113209537 -0.3705789730 -4.0413644585 C 0.9361762503 -1.2942251264 -3.7418715782 C 1.5065361316 -2.1139852203 -2.7844564641 C 1.9788551732 -2.5049100497 -1.7593762338 C 2.2300408385 -2.7745194068 -0.4414410264 C 2.0909561004 -2.7183437126 0.7487252153 C 1.6346104669 -2.4972813356 2.0245002668 C 1.1111226122 -1.8534682012 2.9383085674 18 # ORCA AIMD Position Step 1347, t=1347.00 fs, E_Pot=-685.23747102 Hartree, Unit is Angstrom C 0.4421329362 -0.9696928574 3.7070982046 C -0.2394915856 0.0519684234 3.8806849390 C -0.9656683666 1.0894717578 3.4031807525 C -1.6281056790 1.8364344138 2.7045134902 C -2.0573026747 2.3002746886 1.5150498447 C -2.3482285867 2.5849320886 0.3607934317 C -2.1888521666 2.5509012477 -0.9783547367 C -1.8255359134 2.1803298187 -2.0679411848 C -1.3621029418 1.4736720428 -3.1601024852 C -0.6384033352 0.6582428901 -3.7458714116 C 0.2161773083 -0.3618696213 -4.0331389748 C 0.9350347211 -1.2921515086 -3.7405634827 C 1.5027531880 -2.1123593689 -2.7892990849 C 1.9742196953 -2.5078066741 -1.7580886872 C 2.2217460951 -2.7809075427 -0.4427093268 C 2.0969420960 -2.7207927154 0.7502357317 C 1.6396263983 -2.5053294061 2.0197664775 C 1.1102034334 -1.8544681897 2.9332565413 18 # ORCA AIMD Position Step 1348, t=1348.00 fs, E_Pot=-685.23791303 Hartree, Unit is Angstrom C 0.4368358677 -0.9727588627 3.6990429933 C -0.2409817338 0.0453049286 3.8841058977 C -0.9704754589 1.0852844042 3.4058363303 C -1.6352538485 1.8337429500 2.6991223237 C -2.0525991221 2.3032228964 1.5195765390 C -2.3432486931 2.5901213225 0.3635485754 C -2.1808077917 2.5547696011 -0.9829701991 C -1.8206858800 2.1797336544 -2.0686607746 C -1.3638842996 1.4822279959 -3.1535595471 C -0.6385016425 0.6616538374 -3.7477851655 C 0.2204437694 -0.3526834494 -4.0247956534 C 0.9342153816 -1.2907628519 -3.7383288167 C 1.4987731495 -2.1098769863 -2.7957527360 C 1.9700429964 -2.5113350107 -1.7556324817 C 2.2133072429 -2.7871115214 -0.4454622627 C 2.1025027415 -2.7234955024 0.7533592238 C 1.6442673286 -2.5120935520 2.0158278180 C 1.1100917044 -1.8565348276 2.9273740954 18 # ORCA AIMD Position Step 1349, t=1349.00 fs, E_Pot=-685.23799118 Hartree, Unit is Angstrom C 0.4309534828 -0.9748748056 3.6908147160 C -0.2419588744 0.0379021965 3.8869272994 C -0.9755767508 1.0811428494 3.4087558754 C -1.6416872137 1.8303468817 2.6942075169 C -2.0486309227 2.3068522111 1.5232210294 C -2.3376726196 2.5951560824 0.3668124506 C -2.1731420380 2.5587316128 -0.9866337938 C -1.8157835156 2.1785734843 -2.0709172739 C -1.3641966032 1.4896812516 -3.1474006921 C -0.6397382302 0.6663836417 -3.7490205309 C 0.2241282710 -0.3430906800 -4.0163765312 C 0.9336421363 -1.2899103264 -3.7352997602 C 1.4949366658 -2.1068959620 -2.8030522495 C 1.9660338187 -2.5152449032 -1.7527175334 C 2.2047386373 -2.7931209571 -0.4493148245 C 2.1077099358 -2.7265160737 0.7576068172 C 1.6483999204 -2.5174381895 2.0129599751 C 1.1108109453 -1.8597006176 2.9206232100 18 # ORCA AIMD Position Step 1350, t=1350.00 fs, E_Pot=-685.23778068 Hartree, Unit is Angstrom C 0.4248034908 -0.9764763986 3.6822977962 C -0.2427679382 0.0302363214 3.8891137246 C -0.9810836143 1.0771450032 3.4117543363 C -1.6470797966 1.8259091935 2.6903184953 C -2.0454894481 2.3112434308 1.5257076585 C -2.3314790960 2.6000431391 0.3702332446 C -2.1659245761 2.5628341061 -0.9889195138 C -1.8109404378 2.1770353047 -2.0744735459 C -1.3627778885 1.4956624131 -3.1420757201 C -0.6422042398 0.6725826394 -3.7494341105 C 0.2272778033 -0.3332097435 -4.0078893659 C 0.9331477807 -1.2893171437 -3.7316745541 C 1.4916198293 -2.1038340207 -2.8103501434 C 1.9618798982 -2.5192535028 -1.7501468674 C 2.1960497411 -2.7989312176 -0.4536495985 C 2.1126511652 -2.7299283762 0.7623132153 C 1.6519806061 -2.5213421454 2.0112743926 C 1.1122572308 -1.8638424400 2.9131589193 18 # ORCA AIMD Position Step 1351, t=1351.00 fs, E_Pot=-685.23752532 Hartree, Unit is Angstrom C 0.4187492172 -0.9780605437 3.6733407491 C -0.2437680524 0.0228025711 3.8906497047 C -0.9870436689 1.0733187483 3.4147144290 C -1.6512205733 1.8202127750 2.6878253304 C -2.0431988060 2.3164132998 1.5269800086 C -2.3246777195 2.6048148418 0.3734171294 C -2.1591470941 2.5670506891 -0.9896922607 C -1.8063404671 2.1753858685 -2.0788651742 C -1.3595302349 1.4999900223 -3.1379005315 C -0.6457966652 0.6801753362 -3.7490312055 C 0.2299613594 -0.3231874157 -3.9993146400 C 0.9325023273 -1.2886184644 -3.7276915595 C 1.4891703230 -2.1011021288 -2.8168561617 C 1.9573077172 -2.5231020218 -1.7486581857 C 2.1872537270 -2.8045399645 -0.4577665015 C 2.1174086290 -2.7338081124 0.7667630365 C 1.6550579710 -2.5238949165 2.0107153543 C 1.1142138483 -1.8687044378 2.9053039852 18 # ORCA AIMD Position Step 1352, t=1352.00 fs, E_Pot=-685.23751900 Hartree, Unit is Angstrom C 0.4131274984 -0.9800840268 3.6637991517 C -0.2452734108 0.0160309745 3.8915340476 C -0.9934359304 1.0696204586 3.4175965544 C -1.6540335755 1.8131927405 2.6868752777 C -2.0417179332 2.3223074092 1.5271947987 C -2.3173054903 2.6095219468 0.3759767640 C -2.1527332692 2.5712865060 -0.9890942705 C -1.8022180081 2.1739483295 -2.0834598394 C -1.3545268022 1.5026842296 -3.1350285385 C -0.6502325104 0.6888752803 -3.7479636568 C 0.2322586468 -0.3131872248 -3.9906182709 C 0.9314480373 -1.2874104873 -3.7235987333 C 1.4878629117 -2.0990520891 -2.8219346583 C 1.9521207379 -2.5265942375 -1.7488127961 C 2.1783719149 -2.8099433056 -0.4610143685 C 2.1220422168 -2.7382226538 0.7703029282 C 1.6577667495 -2.5252840602 2.0110709132 C 1.1163886994 -1.8739430743 2.8974946332 18 # ORCA AIMD Position Step 1353, t=1353.00 fs, E_Pot=-685.23794453 Hartree, Unit is Angstrom C 0.4081873940 -0.9828722026 3.6535735606 C -0.2475004296 0.0102108728 3.8917677672 C -1.0001696305 1.0659372175 3.4204429029 C -1.6555846458 1.8049507603 2.6873779492 C -2.0409492382 2.3288023397 1.5266916288 C -2.3094207017 2.6142232577 0.3775741350 C -2.1465637828 2.5754031670 -0.9874766496 C -1.7988193437 2.1730558661 -2.0875641962 C -1.3480193579 1.5039794614 -3.1334222785 C -0.6550724227 0.6982080276 -3.7465211478 C 0.2342507015 -0.3033772203 -3.9817668499 C 0.9297430235 -1.2853127655 -3.7196173883 C 1.4878656405 -2.0979282245 -2.8251763355 C 1.9462226682 -2.5296244157 -1.7509134768 C 2.1694344530 -2.8151301925 -0.4629064646 C 2.1265764478 -2.7432208152 0.7724314003 C 1.6603132834 -2.5257715984 2.0119995878 C 1.1184521436 -1.8791744191 2.8902229044 18 # ORCA AIMD Position Step 1354, t=1354.00 fs, E_Pot=-685.23877739 Hartree, Unit is Angstrom C 0.4040367902 -0.9865475698 3.6426440788 C -0.2505279725 0.0054372181 3.8913450833 C -1.0070943906 1.0620984676 3.4233683638 C -1.6560656157 1.7957443003 2.6890342889 C -2.0407609778 2.3357220974 1.5259128381 C -2.3010937877 2.6189764619 0.3779755982 C -2.1405036570 2.5792443745 -0.9853141992 C -1.7963602393 2.1730034126 -2.0905406855 C -1.3404256812 1.5043137064 -3.1328422286 C -0.6597593865 0.7075578502 -3.7451101627 C 0.2360122599 -0.2939196226 -3.9727401102 C 0.9271974902 -1.2820190173 -3.7159117378 C 1.4892155071 -2.0978378483 -2.8264414686 C 1.9396278060 -2.5321888972 -1.7549588508 C 2.1604768471 -2.8200822164 -0.4631901134 C 2.1310003250 -2.7488254027 0.7728477798 C 1.6629441886 -2.5256593743 2.0130854918 C 1.1200895860 -1.8840337680 2.8839619587 18 # ORCA AIMD Position Step 1355, t=1355.00 fs, E_Pot=-685.23977823 Hartree, Unit is Angstrom C 0.4006266016 -0.9910098652 3.6310826111 C -0.2542910008 0.0015978810 3.8902457266 C -1.0140144547 1.0578923431 3.4265461209 C -1.6557687864 1.7859570264 2.6913878017 C -2.0410077017 2.3428643582 1.5253195146 C -2.2923966031 2.6238254830 0.3770858819 C -2.1344327463 2.5826726928 -0.9830961162 C -1.7949854830 2.1739969438 -2.0919219232 C -1.3322945856 1.5042909214 -3.1328655306 C -0.6636823902 0.7162378472 -3.7442087821 C 0.2376021196 -0.2849525497 -3.9635423171 C 0.9237171729 -1.2773581715 -3.7125571826 C 1.4918036165 -2.0987191560 -2.8258946867 C 1.9324617778 -2.5343974384 -1.7606246852 C 2.1515363163 -2.8247722427 -0.4618970363 C 2.1352678214 -2.7550298353 0.7714905308 C 1.6659086115 -2.5252442288 2.0139043790 C 1.1210490627 -1.8882292528 2.8790945842 18 # ORCA AIMD Position Step 1356, t=1356.00 fs, E_Pot=-685.24064830 Hartree, Unit is Angstrom C 0.3977667674 -0.9959642105 3.6190478912 C -0.2586023985 -0.0015948373 3.8884366244 C -1.0207177945 1.0530951395 3.4301782935 C -1.6550435880 1.7760459486 2.6938999357 C -2.0415532618 2.3500296602 1.5253009798 C -2.2833894557 2.6287913117 0.3749720855 C -2.1282691609 2.5855981475 -0.9812272039 C -1.7947424390 2.1761238160 -2.0914874272 C -1.3242315695 1.5045954986 -3.1329535379 C -0.6662628723 0.7235919651 -3.7442981561 C 0.2390540982 -0.2765680949 -3.9542093249 C 0.9193304129 -1.2713340244 -3.7095240919 C 1.4953735028 -2.1003338132 -2.8240060491 C 1.9249507470 -2.5364697478 -1.7672815238 C 2.1426472013 -2.8291696828 -0.4593478056 C 2.1393064668 -2.7617981261 0.7685441764 C 1.6694138585 -2.5247686567 2.0140997437 C 1.1211864866 -1.8915944355 2.8758438323 18 # ORCA AIMD Position Step 1357, t=1357.00 fs, E_Pot=-685.24120050 Hartree, Unit is Angstrom C 0.3951703218 -1.0009898522 3.6067644412 C -0.2631992079 -0.0045385827 3.8858817674 C -1.0270158781 1.0475132235 3.4344523004 C -1.6542423994 1.7664729401 2.6960378185 C -2.0422860938 2.3570474116 1.5261076914 C -2.2741134794 2.6338672882 0.3718651366 C -2.1219836726 2.5879991269 -0.9799510924 C -1.7955741489 2.1793444320 -2.0892946721 C -1.3167927736 1.5058655971 -3.1325631904 C -0.6670600792 0.7291198690 -3.7457699227 C 0.2403685839 -0.2687948098 -3.9448119356 C 0.9141976968 -1.2641377182 -3.7066836451 C 1.4995456403 -2.1022899157 -2.8215051418 C 1.9173964323 -2.5387158899 -1.7740623516 C 2.1338366637 -2.8332469584 -0.4561127929 C 2.1430305413 -2.7690701316 0.7644181306 C 1.6735854123 -2.5243798407 2.0134483978 C 1.1204982628 -1.8941226879 2.8742255342 18 # ORCA AIMD Position Step 1358, t=1358.00 fs, E_Pot=-685.24145124 Hartree, Unit is Angstrom C 0.3925158767 -1.0056304489 3.5944916366 C -0.2678026444 -0.0076536876 3.8825558090 C -1.0327891333 1.0410324568 3.4394882122 C -1.6536609389 1.7576310583 2.6973597023 C -2.0431259701 2.3637908244 1.5278218266 C -2.2645880966 2.6390197168 0.3681337191 C -2.1156084648 2.5899332262 -0.9792975563 C -1.7973273849 2.1835012341 -2.0856740165 C -1.3103678971 1.5085470656 -3.1312781486 C -0.6658788863 0.7326080422 -3.7488243941 C 0.2415099525 -0.2615885061 -3.9354573117 C 0.9086037403 -1.2561369324 -3.7038270233 C 1.5038700338 -2.1040969273 -2.8192750955 C 1.9101311564 -2.5414929473 -1.7799899782 C 2.1251244528 -2.8369882079 -0.4529359622 C 2.1463549907 -2.7767685066 0.7596950068 C 1.6784436975 -2.5241087503 2.0118991840 C 1.1191285179 -1.8959738298 2.8740379551 18 # ORCA AIMD Position Step 1359, t=1359.00 fs, E_Pot=-685.24154622 Hartree, Unit is Angstrom C 0.3895021407 -1.0094729488 3.5824883547 C -0.2721591626 -0.0113220176 3.8784570104 C -1.0380241730 1.0336638299 3.4452938952 C -1.6534920387 1.7497874311 2.6975806311 C -2.0440214388 2.3701793761 1.5303689758 C -2.2548184006 2.6441946731 0.3642417783 C -2.1092287668 2.5915299483 -0.9790891964 C -1.7997796146 2.1883523854 -2.0811678406 C -1.3050974683 1.5127895568 -3.1289139573 C -0.6628365327 0.7342103897 -3.7534111304 C 0.2424246824 -0.2548561371 -3.9262789110 C 0.9029127936 -1.2478136867 -3.7007155985 C 1.5079034138 -2.1052605276 -2.8181834218 C 1.9034631963 -2.5451430001 -1.7841474874 C 2.1165215241 -2.8403909965 -0.4505998078 C 2.1492086654 -2.7848094587 0.7550315375 C 1.6839063166 -2.5238822355 2.0095596122 C 1.1173442638 -1.8974383921 2.8749045895 18 # ORCA AIMD Position Step 1360, t=1360.00 fs, E_Pot=-685.24163605 Hartree, Unit is Angstrom C 0.3859058977 -1.0122233808 3.5709782233 C -0.2760856997 -0.0158214152 3.8736169970 C -1.0428283011 1.0255620692 3.4517407850 C -1.6537999360 1.7430493072 2.6966079622 C -2.0449421158 2.3761726020 1.5335569513 C -2.2448031089 2.6493273484 0.3606879011 C -2.1029720203 2.5929770224 -0.9789658567 C -1.8026689722 2.1936035945 -2.0764639806 C -1.3008585619 1.5184224079 -3.1255525660 C -0.6583595776 0.7344480565 -3.7592221071 C 0.2430602723 -0.2484808992 -3.9174273289 C 0.8975267665 -1.2397063127 -3.6971158432 C 1.5112986863 -2.1053860524 -2.8188789346 C 1.8976021257 -2.5499074082 -1.7858921566 C 2.1080367353 -2.8434695560 -0.4497879376 C 2.1515411270 -2.7931129436 0.7510448606 C 1.6898105848 -2.5235527247 2.0066604006 C 1.1154856187 -1.8988803917 2.8763448481 18 # ORCA AIMD Position Step 1361, t=1361.00 fs, E_Pot=-685.24174551 Hartree, Unit is Angstrom C 0.3816219849 -1.0137583830 3.5601196442 C -0.2794936019 -0.0212908278 3.8681033565 C -1.0474131187 1.0170111989 3.4585773213 C -1.6545295052 1.7373731054 2.6945304175 C -2.0458690868 2.3817578149 1.5371303767 C -2.2345437640 2.6543511403 0.3579517079 C -2.0969840769 2.5944917485 -0.9784606633 C -1.8057285179 2.1989496760 -2.0722985017 C -1.2973281414 1.5250257050 -3.1214963907 C -0.6531064200 0.7341166876 -3.7657595349 C 0.2433949651 -0.2423672525 -3.9090540006 C 0.8928310518 -1.2323331217 -3.6928370831 C 1.5138728188 -2.1042672285 -2.8216224784 C 1.8926064317 -2.5558568407 -1.7850287935 C 2.0996837465 -2.8462526049 -0.4509383536 C 2.1533226899 -2.8016119741 0.7481910360 C 1.6959516311 -2.5229429678 2.0034900550 C 1.1139021008 -1.9006639429 2.8778637641 18 # ORCA AIMD Position Step 1362, t=1362.00 fs, E_Pot=-685.24175326 Hartree, Unit is Angstrom C 0.3767008050 -1.0141711785 3.5499783424 C -0.2824182057 -0.0276882604 3.8620241671 C -1.0520658877 1.0083894942 3.4654500633 C -1.6555259764 1.7325839309 2.6915914755 C -2.0467828842 2.3869335948 1.5408405353 C -2.2240527054 2.6592102668 0.3564290765 C -2.0914016507 2.5962848877 -0.9770957777 C -1.8087204625 2.2041145494 -2.0693521001 C -1.2940903358 1.5320599679 -3.1171645516 C -0.6478281962 0.7341223228 -3.7724482852 C 0.2434458613 -0.2364603624 -3.9012964240 C 0.8891497936 -1.2261293490 -3.6877508496 C 1.5156352545 -2.1019339954 -2.8262073281 C 1.8883638223 -2.5628522060 -1.7818892809 C 2.0914895640 -2.8487861615 -0.4541527598 C 2.1545426578 -2.8102570284 0.7466766829 C 1.7021198913 -2.5218875224 2.0003388249 C 1.1128908461 -1.9030853302 2.8790356089 18 # ORCA AIMD Position Step 1363, t=1363.00 fs, E_Pot=-685.24150126 Hartree, Unit is Angstrom C 0.3713533654 -1.0137723326 3.5405194076 C -0.2850179976 -0.0347969957 3.8555159841 C -1.0570903926 1.0000997929 3.4719735923 C -1.6565876632 1.7284375384 2.6881150699 C -2.0476579135 2.3916976889 1.5444974622 C -2.2133538682 2.6638667218 0.3563960132 C -2.0863210928 2.5985167307 -0.9745114091 C -1.8114697237 2.2088992313 -2.0681204861 C -1.2907413963 1.5389959826 -3.1129909145 C -0.6432287762 0.7353149134 -3.7787462233 C 0.2432764461 -0.2307713436 -3.8942609089 C 0.8866994932 -1.2213797386 -3.6818050841 C 1.5167570554 -2.0986298590 -2.8320345198 C 1.8846290384 -2.5705765368 -1.7772524733 C 2.0835010471 -2.8511313398 -0.4591574817 C 2.1551962838 -2.8190146550 0.7464288933 C 1.7081404563 -2.5202669110 1.9974369980 C 1.1126457489 -1.9063224386 2.8795643461 18 # ORCA AIMD Position Step 1364, t=1364.00 fs, E_Pot=-685.24094152 Hartree, Unit is Angstrom C 0.3659245339 -1.0130514480 3.5316149402 C -0.2875551839 -0.0422547738 3.8487365390 C -1.0627615059 0.9925118975 3.4777801014 C -1.6575099727 1.7246720136 2.6844481758 C -2.0484588018 2.3960396402 1.5480035024 C -2.2024853967 2.6683059786 0.3579959525 C -2.0817715385 2.6012609412 -0.9705772204 C -1.8138866298 2.2132146913 -2.0688193313 C -1.2869681348 1.5454151362 -3.1093378413 C -0.6398555440 0.7383571675 -3.7842293416 C 0.2429911183 -0.2253800746 -3.8880109412 C 0.8855622931 -1.2181813845 -3.6750291336 C 1.5175086623 -2.0947444091 -2.8382704167 C 1.8810884921 -2.5786061709 -1.7721749410 C 2.0757835556 -2.8533627367 -0.4653495368 C 2.1552823014 -2.8278664219 0.7471315827 C 1.7138940669 -2.5180274052 1.9949208538 C 1.1132402585 -1.9104165215 2.8793107569 18 # ORCA AIMD Position Step 1365, t=1365.00 fs, E_Pot=-685.24022359 Hartree, Unit is Angstrom C 0.3608402952 -1.0126033289 3.5230738519 C -0.2903589046 -0.0496078600 3.8418475192 C -1.0692854522 0.9859117990 3.4825670022 C -1.6581243157 1.7210580284 2.6809025268 C -2.0491399180 2.3999337670 1.5513710730 C -2.1914968398 2.6725379699 0.3612340169 C -2.0777086291 2.6044901380 -0.9654421032 C -1.8159721454 2.2170956846 -2.0713407245 C -1.2825912241 1.5510649743 -3.1064465911 C -0.6380226733 0.7436335684 -3.7886377842 C 0.2427088940 -0.2204120757 -3.8825634698 C 0.8856810970 -1.2164338996 -3.6675298304 C 1.5181929813 -2.0907297313 -2.8440310348 C 1.8774307156 -2.5864986837 -1.7677773714 C 2.0684157072 -2.8555654611 -0.4719197465 C 2.1547981258 -2.8368011405 0.7483198758 C 1.7193300295 -2.5151884797 1.9928152579 C 1.1146297037 -1.9152804227 2.8782897108 18 # ORCA AIMD Position Step 1366, t=1366.00 fs, E_Pot=-685.23965845 Hartree, Unit is Angstrom C 0.3565283000 -1.0130169979 3.5146897786 C -0.2937648655 -0.0563983825 3.8349936831 C -1.0767773833 0.9804721069 3.4861261045 C -1.6583238171 1.7174345218 2.6777157325 C -2.0496480394 2.4033382745 1.5547166168 C -2.1804461911 2.6765946976 0.3659882649 C -2.0740254131 2.6080849218 -0.9595138509 C -1.8178037770 2.2206870712 -2.0752810848 C -1.2775795326 1.5558788571 -3.1044150405 C -0.6377818489 0.7512128310 -3.7918883170 C 0.2425369033 -0.2160092070 -3.8778934401 C 0.8868723484 -1.2158574520 -3.6594827119 C 1.5190944756 -2.0870304466 -2.8485247490 C 1.8733997159 -2.5938658457 -1.7650585519 C 2.0614787894 -2.8578273173 -0.4780056033 C 2.1537399478 -2.8458073152 0.7494858390 C 1.7244657666 -2.5118393324 1.9910377098 C 1.1166770635 -1.9207302208 2.8766412857 18 # ORCA AIMD Position Step 1367, t=1367.00 fs, E_Pot=-685.23957245 Hartree, Unit is Angstrom C 0.3533261807 -1.0147493047 3.5062951023 C -0.2980408801 -0.0622677854 3.8282806488 C -1.0852541715 0.9762421176 3.4883569818 C -1.6580760323 1.7137284006 2.6750331710 C -2.0499268561 2.4062004790 1.5582328774 C -2.1693974337 2.6805236675 0.3720305922 C -2.0705765520 2.6118616716 -0.9533759346 C -1.8195054304 2.2242085527 -2.0800263535 C -1.2720485821 1.5599692752 -3.1031988369 C -0.6389288754 0.7608592571 -3.7940655202 C 0.2425524836 -0.2123043114 -3.8739422957 C 0.8888512074 -1.2160325852 -3.6511186313 C 1.5204446257 -2.0840336181 -2.8511421611 C 1.8688283620 -2.6004244030 -1.7647507611 C 2.0550456059 -2.8602269120 -0.4828416577 C 2.1521052689 -2.8548676156 0.7501658604 C 1.7293751163 -2.5081266668 1.9894212131 C 1.1191912484 -1.9265280659 2.8745864762 18 # ORCA AIMD Position Step 1368, t=1368.00 fs, E_Pot=-685.24010996 Hartree, Unit is Angstrom C 0.3514009324 -1.0180146805 3.4978127096 C -0.3033188483 -0.0670497101 3.8217529726 C -1.0946356306 0.9731536643 3.4892699588 C -1.6574247918 1.7099612860 2.6729032925 C -2.0499239467 2.4084648313 1.5621472701 C -2.1584192578 2.6843801249 0.3790520066 C -2.0672065255 2.6156106659 -0.9476758984 C -1.8212204022 2.2279100191 -2.0848640503 C -1.2662371462 1.5636034732 -3.1026211849 C -0.6410510380 0.7720753284 -3.7953972849 C 0.2427973700 -0.2094042560 -3.8706319125 C 0.8912709734 -1.2164550252 -3.6427040782 C 1.5224056209 -2.0820309529 -2.8515076313 C 1.8636553949 -2.6060284356 -1.7672203041 C 2.0491699983 -2.8628229569 -0.4858836605 C 2.1498944718 -2.8639512152 0.7500018697 C 1.7341686647 -2.5042338189 1.9877514802 C 1.1219689688 -1.9324304674 2.8723740277 18 # ORCA AIMD Position Step 1369, t=1369.00 fs, E_Pot=-685.24108506 Hartree, Unit is Angstrom C 0.3506999638 -1.0227228101 3.4892816152 C -0.3095542862 -0.0708215839 3.8153839411 C -1.1047532462 0.9710295680 3.4889820091 C -1.6564845270 1.7062437214 2.6712873373 C -2.0495984267 2.4100876992 1.5666700270 C -2.1475818998 2.6882182456 0.3866988595 C -2.0637738628 2.6191323611 -0.9430093972 C -1.8230789329 2.2320263324 -2.0891045644 C -1.2604781540 1.5671642940 -3.1023964004 C -0.6435973877 0.7841852450 -3.7962183905 C 0.2432850655 -0.2073846821 -3.8678730114 C 0.8937705601 -1.2166057684 -3.6345127867 C 1.5250475668 -2.0811800748 -2.8495155875 C 1.8579312185 -2.6106861302 -1.7724153375 C 2.0438775738 -2.8656473769 -0.4868893882 C 2.1471162992 -2.8730147589 0.7487784389 C 1.7389671350 -2.5003559385 1.9858102536 C 1.1248360005 -1.9382309111 2.8702320611 18 # ORCA AIMD Position Step 1370, t=1370.00 fs, E_Pot=-685.24201789 Hartree, Unit is Angstrom C 0.3509668591 -1.0285083165 3.4808501538 C -0.3165408827 -0.0738802268 3.8090821558 C -1.1153704771 0.9695995061 3.4877068420 C -1.6554247848 1.7027577379 2.6700735389 C -2.0489290587 2.4110543515 1.5719381662 C -2.1369463506 2.6920802540 0.3946049484 C -2.0601743750 2.6222717943 -0.9398042929 C -1.8251775120 2.2367469286 -2.0921707389 C -1.2551480404 1.5710870880 -3.1021883526 C -0.6459548820 0.7964309778 -3.7969150087 C 0.2439916277 -0.2062699088 -3.8655816325 C 0.8960286193 -1.2160234983 -3.6267863310 C 1.5283347665 -2.0814774344 -2.8453596645 C 1.8518142017 -2.6145660880 -1.7798458023 C 2.0391613656 -2.8687060767 -0.4859523672 C 2.1437885236 -2.8820014527 0.7464355480 C 1.7438786606 -2.4966783882 1.9834191347 C 1.1276744856 -1.9437863591 2.8683274225 18 # ORCA AIMD Position Step 1371, t=1371.00 fs, E_Pot=-685.24235264 Hartree, Unit is Angstrom C 0.3517937784 -1.0348103901 3.4727409258 C -0.3239613750 -0.0766728308 3.8027114477 C -1.1262043122 0.9685206778 3.4857340475 C -1.6544491738 1.6997302385 2.6691043068 C -2.0479160379 2.4113895731 1.5779844853 C -2.1265605515 2.6959928294 0.4024238013 C -2.0563487802 2.6249385832 -0.9382564981 C -1.8275623189 2.2421900231 -2.0936768190 C -1.2506079168 1.5757907382 -3.1016615692 C -0.6475449595 0.8080918144 -3.7978604314 C 0.2448618781 -0.2060259136 -3.8636851348 C 0.8978126133 -1.2143753070 -3.6196989439 C 1.5321093032 -2.0827238608 -2.8395526316 C 1.8455589299 -2.6179967281 -1.7886252608 C 2.0349816194 -2.8719841803 -0.4834760629 C 2.1399395585 -2.8908506372 0.7430808798 C 1.7489792940 -2.4933531373 1.9804641123 C 1.1304394300 -1.9490332443 2.8667424305 18 # ORCA AIMD Position Step 1372, t=1372.00 fs, E_Pot=-685.24173882 Hartree, Unit is Angstrom C 0.3527084693 -1.0409960319 3.4652015178 C -0.3314647509 -0.0796920135 3.7961187998 C -1.1369517976 0.9674040843 3.4833998004 C -1.6537674678 1.6973968691 2.6682146284 C -2.0465840526 2.4111717831 1.5846988734 C -2.1164550190 2.6999604257 0.4098640677 C -2.0522890205 2.6271242526 -0.9382766418 C -1.8302243997 2.2483903611 -2.0934787420 C -1.2471283121 1.5815885666 -3.1005623106 C -0.6479163925 0.8186018776 -3.7993365917 C 0.2458052223 -0.2065475260 -3.8621297688 C 0.8990163271 -1.2115075691 -3.6133306369 C 1.5360971446 -2.0845226090 -2.8328984534 C 1.8394907305 -2.6214427762 -1.7975676494 C 2.0312703842 -2.8754566136 -0.4801196571 C 2.1356089645 -2.8995062795 0.7389852569 C 1.7543002625 -2.4904837280 1.9769154582 C 1.1331587710 -1.9539839842 2.8654696529 18 # ORCA AIMD Position Step 1373, t=1373.00 fs, E_Pot=-685.24030223 Hartree, Unit is Angstrom C 0.3532721303 -1.0464914431 3.4584521656 C -0.3387405762 -0.0833748207 3.7891634166 C -1.1473260284 0.9658598759 3.4810415115 C -1.6535648265 1.6959618986 2.6672719158 C -2.0449784861 2.4105296640 1.5918404115 C -2.1066425782 2.7039663507 0.4167047819 C -2.0480339462 2.6288993307 -0.9395078909 C -1.8331004329 2.2552999061 -2.0916760347 C -1.2448407978 1.5886274983 -3.0987777202 C -0.6468017337 0.8276248202 -3.8014711290 C 0.2466852793 -0.2076423522 -3.8608910286 C 0.8996675460 -1.2074559108 -3.6076663495 C 1.5399498709 -2.0863350358 -2.8263889429 C 1.8339602782 -2.6254501475 -1.8053571616 C 2.0279448324 -2.8790997981 -0.4766763416 C 2.1308442511 -2.9079212179 0.7345452116 C 1.7598289472 -2.4881265518 1.9728156574 C 1.1359107409 -1.9586995084 2.8644318540 18 # ORCA AIMD Position Step 1374, t=1374.00 fs, E_Pot=-685.23865524 Hartree, Unit is Angstrom C 0.3531485401 -1.0508695677 3.4526489069 C -0.3455711591 -0.0880332377 3.7817353789 C -1.1570833631 0.9635389579 3.4789501452 C -1.6539697439 1.6955520659 2.6662279585 C -2.0431629037 2.4096407837 1.5990493881 C -2.0971235862 2.7079748956 0.4228007879 C -2.0436625722 2.6304078189 -0.9413547957 C -1.8360822154 2.2627973577 -2.0885983486 C -1.2437055058 1.5968472545 -3.0963761952 C -0.6441469032 0.8350917776 -3.8042022180 C 0.2473213905 -0.2090346839 -3.8599735688 C 0.8999112331 -1.2024235349 -3.6026127200 C 1.5433109366 -2.0875821667 -2.8210226519 C 1.8292865849 -2.6305529701 -1.8107710277 C 2.0249190097 -2.8829003181 -0.4739594919 C 2.1256993019 -2.9160633651 0.7302264988 C 1.7655130883 -2.4862941373 1.9682680553 C 1.1387962771 -1.9632597255 2.8635120420 18 # ORCA AIMD Position Step 1375, t=1375.00 fs, E_Pot=-685.23757383 Hartree, Unit is Angstrom C 0.3521559372 -1.0539110761 3.4478625083 C -0.3518552742 -0.0938181162 3.7737686349 C -1.1660497287 0.9601780018 3.4773293967 C -1.6550317489 1.6961835009 2.6651539436 C -2.0412152220 2.4087221745 1.6058783979 C -2.0878924894 2.7119359256 0.4280778600 C -2.0392833824 2.6318469705 -0.9430578314 C -1.8390292910 2.2707061198 -2.0847517303 C -1.2435224900 1.6059901964 -3.0936041390 C -0.6401007175 0.8411851406 -3.8072837640 C 0.2475022328 -0.2103895133 -3.8594115896 C 0.8999734959 -1.1967313902 -3.5980280761 C 1.5458968200 -2.0877900411 -2.8175711982 C 1.8256909386 -2.6371470698 -1.8129349572 C 2.0221201362 -2.8868630026 -0.4726692367 C 2.1202332083 -2.9239138479 0.7264722871 C 1.7712665666 -2.4849661079 1.9634270386 C 1.1419064258 -1.9677268674 2.8625852088 18 # ORCA AIMD Position Step 1376, t=1376.00 fs, E_Pot=-685.23746275 Hartree, Unit is Angstrom C 0.3502947098 -1.0556306167 3.4440679571 C -0.3576158855 -0.1007036494 3.7652546899 C -1.1741310452 0.9556348347 3.4762654420 C -1.6567109562 1.6977423758 2.6642583479 C -2.0392206662 2.4080126156 1.6118423754 C -2.0789509239 2.7157916654 0.4325093900 C -2.0350177729 2.6334400508 -0.9437885616 C -1.8417874828 2.2788166189 -2.0807477450 C -1.2439733753 1.6156508030 -3.0908349111 C -0.6349675813 0.8462670515 -3.8103386904 C 0.2470086561 -0.2113435361 -3.8592573085 C 0.9001115304 -1.1907574239 -3.5937633028 C 1.5475689570 -2.0867266975 -2.8163557264 C 1.8232439942 -2.6453702840 -1.8115474270 C 2.0195009659 -2.8910097761 -0.4732746615 C 2.1145086061 -2.9314655075 0.7236158197 C 1.7769788935 -2.4840979886 1.9584767032 C 1.1452938220 -1.9721175620 2.8615513016 18 # ORCA AIMD Position Step 1377, t=1377.00 fs, E_Pot=-685.23806024 Hartree, Unit is Angstrom C 0.3477510030 -1.0562749220 3.4411488534 C -0.3629933364 -0.1084906269 3.7562473447 C -1.1813126561 0.9499006797 3.4757239509 C -1.6588885510 1.6999977280 2.6638615169 C -2.0372619781 2.4077442662 1.6164870210 C -2.0703137912 2.7194864479 0.4360951527 C -2.0309798649 2.6353969017 -0.9427863554 C -1.8442076985 2.2869167002 -2.0771959074 C -1.2446873755 1.6253544749 -3.0884928864 C -0.6291411541 0.8507896930 -3.8129315794 C 0.2456472830 -0.2115573385 -3.8595673969 C 0.9005621149 -1.1848658330 -3.5896925646 C 1.5483648747 -2.0844780838 -2.8171492651 C 1.8218447972 -2.6550376111 -1.8069823330 C 2.0170498874 -2.8953813483 -0.4759135762 C 2.1085900036 -2.9387168205 0.7217990531 C 1.7825267270 -2.4836339839 1.9536123778 C 1.1489543804 -1.9763864369 2.8603568534 18 # ORCA AIMD Position Step 1378, t=1378.00 fs, E_Pot=-685.23870072 Hartree, Unit is Angstrom C 0.3448716737 -1.0562879940 3.4389117578 C -0.3682262641 -0.1168383926 3.7468542243 C -1.1876509775 0.9430871751 3.4755689537 C -1.6613964581 1.7026443219 2.6643359401 C -2.0354058428 2.4081082907 1.6194664654 C -2.0620078256 2.7229792949 0.4388452925 C -2.0272504957 2.6378714706 -0.9395103852 C -1.8461694998 2.2948327257 -2.0745760842 C -1.2453089094 1.6346467106 -3.0869702459 C -0.6230319220 0.8552081567 -3.8146489059 C 0.2432896896 -0.2107757344 -3.8603836252 C 0.9014941987 -1.1793374420 -3.5857332610 C 1.5484744039 -2.0814178940 -2.8192561168 C 1.8212476395 -2.6656793666 -1.8002078670 C 2.0147920800 -2.9000371366 -0.4803522171 C 2.1025396185 -2.9456728793 0.7209376208 C 1.7877891088 -2.4835159541 1.9490189970 C 1.1528256705 -1.9804295066 2.8590036275 18 # ORCA AIMD Position Step 1379, t=1379.00 fs, E_Pot=-685.23888659 Hartree, Unit is Angstrom C 0.3421095139 -1.0562407038 3.4371134411 C -0.3736168426 -0.1253271979 3.7372186503 C -1.1932574293 0.9353914994 3.4755994969 C -1.6640600239 1.7053679882 2.6660260065 C -2.0336868287 2.4092210049 1.6206138936 C -2.0540646600 2.7262540100 0.4407722045 C -2.0238569663 2.6409296990 -0.9337674137 C -1.8475972156 2.3024657600 -2.0731292969 C -1.2455556503 1.6431704844 -3.0865580414 C -0.6170020689 0.8599115485 -3.8151615696 C 0.2399045542 -0.2088776691 -3.8617180272 C 0.9029766451 -1.1743182024 -3.5818536333 C 1.5481728164 -2.0780885298 -2.8217295882 C 1.8211257760 -2.6766625106 -1.7925541745 C 2.0127812568 -2.9050544264 -0.4860274378 C 2.0964120879 -2.9523474164 0.7207488292 C 1.7926631510 -2.4836916672 1.9448496266 C 1.1568000006 -1.9841024794 2.8575442236 18 # ORCA AIMD Position Step 1380, t=1380.00 fs, E_Pot=-685.23857285 Hartree, Unit is Angstrom C 0.3399439793 -1.0567311350 3.4355009394 C -0.3794729016 -0.1335428948 3.7274957722 C -1.1982784146 0.9270583089 3.4755912326 C -1.6667370416 1.7079092653 2.6691734561 C -2.0320983147 2.4111006978 1.6199818430 C -2.0465163341 2.7293240725 0.4418933328 C -2.0207655909 2.6445373437 -0.9257759985 C -1.8484645684 2.3098060987 -2.0728057780 C -1.2452550330 1.6507156626 -3.0874034409 C -0.6113255595 0.8651791229 -3.8142646264 C 0.2355769267 -0.2059026209 -3.8635404234 C 0.9049661147 -1.1697992093 -3.5780732347 C 1.5477453300 -2.0750538744 -2.8236150854 C 1.8211415689 -2.6873369551 -1.7854355694 C 2.0110878180 -2.9105215568 -0.4921594604 C 2.0902520412 -2.9587623232 0.7208307311 C 1.7970715396 -2.4841195841 1.9412119933 C 1.1607489273 -1.9872490191 2.8560636179 18 # ORCA AIMD Position Step 1381, t=1381.00 fs, E_Pot=-685.23809902 Hartree, Unit is Angstrom C 0.3387946845 -1.0582752743 3.4338537881 C -0.3860424829 -0.1411622906 3.7178264780 C -1.2028669696 0.9183344940 3.4753369349 C -1.6693490967 1.7101160368 2.6738624977 C -2.0305901802 2.4136601196 1.6178485535 C -2.0393933163 2.7322321345 0.4422305448 C -2.0178915766 2.6485731490 -0.9161306877 C -1.8487797976 2.3169155469 -2.0732995728 C -1.2443624852 1.6572381993 -3.0894940925 C -0.6061646431 0.8711546602 -3.8118861684 C 0.2304946671 -0.2020378387 -3.8657802228 C 0.9073279604 -1.1656401429 -3.5744424479 C 1.5474221398 -2.0727778370 -2.8241415350 C 1.8210034413 -2.6971448567 -1.7801124476 C 2.0097832834 -2.9165283715 -0.4979181940 C 2.0840972453 -2.9649414915 0.7207665760 C 1.8009667578 -2.4847765110 1.9381663291 C 1.1645429280 -1.9897228711 2.8546626244 18 # ORCA AIMD Position Step 1382, t=1382.00 fs, E_Pot=-685.23788272 Hartree, Unit is Angstrom C 0.3389323953 -1.0611999143 3.4320263303 C -0.3934364117 -0.1480456996 3.7083173228 C -1.2071781065 0.9094600365 3.4746661968 C -1.6718849183 1.7119563220 2.6800099521 C -2.0290779791 2.4167226411 1.6146767579 C -2.0327235387 2.7350403762 0.4418443622 C -2.0151183217 2.6528574550 -0.9057249533 C -1.8485723754 2.3238983050 -2.0741303444 C -1.2429551263 1.6628472672 -3.0926697488 C -0.6015769414 0.8778581753 -3.8080767724 C 0.2249379414 -0.1975968559 -3.8683346419 C 0.9098595373 -1.1616054007 -3.5710334538 C 1.5473467094 -2.0715671170 -2.8228066482 C 1.8205001259 -2.7056807298 -1.7775342514 C 2.0089258812 -2.9231526225 -0.5025689964 C 2.0779806026 -2.9709023949 0.7202024139 C 1.8043198153 -2.4856541644 1.9357388873 C 1.1680846435 -1.9914179768 2.8534218354 18 # ORCA AIMD Position Step 1383, t=1383.00 fs, E_Pot=-685.23811275 Hartree, Unit is Angstrom C 0.3404266929 -1.0655819769 3.4299649088 C -0.4015861458 -0.1542776298 3.6990297042 C -1.2113508190 0.9006478906 3.4734604289 C -1.6743966923 1.7135134584 2.6873805065 C -2.0274558405 2.4200488215 1.6110528474 C -2.0265340797 2.7378216644 0.4408423094 C -2.0123192453 2.6571878212 -0.8956106947 C -1.8478706672 2.3308594822 -2.0747679127 C -1.2412256312 1.6677931226 -3.0966300069 C -0.5975189794 0.8851821251 -3.8030010016 C 0.2192444516 -0.1929715932 -3.8710744632 C 0.9123313312 -1.1574226500 -3.5679150474 C 1.5475539253 -2.0715256389 -2.8194302892 C 1.8195224852 -2.7127254930 -1.7782214673 C 2.0085462540 -2.9304457841 -0.5056197581 C 2.0719333990 -2.9766520216 0.7189142582 C 1.8071169618 -2.4867583019 1.9339290940 C 1.1713173731 -1.9922790907 2.8523915321 18 # ORCA AIMD Position Step 1384, t=1384.00 fs, E_Pot=-685.23865907 Hartree, Unit is Angstrom C 0.3431218746 -1.0712307776 3.4277166631 C -0.4102323736 -0.1601689864 3.6899830097 C -1.2155121107 0.8920889011 3.4716498157 C -1.6769775486 1.7149515384 2.6956344655 C -2.0256156312 2.4233792005 1.6075889961 C -2.0208475243 2.7406441768 0.4394099919 C -2.0093800182 2.6613735568 -0.8868617587 C -1.8466930634 2.3378810633 -2.0747285003 C -1.2394486091 1.6724219604 -3.1009841772 C -0.5938735896 0.8929302135 -3.7969064196 C 0.2137784640 -0.1885877384 -3.8738608045 C 0.9145187446 -1.1528281446 -3.5651427065 C 1.5479758928 -2.0725648804 -2.8141370539 C 1.8180674024 -2.7182509382 -1.7822195585 C 2.0086401015 -2.9384245675 -0.5068969622 C 2.0659862453 -2.9821817879 0.7168250040 C 1.8093476065 -2.4881026025 1.9327301238 C 1.1742495766 -1.9923235926 2.8515613116 18 # ORCA AIMD Position Step 1385, t=1385.00 fs, E_Pot=-685.23918169 Hartree, Unit is Angstrom C 0.3466677958 -1.0777347763 3.4254127654 C -0.4189694709 -0.1661966176 3.6811629541 C -1.2197722358 0.8839437399 3.4692082292 C -1.6797392096 1.7164766548 2.7043859528 C -2.0234626607 2.4264766971 1.6048285623 C -2.0156800507 2.7435593697 0.4378095409 C -2.0062128815 2.6652633721 -0.8804269359 C -1.8450428469 2.3450062726 -2.0736561236 C -1.2379408200 1.6771299325 -3.1053020562 C -0.5904736704 0.9008478756 -3.7900892997 C 0.2088871470 -0.1848482595 -3.8765583390 C 0.9162347977 -1.1476085225 -3.5627461490 C 1.5484511472 -2.0744102604 -2.8073392668 C 1.8162364867 -2.7224216287 -1.7890975594 C 2.0091653269 -2.9470703325 -0.5065700369 C 2.0601679490 -2.9874690714 0.7140098964 C 1.8110014709 -2.4897055799 1.9321359683 C 1.1769585207 -1.9916435315 2.8508569962 18 # ORCA AIMD Position Step 1386, t=1386.00 fs, E_Pot=-685.23939786 Hartree, Unit is Angstrom C 0.3505972537 -1.0845594234 3.4232317409 C -0.4273324504 -0.1728969421 3.6725348253 C -1.2242144392 0.8763256610 3.4661480928 C -1.6827925472 1.7183008457 2.7132583892 C -2.0209249665 2.4291586450 1.6031756082 C -2.0110395388 2.7465934794 0.4363481658 C -2.0027656305 2.6687672871 -0.8769937254 C -1.8429027827 2.3522284395 -2.0713890135 C -1.2370206410 1.6823127944 -3.1091596958 C -0.5871286257 0.9086579106 -3.7828551582 C 0.2048563995 -0.1820716896 -3.8790503838 C 0.9173615318 -1.1416436792 -3.5607125323 C 1.5487336430 -2.0766070845 -2.7997139654 C 1.8142239603 -2.7255869476 -1.7980087750 C 2.0100501686 -2.9563366463 -0.5051126023 C 2.0545036147 -2.9924831745 0.7106918129 C 1.8120737283 -2.4915905378 1.9321332708 C 1.1795711581 -1.9903876236 2.8501611599 18 # ORCA AIMD Position Step 1387, t=1387.00 fs, E_Pot=-685.23929509 Hartree, Unit is Angstrom C 0.3544127821 -1.0911528155 3.4213663362 C -0.4348899299 -0.1807549022 3.6640608730 C -1.2288907352 0.8692960664 3.4625055547 C -1.6862293611 1.7206062773 2.7219303672 C -2.0179581209 2.4313155936 1.6028509572 C -2.0069249915 2.7497415821 0.4353345176 C -1.9990262194 2.6718687903 -0.8768879444 C -1.8402361629 2.3594930562 -2.0679807465 C -1.2369554729 1.6883079239 -3.1122032079 C -0.5836638788 0.9161092044 -3.7754726666 C 0.2018747605 -0.1804458402 -3.8812513718 C 0.9178660012 -1.1349304391 -3.5589858660 C 1.5485204702 -2.0785651698 -2.7921287538 C 1.8122912619 -2.7282457816 -1.8078188503 C 2.0112053310 -2.9661594794 -0.5031998868 C 2.0490135295 -2.9971895998 0.7072042611 C 1.8125699590 -2.4937878717 1.9326918338 C 1.1822458239 -1.9887426625 2.8493329778 18 # ORCA AIMD Position Step 1388, t=1388.00 fs, E_Pot=-685.23917951 Hartree, Unit is Angstrom C 0.3576773740 -1.0970482593 3.4199875675 C -0.4413317359 -0.1900984625 3.6557127223 C -1.2338105169 0.8628529859 3.4583334982 C -1.6901113065 1.7235234794 2.7301607787 C -2.0145458245 2.4329137961 1.6038915760 C -2.0033277976 2.7529684364 0.4350166195 C -1.9950254969 2.6746308839 -0.8799999770 C -1.8369859548 2.3666959079 -2.0637184999 C -1.2379188420 1.6953435188 -3.1141918016 C -0.5799529141 0.9230117686 -3.7681359634 C 0.2000040515 -0.1799887282 -3.8831168635 C 0.9178098892 -1.1275951142 -3.5574660451 C 1.5474881130 -2.0796258104 -2.7855369924 C 1.8107298629 -2.7309803191 -1.8172790600 C 2.0125392816 -2.9764702972 -0.5015812353 C 2.0437120440 -3.0015513527 0.7039400955 C 1.8125146478 -2.4963421653 1.9337470540 C 1.1851381582 -1.9868970350 2.8482448601 18 # ORCA AIMD Position Step 1389, t=1389.00 fs, E_Pot=-685.23949736 Hartree, Unit is Angstrom C 0.3600830128 -1.1019341448 3.4192162783 C -0.4465236845 -0.2010342080 3.6474818982 C -1.2389392055 0.8569376510 3.4536892761 C -1.6944576506 1.7271063254 2.7378069444 C -2.0106984718 2.4339925998 1.6061627780 C -2.0002347027 2.7562098061 0.4355522053 C -1.9908386142 2.6771975417 -0.8857678323 C -1.8330841360 2.3736914608 -2.0591121957 C -1.2399466180 1.7034881879 -3.1150441107 C -0.5759515881 0.9292707298 -3.7609394056 C 0.1991713887 -0.1805378626 -3.8846432823 C 0.9173419491 -1.1198882164 -3.5560222243 C 1.5453492555 -2.0791776973 -2.7808045274 C 1.8098076654 -2.7343459907 -1.8252571432 C 2.0139716153 -2.9872013761 -0.5009298011 C 2.0386106960 -3.0055360354 0.7012702146 C 1.8119536822 -2.4993094750 1.9351937887 C 1.1883691827 -1.9850108204 2.8468137893 18 # ORCA AIMD Position Step 1390, t=1390.00 fs, E_Pot=-685.24044822 Hartree, Unit is Angstrom C 0.3615028630 -1.1057059546 3.4191037375 C -0.4505392339 -0.2134084072 3.6393848798 C -1.2441994248 0.8514419625 3.4486299718 C -1.6992422015 1.7313275433 2.7448204317 C -2.0064507591 2.4346479077 1.6094063091 C -1.9976299498 2.7593823881 0.4369838759 C -1.9865805727 2.6797799748 -0.8932295826 C -1.8284584584 2.3803019067 -2.0548571883 C -1.2429286620 1.7126370546 -3.1148398015 C -0.5717099912 0.9348919198 -3.7538762627 C 0.1991733377 -0.1817579248 -3.8858690202 C 0.9166873880 -1.1121629757 -3.5545046112 C 1.5419203255 -2.0768057040 -2.7785093866 C 1.8097073511 -2.7387284781 -1.8309703131 C 2.0154403265 -2.9982890902 -0.5017228001 C 2.0337215944 -3.0091182527 0.6994616524 C 1.8109581805 -2.5027587526 1.9368833263 C 1.1919959065 -1.9831851635 2.8450290886 18 # ORCA AIMD Position Step 1391, t=1391.00 fs, E_Pot=-685.24172532 Hartree, Unit is Angstrom C 0.3620157145 -1.1084831656 3.4196238171 C -0.4536583902 -0.2268147539 3.6314656583 C -1.2494804410 0.8462251372 3.4432060385 C -1.7043974914 1.7360805082 2.7512361971 C -2.0018577107 2.4350161720 1.6132911200 C -1.9954956888 2.7623942858 0.4392469949 C -1.9823934121 2.6826311344 -0.9011583697 C -1.8230474370 2.3863417618 -2.0517396780 C -1.2466179622 1.7225262475 -3.1138080452 C -0.5673630937 0.9399697593 -3.7468555181 C 0.1997030568 -0.1831782504 -3.8868661899 C 0.9161127308 -1.1048306232 -3.5527661734 C 1.5371773595 -2.0724203917 -2.7787748244 C 1.8104756731 -2.7442241072 -1.8341620472 C 2.0169034056 -3.0096726685 -0.5041530116 C 2.0290603168 -3.0122874928 0.6986041903 C 1.8096221310 -2.5067673939 1.9386311026 C 1.1959982238 -1.9814467059 2.8429622523 18 # ORCA AIMD Position Step 1392, t=1392.00 fs, E_Pot=-685.24266634 Hartree, Unit is Angstrom C 0.3618964185 -1.1105906094 3.4206763158 C -0.4563377507 -0.2406453135 3.6237918452 C -1.2546623906 0.8411388128 3.4374553221 C -1.7098191305 1.7411910257 2.7571586047 C -1.9969901967 2.4352514741 1.6174656471 C -1.9938096476 2.7651613952 0.4421999431 C -1.9784232494 2.6860007836 -0.9082821370 C -1.8168205752 2.3916653863 -2.0504818803 C -1.2506670400 1.7327738710 -3.1122911663 C -0.5631020013 0.9446621071 -3.7397363759 C 0.2004002646 -0.1842651249 -3.8877267904 C 0.9158798977 -1.0982885044 -3.5506863060 C 1.5312766616 -2.0663055724 -2.7812232332 C 1.8120055214 -2.7506013356 -1.8351425641 C 2.0183409067 -3.0213002463 -0.5080997516 C 2.0246452553 -3.0150516167 0.6985775742 C 1.8080516598 -2.5114116233 1.9402373288 C 1.2002869892 -1.9797555883 2.8407549972 18 # ORCA AIMD Position Step 1393, t=1393.00 fs, E_Pot=-685.24277704 Hartree, Unit is Angstrom C 0.3615634071 -1.1124971544 3.4221084333 C -0.4591506859 -0.2541748634 3.6164437882 C -1.2596326748 0.8360429932 3.4314001959 C -1.7153817082 1.7464432707 2.7627358752 C -1.9919250393 2.4355038636 1.6216105715 C -1.9925444675 2.7676189970 0.4456514144 C -1.9747913539 2.6900865277 -0.9135265165 C -1.8098019049 2.3962199413 -2.0515523568 C -1.2546785063 1.7429404085 -3.1107013836 C -0.5591259597 0.9491418784 -3.7323693268 C 0.2009095840 -0.1845032083 -3.8885399775 C 0.9161921071 -1.0928399283 -3.5481956316 C 1.5245264421 -2.0590569861 -2.7850831562 C 1.8140656876 -2.7573674000 -1.8346597404 C 2.0197500616 -3.0331315206 -0.5131791902 C 2.0204956654 -3.0174382961 0.6990737454 C 1.8063513375 -2.5167596261 1.9415103356 C 1.2047305657 -1.9780274496 2.8385903099 18 # ORCA AIMD Position Step 1394, t=1394.00 fs, E_Pot=-685.24208388 Hartree, Unit is Angstrom C 0.3614886529 -1.1147143683 3.4237536718 C -0.4626880945 -0.2666839417 3.6094945360 C -1.2642990006 0.8308197703 3.4250492326 C -1.7209603384 1.7516118440 2.7681230756 C -1.9867334657 2.4359044522 1.6254863579 C -1.9916720754 2.7697244228 0.4493874772 C -1.9715626750 2.6949900179 -0.9162362033 C -1.8020943509 2.4000846226 -2.0549960189 C -1.2582626890 1.7526009720 -3.1094680972 C -0.5555950626 0.9535440682 -3.7246385881 C 0.2009507334 -0.1834797063 -3.8893639406 C 0.9171411201 -1.0886261713 -3.5453002707 C 1.5173223567 -2.0514448899 -2.7893931935 C 1.8163612270 -2.7639037765 -1.8336683913 C 2.0211336264 -3.0451297520 -0.5188462634 C 2.0166341488 -3.0195002257 0.6996624418 C 1.8046099368 -2.5228630855 1.9422919490 C 1.2091865722 -1.9761573085 2.8366547007 18 # ORCA AIMD Position Step 1395, t=1395.00 fs, E_Pot=-685.24103699 Hartree, Unit is Angstrom C 0.3620813636 -1.1176723948 3.4254724674 C -0.4674521391 -0.2775780104 3.6029987230 C -1.2686017698 0.8253902475 3.4183970586 C -1.7264392702 1.7564809512 2.7734684083 C -1.9814790018 2.4365573088 1.6289353497 C -1.9911645015 2.7714600244 0.4532001771 C -1.9687325756 2.7006960379 -0.9162649906 C -1.7938834843 2.4034818681 -2.0603848431 C -1.2610734533 1.7613834893 -3.1089975197 C -0.5526114166 0.9579462074 -3.7164829140 C 0.2003621344 -0.1809422402 -3.8902099747 C 0.9186815648 -1.0855954403 -3.5420896522 C 1.5100823271 -2.0442697694 -2.7931937743 C 1.8185939000 -2.7696015781 -1.8331102878 C 2.0224956895 -3.0572584553 -0.5245182910 C 2.0130834553 -3.0213092783 0.6998790108 C 1.8028849475 -2.5297397869 1.9424862260 C 1.2135481869 -1.9740732595 2.8350845442 18 # ORCA AIMD Position Step 1396, t=1396.00 fs, E_Pot=-685.24011935 Hartree, Unit is Angstrom C 0.3635726332 -1.1216092682 3.4271770590 C -0.4737425764 -0.2864960989 3.5969745238 C -1.2725109945 0.8197090966 3.4114393905 C -1.7317229644 1.7608758514 2.7788682316 C -1.9762137859 2.4375196087 1.6319183996 C -1.9909930623 2.7728353669 0.4568884872 C -1.9662296523 2.7070756792 -0.9139572241 C -1.7854260443 2.4067571308 -2.0668650502 C -1.2628629515 1.7690265327 -3.1096208070 C -0.5501794402 0.9623270000 -3.7079298142 C 0.1991290351 -0.1768386922 -3.8910285567 C 0.9206235421 -1.0834919490 -3.5387299310 C 1.5031827883 -2.0382376031 -2.7956835553 C 1.8205184541 -2.7739731111 -1.8337212533 C 2.0238338645 -3.0694766576 -0.5296978275 C 2.0098645149 -3.0229399674 0.6993037015 C 1.8011933400 -2.5373714421 1.9420643795 C 1.2177620083 -1.9717534255 2.8339449768 18 # ORCA AIMD Position Step 1397, t=1397.00 fs, E_Pot=-685.23961740 Hartree, Unit is Angstrom C 0.3659430972 -1.1265015708 3.4288520169 C -0.4815903377 -0.2933711662 3.5914019699 C -1.2760277276 0.8137725852 3.4041751694 C -1.7367384947 1.7646681259 2.7843666922 C -1.9709803573 2.4388097014 1.6344829486 C -1.9911303943 2.7738781318 0.4602715323 C -1.9639345552 2.7139254733 -0.9099831888 C -1.7770163998 2.4103155702 -2.0733462177 C -1.2634972271 1.7753980438 -3.1115606311 C -0.5482182052 0.9665741965 -3.6990899919 C 0.1973712083 -0.1713011140 -3.8917186056 C 0.9226700185 -1.0819114192 -3.5354398877 C 1.4969243237 -2.0338901070 -2.7962910965 C 1.8219676170 -2.7767022074 -1.8359459801 C 2.0251358245 -3.0817304398 -0.5340578964 C 2.0069932234 -3.0244639269 0.6976228499 C 1.7995087580 -2.5456932828 1.9410743118 C 1.2218488462 -1.9692538583 2.8332020710 18 # ORCA AIMD Position Step 1398, t=1398.00 fs, E_Pot=-685.23954581 Hartree, Unit is Angstrom C 0.3689153309 -1.1320684883 3.4305502255 C -0.4907463258 -0.2984289849 3.5862275601 C -1.2791818966 0.8076185755 3.3966120542 C -1.7414340001 1.7677766482 2.7899552553 C -1.9658156073 2.4404140580 1.6367394880 C -1.9915498897 2.7746298931 0.4631974071 C -1.9617069307 2.7210115007 -0.9051577139 C -1.7689413699 2.4145487940 -2.0787163688 C -1.2629783138 1.7805180748 -3.1148941470 C -0.5465692222 0.9704955158 -3.6901502307 C 0.1953170691 -0.1646149389 -3.8921438744 C 0.9244698236 -1.0803739887 -3.5324542248 C 1.4915027502 -2.0315559761 -2.7947188531 C 1.8228645767 -2.7776678849 -1.8399003668 C 2.0263772364 -3.0939486106 -0.5374825066 C 2.0044797004 -3.0259411409 0.6946632515 C 1.7977673387 -2.5545960684 1.9396286568 C 1.2258979489 -1.9667074828 2.8327249882 18 # ORCA AIMD Position Step 1399, t=1399.00 fs, E_Pot=-685.23972311 Hartree, Unit is Angstrom C 0.3720136192 -1.1378362665 3.4323692326 C -0.5007319936 -0.3021305961 3.5813774057 C -1.2820303144 0.8013197640 3.3887716348 C -1.7457827744 1.7701782426 2.7955628015 C -1.9607483321 2.4422929318 1.6388363489 C -1.9922250902 2.7751331654 0.4655736283 C -1.9594105931 2.7281105424 -0.9002860111 C -1.7614315405 2.4197596154 -2.0820449938 C -1.2614539066 1.7845769976 -3.1195176736 C -0.5450182546 0.9738467434 -3.6813586055 C 0.1932755189 -0.1571835574 -3.8921522977 C 0.9256753849 -1.0784118439 -3.5299747069 C 1.4869810213 -2.0313004989 -2.7909793251 C 1.8232295155 -2.7769576915 -1.8453646712 C 2.0275248369 -3.1060458640 -0.5400681841 C 2.0023265827 -3.0274162151 0.6903933176 C 1.7958819714 -2.5639370132 1.9378850143 C 1.2300408682 -1.9643006875 2.8323158820 18 # ORCA AIMD Position Step 1400, t=1400.00 fs, E_Pot=-685.23988548 Hartree, Unit is Angstrom C 0.3746698229 -1.1432491156 3.4344223293 C -0.5109369343 -0.3050738191 3.5767765191 C -1.2846535540 0.7949811471 3.3806843459 C -1.7497738113 1.7718876591 2.8010815633 C -1.9558053583 2.4443996621 1.6409076982 C -1.9931292539 2.7754272845 0.4673835928 C -1.9569347682 2.7350408103 -0.8960399414 C -1.7546258017 2.4261195142 -2.0827181973 C -1.2591948344 1.7879111534 -3.1251562584 C -0.5433382052 0.9763835560 -3.6729845079 C 0.1915916085 -0.1494735437 -3.8916029562 C 0.9260018859 -1.0756513801 -3.5281330890 C 1.4832833287 -2.0329178635 -2.7853862182 C 1.8231716064 -2.7748516580 -1.8518342885 C 2.0285414364 -3.1179298510 -0.5420836354 C 2.0005286169 -3.0289180745 0.6849118101 C 1.7937569702 -2.5735542348 1.9360192975 C 1.2344232700 -1.9622439472 2.8317437421 18 # ORCA AIMD Position Step 1401, t=1401.00 fs, E_Pot=-685.23981323 Hartree, Unit is Angstrom C 0.3763424184 -1.1477861590 3.4368030365 C -0.5207287436 -0.3078852874 3.5723649795 C -1.2871517107 0.7887313691 3.3723852454 C -1.7534071010 1.7729453437 2.8063886142 C -1.9510133173 2.4466959315 1.6430370446 C -1.9942345805 2.7755400387 0.4686949093 C -1.9542053164 2.7416803823 -0.8928838693 C -1.7485573515 2.4336514343 -2.0804984301 C -1.2565485427 1.7909540496 -3.1314035731 C -0.5413348883 0.9779159938 -3.6652767996 C 0.1906035971 -0.1419598009 -3.8903877690 C 0.9252673025 -1.0718693665 -3.5269686754 C 1.4802005045 -2.0359418085 -2.7785295170 C 1.8228788366 -2.7718012368 -1.8585847790 C 2.0293933656 -3.1295119906 -0.5439050013 C 1.9990723404 -3.0304619940 0.6784224738 C 1.7913037540 -2.5832863509 1.9341966531 C 1.2391679834 -1.9607327415 2.8307866104 18 # ORCA AIMD Position Step 1402, t=1402.00 fs, E_Pot=-685.23943295 Hartree, Unit is Angstrom C 0.3766136032 -1.1510533460 3.4395565409 C -0.5295432805 -0.3111303150 3.5681039139 C -1.2896335617 0.7827051168 3.3639137214 C -1.7566881702 1.7734024306 2.8113673828 C -1.9464019855 2.4491647177 1.6452312102 C -1.9955118107 2.7754855501 0.4696488581 C -1.9511913078 2.7479757957 -0.8910304352 C -1.7431601784 2.4422423170 -2.0755199789 C -1.2538719486 1.7941589696 -3.1377925598 C -0.5388904555 0.9783561064 -3.6584217384 C 0.1905998502 -0.1350657929 -3.8884480318 C 0.9234127792 -1.0670183395 -3.5264244868 C 1.4774185351 -2.0397021706 -2.7712121098 C 1.8225969809 -2.7683830488 -1.8647642659 C 2.0300567094 -3.1407178759 -0.5459438972 C 1.9979384124 -3.0320532993 0.6712017153 C 1.7884518421 -2.5929873555 1.9325474049 C 1.2443403381 -1.9599109798 2.8292737509 18 # ORCA AIMD Position Step 1403, t=1403.00 fs, E_Pot=-685.23887121 Hartree, Unit is Angstrom C 0.3752603747 -1.1528478485 3.4426600118 C -0.5369599902 -0.3152338859 3.5639769776 C -1.2921964970 0.7770174402 3.3553159366 C -1.7596270987 1.7733137463 2.8159077904 C -1.9420048463 2.4518078734 1.6474402078 C -1.9969303763 2.7752674368 0.4704269430 C -1.9479062580 2.7539442346 -0.8904238128 C -1.7382871123 2.4516646066 -2.0682505250 C -1.2514758722 1.7979364713 -3.1438564662 C -0.5359923809 0.9777474338 -3.6525234037 C 0.1917866655 -0.1291140280 -3.8857835877 C 0.9205107526 -1.0612378595 -3.5263574322 C 1.4745643303 -2.0434177127 -2.7643392049 C 1.8225981981 -2.7652281379 -1.8694990423 C 2.0305177449 -3.1514866577 -0.5485935072 C 1.9971028772 -3.0336904537 0.6635669107 C 1.7851634498 -2.6025468857 1.9311341431 C 1.2499175750 -1.9598374361 2.8271265091 18 # ORCA AIMD Position Step 1404, t=1404.00 fs, E_Pot=-685.23833485 Hartree, Unit is Angstrom C 0.3722922641 -1.1531850217 3.4460167730 C -0.5427470211 -0.3204350611 3.5599880705 C -1.2949153644 0.7717406064 3.3466490347 C -1.7622379365 1.7727439245 2.8199079037 C -1.9378565497 2.4546393176 1.6495657426 C -1.9984579378 2.7748812260 0.4712250694 C -1.9444115150 2.7596703967 -0.8907307098 C -1.7337303580 2.4616090071 -2.0594393096 C -1.2495582001 1.8025692568 -3.1492039684 C -0.5327607605 0.9762933957 -3.6475793256 C 0.1942489100 -0.1242730753 -3.8824620973 C 0.9167685279 -1.0548517832 -3.5265503986 C 1.4712738409 -2.0463331057 -2.7587636117 C 1.8231270643 -2.7629061403 -1.8720577422 C 2.0307765202 -3.1617768660 -0.5521613357 C 1.9965383401 -3.0353705137 0.6558431761 C 1.7814355366 -2.6118933682 1.9299462121 C 1.2557810394 -1.9604758868 2.8243697711 18 # ORCA AIMD Position Step 1405, t=1405.00 fs, E_Pot=-685.23791485 Hartree, Unit is Angstrom C 0.3679567886 -1.1523009821 3.4494612656 C -0.5468862224 -0.3267528051 3.5561556769 C -1.2978243204 0.7668782879 3.3379884224 C -1.7645407750 1.7717689781 2.8232663756 C -1.9339927403 2.4576748940 1.6515056416 C -2.0000611602 2.7743246473 0.4722108797 C -1.9408067855 2.7652887244 -0.8913966638 C -1.7292499590 2.4717215152 -2.0500224681 C -1.2481861600 1.8081876232 -3.1535489498 C -0.5294314890 0.9743322403 -3.6434933678 C 0.1979390055 -0.1205364430 -3.8786094744 C 0.9125011713 -1.0483291480 -3.5267416964 C 1.4672689557 -2.0478652408 -2.7551225234 C 1.8243444524 -2.7618106569 -1.8719965970 C 2.0308455188 -3.1715619885 -0.5568209091 C 1.9962167453 -3.0370943924 0.6483246814 C 1.7773011966 -2.6209979777 1.9288939762 C 1.2617187447 -1.9616954272 2.8211350170 18 # ORCA AIMD Position Step 1406, t=1406.00 fs, E_Pot=-685.23740481 Hartree, Unit is Angstrom C 0.3627094137 -1.1506222936 3.4527795147 C -0.5495817740 -0.3339780067 3.5525094784 C -1.3009079577 0.7623592653 3.3294268421 C -1.7665575143 1.7704713073 2.8258866761 C -1.9304512529 2.4609260961 1.6531749688 C -2.0017065037 2.7736043677 0.4734988407 C -1.9372225992 2.7709666728 -0.8917130704 C -1.7246007517 2.4816436135 -2.0410144736 C -1.2472961785 1.8147586985 -3.1567337300 C -0.5263223948 0.9722998216 -3.6400965260 C 0.2026639595 -0.1177048092 -3.8744078886 C 0.9081147595 -1.0422495117 -3.5266474068 C 1.4624298533 -2.0477491508 -2.7536751370 C 1.8262660183 -2.7620357493 -1.8693096636 C 2.0307509963 -3.1808357002 -0.5625722021 C 1.9961098052 -3.0388696152 0.6412417071 C 1.7728213248 -2.6298684873 1.9278271406 C 1.2674640631 -1.9633012221 2.8176295176 18 # ORCA AIMD Position Step 1407, t=1407.00 fs, E_Pot=-685.23645808 Hartree, Unit is Angstrom C 0.3571794855 -1.1487298278 3.4557306973 C -0.5512379999 -0.3417032103 3.5490808390 C -1.3041062553 0.7580404665 3.3210720238 C -1.7683178587 1.7689507189 2.8276669755 C -1.9272633696 2.4643862743 1.6545443748 C -2.0033643509 2.7727418176 0.4751361604 C -1.9337916259 2.7768687442 -0.8909649439 C -1.7195629493 2.4910541146 -2.0333674137 C -1.2467211141 1.8221247934 -3.1587021173 C -0.5237858710 0.9706645932 -3.6371833726 C 0.2081151614 -0.1154084779 -3.8700703423 C 0.9040556682 -1.0372438060 -3.5259898540 C 1.4568223954 -2.0460749540 -2.7542596955 C 1.8287430779 -2.7633504859 -1.8644577380 C 2.0305298114 -3.1896096039 -0.5692346368 C 1.9961907151 -3.0407165575 0.6347402642 C 1.7680748189 -2.6385376812 1.9265578460 C 1.2727189328 -1.9650601807 2.8141072600 18 # ORCA AIMD Position Step 1408, t=1408.00 fs, E_Pot=-685.23497075 Hartree, Unit is Angstrom C 0.3520826752 -1.1472796911 3.4580805850 C -0.5523920175 -0.3493920190 3.5458968832 C -1.3073355617 0.7537355862 3.3130312366 C -1.7698515959 1.7673057113 2.8285093795 C -1.9244553631 2.4680312416 1.6556556732 C -2.0050082479 2.7717753955 0.4771177256 C -1.9306220108 2.7831245092 -0.8886034734 C -1.7139708350 2.4997215616 -2.0278048564 C -1.2462414726 1.8300550352 -3.1594847398 C -0.5221451656 0.9698625341 -3.6345438492 C 0.2139226391 -0.1131874201 -3.8658098526 C 0.9007458253 -1.0338918901 -3.5245340570 C 1.4506735351 -2.0432436010 -2.7563642320 C 1.8314942005 -2.7652587722 -1.8582775829 C 2.0302263054 -3.1979184600 -0.5764611923 C 1.9964334690 -3.0426652532 0.6288794735 C 1.7631376752 -2.6470501936 1.9248910442 C 1.2772063488 -1.9667490933 2.8108118195 18 # ORCA AIMD Position Step 1409, t=1409.00 fs, E_Pot=-685.23331181 Hartree, Unit is Angstrom C 0.3481242101 -1.1469131940 3.4596222814 C -0.5536215734 -0.3564798748 3.5429758599 C -1.3105060376 0.7492501365 3.3053989991 C -1.7711853205 1.7656254871 2.8283241173 C -1.9220449511 2.4718165465 1.6566245193 C -2.0066195026 2.7707604076 0.4793856204 C -1.9277650797 2.7897937870 -0.8843929308 C -1.7077408632 2.5075391793 -2.0246781240 C -1.2456277027 1.8383032420 -3.1591618621 C -0.5216480639 0.9702337525 -3.6319981330 C 0.2197216273 -0.1105678173 -3.8618053908 C 0.8985146905 -1.0326390218 -3.5221163678 C 1.4443150591 -2.0398517117 -2.7592639866 C 1.8341609878 -2.7671166787 -1.8518186134 C 2.0298897876 -3.2058182515 -0.5837963929 C 1.9968137067 -3.0447566822 0.6236471802 C 1.7580675221 -2.6554394270 1.9226653659 C 1.2807002573 -1.9681910496 2.8079365347 18 # ORCA AIMD Position Step 1410, t=1410.00 fs, E_Pot=-685.23212332 Hartree, Unit is Angstrom C 0.3458783009 -1.1481495892 3.4601975393 C -0.5554193617 -0.3624912481 3.5403228247 C -1.3135429911 0.7444232768 3.2982470394 C -1.7723350660 1.7639717603 2.8270397693 C -1.9200433845 2.4756812489 1.6576284484 C -2.0081860058 2.7697659995 0.4818481619 C -1.9252017974 2.7968505435 -0.8784883373 C -1.7008857230 2.5145354609 -2.0239045160 C -1.2446791019 1.8466514035 -3.1578370423 C -0.5224338035 0.9719847993 -3.6294193446 C 0.2252276383 -0.1071725862 -3.8581678189 C 0.8975285929 -1.0336954975 -3.5186782844 C 1.4381178181 -2.0365615800 -2.7621838423 C 1.8363801462 -2.7682739724 -1.8461424479 C 2.0295690076 -3.2133737423 -0.5907472637 C 1.9973077404 -3.0470370138 0.6189920463 C 1.7528921425 -2.6637061926 1.9197802485 C 1.2830495604 -1.9692880119 2.8055874429 18 # ORCA AIMD Position Step 1411, t=1411.00 fs, E_Pot=-685.23186159 Hartree, Unit is Angstrom C 0.3456761676 -1.1512856628 3.4597100107 C -0.5580724038 -0.3671452480 3.5379278248 C -1.3164021014 0.7391655729 3.2916225353 C -1.7732986741 1.7623639143 2.8246152128 C -1.9184592894 2.4795521102 1.6588820492 C -2.0097002482 2.7688709355 0.4843956771 C -1.9228475222 2.8041842549 -0.8714140625 C -1.6935149967 2.5208541050 -2.0250031315 C -1.2432500662 1.8549338416 -3.1556172064 C -0.5245165757 0.9751685315 -3.6267475501 C 0.2302874247 -0.1028080817 -3.8549190999 C 0.8977467414 -1.0369684750 -3.5142904144 C 1.4324384825 -2.0339986554 -2.7644254687 C 1.8378426938 -2.7681892028 -1.8421504126 C 2.0293069072 -3.2206398973 -0.5968646735 C 1.9978910739 -3.0495485937 0.6148600291 C 1.7476084171 -2.6717984629 1.9162171858 C 1.2841897254 -1.9700391278 2.8037636248 18 # ORCA AIMD Position Step 1412, t=1412.00 fs, E_Pot=-685.23246883 Hartree, Unit is Angstrom C 0.3475251550 -1.1563257691 3.4581372333 C -0.5615790626 -0.3704266280 3.5357668357 C -1.3190778605 0.7334863851 3.2855461900 C -1.7740516214 1.7607691178 2.8210546759 C -1.9173010898 2.4833499223 1.6605998428 C -2.0111562062 2.7681570384 0.4869176689 C -1.9205727033 2.8116207986 -0.8639539482 C -1.6858188127 2.5267157622 -2.0272093468 C -1.2412645682 1.8630472139 -3.1526038232 C -0.5277817493 0.9796788145 -3.6239932313 C 0.2348933387 -0.0975077042 -3.8519886523 C 0.8989152647 -1.0420442171 -3.5091560803 C 1.4275798438 -2.0326750290 -2.7654583236 C 1.8383374790 -2.7665136400 -1.8404472538 C 2.0291350515 -3.2276419916 -0.6018204719 C 1.9985368169 -3.0523217699 0.6112180353 C 1.7421891518 -2.6796046454 1.9120482081 C 1.2841475279 -1.9705444189 2.8023534729 18 # ORCA AIMD Position Step 1413, t=1413.00 fs, E_Pot=-685.23343419 Hartree, Unit is Angstrom C 0.3511010165 -1.1629770109 3.4555320383 C -0.5656448024 -0.3725880480 3.5338013149 C -1.3216011273 0.7274869204 3.2800133342 C -1.7745493620 1.7590991639 2.8164186222 C -1.9165783218 2.4870059953 1.6629516330 C -2.0125469696 2.7677005556 0.4893134353 C -1.9182318296 2.8189602521 -0.8569778033 C -1.6780337995 2.5323753719 -2.0296353930 C -1.2387168969 1.8709548141 -3.1488870529 C -0.5319978143 0.9852631290 -3.6212314144 C 0.2391608625 -0.0915076989 -3.8492252087 C 0.9006076152 -1.0482396617 -3.5035898865 C 1.4237559147 -2.0329325725 -2.7649766751 C 1.8377827198 -2.7631496362 -1.8412459182 C 2.0290676497 -3.2343609470 -0.6054710432 C 1.9992140987 -3.0553715527 0.6080664869 C 1.7365936821 -2.6869675896 1.9074201521 C 1.2830329673 -1.9709923721 2.8011500952 18 # ORCA AIMD Position Step 1414, t=1414.00 fs, E_Pot=-685.23413082 Hartree, Unit is Angstrom C 0.3558211067 -1.1707187343 3.4520133494 C -0.5697595018 -0.3740873576 3.5319813425 C -1.3240330975 0.7213380408 3.2749919559 C -1.7747337513 1.7572185248 2.8108183199 C -1.9163018237 2.4904753048 1.6660297385 C -2.0138634368 2.7675642936 0.4915094050 C -1.9156910828 2.8260198160 -0.8512689093 C -1.6703986532 2.5380829485 -2.0314348643 C -1.2356591515 1.8786854037 -3.1445393640 C -0.5368501019 0.9915646946 -3.6185848592 C 0.2432809885 -0.0851737254 -3.8464247820 C 0.9023095716 -1.0547301476 -3.4979589727 C 1.4210584977 -2.0348928593 -2.7629409358 C 1.8362376910 -2.7582684861 -1.8443355834 C 2.0291002719 -3.2407346522 -0.6078791789 C 1.9998898913 -3.0587004060 0.6054301965 C 1.7307761149 -2.6937137519 1.9025278617 C 1.2810221049 -1.9716349910 2.7998812074 18 # ORCA AIMD Position Step 1415, t=1415.00 fs, E_Pot=-685.23414503 Hartree, Unit is Angstrom C 0.3609653720 -1.1789118453 3.4477469305 C -0.5733184768 -0.3754797977 3.5302500557 C -1.3264496204 0.7152409640 3.2704293357 C -1.7745406707 1.7549551868 2.8044109134 C -1.9164850822 2.4937513416 1.6698163244 C -2.0150931195 2.7677926789 0.4934697724 C -1.9128456728 2.8326632081 -0.8473974564 C -1.6631187055 2.5440559156 -2.0319203141 C -1.2321758321 1.8863141747 -3.1396183248 C -0.5419890677 0.9981794816 -3.6161984868 C 0.2474630956 -0.0789103076 -3.8433658401 C 0.9035092589 -1.0606897037 -3.4926203072 C 1.4194382662 -2.0384303498 -2.7595953305 C 1.8338981336 -2.7522959254 -1.8491131339 C 2.0292138009 -3.2466684762 -0.6092760951 C 2.0005308693 -3.0623035770 0.6033398507 C 1.7246946780 -2.6996832432 1.8975788766 C 1.2783300825 -1.9727544678 2.7982469665 18 # ORCA AIMD Position Step 1416, t=1416.00 fs, E_Pot=-685.23345303 Hartree, Unit is Angstrom C 0.3658009017 -1.1869097013 3.4429222134 C -0.5757411439 -0.3773055347 3.5285476874 C -1.3289223635 0.7093860606 3.2662652562 C -1.7739065858 1.7521149928 2.7973870883 C -1.9171481329 2.4968747202 1.6741693925 C -2.0162191262 2.7684102262 0.4951980781 C -1.9096353074 2.8388140708 -0.8456515760 C -1.6563435609 2.5504582789 -2.0306352967 C -1.2283542009 1.8939322179 -3.1341711502 C -0.5470746715 1.0047171444 -3.6142127570 C 0.2518849515 -0.0730806453 -3.8398402401 C 0.9037741855 -1.0654129088 -3.4878659792 C 1.4186992785 -2.0431714206 -2.7554611333 C 1.8310791719 -2.7458664957 -1.8546667606 C 2.0293795769 -3.2520511016 -0.6099857876 C 2.0011059227 -3.0661751437 0.6018108075 C 1.7183207106 -2.7047541828 1.8927608197 C 1.2751812799 -1.9746272070 2.7959615092 18 # ORCA AIMD Position Step 1417, t=1417.00 fs, E_Pot=-685.23242787 Hartree, Unit is Angstrom C 0.3696857263 -1.1941491328 3.4377277191 C -0.5765638265 -0.3799964411 3.5268145366 C -1.3314989955 0.7039141404 3.2624468937 C -1.7727750123 1.7484998206 2.7899575581 C -1.9183191178 2.4999316660 1.6788297181 C -2.0172184849 2.7694241278 0.4967321217 C -1.9060521060 2.8444607929 -0.8460098408 C -1.6501544887 2.5573854422 -2.0273931908 C -1.2242586256 1.9016132304 -3.1282445709 C -0.5518134231 1.0108497774 -3.6127390610 C 0.2566532398 -0.0679451944 -3.8356795052 C 0.9028027418 -1.0683972228 -3.4838883204 C 1.4185186389 -2.0485316945 -2.7512864460 C 1.8281800556 -2.7397504320 -1.8599009759 C 2.0295668852 -3.2567722110 -0.6103408032 C 2.0015878469 -3.0703115362 0.6008308278 C 1.7116484618 -2.7088594571 1.8882108630 C 1.2717772032 -1.9774879833 2.7927925847 18 # ORCA AIMD Position Step 1418, t=1418.00 fs, E_Pot=-685.23174432 Hartree, Unit is Angstrom C 0.3721305773 -1.2002012663 3.4323319000 C -0.5754923643 -0.3838258721 3.5249969251 C -1.3341895676 0.6988982428 3.2589370984 C -1.7711011805 1.7439218382 2.7823431735 C -1.9200309976 2.5030439965 1.6834456063 C -2.0180647788 2.7708296685 0.4981312486 C -1.9021405578 2.8496510359 -0.8481531411 C -1.6445654783 2.5648609495 -2.0222760306 C -1.2199081136 1.9093790303 -3.1219019589 C -0.5559913010 1.0163529049 -3.6118416618 C 0.2617888408 -0.0636356632 -3.8307725190 C 0.9004421891 -1.0693769592 -3.4807703736 C 1.4185023068 -2.0538077241 -2.7479333504 C 1.8256240183 -2.7347454142 -1.8637025934 C 2.0297510429 -3.2607337097 -0.6106056194 C 2.0019547586 -3.0747193270 0.6003394530 C 1.7047014466 -2.7119895128 1.8840066530 C 1.2682741141 -1.9815054102 2.7885901512 18 # ORCA AIMD Position Step 1419, t=1419.00 fs, E_Pot=-685.23205396 Hartree, Unit is Angstrom C 0.3728486539 -1.2048114117 3.4268647753 C -0.5724336584 -0.3888729473 3.5230499896 C -1.3369532183 0.6943252169 3.2557275108 C -1.7688611169 1.7382329118 2.7747548244 C -1.9223164002 2.5063476455 1.6876200605 C -2.0187296316 2.7726158938 0.4994576041 C -1.8980023683 2.8544856534 -0.8514855773 C -1.6395242405 2.5728253635 -2.0156403366 C -1.2152733274 1.9171807390 -3.1152314179 C -0.5594760562 1.0211140814 -3.6115268450 C 0.2672029001 -0.0601241355 -3.8250809845 C 0.8966968326 -1.0683327030 -3.4784907266 C 1.4182651551 -2.0583187167 -2.7462098420 C 1.8237849186 -2.7315381313 -1.8651353651 C 2.0299158742 -3.2638612246 -0.6109329169 C 2.0021911190 -3.0794115770 0.6002354150 C 1.6975444134 -2.7142009954 1.8801461437 C 1.2647557913 -1.9867458839 2.7833236667 18 # ORCA AIMD Position Step 1420, t=1420.00 fs, E_Pot=-685.23353241 Hartree, Unit is Angstrom C 0.3717914381 -1.2079272852 3.4214043363 C -0.5675162703 -0.3950029985 3.5209423706 C -1.3396920430 0.6900888369 3.2528461240 C -1.7660618278 1.7313608802 2.7673659548 C -1.9251968132 2.5099610025 1.6909804692 C -2.0191868743 2.7747703601 0.5007570180 C -1.8937962627 2.8591106642 -0.8551816113 C -1.6349189771 2.5811330547 -2.0081014037 C -1.2102856842 1.9248937338 -3.1083495121 C -0.5622130546 1.0251294905 -3.6117415090 C 0.2726895697 -0.0572128892 -3.8186503006 C 0.8917262342 -1.0654851464 -3.4769369392 C 1.4175306154 -2.0615704840 -2.7466672655 C 1.8228974180 -2.7305513915 -1.8636527700 C 2.0300562732 -3.2661107669 -0.6113443995 C 2.0022864285 -3.0844023483 0.6003940643 C 1.6902935110 -2.7156212470 1.8765340692 C 1.2612151088 -1.9931455548 2.7771092238 18 # ORCA AIMD Position Step 1421, t=1421.00 fs, E_Pot=-685.23557646 Hartree, Unit is Angstrom C 0.3691690768 -1.2097217999 3.4159696948 C -0.5610997511 -0.4018679295 3.5186622495 C -1.3422572203 0.6859981557 3.2503548926 C -1.7627471866 1.7233368908 2.7602858714 C -1.9286758089 2.5139579606 1.6932382701 C -2.0194155879 2.7772826726 0.5020427789 C -1.8897233815 2.8637025305 -0.8582733410 C -1.6305928030 2.5895732115 -2.0004557481 C -1.2048510433 1.9323322559 -3.1014025160 C -0.5642089034 1.0284834831 -3.6123783351 C 0.2779303631 -0.0545317957 -3.8116116519 C 0.8858269671 -1.0612651174 -3.4759240783 C 1.4162185041 -2.0634061449 -2.7494177241 C 1.8229796539 -2.7318144271 -1.8592665034 C 2.0301795505 -3.2674817987 -0.6117429752 C 2.0022356483 -3.0897012263 0.6006821464 C 1.6831147838 -2.7164544173 1.8729807833 C 1.2575510696 -2.0004981661 2.7702169226 18 # ORCA AIMD Position Step 1422, t=1422.00 fs, E_Pot=-685.23714803 Hartree, Unit is Angstrom C 0.3654405644 -1.2105906503 3.4105155168 C -0.5537508271 -0.4089351229 3.5162213389 C -1.3444655383 0.6817901521 3.2483407636 C -1.7589994574 1.7143072352 2.7535271265 C -1.9327341358 2.5183443121 1.6942568073 C -2.0194065836 2.7801526698 0.5032863304 C -1.8859929336 2.8684462281 -0.8598019894 C -1.6263673951 2.5979134170 -1.9935482543 C -1.1988647763 1.9392864692 -3.0945453082 C -0.5655161183 1.0313264659 -3.6132940016 C 0.2825342970 -0.0515767445 -3.8041593526 C 0.8793911713 -1.0562596545 -3.4752190360 C 1.4144608021 -2.0640351691 -2.7540987455 C 1.8238226922 -2.7349517138 -1.8525665581 C 2.0303049110 -3.2680223520 -0.6119416804 C 2.0020389793 -3.0953148874 0.6009871954 C 1.6762060380 -2.7169677759 1.8692141721 C 1.2535779075 -2.0084809834 2.7630407576 18 # ORCA AIMD Position Step 1423, t=1423.00 fs, E_Pot=-685.23760190 Hartree, Unit is Angstrom C 0.3612533667 -1.2111062611 3.4049421147 C -0.5461815833 -0.4155487334 3.5136559808 C -1.3461236385 0.6771639134 3.2469017461 C -1.7549311469 1.7045189567 2.7469960122 C -1.9373316027 2.5230480368 1.6940821203 C -2.0191640141 2.7833951108 0.5044202963 C -1.8827792244 2.8735017553 -0.8590064340 C -1.6220813298 2.6059554606 -1.9880905481 C -1.1922283327 1.9455609730 -3.0879212052 C -0.5662112860 1.0338429009 -3.6143332720 C 0.2860960371 -0.0477840840 -3.7965156310 C 0.8728469437 -1.0511245246 -3.4745721269 C 1.4125464177 -2.0639440038 -2.7599936494 C 1.8250524952 -2.7392927525 -1.8445704863 C 2.0304617354 -3.2678248486 -0.6117119454 C 2.0017007143 -3.1012484752 0.6012409722 C 1.6697702993 -2.7174601848 1.8649188091 C 1.2490583988 -2.0167111156 2.7560354432 18 # ORCA AIMD Position Step 1424, t=1424.00 fs, E_Pot=-685.23721265 Hartree, Unit is Angstrom C 0.3573382380 -1.2119278594 3.3991229136 C -0.5391541279 -0.4210194350 3.5110226896 C -1.3470561130 0.6718307681 3.2461293411 C -1.7506720964 1.6942851414 2.7405121831 C -1.9424101581 2.5279217086 1.6929355163 C -2.0187049641 2.7870405622 0.5053523942 C -1.8801804759 2.8789686661 -0.8554964163 C -1.6176314833 2.6135826066 -1.9844913380 C -1.1848658997 1.9510054558 -3.0816476265 C -0.5663753792 1.0362202135 -3.6153522135 C 0.2882656658 -0.0426410775 -3.7888912276 C 0.8665899181 -1.0464773931 -3.4737534949 C 1.4108270900 -2.0637371004 -2.7662350364 C 1.8262303887 -2.7440471827 -1.8364808614 C 2.0306861030 -3.2670130984 -0.6108432392 C 2.0012280790 -3.1075042895 0.6014338356 C 1.6639865015 -2.7182152044 1.8597995373 C 1.2437546443 -2.0248178970 2.7496352160 18 # ORCA AIMD Position Step 1425, t=1425.00 fs, E_Pot=-685.23691519 Hartree, Unit is Angstrom C 0.3543678460 -1.2136757601 3.3929425348 C -0.5333547355 -0.4247407435 3.5083892888 C -1.3471334939 0.6655756273 3.2460867203 C -1.7463522223 1.6839338381 2.7338524252 C -1.9478981082 2.5327589742 1.6911729804 C -2.0180581945 2.7911300495 0.5059886625 C -1.8781958634 2.8848643042 -0.8493530756 C -1.6130017358 2.6207795833 -1.9827594647 C -1.1767418987 1.9555360958 -3.0758063009 C -0.5660795575 1.0386260571 -3.6162342264 C 0.2888213050 -0.0358097585 -3.7814512695 C 0.8609179557 -1.0427879047 -3.4725883259 C 1.4096302897 -2.0639877861 -2.7719957476 C 1.8269459263 -2.7484683024 -1.8294459182 C 2.0310154486 -3.2657227420 -0.6092043024 C 2.0006318667 -3.1140784103 0.6016142831 C 1.6589818936 -2.7194509520 1.8536573325 C 1.2374861260 -2.0325148131 2.7441707580 18 # ORCA AIMD Position Step 1426, t=1426.00 fs, E_Pot=-685.23751388 Hartree, Unit is Angstrom C 0.3528094771 -1.2167928766 3.3863344120 C -0.5292564935 -0.4263163752 3.5058232655 C -1.3462983180 0.6583174785 3.2467853348 C -1.7420870411 1.6737612768 2.7267981891 C -1.9537110181 2.5373126040 1.6892304071 C -2.0172632976 2.7957047249 0.5062706666 C -1.8767262655 2.8911224993 -0.8411253122 C -1.6082650475 2.6276210983 -1.9825241635 C -1.1678774676 1.9591494523 -3.0704294478 C -0.5653804406 1.0411940658 -3.6169027134 C 0.2877221205 -0.0272296640 -3.7742908877 C 0.8559909836 -1.0403027507 -3.4709793408 C 1.4091981837 -2.0651261269 -2.7766227271 C 1.8268796300 -2.7519689090 -1.8243838747 C 2.0314820833 -3.2640773325 -0.6067972909 C 1.9999276994 -3.1209602311 0.6018828571 C 1.6548098639 -2.7212735959 1.8464574625 C 1.2301787139 -2.0396566164 2.7398029984 18 # ORCA AIMD Position Step 1427, t=1427.00 fs, E_Pot=-685.23901169 Hartree, Unit is Angstrom C 0.3528006519 -1.2214258762 3.3793138437 C -0.5270006443 -0.4256724056 3.5033780635 C -1.3445892373 0.6501572300 3.2481657373 C -1.7379645134 1.6639864062 2.7191853818 C -1.9597559115 2.5413202886 1.6875606724 C -2.0163668098 2.8007956504 0.5061993467 C -1.8755984817 2.8976150705 -0.8317200680 C -1.6035586665 2.6342348683 -1.9831460743 C -1.1583672714 1.9619381736 -3.0654883253 C -0.5643185212 1.0440139300 -3.6173277179 C 0.2851363929 -0.0171786577 -3.7674296573 C 0.8518144004 -1.0390036893 -3.4689146840 C 1.4096529446 -2.0673780298 -2.7797136549 C 1.8258426044 -2.7541903150 -1.8218588629 C 2.0321063788 -3.2621712202 -0.6037958353 C 1.9991375484 -3.1281292292 0.6023686539 C 1.6514370209 -2.7236565937 1.8383721604 C 1.2218981283 -2.0462674174 2.7364854858 18 # ORCA AIMD Position Step 1428, t=1428.00 fs, E_Pot=-685.24058788 Hartree, Unit is Angstrom C 0.3541059907 -1.2273773728 3.3719945455 C -0.5263537110 -0.4231043308 3.5010842081 C -1.3421489935 0.6413890529 3.2500886265 C -1.7340365428 1.6547231144 2.7109295480 C -1.9659371792 2.5445345022 1.6865643754 C -2.0154198470 2.8064137583 0.5058626093 C -1.8746033580 2.9041897092 -0.8222178087 C -1.5990413953 2.6407564570 -1.9838926459 C -1.1483772598 1.9640928192 -3.0608830009 C -0.5629254057 1.0471376855 -3.6175230967 C 0.2814231792 -0.0062450842 -3.7608227418 C 0.8482611822 -1.0386406673 -3.4664523444 C 1.4109853960 -2.0707434125 -2.7811440590 C 1.8237886814 -2.7550258123 -1.8220295825 C 2.0328916577 -3.2600572303 -0.6005425253 C 1.9982901849 -3.1355610496 0.6031968380 C 1.6487479355 -2.7264529496 1.8297682336 C 1.2128487470 -2.0525334998 2.7339734613 18 # ORCA AIMD Position Step 1429, t=1429.00 fs, E_Pot=-685.24120175 Hartree, Unit is Angstrom C 0.3561828239 -1.2341619287 3.3645702370 C -0.5267644796 -0.4192240144 3.4989477030 C -1.3392141509 0.6324716888 3.2523467530 C -1.7303178521 1.6459747293 2.7020283714 C -1.9721669294 2.5467496685 1.6865332286 C -2.0144735893 2.8125473718 0.5054423094 C -1.8735359071 2.9107095891 -0.8136718902 C -1.5948470844 2.6472907012 -1.9841076302 C -1.1381296459 1.9658943810 -3.0564388872 C -0.5612302168 1.0505900649 -3.6175394159 C 0.2770770523 0.0047645353 -3.7543799579 C 0.8451178475 -1.0388112564 -3.4636896415 C 1.4130562294 -2.0749984493 -2.7810716697 C 1.8208106058 -2.7546153852 -1.8246530412 C 2.0338247506 -3.2577432157 -0.5974983156 C 1.9974211684 -3.1432374035 0.6044508094 C 1.6465660067 -2.7294383891 1.8211447071 C 1.2033347376 -2.0587613010 2.7318803697 18 # ORCA AIMD Position Step 1430, t=1430.00 fs, E_Pot=-685.24035913 Hartree, Unit is Angstrom C 0.3583280822 -1.2411344478 3.3572793472 C -0.5275022794 -0.4148301427 3.4969609289 C -1.3360856850 0.6239638901 3.2546907653 C -1.7267947760 1.6376555748 2.6925479448 C -1.9783727125 2.5478194421 1.6876119103 C -2.0135729678 2.8191655357 0.5051943193 C -1.8722271575 2.9170780466 -0.8069438266 C -1.5910561118 2.6538930668 -1.9833205499 C -1.1278730101 1.9676807688 -3.0519259924 C -0.5592645614 1.0543875791 -3.6174497188 C 0.2726448197 0.0149691833 -3.7479952054 C 0.8421475177 -1.0390752617 -3.4607268518 C 1.4156111662 -2.0797265405 -2.7799067552 C 1.8171189916 -2.7533073150 -1.8291505487 C 2.0348796764 -3.2551996507 -0.5951540299 C 1.9965713155 -3.1511559550 0.6061360776 C 1.6446881402 -2.7323656924 1.8130468165 C 1.1937008198 -2.0653135908 2.7297589268 18 # ORCA AIMD Position Step 1431, t=1431.00 fs, E_Pot=-685.23844016 Hartree, Unit is Angstrom C 0.3598382919 -1.2476392883 3.3503632626 C -0.5278167147 -0.4107496016 3.4951149741 C -1.3330886576 0.6164478928 3.2568584749 C -1.7234349567 1.6296221906 2.6826078502 C -1.9844994885 2.5476662377 1.6897837653 C -2.0127556876 2.8262242892 0.5054085327 C -1.8705632765 2.9232482834 -0.8025960973 C -1.5876852733 2.6605676772 -1.9812928622 C -1.1178510983 1.9698027783 -3.0470912434 C -0.5570623093 1.0585482963 -3.6173337919 C 0.2686443047 0.0235367418 -3.7415681573 C 0.8391409677 -1.0390409667 -3.4576440607 C 1.4183146460 -2.0843701185 -2.7782506271 C 1.8130068388 -2.7515951331 -1.8347167885 C 2.0360215575 -3.2523751687 -0.5939350154 C 1.9957873860 -3.1593349940 0.6081507893 C 1.6429224316 -2.7350217356 1.8059745762 C 1.1842693716 -2.0725349167 2.7271973958 18 # ORCA AIMD Position Step 1432, t=1432.00 fs, E_Pot=-685.23650920 Hartree, Unit is Angstrom C 0.3601388659 -1.2531355669 3.3440259881 C -0.5270630764 -0.4077046841 3.4934041095 C -1.3305287790 0.6104494476 3.2586110497 C -1.7202010678 1.6217082879 2.6723593318 C -1.9905112129 2.5462865752 1.6928793520 C -2.0120486671 2.8336679604 0.5063718208 C -1.8684947894 2.9292248355 -0.8008486867 C -1.5846885400 2.6672687179 -1.9780232306 C -1.1082722382 1.9725777218 -3.0416974543 C -0.5546648655 1.0631077203 -3.6172547105 C 0.2655000414 0.0297869339 -3.7350245721 C 0.8359517740 -1.0384286707 -3.4544874498 C 1.4207942026 -2.0883038440 -2.7768126549 C 1.8088071254 -2.7500386835 -1.8404528189 C 2.0372111266 -3.2492158827 -0.5941116409 C 1.9951197157 -3.1678090015 0.6102728052 C 1.6411168283 -2.7372662467 1.8003154702 C 1.1752854043 -2.0806834900 2.7238939328 18 # ORCA AIMD Position Step 1433, t=1433.00 fs, E_Pot=-685.23574198 Hartree, Unit is Angstrom C 0.3588659258 -1.2572737885 3.3384058365 C -0.5247986275 -0.4062135720 3.4918326988 C -1.3286429539 0.6063707449 3.2597576708 C -1.7170637473 1.6137534537 2.6619791533 C -1.9963872903 2.5437503149 1.6965947944 C -2.0114668787 2.8414321219 0.5083210224 C -1.8660403942 2.9350539677 -0.8015675289 C -1.5819728080 2.6739140897 -1.9737177514 C -1.0992864273 1.9762375257 -3.0355701055 C -0.5521132758 1.0681141480 -3.6172443376 C 0.2634953103 0.0332713330 -3.7283267584 C 0.8325147859 -1.0371026834 -3.4512693567 C 1.4226916615 -2.0909324830 -2.7762882804 C 1.8048394615 -2.7491696753 -1.8455214870 C 2.0384121608 -3.2456795121 -0.5957470335 C 1.9946172170 -3.1766178501 0.6121742453 C 1.6391866945 -2.7390546139 1.7962940879 C 1.1668795497 -2.0898831013 2.7197101055 18 # ORCA AIMD Position Step 1434, t=1434.00 fs, E_Pot=-685.23670789 Hartree, Unit is Angstrom C 0.3559079659 -1.2599404051 3.3335603382 C -0.5208431910 -0.4065191726 3.4904118283 C -1.3275615919 0.6044321027 3.2601785943 C -1.7140107415 1.6056325906 2.6516653941 C -2.0021150052 2.5401996995 1.7005239109 C -2.0110150315 2.8494392804 0.5114078226 C -1.8632856388 2.9408133808 -0.8042881167 C -1.5794140545 2.6803931120 -1.9687534705 C -1.0909738687 1.9808910016 -3.0286362235 C -0.5494424141 1.0736151834 -3.6172923243 C 0.2627350690 0.0338263401 -3.7214845429 C 0.8288560296 -1.0350857090 -3.4479755124 C 1.4237287371 -2.0918004740 -2.7772133692 C 1.8013534998 -2.7493853454 -1.8493090083 C 2.0395929189 -3.2417540610 -0.5986876598 C 1.9943247553 -3.1857859541 0.6134641680 C 1.6371295594 -2.7404494891 1.7939425039 C 1.1590553279 -2.1000853602 2.7147040091 18 # ORCA AIMD Position Step 1435, t=1435.00 fs, E_Pot=-685.23895074 Hartree, Unit is Angstrom C 0.3514248341 -1.2612787015 3.3294610932 C -0.5153186598 -0.4085453989 3.4891607586 C -1.3272800056 0.6046250567 3.2598429313 C -1.7110551519 1.5972843875 2.6416207794 C -2.0076847036 2.5358383325 1.7042063074 C -2.0106883352 2.8575999702 0.5156737313 C -1.8603759802 2.9466020235 -0.8082697365 C -1.5768736328 2.6865801547 -1.9636302458 C -1.0833413644 1.9865040982 -3.0209464708 C -0.5466708469 1.0796390467 -3.6173427983 C 0.2631239907 0.0316146867 -3.7145615325 C 0.8250945117 -1.0325638121 -3.4445718441 C 1.4237645614 -2.0906948845 -2.7798302953 C 1.7984780855 -2.7508539198 -1.8515616913 C 2.0407284033 -3.2374698693 -0.6025933047 C 1.9942740620 -3.1953019281 0.6137579951 C 1.6350336947 -2.7416243347 1.7930805892 C 1.1516918316 -2.1110622715 2.7091330463 18 # ORCA AIMD Position Step 1436, t=1436.00 fs, E_Pot=-685.24119443 Hartree, Unit is Angstrom C 0.3458305967 -1.2616847805 3.3259930779 C -0.5086472896 -0.4118905764 3.4881085084 C -1.3276477828 0.6066937760 3.2588226190 C -1.7082403647 1.5887338218 2.6320139810 C -2.0130915962 2.5309030962 1.7071932962 C -2.0104759850 2.8658263627 0.5210399009 C -1.8574970350 2.9525337729 -0.8125948352 C -1.5742135651 2.6923582453 -1.9588968017 C -1.0763210087 1.9929095733 -3.0126690115 C -0.5437907266 1.0861822271 -3.6173006687 C 0.2643662322 0.0271317087 -3.7076688094 C 0.8214314979 -1.0298732440 -3.4410087281 C 1.4228271169 -2.0877052207 -2.7840184875 C 1.7961944201 -2.7534698203 -1.8524497853 C 2.0418050513 -3.2329000018 -0.6070059388 C 1.9944766927 -3.2051138031 0.6127580760 C 1.6330714920 -2.7428526439 1.7933221488 C 1.1445584802 -2.1224403027 2.7034193074 18 # ORCA AIMD Position Step 1437, t=1437.00 fs, E_Pot=-685.24213127 Hartree, Unit is Angstrom C 0.3397355330 -1.2617641711 3.3229750022 C -0.5014944952 -0.4158794310 3.4872952098 C -1.3283884169 0.6101612115 3.2572898730 C -1.7056442336 1.5801045770 2.6229353801 C -2.0183379885 2.5256244457 1.7091186723 C -2.0103642703 2.8740508131 0.5273149727 C -1.8548429050 2.9587284490 -0.8163126074 C -1.5713169852 2.6976469016 -1.9550511654 C -1.0697790986 1.9998456238 -3.0040593255 C -0.5407627953 1.0932045637 -3.6170465614 C 0.2660047595 0.0211522846 -3.7009506907 C 0.8181242490 -1.0274627942 -3.4372248722 C 1.4211012003 -2.0832042934 -2.7893266110 C 1.7943463433 -2.7568850775 -1.8525187104 C 2.0428225955 -3.2281460043 -0.6114462897 C 1.9949218525 -3.2151379247 0.6103161499 C 1.6314749641 -2.7444770201 1.7941270019 C 1.1373519192 -2.1337729804 2.6980746054 18 # ORCA AIMD Position Step 1438, t=1438.00 fs, E_Pot=-685.24133147 Hartree, Unit is Angstrom C 0.3338463858 -1.2622412412 3.3201905621 C -0.4946639031 -0.4196749205 3.4867749332 C -1.3291460152 0.6144009481 3.2554984104 C -1.7033836697 1.5716205494 2.6143713780 C -2.0234284931 2.5201899116 1.7097554549 C -2.0103369684 2.8822400206 0.5342127487 C -1.8525797530 2.9652904519 -0.8185973001 C -1.5681140956 2.7024265525 -1.9524329381 C -1.0635343898 2.0070061693 -2.9954204540 C -0.5375203501 1.1006299958 -3.6164550701 C 0.2674943993 0.0146164866 -3.6945648611 C 0.8154417307 -1.0258247637 -3.4331612449 C 1.4188791508 -2.0777605446 -2.7950927945 C 1.7926928244 -2.7606043681 -1.8525385136 C 2.0437944760 -3.2233211351 -0.6155111161 C 1.9955770160 -3.2252720889 0.6064622501 C 1.6304925931 -2.7468542161 1.7948991790 C 1.1297593345 -2.1446324885 2.6935979035 18 # ORCA AIMD Position Step 1439, t=1439.00 fs, E_Pot=-685.23957077 Hartree, Unit is Angstrom C 0.3288293622 -1.2638205415 3.3174357897 C -0.4889458030 -0.4224366994 3.4866076448 C -1.3295388021 0.6187301669 3.2537493734 C -1.7016028613 1.5635827903 2.6062156541 C -2.0283697644 2.5147178986 1.7090333171 C -2.0103810180 2.8904014674 0.5413721280 C -1.8508155126 2.9722891063 -0.8188802978 C -1.5646022825 2.7067570830 -1.9511289056 C -1.0573885086 2.0140835638 -2.9870688366 C -0.5339758137 1.1083514645 -3.6154129886 C 0.2682870653 0.0084798489 -3.6886604028 C 0.8136134196 -1.0253944126 -3.4287843159 C 1.4164995850 -2.0720246386 -2.8005903614 C 1.7909733299 -2.7641066177 -1.8533159712 C 2.0447412309 -3.2185322636 -0.6189474147 C 1.9963950223 -3.2354077383 0.6013969426 C 1.6303335814 -2.7502876801 1.7951086772 C 1.1215358028 -2.1547026828 2.6903615371 18 # ORCA AIMD Position Step 1440, t=1440.00 fs, E_Pot=-685.23819534 Hartree, Unit is Angstrom C 0.3251603010 -1.2670260295 3.3145666828 C -0.4849581360 -0.4234940726 3.4868444992 C -1.3292139539 0.6225069513 3.2523439025 C -1.7004578794 1.5563235523 2.5983049497 C -2.0331644217 2.5092496377 1.7070336390 C -2.0104874578 2.8985837755 0.5483767323 C -1.8495823133 2.9797378333 -0.8169209535 C -1.5608567556 2.7107821310 -1.9509348564 C -1.0511567462 2.0208075282 -2.9792994258 C -0.5300252451 1.1162287533 -3.6138363695 C 0.2679181470 0.0035636239 -3.6833526890 C 0.8127748503 -1.0264440329 -3.4241124804 C 1.4142916325 -2.0666293559 -2.8051556518 C 1.7889686953 -2.7669493382 -1.8555213728 C 2.0456837046 -3.2138625078 -0.6217066001 C 1.9973187178 -3.2454376871 0.5954689929 C 1.6311152200 -2.7549682806 1.7943970424 C 1.1125751911 -2.1638506211 2.6885183759 18 # ORCA AIMD Position Step 1441, t=1441.00 fs, E_Pot=-685.23811272 Hartree, Unit is Angstrom C 0.3229949574 -1.2720511084 3.3115396687 C -0.4829995952 -0.4225111718 3.4875033650 C -1.3279045576 0.6252374640 3.2515260188 C -1.7000865641 1.5501300179 2.5904878478 C -2.0378098567 2.5037659927 1.7039602800 C -2.0106522011 2.9068633100 0.5547869885 C -1.8488347128 2.9875872968 -0.8128191150 C -1.5570244956 2.7147114356 -1.9513799784 C -1.0446930923 2.0269712657 -2.9723614117 C -0.5255631694 1.1240922150 -3.6116810581 C 0.2660887461 0.0004138256 -3.6787021819 C 0.8129127649 -1.0289787798 -3.4192448155 C 1.4125375516 -2.0621172676 -2.8082722918 C 1.7865440197 -2.7688415401 -1.8595699044 C 2.0466331170 -3.2093621493 -0.6239487934 C 1.9982878586 -3.2552593827 0.5891286974 C 1.6328239064 -2.7609313311 1.7926519986 C 1.1029608275 -2.1721610993 2.6879475748 18 # ORCA AIMD Position Step 1442, t=1442.00 fs, E_Pot=-685.23917888 Hartree, Unit is Angstrom C 0.3221208781 -1.2786886183 3.3084295509 C -0.4829844206 -0.4195702060 3.4885568480 C -1.3254737621 0.6266573409 3.2514290909 C -1.7005771087 1.5451743164 2.5826898903 C -2.0422973686 2.4982118381 1.7000934364 C -2.0108762144 2.9153262090 0.5601776670 C -1.8484645016 2.9957301682 -0.8069555510 C -1.5532983383 2.7187848448 -1.9518211022 C -1.0379178297 2.0324562421 -2.9664270800 C -0.5204904592 1.1317438364 -3.6089521795 C 0.2627137556 -0.0007798004 -3.6747015027 C 0.8138427074 -1.0326913946 -3.4143708582 C 1.4114397776 -2.0588826494 -2.8096320981 C 1.7836767119 -2.7696868613 -1.8655478894 C 2.0475848251 -3.2050470770 -0.6260144819 C 1.9992435901 -3.2647733792 0.5828745638 C 1.6353092145 -2.7680549894 1.7900095337 C 1.0929711907 -2.1799184382 2.6882690563 18 # ORCA AIMD Position Step 1443, t=1443.00 fs, E_Pot=-685.24047734 Hartree, Unit is Angstrom C 0.3220092602 -1.2863735154 3.3054155701 C -0.4844781586 -0.4151438476 3.4899328234 C -1.3219388832 0.6267778250 3.2520383623 C -1.7019402286 1.5414511598 2.5749613585 C -2.0466170647 2.4925280882 1.6957237108 C -2.0111658797 2.9240511362 0.5641985336 C -1.8483253877 3.0040260263 -0.7998946935 C -1.5498773494 2.7232314346 -1.9515719410 C -1.0308271754 2.0372485922 -2.9615655405 C -0.5147239735 1.1389719620 -3.6057036029 C 0.2579251299 -0.0001895369 -3.6712741972 C 0.8152274424 -1.0369941699 -3.4097536864 C 1.4110957114 -2.0571208499 -2.8091774423 C 1.7804637880 -2.7696017278 -1.8731976609 C 2.0485175671 -3.2009034496 -0.6283451935 C 2.0001342589 -3.2738910792 0.5771748445 C 1.6383144044 -2.7760997860 1.7867958122 C 1.0830304390 -2.1875479017 2.6889221190 18 # ORCA AIMD Position Step 1444, t=1444.00 fs, E_Pot=-685.24110201 Hartree, Unit is Angstrom C 0.3219637594 -1.2943414392 3.3027303195 C -0.4868211812 -0.4099665311 3.4915363501 C -1.3174635122 0.6258725145 3.2531930984 C -1.7041047029 1.5387728451 2.5674764153 C -2.0507659310 2.4866752275 1.6910870601 C -2.0115337956 2.9330957321 0.5666330808 C -1.8482614234 3.0123341593 -0.7922659694 C -1.5469190835 2.7282260742 -1.9500428010 C -1.0234935184 2.0414493764 -2.9577193894 C -0.5082004960 1.1455788654 -3.6020263926 C 0.2520268851 0.0017280824 -3.6682921746 C 0.8166414306 -1.0411428601 -3.4056820971 C 1.4114751631 -2.0567872641 -2.8071235578 C 1.7771126246 -2.7689074716 -1.8819530550 C 2.0493977225 -3.1968984294 -0.6313763633 C 2.0009202400 -3.2825425768 0.5723833172 C 1.6415328950 -2.7847761163 1.7834260310 C 1.0736113964 -2.1955234113 2.6892885927 18 # ORCA AIMD Position Step 1445, t=1445.00 fs, E_Pot=-685.24075617 Hartree, Unit is Angstrom C 0.3212967657 -1.3018250899 3.3005972996 C -0.4892833194 -0.4048667097 3.4932733265 C -1.3123239622 0.6244103176 3.2546218784 C -1.7069324259 1.5368076920 2.5605033146 C -2.0547493679 2.4806561551 1.6863117149 C -2.0120006899 2.9424829353 0.5674417460 C -1.8481307971 3.0205411003 -0.7846666974 C -1.5445076958 2.7338621517 -1.9468380685 C -1.0160512369 2.0452602419 -2.9547092711 C -0.5008881669 1.1514142737 -3.5980281683 C 0.2454239562 0.0043533364 -3.6656046336 C 0.8176564361 -1.0443898988 -3.4024188255 C 1.4124173666 -2.0575898768 -2.8039417989 C 1.7739149232 -2.7680926843 -1.8910249163 C 2.0501838910 -3.1929971336 -0.6354213452 C 2.0015786645 -3.2906792503 0.5686668361 C 1.6446672576 -2.7938096623 1.7803074060 C 1.0651344762 -2.2042669073 2.6888175526 18 # ORCA AIMD Position Step 1446, t=1446.00 fs, E_Pot=-685.23982292 Hartree, Unit is Angstrom C 0.3194781826 -1.3082255136 3.2991721507 C -0.4912024747 -0.4006113654 3.4950720157 C -1.3068527132 0.6229494359 3.2560017856 C -1.7102509707 1.5351612059 2.5543473842 C -2.0585778675 2.4745219072 1.6813975449 C -2.0125969273 2.9521907022 0.5667758053 C -1.8478228084 3.0285757320 -0.7775945095 C -1.5426388223 2.7401401875 -1.9418078987 C -1.0086740110 2.0489444744 -2.9522637435 C -0.4927918603 1.1563977884 -3.5938073507 C 0.2385399032 0.0070403428 -3.6630690170 C 0.8179195477 -1.0461227081 -3.4001555767 C 1.4136479176 -2.0590237132 -2.8003049946 C 1.7712086373 -2.7677458851 -1.8995184316 C 2.0508354797 -3.1891850239 -0.6405854468 C 2.0021047180 -3.2982667543 0.5659748610 C 1.6474732593 -2.8029871807 1.7777652816 C 1.0578877981 -2.2140618766 2.6871217577 18 # ORCA AIMD Position Step 1447, t=1447.00 fs, E_Pot=-685.23905273 Hartree, Unit is Angstrom C 0.3162159262 -1.3132095118 3.2985064681 C -0.4920700375 -0.3978044054 3.4968893141 C -1.3013836180 0.6220363003 3.2570169171 C -1.7138823677 1.5334474847 2.5493011848 C -2.0622625440 2.4683732065 1.6762237884 C -2.0133620178 2.9621453662 0.5649634027 C -1.8472655913 3.0364136810 -0.7714198353 C -1.5412260862 2.7469747873 -1.9350451670 C -1.0015435155 2.0527743695 -2.9500700758 C -0.4839685248 1.1605443233 -3.5894298210 C 0.2317610991 0.0092163961 -3.6605751992 C 0.8171994610 -1.0459493251 -3.3989914837 C 1.4148260466 -2.0604607809 -2.7969745517 C 1.7693248654 -2.7684589919 -1.9065839250 C 2.0513209047 -3.1854838699 -0.6467232769 C 2.0025117297 -3.3052777140 0.5640480630 C 1.6497800470 -2.8121725646 1.7760089875 C 1.0519861816 -2.2250023477 2.6840262887 18 # ORCA AIMD Position Step 1448, t=1448.00 fs, E_Pot=-685.23910357 Hartree, Unit is Angstrom C 0.3114801694 -1.3167419805 3.2985369336 C -0.4915801679 -0.3968230244 3.4987084378 C -1.2962011039 0.6221170708 3.2574063036 C -1.7176687031 1.5313513846 2.5456002649 C -2.0658094499 2.4623480478 1.6705872786 C -2.0143429977 2.9722233043 0.5624699914 C -1.8464288783 3.0440734312 -0.7663781209 C -1.5401172863 2.7542109234 -1.9268568076 C -0.9948188978 2.0569764176 -2.9478290290 C -0.4745391521 1.1639767655 -3.5849113430 C 0.2253954513 0.0104542547 -3.6580614682 C 0.8154075823 -1.0437349317 -3.3989294672 C 1.4156151988 -2.0612841553 -2.7946472560 C 1.7685240814 -2.7707044635 -1.9115855390 C 2.0516242332 -3.1819612794 -0.6534491417 C 2.0028281346 -3.3116850146 0.5624726111 C 1.6514964668 -2.8213058614 1.7751197862 C 1.0473670022 -2.2369784870 2.6795781417 18 # ORCA AIMD Position Step 1449, t=1449.00 fs, E_Pot=-685.24011501 Hartree, Unit is Angstrom C 0.3054891909 -1.3190727852 3.2990947832 C -0.4896554050 -0.3977794080 3.5005345331 C -1.2914990186 0.6234680370 3.2570005713 C -1.7214937768 1.5286815937 2.5433825235 C -2.0692139039 2.4565946877 1.6642651181 C -2.0155906009 2.9822635642 0.5598368879 C -1.8453227530 3.0516076116 -0.7625703992 C -1.5391137938 2.7616418859 -1.9177251781 C -0.9886147262 2.0616898156 -2.9452966635 C -0.4646913490 1.1669216493 -3.5802096878 C 0.2196439688 0.0105228285 -3.6555219051 C 0.8126012178 -1.0396062996 -3.3998826394 C 1.4157585180 -2.0610351896 -2.7937984220 C 1.7689322311 -2.7747097006 -1.9142605985 C 2.0517519135 -3.1787326654 -0.6601889855 C 2.0030916880 -3.3174567310 0.5607682157 C 1.6526092520 -2.8303957110 1.7750494388 C 1.0438140143 -2.2496945268 2.6740241764 18 # ORCA AIMD Position Step 1450, t=1450.00 fs, E_Pot=-685.24154228 Hartree, Unit is Angstrom C 0.2986565694 -1.3206770277 3.2999360740 C -0.4864473085 -0.4005115416 3.5023852246 C -1.2873521611 0.6261575294 3.2557432139 C -1.7252943681 1.5253875787 2.5426698180 C -2.0724615482 2.4512469190 1.6570694809 C -2.0171521229 2.9920883317 0.5576025646 C -1.8439953968 3.0590976731 -0.7599615598 C -1.5379976191 2.7690402054 -1.9082431804 C -0.9829781497 2.0669386548 -2.9423225605 C -0.4546709955 1.1696902532 -3.5752297425 C 0.2145815838 0.0094163635 -3.6530058076 C 0.8089690086 -1.0339259026 -3.4016962795 C 1.4151464231 -2.0595386631 -2.7945505144 C 1.7704983206 -2.7803731883 -1.9148184959 C 2.0517341122 -3.1759455902 -0.6662719986 C 2.0033420806 -3.3225630160 0.5584817700 C 1.6531759689 -2.8395053588 1.7756347487 C 1.0410030389 -2.2627278652 2.6677599673 18 # ORCA AIMD Position Step 1451, t=1451.00 fs, E_Pot=-685.24245637 Hartree, Unit is Angstrom C 0.2915278878 -1.3221890966 3.3007770195 C -0.4823100945 -0.4046068853 3.5042897549 C -1.2837053404 0.6300365853 3.2536982175 C -1.7290769322 1.5215821172 2.5433420076 C -2.0755276304 2.4463790560 1.6489133313 C -2.0190667097 3.0015373369 0.5562229869 C -1.8425254915 3.0666489418 -0.7583939204 C -1.5365485078 2.7761811170 -1.8990555807 C -0.9778889865 2.0726452766 -2.9388465757 C -0.4447519312 1.1726390651 -3.5698387089 C 0.2101464649 0.0073602869 -3.6506085666 C 0.8048119872 -1.0272558179 -3.4041658631 C 1.4138296429 -2.0569270522 -2.7966621100 C 1.7729992322 -2.7872712443 -1.9139176830 C 2.0516229252 -3.1737590112 -0.6710429847 C 2.0036130700 -3.3269825452 0.5552836717 C 1.6533120160 -2.8487447063 1.7766176846 C 1.0385533311 -2.2756005357 2.6612632551 18 # ORCA AIMD Position Step 1452, t=1452.00 fs, E_Pot=-685.24221687 Hartree, Unit is Angstrom C 0.2847046057 -1.3243239407 3.3013274154 C -0.4777428072 -0.4094645546 3.5062861805 C -1.2803792032 0.6347552922 3.2510451513 C -1.7329255375 1.5175377934 2.5451372203 C -2.0783789914 2.4419798852 1.6398495803 C -2.0213616560 3.0105021252 0.5559894354 C -1.8410119288 3.0743799246 -0.7576017589 C -1.5345614696 2.7828659555 -1.8907910252 C -0.9732726700 2.0786615068 -2.9348809802 C -0.4351951933 1.1761170244 -3.5638855372 C 0.2061476324 0.0047904525 -3.6484593572 C 0.8005114788 -1.0202983421 -3.4070565631 C 1.4119804022 -2.0535670211 -2.7996341920 C 1.7760962130 -2.7947625728 -1.9125063292 C 2.0514844072 -3.1723208741 -0.6739782072 C 2.0039282232 -3.3307063548 0.5510323234 C 1.6531669845 -2.8582571848 1.7776845052 C 1.0360794687 -2.2878482214 2.6550233694 18 # ORCA AIMD Position Step 1453, t=1453.00 fs, E_Pot=-685.24096183 Hartree, Unit is Angstrom C 0.2787483506 -1.3277643863 3.3013277721 C -0.4732868537 -0.4144186650 3.5084149973 C -1.2771079537 0.6398362554 3.2480449157 C -1.7369896625 1.5136443073 2.5476852802 C -2.0809811334 2.4379397465 1.6300871877 C -2.0240498489 3.0189473323 0.5569892656 C -1.8395552246 3.0824094913 -0.7572736460 C -1.5318708590 2.7889492283 -1.8839752383 C -0.9690201774 2.0848124356 -2.9304870194 C -0.4262195053 1.1804181332 -3.5572333460 C 0.2023071926 0.0022727891 -3.6466971406 C 0.7964785253 -1.0138047410 -3.4101367857 C 1.4098418335 -2.0499530058 -2.8028380516 C 1.7794083120 -2.8021268773 -1.9116171156 C 2.0513866170 -3.1717380552 -0.6748002577 C 2.0042955711 -3.3337478159 0.5458165272 C 1.6528876787 -2.8681844354 1.7785293128 C 1.0332510573 -2.2990938911 2.6494590255 18 # ORCA AIMD Position Step 1454, t=1454.00 fs, E_Pot=-685.23955819 Hartree, Unit is Angstrom C 0.2740953960 -1.3330570258 3.3005784241 C -0.4694243568 -0.4188601928 3.5107030287 C -1.2735802986 0.6447401577 3.2450031364 C -1.7414612942 1.5103545842 2.5505534248 C -2.0833011933 2.4340600776 1.6199807992 C -2.0271292077 3.0269168818 0.5590947373 C -1.8382441093 3.0908413691 -0.7571025601 C -1.5283611235 2.7943468598 -1.8789831115 C -0.9650141957 2.0909329562 -2.9257456722 C -0.4179804966 1.1857457420 -3.5497765865 C 0.1983126877 0.0004159227 -3.6454529947 C 0.7931027357 -1.0084814631 -3.4132004774 C 1.4076622334 -2.0465840505 -2.8056700081 C 1.7825942198 -2.8087097046 -1.9121396902 C 2.0513826085 -3.1720588198 -0.6735531388 C 2.0047080262 -3.3361382854 0.5399518678 C 1.6525833816 -2.8786393383 1.7789088474 C 1.0298341607 -2.3090847071 2.6448640986 18 # ORCA AIMD Position Step 1455, t=1455.00 fs, E_Pot=-685.23899271 Hartree, Unit is Angstrom C 0.2709746159 -1.3404985039 3.2989672975 C -0.4664694403 -0.4223773524 3.5131474857 C -1.2695053644 0.6489706792 3.2422062601 C -1.7465305678 1.5080999490 2.5533188172 C -2.0853136191 2.4300780311 1.6099990960 C -2.0305834476 3.0345243538 0.5619986311 C -1.8371355103 3.0997416741 -0.7568687804 C -1.5239871597 2.7990506294 -1.8759777460 C -0.9611535822 2.0969009477 -2.9207354860 C -0.4105645240 1.1921896806 -3.5414696164 C 0.1939033186 -0.0002698098 -3.6448195855 C 0.7906830320 -1.0048715624 -3.4160969751 C 1.4056530581 -2.0438796591 -2.8076418422 C 1.7854013232 -2.8140143448 -1.9146767543 C 2.0515019173 -3.1732584305 -0.6706427328 C 2.0051439278 -3.3379322517 0.5339598897 C 1.6522908789 -2.8896635696 1.7787010781 C 1.0257293404 -2.3177229950 2.6413619826 18 # ORCA AIMD Position Step 1456, t=1456.00 fs, E_Pot=-685.23969198 Hartree, Unit is Angstrom C 0.2693605253 -1.3500604978 3.2964894100 C -0.4645063402 -0.4248398268 3.5156999199 C -1.2646715406 0.6521602873 3.2398621610 C -1.7523318048 1.5071988987 2.5556449032 C -2.0870034870 2.4257122335 1.6006663145 C -2.0343830450 3.0419260488 0.5652714466 C -1.8362440244 3.1091192537 -0.7564851009 C -1.5187860688 2.8031305266 -1.8748864677 C -0.9573718289 2.1026537806 -2.9155208985 C -0.4039882576 1.1997113309 -3.5323433626 C 0.1889440870 0.0005122072 -3.6448304418 C 0.7893681074 -1.0032527489 -3.4187493949 C 1.4039593885 -2.0421254301 -2.8084427595 C 1.7876941148 -2.8177551238 -1.9194576218 C 2.0517457958 -3.1752407788 -0.6668126376 C 2.0055717540 -3.3392038374 0.5285117353 C 1.6519580842 -2.9012029958 1.7779329187 C 1.0209878692 -2.3250675402 2.6388936724 18 # ORCA AIMD Position Step 1457, t=1457.00 fs, E_Pot=-685.24126430 Hartree, Unit is Angstrom C 0.2689764105 -1.3613783753 3.2932500805 C -0.4633828044 -0.4264161591 3.5182625379 C -1.2589946955 0.6541411118 3.2380489153 C -1.7588946041 1.5077763055 2.5573489142 C -2.0883688210 2.4207176800 1.5924782389 C -2.0384886075 3.0492822919 0.5684457332 C -1.8355383472 3.1189190723 -0.7560127187 C -1.5128804141 2.8067330893 -1.8754055755 C -0.9536469639 2.1081973042 -2.9101462053 C -0.3981998992 1.2081398268 -3.5225142997 C 0.1834738355 0.0027695518 -3.6454463912 C 0.7891200160 -1.0035782874 -3.4211620572 C 1.4026426572 -2.0414393347 -2.8079719779 C 1.7894615386 -2.8198778090 -1.9263259749 C 2.0520901422 -3.1778539396 -0.6630360701 C 2.0059565351 -3.3400421871 0.5243267655 C 1.6514497798 -2.9131047908 1.7767769703 C 1.0158008665 -2.3313184735 2.6372373213 18 # ORCA AIMD Position Step 1458, t=1458.00 fs, E_Pot=-685.24283627 Hartree, Unit is Angstrom C 0.2693554980 -1.3738276048 3.2894451594 C -0.4627661559 -0.4275119126 3.5206995093 C -1.2525353557 0.6549721258 3.2366933451 C -1.7661199382 1.5097223814 2.5584385022 C -2.0894224602 2.4149397550 1.5858068498 C -2.0428571839 3.0567189167 0.5711073555 C -1.8349480371 3.1290325146 -0.7556350406 C -1.5064618189 2.8100690719 -1.8770466368 C -0.9500030871 2.1136125562 -2.9046269900 C -0.3930769921 1.2171800978 -3.5121777955 C 0.1777045173 0.0062198783 -3.6465579349 C 0.7897177730 -1.0054860671 -3.4234092571 C 1.4016669205 -2.0417492615 -2.8063586243 C 1.7908125189 -2.8205580063 -1.9347818047 C 2.0524907921 -3.1809228413 -0.6603240176 C 2.0062697564 -3.3405399290 0.5220183878 C 1.6505770430 -2.9251493197 1.7755135175 C 1.0104555668 -2.3367794930 2.6360622646 18 # ORCA AIMD Position Step 1459, t=1459.00 fs, E_Pot=-685.24360502 Hartree, Unit is Angstrom C 0.2699383056 -1.3866496174 3.2853246927 C -0.4622382911 -0.4286574915 3.5228618207 C -1.2454808030 0.6549097641 3.2355879874 C -1.7737878491 1.5127114989 2.5591030209 C -2.0901915085 2.4083621632 1.5808052751 C -2.0474506587 3.0642825918 0.5729965875 C -1.8343825653 3.1393258796 -0.7555942779 C -1.4997663217 2.8133996805 -1.8792172730 C -0.9464841144 2.1190213986 -2.8989697020 C -0.3884484594 1.2264687036 -3.5015781014 C 0.1719609220 0.0103845176 -3.6480082743 C 0.7908209314 -1.0084098757 -3.4256156314 C 1.4009111820 -2.0428173039 -2.8039127045 C 1.7919443707 -2.8201531965 -1.9441098150 C 2.0528977814 -3.1842845583 -0.6595052797 C 2.0064964361 -3.3407846289 0.5219510809 C 1.6491299994 -2.9370850763 1.7744761832 C 1.0052833562 -2.3418189495 2.6349899482 18 # ORCA AIMD Position Step 1460, t=1460.00 fs, E_Pot=-685.24324345 Hartree, Unit is Angstrom C 0.2701846068 -1.3991072788 3.2811435340 C -0.4614002814 -0.4303699104 3.5246052294 C -1.2380920701 0.6543229291 3.2344484326 C -1.7815971338 1.5162713028 2.5596593857 C -2.0907127755 2.4011182650 1.5773911981 C -2.0522383376 3.0719238463 0.5740237442 C -1.8337512171 3.1496637759 -0.7561195733 C -1.4930368746 2.8169996732 -1.8813144529 C -0.9431549389 2.1245880004 -2.8931607487 C -0.3841001593 1.2355887682 -3.4909849498 C 0.1666170846 0.0147000356 -3.6496196769 C 0.7920356078 -1.0116925215 -3.4279170034 C 1.4001701834 -2.0442500213 -2.8011149546 C 1.7931240552 -2.8191635046 -1.9534595423 C 2.0532561505 -3.1878254915 -0.6610366084 C 2.0066443723 -3.3408352753 0.5241055259 C 1.6469221368 -2.9486856742 1.7739833684 C 1.0005875446 -2.3467910585 2.6336796280 18 # ORCA AIMD Position Step 1461, t=1461.00 fs, E_Pot=-685.24194606 Hartree, Unit is Angstrom C 0.2696454760 -1.4105812464 3.2771243063 C -0.4599419058 -0.4330607914 3.5258078564 C -1.2306467974 0.6536025944 3.2329738004 C -1.7892097234 1.5198606816 2.5604948770 C -2.0910335133 2.3934859351 1.5752535077 C -2.0571979306 3.0794996119 0.5742704907 C -1.8329814885 3.1599273725 -0.7573646161 C -1.4865003196 2.8211396416 -1.8828001007 C -0.9400684173 2.1304652793 -2.8871950969 C -0.3798065149 1.2441206927 -3.4806609720 C 0.1620241820 0.0186384174 -3.6512157614 C 0.7929820525 -1.0147018358 -3.4304369611 C 1.3991928802 -2.0455691560 -2.7985306265 C 1.7946427364 -2.8181482397 -1.9619854730 C 2.0535158189 -3.1914953943 -0.6649113281 C 2.0067453872 -3.3407241191 0.5280410119 C 1.6438210882 -2.9597769386 1.7742932135 C 0.9965938373 -2.3519883614 2.6318891291 18 # ORCA AIMD Position Step 1462, t=1462.00 fs, E_Pot=-685.24029103 Hartree, Unit is Angstrom C 0.2680206984 -1.4206526890 3.2734247037 C -0.4576899130 -0.4369656361 3.5263749867 C -1.2233856769 0.6530760299 3.2309044117 C -1.7962986344 1.5229598268 2.5619909336 C -2.0912051786 2.3858429075 1.5739254984 C -2.0623104857 3.0867894127 0.5739386361 C -1.8320368960 3.1700325395 -0.7593574986 C -1.4803424767 2.8260573798 -1.8832613071 C -0.9372459898 2.1367593250 -2.8810971110 C -0.3753662070 1.2516973135 -3.4708260986 C 0.1584573016 0.0217943579 -3.6526455162 C 0.7933555762 -1.0169307957 -3.4332649193 C 1.3977282090 -2.0463040461 -2.7967038114 C 1.7967650346 -2.8176236302 -1.9689701123 C 2.0536331502 -3.1953033310 -0.6707012123 C 2.0068519303 -3.3404563226 0.5329840182 C 1.6397659228 -2.9702616234 1.7755578254 C 0.9934149661 -2.3575918247 2.6295135497 18 # ORCA AIMD Position Step 1463, t=1463.00 fs, E_Pot=-685.23892875 Hartree, Unit is Angstrom C 0.2651748936 -1.4291217800 3.2701269439 C -0.4546173984 -0.4421255800 3.5262392973 C -1.2164822174 0.6529573612 3.2280581276 C -1.8025817649 1.5251310343 2.5644684563 C -2.0912816036 2.3786109258 1.5728724255 C -2.0675559126 3.0935321242 0.5732911582 C -1.8309226773 3.1799353892 -0.7619892222 C -1.4746977900 2.8319412709 -1.8824378814 C -0.9346558375 2.1434914227 -2.8749413919 C -0.3706343082 1.2580460352 -3.4616313159 C 0.1560912467 0.0239288401 -3.6537938354 C 0.7929487724 -1.0180352953 -3.4364493444 C 1.3955851175 -2.0461013738 -2.7960445915 C 1.7996737147 -2.8179571763 -1.9739420529 C 2.0535745568 -3.1993006742 -0.6776775661 C 2.0070283546 -3.3400233809 0.5379796419 C 1.6347795671 -2.9801266090 1.7778002064 C 0.9910369303 -2.3636528155 2.6265994739 18 # ORCA AIMD Position Step 1464, t=1464.00 fs, E_Pot=-685.23824586 Hartree, Unit is Angstrom C 0.2611368678 -1.4360047702 3.2672351301 C -0.4508378476 -0.4483887042 3.5253608659 C -1.2100262709 0.6533244710 3.2243485756 C -1.8078467067 1.5260663101 2.5681386862 C -2.0913118121 2.3721941243 1.5715867188 C -2.0729083754 3.0994584912 0.5725947561 C -1.8296911627 3.1896342169 -0.7650126196 C -1.4696390930 2.8389113835 -1.8802426488 C -0.9322065387 2.1505801798 -2.8688591534 C -0.3655467565 1.2630209340 -3.4531446087 C 0.1549907776 0.0249846838 -3.6545873880 C 0.7916658541 -1.0178588232 -3.4399942413 C 1.3926821149 -2.0448125377 -2.7967386224 C 1.8034245001 -2.8192826969 -1.9767564195 C 2.0533219483 -3.2035602908 -0.6849664460 C 2.0073358342 -3.3394133801 0.5420663185 C 1.6289723615 -2.9894425624 1.7808975728 C 0.9893202766 -2.3700863946 2.6233424867 18 # ORCA AIMD Position Step 1465, t=1465.00 fs, E_Pot=-685.23818027 Hartree, Unit is Angstrom C 0.2560791693 -1.4415035409 3.2646871154 C -0.4465823901 -0.4554374301 3.5237310865 C -1.2040305695 0.6541265125 3.2197871286 C -1.8119633761 1.5256121120 2.5730758702 C -2.0913361470 2.3669325205 1.5696540857 C -2.0783335139 3.1043213279 0.5720823539 C -1.8284373955 3.1991623940 -0.7680616730 C -1.4651796603 2.8470150849 -1.8767537912 C -0.9297452621 2.1578328298 -2.8630402744 C -0.3601309297 1.2666136732 -3.4453496106 C 0.1551120505 0.0250828209 -3.6549944312 C 0.7895175598 -1.0164223711 -3.4438661623 C 1.3890805219 -2.0425448227 -2.7986991969 C 1.8079220394 -2.8214629153 -1.9776252977 C 2.0528748442 -3.2081574314 -0.6916849903 C 2.0078184820 -3.3386190927 0.5444258917 C 1.6225364036 -2.9983501210 1.7845859424 C 0.9880285270 -2.3766969892 2.6200528856 18 # ORCA AIMD Position Step 1466, t=1466.00 fs, E_Pot=-685.23834604 Hartree, Unit is Angstrom C 0.2502884733 -1.4459711151 3.2623713405 C -0.4421725640 -0.4628198170 3.5213730178 C -1.1984339061 0.6551952170 3.2144789133 C -1.8148965449 1.5237925689 2.5791900837 C -2.0913803799 2.3630493918 1.5668220159 C -2.0837897088 3.1079239661 0.5719234241 C -1.8272914024 3.2085855775 -0.7706894682 C -1.4612699036 2.8562196399 -1.8722057629 C -0.9270797524 2.1649772261 -2.8577034674 C -0.3544969052 1.2689460596 -3.4381558164 C 0.1563118070 0.0245017824 -3.6550248535 C 0.7866165430 -1.0139170740 -3.4479964823 C 1.3849734845 -2.0396355965 -2.8015970391 C 1.8129345680 -2.8241206305 -1.9770644079 C 2.0522501790 -3.2131559335 -0.6970667360 C 2.0084923611 -3.3376403283 0.5444981465 C 1.6157270199 -3.0070427879 1.7884832658 C 0.9868650290 -2.3832171733 2.6171069160 18 # ORCA AIMD Position Step 1467, t=1467.00 fs, E_Pot=-685.23836133 Hartree, Unit is Angstrom C 0.2441216752 -1.4498597643 3.2601494085 C -0.4379809278 -0.4700028026 3.5183388118 C -1.1931098978 0.6562673499 3.2086081101 C -1.8167117015 1.5208110576 2.5862267800 C -2.0914522264 2.3606211243 1.5630351754 C -2.0892333683 3.1101439137 0.5722052523 C -1.8264022503 3.2179940641 -0.7724214995 C -1.4578040448 2.8664221342 -1.8669546823 C -0.9240070600 2.1717109750 -2.8530569712 C -0.3488128702 1.2702401553 -3.4314196929 C 0.1583669606 0.0236423654 -3.6547250421 C 0.7831612379 -1.0106776996 -3.4522896931 C 1.3806436955 -2.0365702670 -2.8049457242 C 1.8181423963 -2.8267292769 -1.9757751388 C 2.0514783588 -3.2185974447 -0.7005594670 C 2.0093383892 -3.3364854266 0.5420424412 C 1.6088280117 -3.0157374578 1.7921410368 C 0.9855249833 -2.3893672707 2.6148792238 18 # ORCA AIMD Position Step 1468, t=1468.00 fs, E_Pot=-685.23811230 Hartree, Unit is Angstrom C 0.2379541088 -1.4536564086 3.2578801758 C -0.4343888959 -0.4764303167 3.5146987674 C -1.1878774460 0.6570080495 3.2024174251 C -1.8175672563 1.5170286277 2.5937879143 C -2.0915418907 2.3595627757 1.5584522722 C -2.0946228075 3.1109498598 0.5729150713 C -1.8259200557 3.2274912606 -0.7728119441 C -1.4546316016 2.8774641513 -1.8614325228 C -0.9203514785 2.1777660812 -2.8492515327 C -0.3432687279 1.2707686208 -3.4249774478 C 0.1610012212 0.0229837592 -3.6541695395 C 0.7794170123 -1.0071528907 -3.4566291184 C 1.3764021043 -2.0338709054 -2.8082134537 C 1.8232011020 -2.8287278234 -1.9744879295 C 2.0505970072 -3.2244899420 -0.7019176103 C 2.0103013647 -3.3351719467 0.5371639512 C 1.6021056426 -3.0246346668 1.7951160303 C 0.9837511010 -2.3949181278 2.6136719183 18 # ORCA AIMD Position Step 1469, t=1469.00 fs, E_Pot=-685.23776338 Hartree, Unit is Angstrom C 0.2321193646 -1.4578026891 3.2554476865 C -0.4317311021 -0.4816054888 3.5105301252 C -1.1825273510 0.6570556717 3.1961768735 C -1.8176908380 1.5129150580 2.6013816355 C -2.0916265048 2.3596460071 1.5534200687 C -2.0999225696 3.1104054753 0.5739455353 C -1.8259697318 3.2371701566 -0.7715167979 C -1.4515846775 2.8891611763 -1.8560725820 C -0.9159897986 2.1829502508 -2.8463540031 C -0.3380468094 1.2708117390 -3.4186737362 C 0.1639270247 0.0230138006 -3.6534457721 C 0.7756774419 -1.0038399598 -3.4608905763 C 1.3725335722 -2.0320023940 -2.8109205015 C 1.8277994538 -2.8296247533 -1.9738281490 C 2.0496443714 -3.2307993690 -0.7012441688 C 2.0112946241 -3.3337294851 0.5302944599 C 1.5957616847 -3.0338704349 1.7970458685 C 0.9813885665 -2.3997501491 2.6136484444 18 # ORCA AIMD Position Step 1470, t=1470.00 fs, E_Pot=-685.23755520 Hartree, Unit is Angstrom C 0.2268537102 -1.4626136086 3.2527860572 C -0.4302417674 -0.4851703331 3.5059007784 C -1.1768603757 0.6560753927 3.1901467375 C -1.8173400156 1.5089809918 2.6084853900 C -2.0916742441 2.3605276409 1.5484346451 C -2.1051057402 3.1086635540 0.5751056320 C -1.8266272345 3.2470886554 -0.7683591587 C -1.4485059907 2.9013279532 -1.8512390224 C -0.9108730323 2.1871821151 -2.8443294296 C -0.3332972607 1.2706176282 -3.4123884570 C 0.1668903445 0.0241538985 -3.6526388389 C 0.7722243027 -1.0012180724 -3.4649526170 C 1.3692551099 -2.0313018511 -2.8127109781 C 1.8317001995 -2.8290715806 -1.9742142327 C 2.0486550596 -3.2374438607 -0.6990133096 C 2.0122084081 -3.3322008991 0.5221575609 C 1.5898997084 -3.0434788384 1.7977085461 C 0.9784195488 -2.4038899909 2.6147928458 18 # ORCA AIMD Position Step 1471, t=1471.00 fs, E_Pot=-685.23758688 Hartree, Unit is Angstrom C 0.2222519048 -1.4682086911 3.2498980706 C -0.4300087307 -0.4869786192 3.5008579845 C -1.1707358846 0.6538277195 3.1845340455 C -1.8167524984 1.5056947902 2.6146190449 C -2.0916500204 2.3617966575 1.5440772752 C -2.1101555490 3.1059466671 0.5761518716 C -1.8278984365 3.2572482261 -0.7633797618 C -1.4452775083 2.9138026645 -1.8471621889 C -0.9050353867 2.1905046907 -2.8430409974 C -0.3291233125 1.2703777623 -3.4060537759 C 0.1697156101 0.0266782943 -3.6518163907 C 0.7692836582 -0.9996702241 -3.4687109931 C 1.3666901486 -2.0319390813 -2.8133940673 C 1.8347650636 -2.8269056900 -1.9758076233 C 2.0476573429 -3.2442949701 -0.6960315440 C 2.0129209411 -3.3306430097 0.5136987666 C 1.5845128471 -3.0533744211 1.7970519346 C 0.9749727498 -2.4075203467 2.6169025555 18 # ORCA AIMD Position Step 1472, t=1472.00 fs, E_Pot=-685.23775119 Hartree, Unit is Angstrom C 0.2182574985 -1.4744907175 3.2468565701 C -0.4309518311 -0.4871327079 3.4954218880 C -1.1641219017 0.6502353525 3.1794526354 C -1.8160948793 1.5034055449 2.6194075677 C -2.0915192104 2.3630247543 1.5409450368 C -2.1150675327 3.1025131725 0.5768367635 C -1.8297115990 3.2675909554 -0.7568546854 C -1.4418350374 2.9264571156 -1.8439118799 C -0.8985933198 2.1930872077 -2.8422584518 C -0.3255748747 1.2702135328 -3.3996589477 C 0.1723409435 0.0306514210 -3.6510172499 C 0.7669906117 -0.9994216840 -3.4720854572 C 1.3648524238 -2.0338921696 -2.8129710960 C 1.8369641069 -2.8231659388 -1.9785043791 C 2.0466742323 -3.2511927082 -0.6933323225 C 2.0133120772 -3.3291223266 0.5059741669 C 1.5794975274 -3.0633664495 1.7951851523 C 0.9712941670 -2.4109489315 2.6196249884 18 # ORCA AIMD Position Step 1473, t=1473.00 fs, E_Pot=-685.23788006 Hartree, Unit is Angstrom C 0.2146844728 -1.4811743202 3.2437882750 C -0.4328355700 -0.4859755640 3.4895939092 C -1.1571276481 0.6454297471 3.1748959132 C -1.8154264732 1.5022860653 2.6226278134 C -2.0912533157 2.3638306972 1.5395615085 C -2.1198482336 3.0986091723 0.5769706929 C -1.8319223997 3.2780063561 -0.7492705300 C -1.4381708810 2.9392023331 -1.8413999727 C -0.8917320658 2.1952079958 -2.8416806543 C -0.3226501854 1.2701786194 -3.3932450961 C 0.1748329078 0.0358975138 -3.6502473652 C 0.7653681351 -1.0004991492 -3.4750276826 C 1.3636439835 -2.0369511716 -2.8116368635 C 1.8383760942 -2.8180848822 -1.9819661727 C 2.0457230607 -3.2579690900 -0.6919841223 C 2.0132774899 -3.3277054816 0.4999780885 C 1.5746851943 -3.0731957554 1.7923408243 C 0.9676969342 -2.4145552344 2.6225222091 18 # ORCA AIMD Position Step 1474, t=1474.00 fs, E_Pot=-685.23787314 Hartree, Unit is Angstrom C 0.2112740489 -1.4878655040 3.2408423550 C -0.4353114741 -0.4840318126 3.4833686722 C -1.1500075232 0.6397549493 3.1707378557 C -1.8146877172 1.5023154215 2.6242230351 C -2.0908332559 2.3639390507 1.5402948496 C -2.1245149923 3.0944203368 0.5764810405 C -1.8343343232 3.2883516345 -0.7412567910 C -1.4343213245 2.9519811018 -1.8394227315 C -0.8846833635 2.1972241622 -2.8409639941 C -0.3203054587 1.2702709262 -3.3868907280 C 0.1773727490 0.0420221821 -3.6494835017 C 0.7643330205 -1.0027357756 -3.4775207996 C 1.3628647999 -2.0407411269 -2.8097606157 C 1.8391769687 -2.8120579577 -1.9856781158 C 2.0448149358 -3.2644749517 -0.6928538414 C 2.0127417781 -3.3264499936 0.4964364249 C 1.5698823744 -3.0825843014 1.7888201859 C 0.9644953768 -2.4187186078 2.6251528954 18 # ORCA AIMD Position Step 1475, t=1475.00 fs, E_Pot=-685.23772299 Hartree, Unit is Angstrom C 0.2077671381 -1.4941642905 3.2381531653 C -0.4379792626 -0.4819174657 3.4767482335 C -1.1431294465 0.6337231729 3.1667620057 C -1.8137195136 1.5033042734 2.6242843152 C -2.0902529737 2.3632234261 1.5432983310 C -2.1290912283 3.0900351933 0.5754485838 C -1.8367283193 3.2984752860 -0.7334932183 C -1.4303460950 2.9647532074 -1.8377231561 C -0.8776975793 2.1995290050 -2.8397559928 C -0.3184706966 1.2704528960 -3.3806924076 C 0.1802170849 0.0484804835 -3.6486826314 C 0.7637247290 -1.0058178287 -3.4795727166 C 1.3622373528 -2.0447677156 -2.8078427106 C 1.8396152951 -2.8055915194 -1.9890257477 C 2.0439547508 -3.2706001697 -0.6963898592 C 2.0116673878 -3.3253979551 0.4956233188 C 1.5649086661 -3.0912811406 1.7849370340 C 0.9619408936 -2.4237472690 2.6271496456 18 # ORCA AIMD Position Step 1476, t=1476.00 fs, E_Pot=-685.23748500 Hartree, Unit is Angstrom C 0.2039721516 -1.4997616394 3.2358066970 C -0.4404527268 -0.4802389237 3.4697510783 C -1.1369158098 0.6279319401 3.1627098525 C -1.8123036246 1.5049490781 2.6230111566 C -2.0895229608 2.3617225703 1.5484884069 C -2.1335985612 3.0854336203 0.5741035312 C -1.8388952426 3.3082372846 -0.7266104478 C -1.4263067953 2.9774797746 -1.8360534810 C -0.8710118355 2.2025009390 -2.8377322588 C -0.3170681543 1.2706737051 -3.3747429855 C 0.1836435976 0.0546768670 -3.6477932322 C 0.7633459832 -1.0093547661 -3.4812064301 C 1.3614489515 -2.0484894468 -2.8064429282 C 1.8399729214 -2.7992294933 -1.9913872257 C 2.0431403164 -3.2762818511 -0.7025093262 C 2.0100579856 -3.3245764691 0.4972803918 C 1.5596267920 -3.0990983587 1.7809690693 C 0.9601725632 -2.4298211823 2.6282786069 18 # ORCA AIMD Position Step 1477, t=1477.00 fs, E_Pot=-685.23728842 Hartree, Unit is Angstrom C 0.1998080228 -1.5045026763 3.2338209300 C -0.4424135453 -0.4795069467 3.4624142181 C -1.1317752204 0.6229682133 3.1583313838 C -1.8102078964 1.5068935214 2.6206698348 C -2.0886736633 2.3596276463 1.5555599624 C -2.1380496082 3.0805043491 0.5727885049 C -1.8406619374 3.3175208737 -0.7211116058 C -1.4222494704 2.9901115857 -1.8342247161 C -0.8648193422 2.2064496415 -2.8346301245 C -0.3160342740 1.2709031478 -3.3691085099 C 0.1878990247 0.0600599305 -3.6467659371 C 0.7630045867 -1.0129528741 -3.4824510028 C 1.3602087767 -2.0514118904 -2.8060827809 C 1.8405101057 -2.7934575616 -1.9922459310 C 2.0423635916 -3.2815042741 -0.7106265085 C 2.0079579276 -3.3240045534 0.5006728610 C 1.5539575765 -3.1059286998 1.7771280348 C 0.9591932927 -2.4369629244 2.6284697171 18 # ORCA AIMD Position Step 1478, t=1478.00 fs, E_Pot=-685.23731595 Hartree, Unit is Angstrom C 0.1953220386 -1.5084136771 3.2321427622 C -0.4436540345 -0.4800640418 3.4547868327 C -1.1280364153 0.6193116381 3.1534336239 C -1.8072274836 1.5087852664 2.6175529898 C -2.0877562118 2.3572481812 1.5640344743 C -2.1424401490 3.0750827472 0.5718854568 C -1.8419134266 3.3262367030 -0.7173079820 C -1.4181946197 3.0025828869 -1.8321337749 C -0.8592421534 2.2115680385 -2.8302801417 C -0.3153349908 1.2711514313 -3.3638111422 C 0.1931538483 0.0642133462 -3.6455599488 C 0.7625448306 -1.0162751197 -3.4833363923 C 1.3583139335 -2.0531905711 -2.8071361308 C 1.8414055328 -2.7886077523 -1.9912981154 C 2.0416135909 -3.2862893124 -0.7198054303 C 2.0054420808 -3.3237002813 0.5047661976 C 1.5478887553 -3.1117529299 1.7735375987 C 0.9588696436 -2.4450358777 2.6278183927 18 # ORCA AIMD Position Step 1479, t=1479.00 fs, E_Pot=-685.23767143 Hartree, Unit is Angstrom C 0.1906790401 -1.5116900287 3.2306614561 C -0.4441010937 -0.4820403567 3.4469214398 C -1.1258963541 0.6172570835 3.1479158233 C -1.8032161003 1.5103199511 2.6139486376 C -2.0868414715 2.3549666655 1.5733245821 C -2.1467435939 3.0689977858 0.5717372917 C -1.8426049370 3.3343207946 -0.7152870836 C -1.4141355195 3.0148121768 -1.8297694980 C -0.8543155048 2.2178987436 -2.8246274972 C -0.3149725079 1.2714812697 -3.3588201768 C 0.1994719307 0.0669160586 -3.6441460313 C 0.7618659444 -1.0190789225 -3.4838922351 C 1.3557034952 -2.0537118684 -2.8097399294 C 1.8427080554 -2.7847855572 -1.9885329717 C 2.0408811676 -3.2906863996 -0.7289582385 C 2.0026020737 -3.3236854912 0.5084444705 C 1.5414750594 -3.1166334624 1.7702239140 C 0.9589553630 -2.4537708092 2.6265598660 18 # ORCA AIMD Position Step 1480, t=1480.00 fs, E_Pot=-685.23826177 Hartree, Unit is Angstrom C 0.1861285111 -1.5146547536 3.2292315809 C -0.4438195593 -0.4853438826 3.4388658427 C -1.1253871420 0.6168649642 3.1417876469 C -1.7981077893 1.5112737463 2.6101153817 C -2.0860175474 2.3531908446 1.5828034595 C -2.1509084562 3.0621164751 0.5725809988 C -1.8427643355 3.3417299458 -0.7149117046 C -1.4100429250 3.0267084266 -1.8272006527 C -0.8499839745 2.2253235951 -2.8177400520 C -0.3149818871 1.2720057326 -3.3540527597 C 0.2067985603 0.0681706986 -3.6425071489 C 0.7609278728 -1.0212328767 -3.4841477538 C 1.3524815580 -2.0531222077 -2.8137579125 C 1.8443178761 -2.7818516155 -1.9842533277 C 2.0401624200 -3.2947623948 -0.7370306056 C 1.9995299769 -3.3239858491 0.5107087460 C 1.5348297510 -3.1206994075 1.7671173935 C 0.9591344072 -2.4628125516 2.6250238903 18 # ORCA AIMD Position Step 1481, t=1481.00 fs, E_Pot=-685.23884613 Hartree, Unit is Angstrom C 0.1819578792 -1.5176970939 3.2277008037 C -0.4429923778 -0.4896881350 3.4306556798 C -1.1263664916 0.6179449911 3.1351733886 C -1.7919293547 1.5115329200 2.6062559603 C -2.0853818272 2.3523042639 1.5918771514 C -2.1548635458 3.0543750033 0.5745053891 C -1.8424854931 3.3484387068 -0.7158482887 C -1.4058732152 3.0381835135 -1.8245508941 C -0.8461110870 2.2335788357 -2.8097999646 C -0.3154184168 1.2728714908 -3.3493845103 C 0.2149653365 0.0682018802 -3.6406370260 C 0.7597477242 -1.0227163858 -3.4841327938 C 1.3488983268 -2.0517940597 -2.8188112004 C 1.8460089956 -2.7794650706 -1.9790200582 C 2.0394598668 -3.2985907127 -0.7431484300 C 1.9963026836 -3.3246280804 0.5108200277 C 1.5281083462 -3.1241232934 1.7640672958 C 0.9590723987 -2.4717814640 2.6235759994 18 # ORCA AIMD Position Step 1482, t=1482.00 fs, E_Pot=-685.23921610 Hartree, Unit is Angstrom C 0.1784411209 -1.5212037166 3.2259353291 C -0.4418755636 -0.4946624788 3.4223133144 C -1.1285370578 0.6200817884 3.1282960814 C -1.7848063434 1.5111206117 2.6024885346 C -2.0850292424 2.3526137689 1.6000602877 C -2.1585267306 3.0457966672 0.5774391280 C -1.8419117264 3.3544365731 -0.7176281620 C -1.4015783015 3.0491648174 -1.8219694292 C -0.8424999559 2.2422941369 -2.8010775462 C -0.3163425599 1.2742405475 -3.3446665550 C 0.2237135733 0.0674167142 -3.6385378033 C 0.7583906874 -1.0236061657 -3.4838777400 C 1.3452973175 -2.0502437519 -2.8243623807 C 1.8474815730 -2.7771707329 -1.9735371904 C 2.0387812696 -3.3022393673 -0.7467196891 C 1.9929702867 -3.3256363697 0.5083765506 C 1.5214801817 -3.1270906228 1.7608761669 C 0.9584721162 -2.4803372288 2.6225528619 18 # ORCA AIMD Position Step 1483, t=1483.00 fs, E_Pot=-685.23931305 Hartree, Unit is Angstrom C 0.1757907594 -1.5254879388 3.2238435374 C -0.4407463755 -0.4998184090 3.4138446975 C -1.1314765832 0.6226786755 3.1214600330 C -1.7769591086 1.5102074037 2.5988288547 C -2.0850407238 2.3543140013 1.6070309375 C -2.1618150058 3.0365008172 0.5811469593 C -1.8412145994 3.3597217657 -0.7197145386 C -1.3971179024 3.0596067798 -1.8195927521 C -0.8389226342 2.2510439030 -2.7918998509 C -0.3177987776 1.2762571503 -3.3397463841 C 0.2327240118 0.0663538986 -3.6362162289 C 0.7569510975 -1.0240489380 -3.4834150584 C 1.3420523469 -2.0490338692 -2.8298215834 C 1.8484261199 -2.7745094343 -1.9685068019 C 2.0381381305 -3.3057513114 -0.7475012621 C 1.9895450207 -3.3270303468 0.5033425301 C 1.5151025819 -3.1297647576 1.7573416714 C 0.9571197784 -2.4882356513 2.6221979606 18 # ORCA AIMD Position Step 1484, t=1484.00 fs, E_Pot=-685.23918381 Hartree, Unit is Angstrom C 0.1741245111 -1.5307350149 3.2213871043 C -0.4398483835 -0.5047615242 3.4052426438 C -1.1346886264 0.6250288315 3.1150193852 C -1.7686874522 1.5091059221 2.5951838762 C -2.0854710235 2.3574563909 1.6126745425 C -2.1646545306 3.0267050806 0.5852408420 C -1.8405705405 3.3642934763 -0.7215715275 C -1.3924666508 3.0694913696 -1.8175217834 C -0.8351538264 2.2594091217 -2.7826053852 C -0.3198005254 1.2790207312 -3.3344912535 C 0.2416542046 0.0656115161 -3.6336790484 C 0.7555391503 -1.0242355276 -3.4827745334 C 1.3395012839 -2.0486700954 -2.8346500837 C 1.8485821331 -2.7711138462 -1.9644985364 C 2.0375444305 -3.3091277310 -0.7456456715 C 1.9859966392 -3.3288242485 0.4960517420 C 1.5090975136 -3.1322596819 1.7532976281 C 0.9549126019 -2.4953616404 2.6226207607 18 # ORCA AIMD Position Step 1485, t=1485.00 fs, E_Pot=-685.23886752 Hartree, Unit is Angstrom C 0.1734381511 -1.5369603656 3.2185861676 C -0.4393429254 -0.5092319040 3.3964913028 C -1.1376713080 0.6264154102 3.1093286528 C -1.7603309470 1.5082186359 2.5913837996 C -2.0863425274 2.3619428061 1.6170894317 C -2.1669894412 3.0167145504 0.5892119404 C -1.8401345715 3.3681464925 -0.7227354618 C -1.3876261151 3.0788315550 -1.8157946411 C -0.8309973816 2.2670250240 -2.7735094274 C -0.3223195181 1.2825689825 -3.3288064482 C 0.2501797874 0.0657604269 -3.6309274179 C 0.7542598513 -1.0243547525 -3.4819823343 C 1.3378990487 -2.0495333002 -2.8384339454 C 1.8477766964 -2.7667681168 -1.9618620411 C 2.0370138934 -3.3123208406 -0.7417186934 C 1.9822628180 -3.3310281006 0.4871782373 C 1.5035265987 -3.1346200696 1.7486610602 C 0.9518752963 -2.5017429356 2.6237740800 18 # ORCA AIMD Position Step 1486, t=1486.00 fs, E_Pot=-685.23836833 Hartree, Unit is Angstrom C 0.1736053142 -1.5440015898 3.2155167004 C -0.4392881090 -0.5131424423 3.3875699308 C -1.1399922856 0.6262196570 3.1046883572 C -1.7522092288 1.5079525704 2.5872368642 C -2.0876439405 2.3675454484 1.6205635104 C -2.1687867095 3.0069004300 0.5924666410 C -1.8400219732 3.3712655613 -0.7228628369 C -1.3826286014 3.0876679811 -1.8143727636 C -0.8263118791 2.2736271736 -2.7648684939 C -0.3252770721 1.2868559867 -3.3226514249 C 0.2580299023 0.0672691037 -3.6279503508 C 0.7531943083 -1.0245525827 -3.4810590859 C 1.3373810993 -2.0518218073 -2.8409445396 C 1.8459503746 -2.7614454903 -1.9606784980 C 2.0365633975 -3.3152338965 -0.7366642984 C 1.9782530030 -3.3336493032 0.4776841427 C 1.4983881378 -3.1368208204 1.7434469785 C 0.9481506145 -2.5075412859 2.6254607544 18 # ORCA AIMD Position Step 1487, t=1487.00 fs, E_Pot=-685.23775314 Hartree, Unit is Angstrom C 0.1743979649 -1.5515461082 3.2122982734 C -0.4396381970 -0.5165805577 3.3784594049 C -1.1413646711 0.6240341757 3.1012858402 C -1.7445527910 1.5086100429 2.5826025995 C -2.0893369399 2.3739542703 1.6235106729 C -2.1700379807 2.9976610137 0.5943888040 C -1.8402942156 3.3736237218 -0.7217630877 C -1.3775360929 3.0960598165 -1.8131411021 C -0.8210285915 2.2790856119 -2.7568518837 C -0.3285421940 1.2917437227 -3.3160482478 C 0.2650159389 0.0704386203 -3.6247202615 C 0.7523849329 -1.0248946591 -3.4800186516 C 1.3379424834 -2.0555192157 -2.8421739728 C 1.8431661931 -2.7553134765 -1.9607578197 C 2.0362148309 -3.3177347932 -0.7316928584 C 1.9738608385 -3.3366941510 0.4687101019 C 1.4936244659 -3.1387831029 1.7377638669 C 0.9439708274 -2.5130187289 2.6273689913 18 # ORCA AIMD Position Step 1488, t=1488.00 fs, E_Pot=-685.23724216 Hartree, Unit is Angstrom C 0.1755272848 -1.5591902062 3.2090742754 C -0.4402646737 -0.5197741802 3.3691493718 C -1.1416999591 0.6197468349 3.0991515604 C -1.7374476701 1.5102922453 2.5774574906 C -2.0913679463 2.3808456706 1.6263742226 C -2.1707568968 2.9893684497 0.5944253842 C -1.8409545533 3.3751846506 -0.7194087550 C -1.3724330421 3.1040723606 -1.8119224430 C -0.8151610796 2.2834231552 -2.7495240574 C -0.3319348805 1.2970022442 -3.3090838108 C 0.2710456277 0.0753656531 -3.6211921299 C 0.7518277206 -1.0253420048 -3.4788682494 C 1.3394331314 -2.0603881502 -2.8423468355 C 1.8396057228 -2.7487143282 -1.9616723766 C 2.0359938476 -3.3196786579 -0.7280857734 C 1.9689819394 -3.3401680421 0.4614003861 C 1.4891401784 -3.1404018323 1.7317909162 C 0.9396132462 -2.5184868406 2.6291301525 18 # ORCA AIMD Position Step 1489, t=1489.00 fs, E_Pot=-685.23714067 Hartree, Unit is Angstrom C 0.1766956917 -1.5665156390 3.2059876929 C -0.4409911616 -0.5230321089 3.3596468193 C -1.1411164304 0.6135654127 3.0981485856 C -1.7308195194 1.5128550875 2.5719269768 C -2.0936829172 2.3879512969 1.6295172585 C -2.1709726583 2.9823125232 0.5921855047 C -1.8419503377 3.3759110407 -0.7159258301 C -1.3674161828 3.1117616134 -1.8105047872 C -0.8088057408 2.2868145518 -2.7428414777 C -0.3352351032 1.3023195916 -3.3019055447 C 0.2761209622 0.0819377369 -3.6173068119 C 0.7514735918 -1.0257468083 -3.4776088149 C 1.3415716244 -2.0659932474 -2.8419030062 C 1.8355509445 -2.7421241422 -1.9628194658 C 2.0359233008 -3.3209349249 -0.7269335773 C 1.9635366576 -3.3440735439 0.4566710555 C 1.4848260901 -3.1415763473 1.7257460436 C 0.9353504818 -2.5242462411 2.6303855747 18 # ORCA AIMD Position Step 1490, t=1490.00 fs, E_Pot=-685.23761640 Hartree, Unit is Angstrom C 0.1776512748 -1.5731683143 3.2031584868 C -0.4416337822 -0.5266742008 3.3499815103 C -1.1399008144 0.6059716074 3.0980012289 C -1.7244629735 1.5159363440 2.5662695474 C -2.0962372332 2.3951105152 1.6331312176 C -2.1707250393 2.9766518619 0.5875337835 C -1.8431845413 3.3757762813 -0.7115695417 C -1.3625800224 3.1191599607 -1.8086765255 C -0.8021317461 2.2895642133 -2.7366660430 C -0.3381978711 1.3073259590 -3.2947085637 C 0.2803208544 0.0898622662 -3.6130007758 C 0.7512391623 -1.0258726123 -3.4762356254 C 1.3439829021 -2.0717574773 -2.8414392501 C 1.8313480015 -2.7360872626 -1.9635157143 C 2.0360125741 -3.3214129994 -0.7288656924 C 1.9574953182 -3.3484072608 0.4549696940 C 1.4805821008 -3.1422374729 1.7198541111 C 0.9314022038 -2.5305290464 2.6308493359 18 # ORCA AIMD Position Step 1491, t=1491.00 fs, E_Pot=-685.23849322 Hartree, Unit is Angstrom C 0.1782322890 -1.5789265243 3.2006632908 C -0.4420398785 -0.5309643069 3.3402066075 C -1.1384352552 0.5976162522 3.0983538026 C -1.7181038523 1.5190436330 2.5608179738 C -2.0989985853 2.4022872248 1.6371894184 C -2.1700616525 2.9723879847 0.5806484412 C -1.8445319152 3.3747793747 -0.7066909541 C -1.3580014858 3.1262663995 -1.8062636513 C -0.7953572753 2.2920613268 -2.7307927147 C -0.3405782808 1.3116374569 -3.2877105369 C 0.2837760380 0.0987202009 -3.6082171114 C 0.7510242560 -1.0254328988 -3.4747387921 C 1.3462593774 -2.0770550932 -2.8416096362 C 1.8273499332 -2.7311247224 -1.9631194930 C 2.0362474664 -3.3210835349 -0.7338736546 C 1.9508965830 -3.3531549048 0.4561281567 C 1.4763357761 -3.1423674279 1.7143160469 C 0.9278966965 -2.5374533665 2.6303593396 18 # ORCA AIMD Position Step 1492, t=1492.00 fs, E_Pot=-685.23933080 Hartree, Unit is Angstrom C 0.1783944941 -1.5837436777 3.1985235171 C -0.4421196506 -0.5360578962 3.3303912880 C -1.1371111495 0.5891874742 3.0988404142 C -1.7114715024 1.5216714686 2.5558990323 C -2.1019441132 2.4095498625 1.6414660753 C -2.1690383955 2.9693702357 0.5720177311 C -1.8458554197 3.3729581660 -0.7016951921 C -1.3537259806 3.1330449446 -1.8031608706 C -0.7887135969 2.2947136048 -2.7249910257 C -0.3421635996 1.3149189459 -3.2811138597 C 0.2866423522 0.1080347155 -3.6029158372 C 0.7507317399 -1.0241396127 -3.4731025458 C 1.3480408023 -2.0813269883 -2.8429915400 C 1.8238423122 -2.7276267928 -1.9611750053 C 2.0365864569 -3.3199939769 -0.7413124404 C 1.9438500319 -3.3582890863 0.4593896567 C 1.4720552817 -3.1420105773 1.7092795462 C 0.9248475629 -2.5449998050 2.6289070020 18 # ORCA AIMD Position Step 1493, t=1493.00 fs, E_Pot=-685.23970027 Hartree, Unit is Angstrom C 0.1782113054 -1.5877536041 3.1967070057 C -0.4418660522 -0.5419693548 3.3206097338 C -1.1362578104 0.5812886549 3.0991432099 C -1.7043559006 1.5234074717 2.5517600608 C -2.1050501373 2.4170219646 1.6456108692 C -2.1677217408 2.9673319302 0.5623742280 C -1.8470255697 3.3703958069 -0.6970001098 C -1.3497579086 3.1394309204 -1.7993477506 C -0.7824017933 2.2978693027 -2.7190545308 C -0.3428066743 1.3169527970 -3.2750631015 C 0.2890764866 0.1173395225 -3.5970806188 C 0.7502850757 -1.0217488628 -3.4713045752 C 1.3490903641 -2.0841919631 -2.8459513563 C 1.8209731061 -2.7257560111 -1.9575434035 C 2.0369693474 -3.3182698068 -0.7500759495 C 1.9365193573 -3.3637708260 0.4636063039 C 1.4677550217 -3.1412742218 1.7048156402 C 0.9221547872 -2.5530183543 2.6266370371 18 # ORCA AIMD Position Step 1494, t=1494.00 fs, E_Pot=-685.23937397 Hartree, Unit is Angstrom C 0.1778564943 -1.5912456418 3.1951372211 C -0.4413583822 -0.5485706333 3.3109325416 C -1.1360962981 0.5743571577 3.0990286568 C -1.6966479803 1.5240112718 2.5485168325 C -2.1082777635 2.4248148070 1.6492529578 C -2.1661899457 2.9659453971 0.5525852523 C -1.8479365099 3.3672196089 -0.6929938730 C -1.3460557687 3.1453381007 -1.7948979014 C -0.7765583593 2.3017518904 -2.7128425871 C -0.3424493445 1.3176926738 -3.2696119788 C 0.2912153602 0.1262347528 -3.5907202473 C 0.7496443087 -1.0181009983 -3.4693137009 C 1.3493355765 -2.0855059628 -2.8505620653 C 1.8187144596 -2.7254001196 -1.9524729125 C 2.0373337542 -3.3161030993 -0.7588576765 C 1.9290905649 -3.3695544679 0.4675209965 C 1.4634964037 -3.1403184164 1.7009027600 C 0.9196230814 -2.5612558434 2.6238237182 18 # ORCA AIMD Position Step 1495, t=1495.00 fs, E_Pot=-685.23839558 Hartree, Unit is Angstrom C 0.1775596285 -1.5946008757 3.1937156735 C -0.4407483388 -0.5556166754 3.3014204441 C -1.1367217171 0.5686252061 3.0983607689 C -1.6883514508 1.5234449945 2.5461379279 C -2.1115635768 2.4329779635 1.6520909519 C -2.1645314464 2.9648779236 0.5435371844 C -1.8485181937 3.3635923544 -0.6900013930 C -1.3425369872 3.1506699527 -1.7899691499 C -0.7712330755 2.3064164966 -2.7063125638 C -0.3411334276 1.3172921002 -3.2647057619 C 0.2931663324 0.1344178821 -3.5838677991 C 0.7488121898 -1.0131398415 -3.4670902127 C 1.3488652250 -2.0853603830 -2.8566012214 C 1.8168716781 -2.7261936761 -1.9465731057 C 2.0376299172 -3.3137288644 -0.7663914393 C 1.9217391884 -3.3755932237 0.4700135026 C 1.4593814268 -3.1393378546 1.6974291441 C 0.9170046090 -2.5694083046 2.6208182595 18 # ORCA AIMD Position Step 1496, t=1496.00 fs, E_Pot=-685.23707080 Hartree, Unit is Angstrom C 0.1775544057 -1.5982130888 3.1923467946 C -0.4402310209 -0.5627944298 3.2921209155 C -1.1381071285 0.5641184677 3.0970985495 C -1.6795795757 1.5218700150 2.5444551453 C -2.1148175099 2.4414701299 1.6539545546 C -2.1628372018 2.9638395611 0.5360235854 C -1.8487450692 3.3596968061 -0.6882500587 C -1.3390867099 3.1553298963 -1.7847864269 C -0.7663860775 2.3117422680 -2.6995295039 C -0.3389934112 1.3160982484 -3.2601856572 C 0.2950016762 0.1416970240 -3.5765778113 C 0.7478360375 -1.0069203141 -3.4645882381 C 1.3478841974 -2.0840217043 -2.8636235537 C 1.8151368048 -2.7276023135 -1.9406974709 C 2.0378282495 -3.3113904783 -0.7716336931 C 1.9146039979 -3.3818439029 0.4702669307 C 1.4555365046 -3.1385388001 1.6942130891 C 0.9140499684 -2.5771802484 2.6179818227 18 # ORCA AIMD Position Step 1497, t=1497.00 fs, E_Pot=-685.23587043 Hartree, Unit is Angstrom C 0.1780242216 -1.6024059062 3.1909599987 C -0.4400035554 -0.5697900952 3.2830677061 C -1.1401243896 0.5606854189 3.0952816431 C -1.6705380032 1.5196161744 2.5431940843 C -2.1179247814 2.4501528712 1.6548333940 C -2.1611915322 2.9626204925 0.5306523383 C -1.8486441004 3.3557170910 -0.6878379432 C -1.3355687189 3.1592304176 -1.7796196002 C -0.7619023975 2.3174621302 -2.6926551817 C -0.3362321484 1.3146048400 -3.2558145801 C 0.2967586240 0.1479882332 -3.5689210912 C 0.7468031961 -0.9996018611 -3.4617589928 C 1.3466549567 -2.0818451391 -2.8710687251 C 1.8131591901 -2.7290369474 -1.9357754479 C 2.0379181970 -3.3093032481 -0.7738892909 C 1.9077686985 -3.3882677856 0.4678491644 C 1.4520896742 -3.1381131494 1.6910427673 C 0.9105611136 -2.5843404274 2.6156162292 18 # ORCA AIMD Position Step 1498, t=1498.00 fs, E_Pot=-685.23518932 Hartree, Unit is Angstrom C 0.1790573523 -1.6073597513 3.1895265692 C -0.4402257371 -0.5763534545 3.2742869743 C -1.1425748640 0.5580471978 3.0930079764 C -1.6614989665 1.5171309499 2.5420198686 C -2.1207528812 2.4587995659 1.6548736120 C -2.1596627712 2.9611158063 0.5277839871 C -1.8482944725 3.3518189708 -0.6887139833 C -1.3318436659 3.1623041221 -1.7747596073 C -0.7576126572 2.3232063062 -2.6859254402 C -0.3330948319 1.3133935837 -3.2513142943 C 0.2984429791 0.1533014121 -3.5609804684 C 0.7458327846 -0.9914347297 -3.4585597337 C 1.3454416781 -2.0792025639 -2.8783586021 C 1.8106155452 -2.7299617497 -1.9326461190 C 2.0379041616 -3.3076122222 -0.7728989832 C 1.9012587139 -3.3948336918 0.4627389585 C 1.4491403084 -3.1382065993 1.6877327134 C 0.9064398936 -2.5907733415 2.6138957523 18 # ORCA AIMD Position Step 1499, t=1499.00 fs, E_Pot=-685.23507317 Hartree, Unit is Angstrom C 0.1806210154 -1.6130679333 3.1880668764 C -0.4409905422 -0.5823421563 3.2658035570 C -1.1452240315 0.5558572148 3.0904075806 C -1.6527690290 1.5149156056 2.5405875656 C -2.1231616906 2.4671127725 1.6543639863 C -2.1582952579 2.9593400953 0.5274865367 C -1.8478228664 3.3481331325 -0.6906703555 C -1.3277863533 3.1645136085 -1.7704905694 C -0.7533246787 2.3285679576 -2.6796134609 C -0.3298285264 1.3130420060 -3.2464161160 C 0.3000294691 0.1577277349 -3.5528436668 C 0.7450657571 -0.9827372613 -3.4549596840 C 1.3444668062 -2.0764205145 -2.8849807465 C 1.8072653794 -2.7299823904 -1.9319140592 C 2.0377993875 -3.3063596648 -0.7688983935 C 1.8950435596 -3.4015186496 0.4553153778 C 1.4467374259 -3.1389024063 1.6841695516 C 0.9017153517 -2.5965035141 2.6128307404 18 # ORCA AIMD Position Step 1500, t=1500.00 fs, E_Pot=-685.23516809 Hartree, Unit is Angstrom C 0.1825532798 -1.6193257467 3.1866530191 C -0.4423011429 -0.5877528480 3.2576379518 C -1.1478456456 0.5537732826 3.0876148214 C -1.6446436919 1.5134459791 2.5385892132 C -2.1250185589 2.4747547103 1.6537180806 C -2.1571075278 2.9574182747 0.5295342210 C -1.8473879576 3.3447522898 -0.6933826531 C -1.3232956914 3.1658494152 -1.7670522545 C -0.7488587890 2.3331738058 -2.6739917591 C -0.3266524064 1.3140576539 -3.2408945029 C 0.3014709213 0.1614191570 -3.5446047908 C 0.7446498073 -0.9738724730 -3.4509455775 C 1.3438941159 -2.0737484689 -2.8905376942 C 1.8029818994 -2.7288930350 -1.9338620311 C 2.0376216930 -3.3054732817 -0.7626423672 C 1.8890407229 -3.4083096789 0.4463289981 C 1.4448613485 -3.1402124446 1.6803509613 C 0.8965510822 -2.6016953954 2.6122491866 18 # ORCA AIMD Position Step 1501, t=1501.00 fs, E_Pot=-685.23498750 Hartree, Unit is Angstrom C 0.1846022967 -1.6257876258 3.1853861270 C -0.4440900264 -0.5926941069 3.2498115289 C -1.1502532990 0.5515158834 3.0847330410 C -1.6373714276 1.5131089805 2.5357984664 C -2.1262043200 2.4813709697 1.6534341733 C -2.1560935580 2.9555764432 0.5334328297 C -1.8471587582 3.3417163675 -0.6964411377 C -1.3183080224 3.1663395969 -1.7646205841 C -0.7440761438 2.3367516478 -2.6692774237 C -0.3237068282 1.3167714880 -3.2346159299 C 0.3026874592 0.1645980705 -3.5363422308 C 0.7447367550 -0.9652208587 -3.4465173349 C 1.3437982982 -2.0713155339 -2.8947998591 C 1.7977662306 -2.7266987243 -1.9384258536 C 2.0373980063 -3.3047674552 -0.7553481927 C 1.8831210290 -3.4152177510 0.4368455278 C 1.4434335568 -3.1420917342 1.6763623070 C 0.8912073613 -2.6066184195 2.6118485551 18 # ORCA AIMD Position Step 1502, t=1502.00 fs, E_Pot=-685.23436246 Hartree, Unit is Angstrom C 0.1864674650 -1.6320342398 3.1843812008 C -0.4462406958 -0.5973505380 3.2423395721 C -1.1523348586 0.5489282395 3.0818064548 C -1.6311050032 1.5141217117 2.5321078346 C -2.1266278197 2.4866422072 1.6540322237 C -2.1552303788 2.9540946188 0.5385194894 C -1.8472822572 3.3390224778 -0.6994454372 C -1.3128099474 3.1660462319 -1.7632620262 C -0.7388994034 2.3391851486 -2.6656021742 C -0.3210357379 1.3212965908 -3.2275542719 C 0.3035859198 0.1675210875 -3.5281151340 C 0.7454604268 -0.9571343136 -3.4416874708 C 1.3441670382 -2.0691238202 -2.8977240430 C 1.7917375730 -2.7235937616 -1.9452289965 C 2.0371652972 -3.3039791693 -0.7485284918 C 1.8771257504 -3.4222805066 0.4280920680 C 1.4423287482 -3.1444600762 1.6723661993 C 0.8859941745 -2.6115977719 2.6112506576 18 # ORCA AIMD Position Step 1503, t=1503.00 fs, E_Pot=-685.23367727 Hartree, Unit is Angstrom C 0.1878633195 -1.6376689591 3.1837402700 C -0.4486264046 -0.6019213547 3.2352323499 C -1.1540623555 0.5460019779 3.0788047163 C -1.6258860880 1.5164980916 2.5275449314 C -2.1262312781 2.4903230911 1.6559716890 C -2.1544856963 2.9532602090 0.5440856301 C -1.8478565084 3.3366308863 -0.7020717620 C -1.3068447181 3.1650614273 -1.7629205044 C -0.7333318464 2.3405508065 -2.6629829758 C -0.3185672174 1.3274890266 -3.2198075916 C 0.3040673552 0.1704523301 -3.5199570706 C 0.7469262392 -0.9499000610 -3.4364775660 C 1.3448979288 -2.0670379147 -2.8994644041 C 1.7851166522 -2.7199277142 -1.9536523172 C 2.0369633684 -3.3028193635 -0.7437180410 C 1.8708949620 -3.4295554630 0.4212382099 C 1.4414048451 -3.1472321293 1.6685558684 C 0.8812041906 -2.6169432667 2.6100900779 18 # ORCA AIMD Position Step 1504, t=1504.00 fs, E_Pot=-685.23353474 Hartree, Unit is Angstrom C 0.1885754312 -1.6424001797 3.1835286247 C -0.4511448676 -0.6065611573 3.2284997824 C -1.1554829361 0.5428704718 3.0756281673 C -1.6216486882 1.5200436803 2.5222724306 C -2.1249956041 2.4922839170 1.6595566809 C -2.1538254264 2.9533155404 0.5495070786 C -1.8489129789 3.3344776471 -0.7041210973 C -1.3005170624 3.1635007061 -1.7634155127 C -0.7274685473 2.3411327751 -2.6613127185 C -0.3161150444 1.3349442243 -3.2116017773 C 0.3040450956 0.1736190628 -3.5118803852 C 0.7491952688 -0.9437056287 -3.4309200985 C 1.3458106399 -2.0647996340 -2.9003549905 C 1.7782019273 -2.7161633866 -1.9629165145 C 2.0368125523 -3.3010323856 -0.7421468733 C 1.8643126100 -3.4370954737 0.4171191800 C 1.4405313070 -3.1503413813 1.6651180363 C 0.8770563069 -2.6228795367 2.6080926193 18 # ORCA AIMD Position Step 1505, t=1505.00 fs, E_Pot=-685.23412657 Hartree, Unit is Angstrom C 0.1884987033 -1.6460983939 3.1837583993 C -0.4537406489 -0.6113375580 3.2221540928 C -1.1566943381 0.5397707034 3.0721332500 C -1.6182370934 1.5243827474 2.5165686792 C -2.1229468543 2.4925473644 1.6648530091 C -2.1532181554 2.9544119583 0.5543535682 C -1.8504135424 3.3324893311 -0.7055367322 C -1.2939895763 3.1614958146 -1.7644585576 C -0.7214955057 2.3414085488 -2.6603704221 C -0.3134025961 1.3430298702 -3.2032771505 C 0.3034690351 0.1771620447 -3.5038884131 C 0.7522667019 -0.9386090900 -3.4250633626 C 1.3466751831 -2.0620692877 -2.9008622207 C 1.7713385125 -2.7128232966 -1.9721703030 C 2.0366833826 -3.2984538083 -0.7444462305 C 1.8573564087 -3.4449142272 0.4159824424 C 1.4396116846 -3.1537548505 1.6622064576 C 0.8736542909 -2.6294899376 2.6051343261 18 # ORCA AIMD Position Step 1506, t=1506.00 fs, E_Pot=-685.23496496 Hartree, Unit is Angstrom C 0.1876560106 -1.6488217578 3.1843791515 C -0.4564214901 -0.6162027278 3.2162110342 C -1.1578097374 0.5369795910 3.0681619053 C -1.6154360632 1.5290093100 2.5107989845 C -2.1201610144 2.4913109491 1.6716329166 C -2.1526342295 2.9565862163 0.5584492783 C -1.8522601055 3.3305889070 -0.7063775658 C -1.2874739840 3.1591948562 -1.7656839814 C -0.7156629819 2.3419876279 -2.6598558010 C -0.3100974819 1.3509610447 -3.1952536717 C 0.3023393845 0.1811054842 -3.4959796896 C 0.7560680939 -0.9345169556 -3.4189776151 C 1.3472584884 -2.0585003602 -2.9014925311 C 1.7648691998 -2.7104163987 -1.9806072589 C 2.0364771886 -3.2950476604 -0.7505029165 C 1.8501242182 -3.4529626841 0.4173776309 C 1.4385990393 -3.1574797745 1.6599152584 C 0.8709680462 -2.6366957060 2.6012740408 18 # ORCA AIMD Position Step 1507, t=1507.00 fs, E_Pot=-685.23531689 Hartree, Unit is Angstrom C 0.1861857952 -1.6508014426 3.1852855493 C -0.4592561715 -0.6210042606 3.2106807312 C -1.1589251086 0.5347411987 3.0635770681 C -1.6130016187 1.5333643141 2.5053635511 C -2.1167614202 2.4889387836 1.6793983751 C -2.1520444882 2.9597600288 0.5618717555 C -1.8543200100 3.3287060175 -0.7067762100 C -1.2812026384 3.1567507263 -1.7666946865 C -0.7102358766 2.3435085821 -2.6594493063 C -0.3058696841 1.3579375747 -3.1879582823 C 0.3007176689 0.1853459077 -3.4881522891 C 0.7604570721 -0.9311843647 -3.4127515745 C 1.3473803573 -2.0538242158 -2.9026825829 C 1.7590762259 -2.7093539075 -1.9875923107 C 2.0360342698 -3.2909126608 -0.7595354624 C 1.8428166230 -3.4611302491 0.4202588841 C 1.4375026667 -3.1615672897 1.6582604529 C 0.8688359826 -2.6442666986 2.5967471822 18 # ORCA AIMD Position Step 1508, t=1508.00 fs, E_Pot=-685.23485166 Hartree, Unit is Angstrom C 0.1843029606 -1.6523875569 3.1863344276 C -0.4623603996 -0.6255191670 3.2055627476 C -1.1600917804 0.5332053592 3.0582904219 C -1.6106944256 1.5369175759 2.5006434245 C -2.1129060867 2.4859156639 1.6874670680 C -2.1514165521 2.9637689072 0.5648879595 C -1.8564585974 3.3267828949 -0.7068809796 C -1.2754009060 3.1543121274 -1.7671108098 C -0.7054281011 2.3465025589 -2.6588937871 C -0.3004572541 1.3633089377 -3.1817379991 C 0.2987219673 0.1896756426 -3.4804060758 C 0.7652388317 -0.9282501654 -3.4064846152 C 1.3469644454 -2.0479317488 -2.9046898232 C 1.7541274150 -2.7098704336 -1.9927752291 C 2.0351681483 -3.2862533352 -0.7703518590 C 1.8356858880 -3.4692682459 0.4232685925 C 1.4363868609 -3.1661098677 1.6571698347 C 0.8669937984 -2.6518661207 2.5919237171 18 # ORCA AIMD Position Step 1509, t=1509.00 fs, E_Pot=-685.23383775 Hartree, Unit is Angstrom C 0.1822459610 -1.6539693760 3.1873687995 C -0.4658678303 -0.6295042331 3.2008458896 C -1.1612999155 0.5323892180 3.0522797131 C -1.6083166562 1.5392424640 2.4969522070 C -2.1087685337 2.4827772872 1.6950914308 C -2.1507141838 2.9684060029 0.5678526298 C -1.8585652358 3.3247792984 -0.7067995585 C -1.2702652175 3.1520158703 -1.7666081573 C -0.7013418980 2.3512592516 -2.6580698655 C -0.2937270444 1.3667246659 -3.1767845727 C 0.2965081135 0.1938245309 -3.4727479464 C 0.7701928452 -0.9252943748 -3.4002806676 C 1.3460663212 -2.0409238727 -2.9075264020 C 1.7500493581 -2.7119791170 -1.9961465802 C 2.0337055862 -3.2813349126 -0.7816479992 C 1.8289769797 -3.4772180103 0.4250590910 C 1.4353589908 -3.1712301918 1.6564873029 C 0.8651250274 -2.6591111278 2.5872405441 18 # ORCA AIMD Position Step 1510, t=1510.00 fs, E_Pot=-685.23282467 Hartree, Unit is Angstrom C 0.1802221850 -1.6558891166 3.1882401248 C -0.4698915506 -0.6327543352 3.1965123205 C -1.1624749163 0.5321635746 3.0455970396 C -1.6057439738 1.5400768394 2.4944976309 C -2.1045141318 2.4800341606 1.7015764444 C -2.1498987143 2.9734653640 0.5711081515 C -1.8605722029 3.3226744647 -0.7065601247 C -1.2659489841 3.1499798260 -1.7649454959 C -0.6979343153 2.3577481846 -2.6570384688 C -0.2857125308 1.3682214734 -3.1730947256 C 0.2942470298 0.1975100246 -3.4651989307 C 0.7751031610 -0.9219082095 -3.3942420761 C 1.3448667952 -2.0331113770 -2.9109587570 C 1.7467353912 -2.7154756684 -1.9980190966 C 2.0315153927 -3.2764412750 -0.7922325895 C 1.8228836927 -3.4848301440 0.4245359336 C 1.4345471301 -3.1770604294 1.6559951823 C 0.8629204355 -2.6656369195 2.5831210968 18 # ORCA AIMD Position Step 1511, t=1511.00 fs, E_Pot=-685.23225715 Hartree, Unit is Angstrom C 0.1783618736 -1.6583706976 3.1888230317 C -0.4744887879 -0.6351563396 3.1925446455 C -1.1634817649 0.5322614945 3.0383698163 C -1.6029483577 1.5393661409 2.4933549194 C -2.1002772341 2.4781005904 1.7063727882 C -2.1489317617 2.9787742249 0.5749105655 C -1.8624612646 3.3204675890 -0.7060971051 C -1.2625568033 3.1482970065 -1.7619812357 C -0.6950230174 2.3656271994 -2.6560287149 C -0.2766146080 1.3682157496 -3.1704817256 C 0.2921015080 0.2004837029 -3.4577998090 C 0.7797861562 -0.9177603000 -3.3884656780 C 1.3436351416 -2.0249665365 -2.9145679080 C 1.7439846281 -2.7199865430 -1.9989444292 C 2.0285214500 -3.2718426503 -0.8011586552 C 1.8175261167 -3.4919727854 0.4209971375 C 1.4340686166 -3.1837136066 1.6554530845 C 0.8601373084 -2.6711552614 2.5798958624 18 # ORCA AIMD Position Step 1512, t=1512.00 fs, E_Pot=-685.23230292 Hartree, Unit is Angstrom C 0.1766875867 -1.6614688242 3.1890293390 C -0.4796284797 -0.6367329507 3.1889302576 C -1.1641422073 0.5323075044 3.0307946478 C -1.6000088347 1.5372828713 2.4934513100 C -2.0961442330 2.4772428337 1.7091456746 C -2.1477797051 2.9842099977 0.5793836655 C -1.8642633856 3.3181804484 -0.7052583614 C -1.2601358862 3.1470254363 -1.7576842136 C -0.6923273173 2.3743234140 -2.6553828895 C -0.2667724668 1.3674209317 -3.1686228981 C 0.2902080262 0.2025667183 -3.4506146999 C 0.7841128500 -0.9126512658 -3.3830364595 C 1.3426787344 -2.0170446165 -2.9178429035 C 1.7415515647 -2.7250415508 -1.9995946682 C 2.0247072499 -3.2677716547 -0.8077968573 C 1.8129416209 -3.4985352568 0.4141917548 C 1.4339926831 -3.1912489405 1.6546551496 C 0.8566536644 -2.6755062981 2.5777249675 18 # ORCA AIMD Position Step 1513, t=1513.00 fs, E_Pot=-685.23286959 Hartree, Unit is Angstrom C 0.1751090150 -1.6650574657 3.1888124062 C -0.4851808809 -0.6376585985 3.1856655240 C -1.1642597137 0.5318670533 3.0231157451 C -1.5971042261 1.5342099873 2.4945773950 C -2.0921438669 2.4775520689 1.7098041662 C -2.1464211813 2.9897095398 0.5845098489 C -1.8660444367 3.3158535928 -0.7038364923 C -1.2586735778 3.1461812064 -1.7521345532 C -0.6895315785 2.3831654996 -2.6554686481 C -0.2566037034 1.3667056084 -3.1671347866 C 0.2886594096 0.2036771020 -3.4437257622 C 0.7880259664 -0.9065471213 -3.3780223660 C 1.3422894136 -2.0098933442 -2.9202781340 C 1.7391973011 -2.7301573094 -2.0006386649 C 2.0201085836 -3.2644020130 -0.8118673296 C 1.8090904233 -3.5044342056 0.4043106773 C 1.4343100068 -3.1996449654 1.6534795298 C 0.8525002025 -2.6786907323 2.5765548398 18 # ORCA AIMD Position Step 1514, t=1514.00 fs, E_Pot=-685.23369152 Hartree, Unit is Angstrom C 0.1734405760 -1.6688574535 3.1881682972 C -0.4909262250 -0.6382481122 3.1827556205 C -1.1636565910 0.5305224540 3.0155894421 C -1.5944796565 1.5306733379 2.4964258828 C -2.0882502930 2.4789450049 1.7085023237 C -2.1448514818 2.9952694368 0.5901419996 C -1.8678866392 3.3135433618 -0.7016172126 C -1.2581003459 3.1457347587 -1.7455113295 C -0.6863492859 2.3915199295 -2.6565957960 C -0.2465369573 1.3669433749 -3.1656441988 C 0.2874956484 0.2038450107 -3.4372230326 C 0.7915468166 -0.8995871350 -3.3734665134 C 1.3427013089 -2.0039729888 -2.9214534396 C 1.7367271476 -2.7349082377 -2.0026379266 C 2.0148063411 -3.2618280416 -0.8134598598 C 1.8058633990 -3.5096276002 0.3919433188 C 1.4349181056 -3.2087873720 1.6519237744 C 0.8478640559 -2.6808779352 2.5761104939 18 # ORCA AIMD Position Step 1515, t=1515.00 fs, E_Pot=-685.23445535 Hartree, Unit is Angstrom C 0.1714424258 -1.6725023305 3.1871259266 C -0.4965882012 -0.6389091313 3.1802156278 C -1.1622090447 0.5279494091 3.0084402740 C -1.5923978163 1.5272427849 2.4986547932 C -2.0843940491 2.4811920955 1.7056021481 C -2.1430881300 3.0009474478 0.5960335458 C -1.8698663961 3.3113107119 -0.6984252410 C -1.2582980220 3.1456131439 -1.7380736849 C -0.6825768924 2.3989045643 -2.6589461810 C -0.2369419413 1.3688689442 -3.1638507440 C 0.2866913092 0.2032278450 -3.4311889799 C 0.7947775940 -0.8920711406 -3.3693851030 C 1.3440564957 -1.9995914171 -2.9210929417 C 1.7340223089 -2.7389882401 -2.0059647093 C 2.0089117021 -3.2600499137 -0.8130336160 C 1.8030980685 -3.5141267984 0.3780088519 C 1.4356332806 -3.2184853081 1.6500942925 C 0.8430548797 -2.6823741629 2.5759479921 18 # ORCA AIMD Position Step 1516, t=1516.00 fs, E_Pot=-685.23488476 Hartree, Unit is Angstrom C 0.1688740466 -1.6756236923 3.1857328574 C -0.5018772364 -0.6400788379 3.1780674590 C -1.1598801886 0.5239951145 3.0018193281 C -1.5910828884 1.5244134040 2.5009567222 C -2.0804804738 2.4839619412 1.7016188345 C -2.1411709301 3.0068528654 0.6018752644 C -1.8720344551 3.3092160413 -0.6941645960 C -1.2591159989 3.1457085843 -1.7301315081 C -0.6781275927 2.4050604217 -2.6625357368 C -0.2280780955 1.3729727895 -3.1615667881 C 0.2861544009 0.2021117881 -3.4256862839 C 0.7978905970 -0.8844284800 -3.3657661822 C 1.3463891089 -1.9968631835 -2.9191007619 C 1.7310533426 -2.7422485354 -2.0107563205 C 2.0025576778 -3.2589703398 -0.8113851282 C 1.8005930796 -3.5180068899 0.3636709772 C 1.4362218335 -3.2285005056 1.6481740184 C 0.8384461755 -2.6835648940 2.5755354040 18 # ORCA AIMD Position Step 1517, t=1517.00 fs, E_Pot=-685.23485007 Hartree, Unit is Angstrom C 0.1655515598 -1.6779395512 3.1840367862 C -0.5065321364 -0.6421588913 3.1763353586 C -1.1567442193 0.5187370963 2.9957733837 C -1.5906724837 1.5224987439 2.5031157128 C -2.0764088743 2.4868782476 1.6971527837 C -2.1391597359 3.0131265270 0.6073465094 C -1.8744040139 3.3073178354 -0.6888485543 C -1.2603865358 3.1458875642 -1.7220120540 C -0.6730470897 2.4099855472 -2.6672061266 C -0.2200646533 1.3794386397 -3.1587375564 C 0.2857396291 0.2008861011 -3.4207510398 C 0.8011018913 -0.8771583409 -3.3625758651 C 1.3496233924 -1.9956933525 -2.9155782863 C 1.7278846197 -2.7447200687 -2.0169000870 C 1.9958867094 -3.2584108560 -0.8095528342 C 1.7981285357 -3.5214028904 0.3502198175 C 1.4364365109 -3.2385811293 1.6463776638 C 0.8344076760 -2.6848417488 2.5743440803 18 # ORCA AIMD Position Step 1518, t=1518.00 fs, E_Pot=-685.23443282 Hartree, Unit is Angstrom C 0.1613968806 -1.6793308026 3.1820689813 C -0.5103659248 -0.6454458892 3.1750432031 C -1.1529847419 0.5124879854 2.9902402241 C -1.5911900120 1.5215749525 2.5050391740 C -2.0720908898 2.4895768675 1.6928077943 C -2.1371293462 3.0199157082 0.6121629271 C -1.8769435444 3.3056703001 -0.6826053813 C -1.2619441431 3.1460064280 -1.7140266187 C -0.6675147384 2.4139407270 -2.6726369178 C -0.2128669890 1.3881124831 -3.1554460604 C 0.2852776619 0.1999903730 -3.4163901587 C 0.8046355886 -0.8707604208 -3.3597589168 C 1.3535791318 -1.9957691902 -2.9108361240 C 1.7246630250 -2.7466116873 -2.0240486342 C 1.9890413057 -3.2581547748 -0.8086577380 C 1.7954901820 -3.5244863812 0.3389121829 C 1.4360614335 -3.2485011017 1.6449035108 C 0.8312386610 -2.6865316551 2.5719376894 18 # ORCA AIMD Position Step 1519, t=1519.00 fs, E_Pot=-685.23390407 Hartree, Unit is Angstrom C 0.1564757207 -1.6799011474 3.1798213767 C -0.5132992335 -0.6500712495 3.1742111430 C -1.1488645679 0.5057353998 2.9850727331 C -1.5925538310 1.5214971980 2.5067474827 C -2.0674598087 2.4917484861 1.6891121624 C -2.1351615721 3.0273440273 0.6161412587 C -1.8795771332 3.3043215513 -0.6756736996 C -1.2636419403 3.1459255233 -1.7064528072 C -0.6618299914 2.4174294411 -2.6783689721 C -0.2063049972 1.3985206552 -3.1519057023 C 0.2846060999 0.1998508446 -3.4125826940 C 0.8086865841 -0.8656548998 -3.3572558663 C 1.3579873043 -1.9965908716 -2.9053728685 C 1.7216100133 -2.7483007646 -2.0316592923 C 1.9821333774 -3.2580004716 -0.8096743027 C 1.7925080788 -3.5274246694 0.3307788519 C 1.4349381793 -3.2580855527 1.6438825399 C 0.8291195127 -2.6888344315 2.5680437153 18 # ORCA AIMD Position Step 1520, t=1520.00 fs, E_Pot=-685.23354482 Hartree, Unit is Angstrom C 0.1510079772 -1.6799907077 3.1772421587 C -0.5153806965 -0.6559646306 3.1738516699 C -1.1446839313 0.4990536032 2.9800792575 C -1.5946014958 1.5219541090 2.5083455453 C -2.0624793018 2.4931798533 1.6864462236 C -2.1333381262 3.0354765498 0.6192577613 C -1.8821886490 3.3033157087 -0.6683926829 C -1.2653652397 3.1455239382 -1.6995141219 C -0.6563797580 2.4211339215 -2.6838551128 C -0.2000881439 1.4099439271 -3.1484277461 C 0.2836175379 0.2007875910 -3.4092867432 C 0.8133740007 -0.8620954129 -3.3550148710 C 1.3625248670 -1.9975330139 -2.8998206488 C 1.7189899253 -2.7502802048 -2.0390805436 C 1.9752239943 -3.2578301809 -0.8131795598 C 1.7890899466 -3.5303306080 0.3264135272 C 1.4329839588 -3.2672246515 1.6433557960 C 0.8280899118 -2.6917963144 2.5625861369 18 # ORCA AIMD Position Step 1521, t=1521.00 fs, E_Pot=-685.23345763 Hartree, Unit is Angstrom C 0.1453485372 -1.6801429310 3.1742446144 C -0.5167870347 -0.6628496850 3.1739662771 C -1.1407351957 0.4930067180 2.9750674582 C -1.5971234248 1.5225456939 2.5099818254 C -2.0571480453 2.4937815165 1.6849958085 C -2.1317341648 3.0442889605 0.6216882789 C -1.8846335782 3.3026972280 -0.6611814608 C -1.2670371958 3.1447130790 -1.6933664308 C -0.6515860722 2.4258058281 -2.6885338212 C -0.1938738943 1.4215430055 -3.1453670429 C 0.2823044591 0.2029271930 -3.4064485583 C 0.8186999306 -0.8600985694 -3.3530003505 C 1.3668657368 -1.9979412639 -2.8948546571 C 1.7170615179 -2.7530689840 -2.0456743392 C 1.9683165265 -3.2576661102 -0.8191683353 C 1.7852415324 -3.5332232010 0.3258202047 C 1.4302026209 -3.2758818559 1.6432707748 C 0.8280468925 -2.6953108778 2.5556911582 18 # ORCA AIMD Position Step 1522, t=1522.00 fs, E_Pot=-685.23358816 Hartree, Unit is Angstrom C 0.1399438203 -1.6810347639 3.1707185629 C -0.5178022873 -0.6702707925 3.1745427966 C -1.1372555346 0.4880447021 2.9698868405 C -1.5999045229 1.5228731982 2.5118060990 C -2.0514981150 2.4935907827 1.6847449250 C -2.1304108403 3.0536649775 0.6237915736 C -1.8867571535 3.3025084742 -0.6544909816 C -1.2686198733 3.1434438878 -1.6880994625 C -0.6478314222 2.4321196365 -2.6919128912 C -0.1873414833 1.4325244585 -3.1430525015 C 0.2807713275 0.2061773975 -3.4040105531 C 0.8245383296 -0.8594274372 -3.3512020169 C 1.3707414397 -1.9972604053 -2.8910637183 C 1.7160258762 -2.7571017067 -2.0509548353 C 1.9613629055 -3.2576795181 -0.8270341925 C 1.7810619354 -3.5360231499 0.3284225127 C 1.4266837793 -3.2840946731 1.6434787642 C 0.8287609629 -2.6991396435 2.5476707706 18 # ORCA AIMD Position Step 1523, t=1523.00 fs, E_Pot=-685.23388472 Hartree, Unit is Angstrom C 0.1352586627 -1.6833638623 3.1665488003 C -0.5187672927 -0.6776715641 3.1755550776 C -1.1343949474 0.4844340760 2.9644562964 C -1.6027599292 1.5226147609 2.5139346625 C -2.0455879331 2.4927498021 1.6855109606 C -2.1294092148 3.0634154004 0.6260476178 C -1.8884173904 3.3027870297 -0.6487436746 C -1.2701088287 3.1417095474 -1.6837443611 C -0.6453760265 2.4405106873 -2.6936577991 C -0.1802714166 1.4423199551 -3.1417106289 C 0.2792187725 0.2102550685 -3.4019189337 C 0.8306534895 -0.8596306675 -3.3496369011 C 1.3739984504 -1.9951615395 -2.8888206781 C 1.7159761849 -2.7626134523 -2.0547178353 C 1.9542878467 -3.2581567493 -0.8357153178 C 1.7767144096 -3.5385841456 0.3332229092 C 1.4225926992 -3.2919696851 1.6437477248 C 0.8299088644 -2.7029517847 2.5389806213 18 # ORCA AIMD Position Step 1524, t=1524.00 fs, E_Pot=-685.23435250 Hartree, Unit is Angstrom C 0.1316850883 -1.6877091517 3.1616346895 C -0.5200038822 -0.6845136461 3.1769641220 C -1.1322011843 0.4822263159 2.9587771927 C -1.6055617937 1.5215807419 2.5164264548 C -2.0394917979 2.4914657094 1.6870108838 C -2.1287467490 3.0733126761 0.6289578876 C -1.8895061342 3.3035634482 -0.6442650703 C -1.2715249055 3.1395440883 -1.6802859262 C -0.6442932523 2.4510519674 -2.6936565590 C -0.1726050625 1.4507131785 -3.1414100517 C 0.2779019262 0.2147653484 -3.4001296246 C 0.8367434849 -0.8601285643 -3.3483453394 C 1.3766285109 -1.9916225399 -2.8882017600 C 1.7168736721 -2.7695671438 -2.0571043541 C 1.9470190774 -3.2594362884 -0.8439411938 C 1.7723859309 -3.5407440400 0.3390461742 C 1.4181486814 -3.2996662241 1.6437903110 C 0.8311187987 -2.7063771070 2.5301573463 18 # ORCA AIMD Position Step 1525, t=1525.00 fs, E_Pot=-685.23500705 Hartree, Unit is Angstrom C 0.1294529659 -1.6943942835 3.1559092379 C -0.5217330561 -0.6904062461 3.1787189941 C -1.1306214090 0.4812599632 2.9529330008 C -1.6082548478 1.5197434871 2.5192698729 C -2.0332880620 2.4899636419 1.6889365409 C -2.1284151259 3.0831326487 0.6329378625 C -1.8899678370 3.3048581539 -0.6412221967 C -1.2729048270 3.1370181893 -1.6776767025 C -0.6444468121 2.4634186766 -2.6920394310 C -0.1644612655 1.4578687193 -3.1420484891 C 0.2770778859 0.2193014023 -3.3986106046 C 0.8424951295 -0.8603189548 -3.3473823757 C 1.3787609501 -1.9869282359 -2.8889880917 C 1.7185604223 -2.7776581003 -2.0585636143 C 1.9395076561 -3.2618406929 -0.8504904484 C 1.7682510404 -3.5423693899 0.3447721713 C 1.4135907324 -3.3073684593 1.6433083232 C 0.8320269876 -2.7090666581 2.5217412245 18 # ORCA AIMD Position Step 1526, t=1526.00 fs, E_Pot=-685.23578586 Hartree, Unit is Angstrom C 0.1285686641 -1.7033931539 3.1493581044 C -0.5240153401 -0.6952039312 3.1807560500 C -1.1295173576 0.4811917121 2.9470783951 C -1.6108577263 1.5172373580 2.5223826590 C -2.0270502385 2.4884434264 1.6910182021 C -2.1283776446 3.0926903615 0.6382320813 C -1.8898138121 3.3066770261 -0.6395886521 C -1.2742972260 3.1342359836 -1.6758458325 C -0.6455118592 2.4769565398 -2.6891479045 C -0.1561033365 1.4642531508 -3.1433863602 C 0.2769599952 0.2235367659 -3.3973408472 C 0.8476321458 -0.8596750544 -3.3468055096 C 1.3806240768 -1.9815909843 -2.8907426272 C 1.7207999278 -2.7863937422 -2.0597246198 C 1.9317359327 -3.2656162322 -0.8544025192 C 1.7644453909 -3.5433851018 0.3495032089 C 1.4091368847 -3.3152445532 1.6420518310 C 0.8323375729 -2.7107598671 2.5141875049 18 # ORCA AIMD Position Step 1527, t=1527.00 fs, E_Pot=-685.23655797 Hartree, Unit is Angstrom C 0.1288005726 -1.7143110420 3.1420328071 C -0.5267355620 -0.6990344983 3.1829986281 C -1.1286896852 0.4815506749 2.9414162959 C -1.6134520544 1.5143309897 2.5256270382 C -2.0208395827 2.4870542460 1.6930654040 C -2.1285754917 3.1018622040 0.6448706142 C -1.8891168875 3.3090129908 -0.6391406992 C -1.2757588476 3.1313289724 -1.6747005927 C -0.6470419757 2.4908151296 -2.6854702502 C -0.1478726025 1.4704856968 -3.1451100888 C 0.2776848392 0.2272899486 -3.3963070249 C 0.8519560330 -0.8578191052 -3.3466622063 C 1.3824841106 -1.9762273091 -2.8929275238 C 1.7233366091 -2.7952128144 -2.0612253317 C 1.9237116996 -3.2708927090 -0.8551256222 C 1.7610560840 -3.5437843244 0.3526566102 C 1.4049382376 -3.3234052384 1.6398810699 C 0.8318811467 -2.7113459450 2.5077844917 18 # ORCA AIMD Position Step 1528, t=1528.00 fs, E_Pot=-685.23710885 Hartree, Unit is Angstrom C 0.1297170875 -1.7264455493 3.1340589215 C -0.5296378630 -0.7022522024 3.1853584430 C -1.1279123897 0.4818121892 2.9361671101 C -1.6161570407 1.5113692903 2.5288376056 C -2.0147037611 2.4858846575 1.6949782123 C -2.1289331727 3.1105927482 0.6526794145 C -1.8879983461 3.3118476108 -0.6394972226 C -1.2773564487 3.1284500464 -1.6741254926 C -0.6485417315 2.5040980190 -2.6815625832 C -0.1401154238 1.4771847090 -3.1468997495 C 0.2792998609 0.2305515054 -3.3954987644 C 0.8553672841 -0.8545622339 -3.3469786342 C 1.3845901472 -1.9714333781 -2.8950135816 C 1.7259434541 -2.8036004655 -2.0635624776 C 1.9154596936 -3.2776629749 -0.8525938628 C 1.7581183723 -3.5436258297 0.3539949127 C 1.4010483603 -3.3318703332 1.6368124925 C 0.8306542544 -2.7109076632 2.5025958600 18 # ORCA AIMD Position Step 1529, t=1529.00 fs, E_Pot=-685.23720796 Hartree, Unit is Angstrom C 0.1307597148 -1.7389050616 3.1256328681 C -0.5323911123 -0.7053400067 3.1877405747 C -1.1269740490 0.4814856678 2.9315332139 C -1.6190921661 1.5086918582 2.5318593685 C -2.0086780371 2.4849692993 1.6967377684 C -2.1293692006 3.1188883517 0.6613294087 C -1.8866017075 3.3151536754 -0.6401915304 C -1.2791698332 3.1257648754 -1.6739781982 C -0.6495362258 2.5159895438 -2.6779746842 C -0.1331260284 1.4848511020 -3.1484816032 C 0.2817691217 0.2334757433 -3.3949045365 C 0.8578706794 -0.8499126738 -3.3477522675 C 1.3871322747 -1.9676877407 -2.8965610798 C 1.7284517162 -2.8111668051 -2.0670029680 C 1.9070176549 -3.2857857724 -0.8472344112 C 1.7556192231 -3.5430263567 0.3536166433 C 1.3974137029 -3.3405568542 1.6330298581 C 0.8288278161 -2.7097309951 2.4984479712 18 # ORCA AIMD Position Step 1530, t=1530.00 fs, E_Pot=-685.23672982 Hartree, Unit is Angstrom C 0.1313281410 -1.7507433130 3.1170052416 C -0.5346609643 -0.7088007522 3.1900491470 C -1.1257160067 0.4801965069 2.9276662804 C -1.6223373990 1.5065439346 2.5345881968 C -2.0027904529 2.4843101838 1.6983776869 C -2.1298061932 3.1268001962 0.6704127435 C -1.8850651156 3.3188994231 -0.6407504978 C -1.2812914100 3.1234432149 -1.6740917531 C -0.6496240212 2.5258393068 -2.6751893079 C -0.1271089263 1.4937971413 -3.1496625511 C 0.2849898650 0.2363525157 -3.3945093750 C 0.8595626311 -0.8440513596 -3.3489512335 C 1.3902212517 -1.9652974190 -2.8972630930 C 1.7307598122 -2.8176822857 -2.0715648029 C 1.8984379118 -3.2950081376 -0.8399117253 C 1.7535039449 -3.5421524525 0.3519162117 C 1.3938925628 -3.3492941815 1.6288588156 C 0.8267155824 -2.7082714902 2.4949717824 18 # ORCA AIMD Position Step 1531, t=1531.00 fs, E_Pot=-685.23579409 Hartree, Unit is Angstrom C 0.1308635947 -1.7610921355 3.1084519425 C -0.5361716952 -0.7130592943 3.1921951547 C -1.1240605504 0.4777389754 2.9246477846 C -1.6259013167 1.5050097514 2.5369991917 C -1.9970672481 2.4839010564 1.6999472957 C -2.1301747255 3.1344066224 0.6795086908 C -1.8835037986 3.3230472746 -0.6407557211 C -1.2838150123 3.1216401162 -1.6742962113 C -0.6485223648 2.5332273617 -2.6735589010 C -0.1221596663 1.5041199386 -3.1503491142 C 0.2888142150 0.2395621032 -3.3942947481 C 0.8606187902 -0.8373070958 -3.3505119911 C 1.3938784256 -1.9643699753 -2.8969659618 C 1.7328264774 -2.8230771675 -2.0770510085 C 1.8897874491 -3.3050020740 -0.8318212796 C 1.7516879553 -3.5412054421 0.3495281748 C 1.3902957815 -3.3578653471 1.6247005837 C 0.8247101524 -2.7070763937 2.4916917385 18 # ORCA AIMD Position Step 1532, t=1532.00 fs, E_Pot=-685.23479142 Hartree, Unit is Angstrom C 0.1289268871 -1.7692746614 3.1002334296 C -0.5367483589 -0.7183972735 3.1941047424 C -1.1220279817 0.4741090595 2.9224801860 C -1.6297034356 1.5039796333 2.5391574048 C -1.9915363775 2.4837437356 1.7014882350 C -2.1304193248 3.1417931010 0.6882446129 C -1.8819900824 3.3275551164 -0.6398976619 C -1.2868243333 3.1204822359 -1.6744374968 C -0.6461039373 2.5380017707 -2.6732586640 C -0.1182553414 1.5156902122 -3.1505571213 C 0.2930784538 0.2435163832 -3.3942391626 C 0.8612624733 -0.8300968470 -3.3523459396 C 1.3980402695 -1.9648151913 -2.8956707609 C 1.7346601431 -2.8274240465 -2.0831123204 C 1.8811475949 -3.3154147819 -0.8243211650 C 1.7500733050 -3.5404039475 0.3472215565 C 1.3864289193 -3.3660486801 1.6209664506 C 0.8232025409 -2.7066888569 2.4881291807 18 # ORCA AIMD Position Step 1533, t=1533.00 fs, E_Pot=-685.23420966 Hartree, Unit is Angstrom C 0.1252621753 -1.7748986259 3.0925501933 C -0.5363406705 -0.7249042753 3.1957230699 C -1.1197269445 0.4694836788 2.9210981214 C -1.6335809361 1.5031684805 2.5412038081 C -1.9862297775 2.4838594055 1.7030166112 C -2.1304986037 3.1490319133 0.6963320509 C -1.8805500735 3.3323771018 -0.6379933157 C -1.2903750948 3.1200533378 -1.6744044485 C -0.6424238677 2.5403027638 -2.6742531168 C -0.1152515569 1.5281501525 -3.1504151277 C 0.2976289881 0.2486006670 -3.3943194425 C 0.8617334956 -0.8228685098 -3.3543468735 C 1.4025683543 -1.9663632405 -2.8935229946 C 1.7363067742 -2.8309119971 -2.0893095374 C 1.8726053543 -3.3259159302 -0.8187317046 C 1.7485704139 -3.5399594578 0.3457568329 C 1.3821370013 -3.3736613271 1.6180082517 C 0.8224934985 -2.7075398546 2.4839155245 18 # ORCA AIMD Position Step 1534, t=1534.00 fs, E_Pot=-685.23425697 Hartree, Unit is Angstrom C 0.1198497428 -1.7779240990 3.0855059509 C -0.5350372019 -0.7324486662 3.1970186755 C -1.1173295222 0.4641674340 2.9203912679 C -1.6373137755 1.5021778187 2.5433211767 C -1.9811842297 2.4842831056 1.7045219760 C -2.1303823885 3.1561687806 0.7035817377 C -1.8791705928 3.3374629576 -0.6349838926 C -1.2944769566 3.1203871372 -1.6741488791 C -0.6377337553 2.5405677698 -2.6762846177 C -0.1128847810 1.5409224891 -3.1501617872 C 0.3023476285 0.2551102687 -3.3945127920 C 0.8622550189 -0.8160382178 -3.3563969577 C 1.4072636606 -1.9685993206 -2.8907891397 C 1.7378371569 -2.8338129277 -2.0951704746 C 1.8642445410 -3.3362386400 -0.8161192551 C 1.7471189298 -3.5400495150 0.3457107394 C 1.3773351099 -3.3805924807 1.6160645286 C 0.8227210944 -2.7098561346 2.4788826776 18 # ORCA AIMD Position Step 1535, t=1535.00 fs, E_Pot=-685.23466611 Hartree, Unit is Angstrom C 0.1129345908 -1.7786991619 3.0790853978 C -0.5330756448 -0.7406600635 3.1979860515 C -1.1150386253 0.4585263611 2.9202315313 C -1.6406617388 1.5005743651 2.5456961889 C -1.9764370077 2.4850581034 1.7059715135 C -2.1300496426 3.1632144650 0.7099022862 C -1.8778001927 3.3427558190 -0.6309253866 C -1.2990989116 3.1214709914 -1.6736752535 C -0.6324663572 2.5395047958 -2.6788950446 C -0.1107876808 1.5532421189 -3.1501327970 C 0.3071781512 0.2631917025 -3.3947973983 C 0.8629957424 -0.8099204365 -3.3583789564 C 1.4118927721 -1.9710181472 -2.8878181024 C 1.7393353009 -2.8364445029 -2.1002426697 C 1.8561222249 -3.3462204743 -0.8170751638 C 1.7457100945 -3.5407851446 0.3472830018 C 1.3720344324 -3.3868283069 1.6152226209 C 0.8238182774 -2.7136060210 2.4731175675 18 # ORCA AIMD Position Step 1536, t=1536.00 fs, E_Pot=-685.23480060 Hartree, Unit is Angstrom C 0.1050062945 -1.7779333479 3.0731583531 C -0.5308306050 -0.7489448340 3.1986488060 C -1.1130495453 0.4529136061 2.9204987378 C -1.6434064797 1.4979815849 2.5484739927 C -1.9720186199 2.4862131814 1.7073324154 C -2.1294858838 3.1701474017 0.7152951855 C -1.8763643505 3.3481993127 -0.6259650517 C -1.3041726415 3.1232538834 -1.6730304523 C -0.6271808707 2.5380032221 -2.6814911431 C -0.1085305064 1.5642550650 -3.1507199105 C 0.3121445634 0.2727972015 -3.3951565014 C 0.8640494326 -0.8046780508 -3.3601842581 C 1.4162178574 -1.9730958878 -2.8849833836 C 1.7408798226 -2.8391139887 -2.1041569372 C 1.8482611667 -3.3558186560 -0.8215987300 C 1.7443891051 -3.5422020828 0.3502014940 C 1.3663455527 -3.3924673978 1.6153983485 C 0.8255131422 -2.7184991997 2.4669624184 18 # ORCA AIMD Position Step 1537, t=1537.00 fs, E_Pot=-685.23422722 Hartree, Unit is Angstrom C 0.0967237297 -1.7765936038 3.0675092011 C -0.5287743464 -0.7565518251 3.1990585380 C -1.1115197827 0.4476085701 2.9211014653 C -1.6453887755 1.4941536395 2.5517247338 C -1.9679436834 2.4877438985 1.7085940607 C -2.1286811774 3.1769225281 0.7198401485 C -1.8747762313 3.3537429783 -0.6203125214 C -1.3096097582 3.1256632827 -1.6722795271 C -0.6224680373 2.5369833826 -2.6834479155 C -0.1056932969 1.5731719746 -3.1523041573 C 0.3173583253 0.2836747741 -3.3955820599 C 0.8654282707 -0.8003021104 -3.3617220434 C 1.4200328485 -1.9743711222 -2.8826140039 C 1.7425238208 -2.8420555321 -2.1066887268 C 1.8406496366 -3.3651033763 -0.8291295546 C 1.7432410802 -3.5442715668 0.3537671201 C 1.3604684519 -3.3977200876 1.6163399213 C 0.8273744975 -2.7240443522 2.4609605097 18 # ORCA AIMD Position Step 1538, t=1538.00 fs, E_Pot=-685.23318642 Hartree, Unit is Angstrom C 0.0887934244 -1.7757308315 3.0618868589 C -0.5274011376 -0.7626906748 3.1992867156 C -1.1105498195 0.4427794356 2.9219900065 C -1.6465321793 1.4890231357 2.5554236514 C -1.9642077473 2.4895996836 1.7097848127 C -2.1276274537 3.1834809691 0.7236726669 C -1.8729491170 3.3593486062 -0.6142069036 C -1.3153177182 3.1286209985 -1.6714831874 C -0.6188326957 2.5372059513 -2.6842318713 C -0.1019607195 1.5794517710 -3.1551690523 C 0.3230067680 0.2953927032 -3.3960789009 C 0.8670775560 -0.7966314767 -3.3629225435 C 1.4231901058 -1.9745155657 -2.8809350865 C 1.7442780346 -2.8453750411 -2.1078011911 C 1.8332546171 -3.3742265947 -0.8387177438 C 1.7423638623 -3.5469276309 0.3570278941 C 1.3546646381 -3.4028822899 1.6176611750 C 0.8288915302 -2.7296468474 2.4557610200 18 # ORCA AIMD Position Step 1539, t=1539.00 fs, E_Pot=-685.23243016 Hartree, Unit is Angstrom C 0.0818312343 -1.7762720300 3.0560623720 C -0.5271299424 -0.7666930018 3.1994090201 C -1.1101766701 0.4384752367 2.9231594824 C -1.6468533139 1.4827198995 2.5594494318 C -1.9607865787 2.4916763985 1.7109760855 C -2.1263175357 3.1897585988 0.7269592948 C -1.8708049323 3.3649890909 -0.6078901482 C -1.3212113070 3.1320572446 -1.6706852100 C -0.6165887315 2.5390956491 -2.6835060694 C -0.0972142479 1.5829644883 -3.1594193933 C 0.3293269367 0.3073896062 -3.3966678460 C 0.8689030027 -0.7934106776 -3.3637355295 C 1.4256139168 -1.9733734157 -2.8800326956 C 1.7461003694 -2.8490150177 -2.1076576191 C 1.8260403655 -3.3833795252 -0.8492471342 C 1.7418409565 -3.5500932478 0.3590009842 C 1.3492170853 -3.4082811266 1.6189037581 C 0.8295680562 -2.7347254372 2.4519998335 18 # ORCA AIMD Position Step 1540, t=1540.00 fs, E_Pot=-685.23259378 Hartree, Unit is Angstrom C 0.0762396705 -1.7788109756 3.0498886139 C -0.5282000896 -0.7681845852 3.1994841299 C -1.1103819463 0.4346377296 2.9246463598 C -1.6464544668 1.4755651231 2.5635875659 C -1.9576440052 2.4938235022 1.7122781098 C -2.1247429500 3.1956842099 0.7298742937 C -1.8682868939 3.3706472077 -0.6015853892 C -1.3272114231 3.1359122148 -1.6699123008 C -0.6158008331 2.5426480905 -2.6811891724 C -0.0915839714 1.5840645198 -3.1649348624 C 0.3365665747 0.3190352299 -3.3973841222 C 0.8708030598 -0.7903592808 -3.3641293204 C 1.4272971369 -1.9709623660 -2.8798507866 C 1.7478993238 -2.8527574931 -2.1065967796 C 1.8189920273 -3.3927394943 -0.8596462096 C 1.7417138150 -3.5537083821 0.3588799910 C 1.3443735868 -3.4141928972 1.6196291245 C 0.8290186997 -2.7388336978 2.4501632945 18 # ORCA AIMD Position Step 1541, t=1541.00 fs, E_Pot=-685.23358937 Hartree, Unit is Angstrom C 0.0721130721 -1.7834591386 3.0433396028 C -0.5305958477 -0.7672163085 3.1995337224 C -1.1110998180 0.4311325880 2.9265120477 C -1.6455147005 1.4680433554 2.5675585772 C -1.9547366157 2.4958582662 1.7138227440 C -2.1228971703 3.2011819847 0.7325812473 C -1.8653634915 3.3763107976 -0.5954801678 C -1.3332406117 3.1401318955 -1.6691804771 C -0.6162981198 2.5474564143 -2.6774473581 C -0.0854325709 1.5835378101 -3.1713815745 C 0.3449430489 0.3297045870 -3.3982753239 C 0.8727005547 -0.7872431891 -3.3640840802 C 1.4282877945 -1.9674501477 -2.8802137816 C 1.7495440645 -2.8562593034 -2.1050792846 C 1.8121167484 -3.4024476337 -0.8690422974 C 1.7419761170 -3.5577221198 0.3561695188 C 1.3402989852 -3.4207689321 1.6195053606 C 0.8270568006 -2.7417561899 2.4504822617 18 # ORCA AIMD Position Step 1542, t=1542.00 fs, E_Pot=-685.23472507 Hartree, Unit is Angstrom C 0.0692274325 -1.7898205392 3.0365243391 C -0.5340377134 -0.7642877945 3.1995373617 C -1.1122411994 0.4277899016 2.9288296042 C -1.6442626113 1.4607405261 2.5710495046 C -1.9520208458 2.4975891432 1.7157415331 C -2.1207725867 3.2061747667 0.7352261867 C -1.8620336232 3.3819728739 -0.5897095377 C -1.3392202148 3.1446653425 -1.6685069266 C -0.6177426291 2.5528462541 -2.6726273538 C -0.0792724809 1.5824330138 -3.1782835124 C 0.3546087097 0.3388666427 -3.3993926706 C 0.8745637907 -0.7839222417 -3.3635919418 C 1.4286718039 -1.9631032329 -2.8808678499 C 1.7508866369 -2.8591189780 -2.1036063921 C 1.8054468098 -3.4125814149 -0.8768749006 C 1.7425639052 -3.5621046223 0.3507597158 C 1.3370321570 -3.4279805108 1.6183765979 C 0.8237429331 -2.7435754033 2.4528527928 18 # ORCA AIMD Position Step 1543, t=1543.00 fs, E_Pot=-685.23525419 Hartree, Unit is Angstrom C 0.0671044082 -1.7971069910 3.0296621861 C -0.5380541741 -0.7602381026 3.1994435943 C -1.1137194178 0.4244549548 2.9316629924 C -1.6429413753 1.4542557729 2.5737602258 C -1.9494550788 2.4988420336 1.7181428014 C -2.1183598071 3.2105917032 0.7379355172 C -1.8583217339 3.3876322891 -0.5843461825 C -1.3450731436 3.1494661939 -1.6679159853 C -0.6197263847 2.5580542948 -2.6671579258 C -0.0736491428 1.5818355634 -3.1851244612 C 0.3656299009 0.3461736168 -3.4007814760 C 0.8764165889 -0.7803713208 -3.3626545497 C 1.4285536356 -1.9582325065 -2.8815314424 C 1.7517841077 -2.8609513835 -2.1026335518 C 1.7990279621 -3.4231495820 -0.8829549195 C 1.7433652144 -3.5668458280 0.3429256815 C 1.3344851696 -3.4356233336 1.6162731238 C 0.8193755050 -2.7446682678 2.4568478615 18 # ORCA AIMD Position Step 1544, t=1544.00 fs, E_Pot=-685.23492984 Hartree, Unit is Angstrom C 0.0651336822 -1.8043397795 3.0230366905 C -0.5420963757 -0.7560561958 3.1991904595 C -1.1154795345 0.4210402612 2.9350494077 C -1.6417668067 1.4491061237 2.5754463126 C -1.9470041905 2.4994854135 1.7210906039 C -2.1156459381 3.2143704675 0.7408196796 C -1.8542687148 3.3932931133 -0.5794043410 C -1.3507288262 3.1544954289 -1.6674394857 C -0.6218587286 2.5623794032 -2.6614588333 C -0.0690353325 1.5826638130 -3.1914404459 C 0.3779767017 0.3515261277 -3.4024714958 C 0.8783354995 -0.7766756860 -3.3612817027 C 1.4280403793 -1.9531447995 -2.8819386862 C 1.7521148505 -2.8614495207 -2.1025023272 C 1.7929105212 -3.4340934337 -0.8874682072 C 1.7442342237 -3.5719577992 0.3332707953 C 1.3324747965 -3.4433688472 1.6133683199 C 0.8144277167 -2.7456316600 2.4618056469 18 # ORCA AIMD Position Step 1545, t=1545.00 fs, E_Pot=-685.23413877 Hartree, Unit is Angstrom C 0.0627054607 -1.8105602127 3.0169412759 C -0.5456481291 -0.7526901138 3.1987252104 C -1.1175219340 0.4175676061 2.9389854706 C -1.6408882751 1.4456447515 2.5759538691 C -1.9446464912 2.4994522651 1.7245881823 C -2.1126130226 3.2174534252 0.7439784224 C -1.8499209346 3.3989612499 -0.5748558828 C -1.3561262997 3.1597222036 -1.6671106427 C -0.6238271510 2.5652770548 -2.6558785412 C -0.0657608222 1.5855343018 -3.1968793047 C 0.3915205807 0.3550972712 -3.4044714983 C 0.8804365722 -0.7730065988 -3.3594910596 C 1.4272316179 -1.9481096186 -2.8818685000 C 1.7517882525 -2.8604213949 -2.1034059665 C 1.7871438101 -3.4452956264 -0.8909219461 C 1.7450097674 -3.5774734188 0.3226318376 C 1.3307704626 -3.4508357565 1.6099108356 C 0.8094528863 -2.7471636800 2.4669591444 18 # ORCA AIMD Position Step 1546, t=1546.00 fs, E_Pot=-685.23363758 Hartree, Unit is Angstrom C 0.0593251911 -1.8150028700 3.0116263443 C -0.5483055516 -0.7509010161 3.1980163798 C -1.1199129650 0.4141884330 2.9434199302 C -1.6403611262 1.4440023532 2.5752435706 C -1.9423776716 2.4987530903 1.7285676661 C -2.1092407201 3.2197861658 0.7475061947 C -1.8453203293 3.4046371422 -0.5706592647 C -1.3612176177 3.1651249299 -1.6669511910 C -0.6254261168 2.5664017217 -2.6506621925 C -0.0639820160 1.5907073776 -3.2012257326 C 0.4060422755 0.3573056087 -3.4067678307 C 0.8828541538 -0.7695809336 -3.3573098845 C 1.4262123457 -1.9433435498 -2.8811633394 C 1.7507507177 -2.8578048461 -2.1053849195 C 1.7817723454 -3.4565944547 -0.8940320674 C 1.7455364906 -3.5834399834 0.3119505548 C 1.3291379221 -3.4576528485 1.6061662493 C 0.8049837579 -2.7499336920 2.4715651092 18 # ORCA AIMD Position Step 1547, t=1547.00 fs, E_Pot=-685.23410407 Hartree, Unit is Angstrom C 0.0547062245 -1.8172220797 3.0072555111 C -0.5498286395 -0.7511665238 3.1970574735 C -1.1227707036 0.4111656325 2.9482560849 C -1.6401425757 1.4440738199 2.5733974122 C -1.9402147759 2.4974808419 1.7328882969 C -2.1055089367 3.2213161688 0.7514841239 C -1.8405047824 3.4103105324 -0.5667687905 C -1.3659593176 3.1706830237 -1.6669738026 C -0.6265716254 2.5656213975 -2.6459373275 C -0.0636773326 1.5980862160 -3.2044024651 C 0.4212436290 0.3587593924 -3.4093271374 C 0.8857215646 -0.7666290134 -3.3547724343 C 1.4250476096 -1.9389940044 -2.8797457592 C 1.7489867897 -2.8536697070 -2.1083397112 C 1.7768363756 -3.4678027664 -0.8975837488 C 1.7456789346 -3.5899063228 0.3021463091 C 1.3273774350 -3.4635058885 1.6023699715 C 0.8014397368 -2.7544613745 2.4750109467 18 # ORCA AIMD Position Step 1548, t=1548.00 fs, E_Pot=-685.23570327 Hartree, Unit is Angstrom C 0.0488279427 -1.8171708220 3.0038749096 C -0.5501715442 -0.7536182859 3.1958670548 C -1.1262344671 0.4088243742 2.9533629009 C -1.6401048525 1.4455365293 2.5706136575 C -1.9381947254 2.4958047343 1.7373462809 C -2.1014030436 3.2220013160 0.7559641608 C -1.8355086357 3.4159565147 -0.5631447084 C -1.3703091382 3.1763695912 -1.6671776757 C -0.6273054041 2.5630218685 -2.6417095601 C -0.0646564796 1.6072523258 -3.2064653945 C 0.4367724393 0.3601632066 -3.4121007485 C 0.8891443429 -0.7643442038 -3.3519244077 C 1.4237795501 -1.9351302115 -2.8776290387 C 1.7465237257 -2.8482222411 -2.1120440240 C 1.7723698591 -3.4787278707 -0.9022625092 C 1.7453342896 -3.5969042979 0.2939659531 C 1.3253488143 -3.4681678788 1.5986965100 C 0.7990596209 -2.7610276814 2.4768881059 18 # ORCA AIMD Position Step 1549, t=1549.00 fs, E_Pot=-685.23788942 Hartree, Unit is Angstrom C 0.0419509206 -1.8152266285 3.0013971301 C -0.5494902429 -0.7580189669 3.1944874232 C -1.1304306779 0.4074850443 2.9585924312 C -1.6400598348 1.4478983127 2.5671871180 C -1.9363692294 2.4939519968 1.7417008868 C -2.0969194606 3.2218234036 0.7609604060 C -1.8303594357 3.4215365688 -0.5597684724 C -1.3742289904 3.1821505093 -1.6675439488 C -0.6277917394 2.5589002991 -2.6378614828 C -0.0665849415 1.6175405372 -3.2075940078 C 0.4522729157 0.3621844752 -3.4150299748 C 0.8931767819 -0.7628247764 -3.3488252546 C 1.4224212889 -1.9317281557 -2.8749229041 C 1.7434356711 -2.8417914942 -2.1161783117 C 1.7683950503 -3.4892035220 -0.9084856556 C 1.7444442824 -3.6044388176 0.2878369427 C 1.3229768180 -3.4715167969 1.5952453866 C 0.7978686165 -2.7696307480 2.4770339023 18 # ORCA AIMD Position Step 1550, t=1550.00 fs, E_Pot=-685.23962298 Hartree, Unit is Angstrom C 0.0345901036 -1.8121592069 2.9996122469 C -0.5481391724 -0.7637667696 3.1929818375 C -1.1354296676 0.4073717904 2.9638131478 C -1.6398011057 1.4505878122 2.5634655858 C -1.9347959617 2.4921753867 1.7457163849 C -2.0920611661 3.2208072008 0.7664106378 C -1.8250814938 3.4270023124 -0.5566187107 C -1.3776849137 3.1879852632 -1.6680384402 C -0.6283082274 2.5537425276 -2.6341583631 C -0.0690111832 1.6281123508 -3.2080787807 C 0.4674346254 0.3653577006 -3.4180516964 C 0.8978058765 -0.7620236233 -3.3455485565 C 1.4209555668 -1.9286628656 -2.8718291189 C 1.7398412915 -2.8348210736 -2.1203413072 C 1.7649186236 -3.4991077626 -0.9163179200 C 1.7429892743 -3.6124839979 0.2837857637 C 1.3202671134 -3.4735573236 1.5920077971 C 0.7976744654 -2.7799906596 2.4755424071 18 # ORCA AIMD Position Step 1551, t=1551.00 fs, E_Pot=-685.24000578 Hartree, Unit is Angstrom C 0.0274227005 -1.8090094574 2.9982278656 C -0.5466198442 -0.7699852501 3.1914323085 C -1.1412299652 0.4085705887 2.9689295424 C -1.6391440224 1.4530555910 2.5597974058 C -1.9335269557 2.4907074243 1.7492058764 C -2.0868376392 3.2190275472 0.7721779146 C -1.8196944828 3.4323069746 -0.5536677627 C -1.3806492451 3.1938310334 -1.6686188152 C -0.6292048494 2.5481486543 -2.6302854823 C -0.0714262809 1.6380776331 -3.2082792056 C 0.4820360027 0.3700064819 -3.4211034105 C 0.9029494901 -0.7617241540 -3.3421803552 C 1.4193402980 -1.9257306734 -2.8686115821 C 1.7358892842 -2.8278169845 -2.1241045974 C 1.7619290093 -3.5083836298 -0.9254653023 C 1.7409842351 -3.6209877533 0.2814542151 C 1.3173018601 -3.4744180522 1.5888575972 C 0.7981201079 -2.7916204229 2.4727238565 18 # ORCA AIMD Position Step 1552, t=1552.00 fs, E_Pot=-685.23892938 Hartree, Unit is Angstrom C 0.0211695010 -1.8069104389 2.9969231426 C -0.5454996702 -0.7756713211 3.1899295941 C -1.1477505452 0.4110024546 2.9738986742 C -1.6379601486 1.4548659049 2.5564809539 C -1.9325989619 2.4897189650 1.7520701105 C -2.0812611531 3.2166155043 0.7780388392 C -1.8142162338 3.4374096020 -0.5508707764 C -1.3831041581 3.1996486886 -1.6692343400 C -0.6308457457 2.5427352740 -2.6259058887 C -0.0733300152 1.6466092006 -3.2085693777 C 0.4959597498 0.3762231658 -3.4241245942 C 0.9084648969 -0.7615436831 -3.3388192135 C 1.4175220408 -1.9226912963 -2.8655545579 C 1.7317395376 -2.8212954276 -2.1270538612 C 1.7593995412 -3.5170310223 -0.9353655073 C 1.7384664016 -3.6298830921 0.2802018548 C 1.3142339486 -3.4743396525 1.5855494698 C 0.7987450917 -2.8039099162 2.4690495194 18 # ORCA AIMD Position Step 1553, t=1553.00 fs, E_Pot=-685.23722742 Hartree, Unit is Angstrom C 0.0164576532 -1.8068638981 2.9954087233 C -0.5452982195 -0.7799022974 3.1885523179 C -1.1548375531 0.4144279443 2.9787355494 C -1.6361994711 1.4557633088 2.5537258453 C -1.9320264243 2.4892878718 1.7543210001 C -2.0753459441 3.2137567125 0.7836888897 C -1.8086644867 3.4422773217 -0.5481658810 C -1.3850451095 3.2054074527 -1.6698232518 C -0.6335334102 2.5380158041 -2.6207401812 C -0.0743076327 1.6530627683 -3.2092650311 C 0.5091825253 0.3838956510 -3.4270579119 C 0.9141689355 -0.7609735163 -3.3355741177 C 1.4154553899 -1.9193264816 -2.8629116492 C 1.7275396778 -2.8157192946 -2.1288381935 C 1.7572927517 -3.5250914180 -0.9453206742 C 1.7354850437 -3.6390983687 0.2792530841 C 1.3112677883 -3.4736424915 1.5817446222 C 0.7990559226 -2.8162165776 2.4650780996 18 # ORCA AIMD Position Step 1554, t=1554.00 fs, E_Pot=-685.23609696 Hartree, Unit is Angstrom C 0.0136910281 -1.8095158742 2.9934817884 C -0.5463643917 -0.7820597920 3.1873394584 C -1.1622773732 0.4184700172 2.9835095583 C -1.6339004919 1.4557075877 2.5516303176 C -1.9317985171 2.4893845649 1.7560854899 C -2.0691086897 3.2106812090 0.7887597631 C -1.8030596425 3.4468848948 -0.5454788739 C -1.3864824310 3.2110869697 -1.6703114515 C -0.6374333286 2.5342900519 -2.6146478795 C -0.0741016298 1.6570792228 -3.2105499447 C 0.5217460451 0.3927641831 -3.4298502240 C 0.9198655295 -0.7594484682 -3.3325588055 C 1.4131218031 -1.9154988761 -2.8608573212 C 1.7234028750 -2.8114363586 -2.1292175504 C 1.7555660577 -3.5326268383 -0.9546283305 C 1.7320928955 -3.6485639162 0.2778444124 C 1.3086274188 -3.4726767542 1.5770647115 C 0.7985932298 -2.8279464768 2.4613707356 18 # ORCA AIMD Position Step 1555, t=1555.00 fs, E_Pot=-685.23623038 Hartree, Unit is Angstrom C 0.0129619842 -1.8149934422 2.9910646248 C -0.5487848629 -0.7819965015 3.1862684772 C -1.1698116424 0.4226472708 2.9883333204 C -1.6311877865 1.4548733499 2.5501792777 C -1.9318810458 2.4898820558 1.7575827513 C -2.0625719773 3.2076449190 0.7928527607 C -1.7974291086 3.4512124719 -0.5427324566 C -1.3874409421 3.2166749842 -1.6706141027 C -0.6425206431 2.5315786683 -2.6076869174 C -0.0726590208 1.6586409923 -3.2124247176 C 0.5337185262 0.4024879388 -3.4324544468 C 0.9253731418 -0.7564316217 -3.3298832354 C 1.4105448306 -1.9111975789 -2.8594509874 C 1.7193919453 -2.8086314575 -2.1281005658 C 1.7541770087 -3.5396996954 -0.9626829879 C 1.7283413178 -3.6582114313 0.2753425306 C 1.3065134270 -3.4717622260 1.5711713109 C 0.7969973322 -2.8386239065 2.4583988177 18 # ORCA AIMD Position Step 1556, t=1556.00 fs, E_Pot=-685.23740762 Hartree, Unit is Angstrom C 0.0140348119 -1.8228678543 2.9882146465 C -0.5523630030 -0.7800754230 3.1852521142 C -1.1771572316 0.4264199714 2.9933452482 C -1.6282546091 1.4536100660 2.5492627630 C -1.9322228818 2.4905910782 1.7590768239 C -2.0557666054 3.2048995178 0.7955899876 C -1.7918089849 3.4552448250 -0.5398559170 C -1.3879580982 3.2221636245 -1.6706424908 C -0.6485708288 2.5296269689 -2.6001235939 C -0.0701368624 1.6580624389 -3.2147001282 C 0.5451626149 0.4127091239 -3.4348319153 C 0.9305507245 -0.7515004934 -3.3276408319 C 1.4077932475 -1.9065514913 -2.8586242074 C 1.7155129314 -2.8073020322 -2.1255623315 C 1.7530874927 -3.5463565980 -0.9690504207 C 1.7242775529 -3.6679742491 0.2713262058 C 1.3050546169 -3.4711265579 1.5638571782 C 0.7940666581 -2.8479538899 2.4564508938 18 # ORCA AIMD Position Step 1557, t=1557.00 fs, E_Pot=-685.23884057 Hartree, Unit is Angstrom C 0.0164114551 -1.8322711368 2.9851000248 C -0.5566807752 -0.7770603219 3.1841576738 C -1.1840394282 0.4292569235 2.9986865301 C -1.6253281722 1.4523620856 2.5487132083 C -1.9327663813 2.4913144080 1.7608123706 C -2.0487272547 3.2026521986 0.7966820424 C -1.7862397858 3.4589743223 -0.5367943256 C -1.3880791425 3.2275474529 -1.6703164189 C -0.6552052073 2.5279778700 -2.5923811598 C -0.0668610698 1.6559144440 -3.2170408365 C 0.5561210790 0.4231136200 -3.4369575648 C 0.9353235242 -0.7444214963 -3.3258919091 C 1.4049688340 -1.9018004651 -2.8581964721 C 1.7117173825 -2.8072662070 -2.1218321496 C 1.7522657860 -3.5526212334 -0.9735208143 C 1.7199404066 -3.6777951474 0.2656321178 C 1.3042684219 -3.4708608686 1.5551136759 C 0.7897942864 -2.8558666291 2.4555647097 18 # ORCA AIMD Position Step 1558, t=1558.00 fs, E_Pot=-685.23978749 Hartree, Unit is Angstrom C 0.0194536832 -1.8421140601 2.9819521140 C -0.5612141693 -0.7739095370 3.1828396830 C -1.1902321305 0.4307167387 3.0044734999 C -1.6226231907 1.4515603009 2.5483573960 C -1.9334583732 2.4919066271 1.7629491705 C -2.0414859173 3.2010255438 0.7959911718 C -1.7807580739 3.4624046397 -0.5335169021 C -1.3878475785 3.2328203226 -1.6695793378 C -0.6619744162 2.5260883751 -2.5849475192 C -0.0632510198 1.6529032196 -3.2190415812 C 0.5666143320 0.4334799191 -3.4388240922 C 0.9397001233 -0.7351932374 -3.3246495864 C 1.4021829392 -1.8972333267 -2.8579160723 C 1.7079142192 -2.8082051861 -2.1172504923 C 1.7516871750 -3.5584946666 -0.9761347466 C 1.7153547406 -3.6876367527 0.2583644660 C 1.3040491530 -3.4709120647 1.5451451498 C 0.7843644468 -2.8625177685 2.4555146233 18 # ORCA AIMD Position Step 1559, t=1559.00 fs, E_Pot=-685.23996335 Hartree, Unit is Angstrom C 0.0225117093 -1.8513104969 2.9790140180 C -0.5654486602 -0.7715666006 3.1811712083 C -1.1955905281 0.4305218527 3.0107673688 C -1.6202964192 1.4515125027 2.5480714940 C -1.9342602239 2.4923196629 1.7655138807 C -2.0340670911 3.2000323810 0.7935707409 C -1.7753897303 3.4655530801 -0.5300257949 C -1.3872939751 3.2379686867 -1.6684113465 C -0.6684468791 2.5234456181 -2.5782799526 C -0.0597400744 1.6497474066 -3.2203046721 C 0.5766411678 0.4437033805 -3.4404433073 C 0.9437751716 -0.7240529407 -3.3238740631 C 1.3995319019 -1.8931176675 -2.8575118471 C 1.7039886642 -2.8097256252 -2.1122110867 C 1.7513358756 -3.5639542060 -0.9771766452 C 1.7105284637 -3.6974890665 0.2498743125 C 1.3041894039 -3.4711129736 1.5343273777 C 0.7781055909 -2.8682372459 2.4558622560 18 # ORCA AIMD Position Step 1560, t=1560.00 fs, E_Pot=-685.23951210 Hartree, Unit is Angstrom C 0.0250252849 -1.8589481810 2.9764998727 C -0.5689623138 -0.7708072448 3.1790620812 C -1.2000679795 0.4286068331 3.0175502630 C -1.6184163037 1.4523233914 2.5478227202 C -1.9351505772 2.4926198817 1.7683860999 C -2.0264906794 3.1995735980 0.7896717328 C -1.7701450317 3.4684493046 -0.5263663938 C -1.3864260862 3.2429626824 -1.6668380905 C -0.6742766607 2.5196566762 -2.5727324217 C -0.0567124907 1.6470815338 -3.2204982068 C 0.5861809384 0.4537934153 -3.4418441265 C 0.9477156282 -0.7114453842 -3.3234767782 C 1.3970812506 -1.8896452877 -2.8567393327 C 1.6998220965 -2.8114231700 -2.1071064776 C 1.7512060835 -3.5689555440 -0.9771360038 C 1.7054529370 -3.7073693391 0.2407113266 C 1.3044223563 -3.4712349573 1.5231333490 C 0.7714189679 -2.8734430556 2.4560509308 18 # ORCA AIMD Position Step 1561, t=1561.00 fs, E_Pot=-685.23884411 Hartree, Unit is Angstrom C 0.0265895902 -1.8643910025 2.9745650621 C -0.5714724458 -0.7721527861 3.1764663844 C -1.2037132956 0.4251278859 3.0247140985 C -1.6169538997 1.4538619468 2.5476896527 C -1.9361227355 2.4929743819 1.7713193877 C -2.0187804108 3.1994599400 0.7847157797 C -1.7650148542 3.4711314131 -0.5226385137 C -1.3852242983 3.2477487462 -1.6649296590 C -0.6792459727 2.5145032531 -2.5685119485 C -0.0544615454 1.6453954687 -3.2193927676 C 0.5952001120 0.4638452883 -3.4430670677 C 0.9517350471 -0.6979610149 -3.3233331806 C 1.3948600117 -1.8869057558 -2.8554104359 C 1.6953091847 -2.8129286046 -2.1022908982 C 1.7512998668 -3.5734398757 -0.9766370132 C 1.7001093998 -3.7173176250 0.2315462054 C 1.3044658537 -3.4710417124 1.5120583711 C 0.7647047337 -2.8785499250 2.4555106988 18 # ORCA AIMD Position Step 1562, t=1562.00 fs, E_Pot=-685.23836960 Hartree, Unit is Angstrom C 0.0269877298 -1.8673248031 2.9732883484 C -0.5728504611 -0.7758434204 3.1733809280 C -1.2066496441 0.4204200027 3.0320756614 C -1.6157992018 1.4557977174 2.5478388178 C -1.9371760944 2.4936069374 1.7739983577 C -2.0109672909 3.1994471762 0.7792457598 C -1.7599748089 3.4736473005 -0.5190016123 C -1.3836444622 3.2522492295 -1.6627925690 C -0.6832809718 2.5079611326 -2.5656660071 C -0.0531631862 1.6449994355 -3.2168786259 C 0.6036583661 0.4740023995 -3.4441584285 C 0.9560635281 -0.6842618620 -3.3232977871 C 1.3928611244 -1.8848754910 -2.8534135170 C 1.6903694952 -2.8139436966 -2.0980530445 C 1.7516259999 -3.5773441911 -0.9763413248 C 1.6944753811 -3.7273841878 0.2230706364 C 1.3040601804 -3.4703327279 1.5015587911 C 0.7582992104 -2.8838905781 2.4537466835 18 # ORCA AIMD Position Step 1563, t=1563.00 fs, E_Pot=-685.23837510 Hartree, Unit is Angstrom C 0.0262046913 -1.8677747324 2.9726614144 C -0.5731218618 -0.7818349640 3.1698432123 C -1.2090422561 0.4149342444 3.0393995861 C -1.6147903495 1.4576671106 2.5484957892 C -1.9383086869 2.4947475564 1.7760997330 C -2.0030964263 3.1992782568 0.7738567494 C -1.7549850169 3.4760487139 -0.5156725339 C -1.3816252660 3.2563639755 -1.6605556716 C -0.6864553387 2.5002077326 -2.5640800298 C -0.0528656106 1.6460097838 -3.2129742791 C 0.6115226612 0.4843964092 -3.4451633688 C 0.9609134709 -0.6709893851 -3.3232237768 C 1.3910500815 -1.8834320005 -2.8507159069 C 1.6849552003 -2.8142547255 -2.0946086597 C 1.7521934215 -3.5806179196 -0.9768300962 C 1.6885374824 -3.7376166124 0.2158789538 C 1.3029922833 -3.4689677267 1.4920143732 C 0.7524300078 -2.8896608590 2.4504035035 18 # ORCA AIMD Position Step 1564, t=1564.00 fs, E_Pot=-685.23884321 Hartree, Unit is Angstrom C 0.0244272753 -1.8661018909 2.9725873500 C -0.5724634306 -0.7898051148 3.1659307219 C -1.2110654577 0.4091616776 3.0464305922 C -1.6137506553 1.4589672100 2.5498939276 C -1.9395077475 2.4965741382 1.7773613634 C -1.9952277106 3.1987226835 0.7691242126 C -1.7499968799 3.4783891115 -0.5129076637 C -1.3790994105 3.2599792746 -1.6583539806 C -0.6889817126 2.4916102580 -2.5634942309 C -0.0534810336 1.6483452947 -3.2078269409 C 0.6187806638 0.4950905621 -3.4461187662 C 0.9664483421 -0.6586787351 -3.3229797360 C 1.3893723914 -1.8823694233 -2.8473643342 C 1.6790556552 -2.8137417433 -2.0920951239 C 1.7530050918 -3.5832398851 -0.9784878848 C 1.6823001444 -3.7480434905 0.2103544384 C 1.3011134875 -3.4668826778 1.4836995575 C 0.7471953108 -2.8958938890 2.4453036859 18 # ORCA AIMD Position Step 1565, t=1565.00 fs, E_Pot=-685.23939456 Hartree, Unit is Angstrom C 0.0220277114 -1.8629799992 2.9728868157 C -0.5711960651 -0.7991668146 3.1617572975 C -1.2128712715 0.4035530789 3.0529284442 C -1.6125237392 1.4592522653 2.5522236671 C -1.9407428396 2.4991628487 1.7776419628 C -1.9874286020 3.1976126756 0.7655231939 C -1.7449632446 3.4807201465 -0.5109627777 C -1.3760050480 3.2629790408 -1.6563137414 C -0.6911933958 2.4826993322 -2.5635284289 C -0.0547861285 1.6517307570 -3.2017073012 C 0.6254508108 0.5060415415 -3.4470474470 C 0.9727617886 -0.6476912592 -3.3224624476 C 1.3877607568 -1.8814160690 -2.8434798224 C 1.6726976625 -2.8123846867 -2.0905654538 C 1.7540494617 -3.5852308994 -0.9814274964 C 1.6757930656 -3.7586608478 0.2065920614 C 1.2983525319 -3.4640997962 1.4767588444 C 0.7425575796 -2.9024543114 2.4384694285 18 # ORCA AIMD Position Step 1566, t=1566.00 fs, E_Pot=-685.23944474 Hartree, Unit is Angstrom C 0.0195158342 -1.8593242665 2.9733199035 C -0.5697591928 -0.8091156867 3.1574693193 C -1.2145738025 0.3984664666 3.0586915246 C -1.6110012153 1.4582066472 2.5555949640 C -1.9419602381 2.5024524734 1.7769598436 C -1.9797627858 3.1958687257 0.7633685258 C -1.7398451863 3.4830865926 -0.5100560351 C -1.3722970804 3.2652610367 -1.6545393293 C -0.6935120774 2.4741191157 -2.5637176532 C -0.0564490573 1.6557394587 -3.1949894674 C 0.6315996973 0.5170698548 -3.4479538207 C 0.9798711402 -0.6381766610 -3.3216030546 C 1.3861383380 -1.8802504274 -2.8392458514 C 1.6659400987 -2.8102541267 -2.0899960473 C 1.7552934385 -3.5866642726 -0.9854609662 C 1.6690734662 -3.7694242822 0.2043793262 C 1.2947249110 -3.4607338276 1.4711799822 C 0.7383609530 -2.9090703648 2.4301176976 18 # ORCA AIMD Position Step 1567, t=1567.00 fs, E_Pot=-685.23866005 Hartree, Unit is Angstrom C 0.0174721871 -1.8561788822 2.9736167595 C -0.5686625126 -0.8187240636 3.1532322411 C -1.2162349323 0.3941226953 3.0635806078 C -1.6091419962 1.4557038865 2.5600104986 C -1.9430843791 2.5062277618 1.7755156541 C -1.9722799493 3.1935169834 0.7627558417 C -1.7346197085 3.4855246285 -0.5103108475 C -1.3679509475 3.2667457939 -1.6531119404 C -0.6963946692 2.4665482193 -2.5635778536 C -0.0580666531 1.6598549158 -3.1880993705 C 0.6373342095 0.5278783708 -3.4488253982 C 0.9877243745 -0.6300761267 -3.3203680849 C 1.3844252668 -1.8785213095 -2.8348908384 C 1.6588649290 -2.8075066654 -2.0902883497 C 1.7566822166 -3.5876560028 -0.9901617555 C 1.6622171827 -3.7802531849 0.2032578840 C 1.2903384388 -3.4569882994 1.4667802889 C 0.7343498489 -2.9153671366 2.4206378205 18 # ORCA AIMD Position Step 1568, t=1568.00 fs, E_Pot=-685.23724146 Hartree, Unit is Angstrom C 0.0164532367 -1.8545512483 2.9735184149 C -0.5684072378 -0.8270871347 3.1492094319 C -1.2178618849 0.3905863714 3.0675302833 C -1.6069799761 1.4518265713 2.5653608044 C -1.9440194519 2.5101290998 1.7736839296 C -1.9650055020 3.1906921304 0.7635401161 C -1.7292907346 3.4880584201 -0.5117239841 C -1.3629652385 3.2673853904 -1.6520883649 C -0.7002603708 2.4605977788 -2.5626778128 C -0.0592365548 1.6635690551 -3.1814535744 C 0.6427958816 0.5380952697 -3.4496353090 C 0.9962173892 -0.6231684901 -3.3187554025 C 1.3825455499 -1.8758775298 -2.8306623004 C 1.6515661621 -2.8043601008 -2.0912825409 C 1.7581435608 -3.5883418148 -0.9949738503 C 1.6553076844 -3.7910422573 0.2026358487 C 1.2853865675 -3.4531460380 1.4632136813 C 0.7301996213 -2.9209148195 2.4105474466 18 # ORCA AIMD Position Step 1569, t=1569.00 fs, E_Pot=-685.23592350 Hartree, Unit is Angstrom C 0.0168786417 -1.8552150443 2.9728219864 C -0.5693859579 -0.8335041111 3.1455342401 C -1.2194089302 0.3877691134 3.0705488380 C -1.6046207223 1.4468560509 2.5714372621 C -1.9446596657 2.5136908663 1.7719745570 C -1.9579398301 3.1876229001 0.7653556639 C -1.7238888022 3.4906995448 -0.5141535661 C -1.3573657129 3.2671710091 -1.6514962865 C -0.7054078160 2.4567057179 -2.5607297449 C -0.0596356277 1.6664830121 -3.1753813201 C 0.6481397434 0.5473249383 -3.4503479956 C 1.0052175316 -0.6171337524 -3.3167865352 C 1.3804371321 -1.8720034593 -2.8267959833 C 1.6441391223 -2.8010642621 -2.0927797733 C 1.7595951862 -3.5888510058 -0.9993359091 C 1.6484238618 -3.8016737504 0.2019116108 C 1.2801277079 -3.4495449959 1.4600095168 C 0.7255606580 -2.9252819727 2.4004289655 18 # ORCA AIMD Position Step 1570, t=1570.00 fs, E_Pot=-685.23540903 Hartree, Unit is Angstrom C 0.0189247936 -1.8585301869 2.9714209184 C -0.5717822715 -0.8376453017 3.1422850762 C -1.2207869043 0.3854533446 3.0727110971 C -1.6022308072 1.4412392322 2.5779531671 C -1.9448983840 2.5163987041 1.7709616010 C -1.9510628642 3.1845959255 0.7676875930 C -1.7184728037 3.4934475340 -0.5173368545 C -1.3512137212 3.2661421806 -1.6513293974 C -0.7119288534 2.4550415436 -2.5576632081 C -0.0590946516 1.6683984063 -3.1700630983 C 0.6535112296 0.5552033975 -3.4509227351 C 1.0145810569 -0.6116248141 -3.3145013138 C 1.3780647647 -1.8666637318 -2.8234805651 C 1.6366715497 -2.7978621515 -2.0945726619 C 1.7609515718 -3.5892826579 -1.0027866998 C 1.6416326219 -3.8120269942 0.2005794228 C 1.2748470796 -3.4465387318 1.4566443963 C 0.7201145072 -2.9280964990 2.3908484183 18 # ORCA AIMD Position Step 1571, t=1571.00 fs, E_Pot=-685.23585222 Hartree, Unit is Angstrom C 0.0224635017 -1.8643404100 2.9693294113 C -0.5755112942 -0.8396412329 3.1394693323 C -1.2218791480 0.3833336436 3.0741437816 C -1.6000180866 1.4355355004 2.5845730650 C -1.9446400869 2.5177685322 1.7711879958 C -1.9443446825 3.1819010239 0.7699737564 C -1.7131238158 3.4962915834 -0.5209221768 C -1.3446148139 3.2643949235 -1.6515342013 C -0.7196608634 2.4554596844 -2.5536684079 C -0.0576389928 1.6693543155 -3.1655017423 C 0.6590214877 0.5614491539 -3.4513189577 C 1.0241650537 -0.6063278740 -3.3119525937 C 1.3754307294 -1.8597502280 -2.8208278016 C 1.6292387842 -2.7949536110 -2.0964751874 C 1.7621312006 -3.5896873864 -1.0050352911 C 1.6349858558 -3.8219858099 0.1982968283 C 1.2698089695 -3.4444459779 1.4526449812 C 0.7136395710 -2.9291104241 2.3822619767 18 # ORCA AIMD Position Step 1572, t=1572.00 fs, E_Pot=-685.23676557 Hartree, Unit is Angstrom C 0.0270756561 -1.8720025231 2.9666814790 C -0.5802369927 -0.8400489264 3.1370352699 C -1.2225653330 0.3810716686 3.0750035035 C -1.5982026045 1.4303407198 2.5909521355 C -1.9438066874 2.5174348721 1.7730510143 C -1.9377531595 3.1797608130 0.7717381218 C -1.7079380423 3.4992134690 -0.5245189083 C -1.3377244269 3.2620886928 -1.6519975835 C -0.7281933071 2.4575156913 -2.5491798818 C -0.0554719642 1.6696014299 -3.1615407314 C 0.6647244407 0.5659149814 -3.4514991381 C 1.0338422905 -0.6010060950 -3.3092020715 C 1.3725829945 -1.8513201096 -2.8188448759 C 1.6218979385 -2.7924573006 -2.0983476830 C 1.7630619061 -3.5900592646 -1.0060064166 C 1.6285169517 -3.8314470839 0.1949203090 C 1.2651963049 -3.4434960353 1.4476890584 C 0.7060758938 -2.9282641479 2.3749130846 18 # ORCA AIMD Position Step 1573, t=1573.00 fs, E_Pot=-685.23739276 Hartree, Unit is Angstrom C 0.0321384156 -1.8805350559 2.9637055886 C -0.5854570062 -0.8396996705 3.1348871151 C -1.2227431420 0.3783606875 3.0754491461 C -1.5969817797 1.4261944246 2.5967879924 C -1.9423459660 2.5152254954 1.7767059572 C -1.9312588053 3.1782693464 0.7726989193 C -1.7030064468 3.5021914918 -0.5277432726 C -1.3307390016 3.2594410899 -1.6525389898 C -0.7369447653 2.4605563930 -2.5448055345 C -0.0529105190 1.6695081690 -3.1579233301 C 0.6706059753 0.5686262542 -3.4514321151 C 1.0435155446 -0.5955220533 -3.3063121840 C 1.3696128628 -1.8416022960 -2.8174281463 C 1.6146815469 -2.7903928791 -2.1001131217 C 1.7636883158 -3.5903347503 -1.0058481935 C 1.6222355000 -3.8403381229 0.1905084210 C 1.2610656775 -3.4437871131 1.4416790212 C 0.6975552724 -2.9257231726 2.3687673486 18 # ORCA AIMD Position Step 1574, t=1574.00 fs, E_Pot=-685.23716043 Hartree, Unit is Angstrom C 0.0369509696 -1.8888285881 2.9606831914 C -0.5906240154 -0.8394964856 3.1329156459 C -1.2223517592 0.3749910635 3.0756092203 C -1.5964966093 1.4234851464 2.6018679218 C -1.9402305342 2.5111946531 1.7820222747 C -1.9248358310 3.1773608778 0.7728339748 C -1.6984031824 3.5052041239 -0.5302598132 C -1.3238777843 3.2567109414 -1.6529217751 C -0.7452721631 2.4638446301 -2.5412201643 C -0.0502925783 1.6694489958 -3.1543692345 C 0.6765814471 0.5697960293 -3.4510929872 C 1.0531298116 -0.5898415316 -3.3033405869 C 1.3666446685 -1.8309735516 -2.8163763070 C 1.6075941681 -2.7886813575 -2.1017576349 C 1.7639760454 -3.5904021780 -1.0049052897 C 1.6161245005 -3.8486265376 0.1852938926 C 1.2573361672 -3.4452777038 1.4347483746 C 0.6883884815 -2.9218690217 2.3635094006 18 # ORCA AIMD Position Step 1575, t=1575.00 fs, E_Pot=-685.23603008 Hartree, Unit is Angstrom C 0.0408537525 -1.8958458640 2.9579034626 C -0.5952554580 -0.8402299799 3.1310260511 C -1.2213865787 0.3708936802 3.0755559347 C -1.5968066608 1.4223812742 2.6060992835 C -1.9374542922 2.5056090369 1.7886066391 C -1.9184643052 3.1768213562 0.7723721215 C -1.6941800297 3.5082301914 -0.5318030776 C -1.3173578430 3.2541677105 -1.6528834559 C -0.7525784123 2.4666883893 -2.5390546228 C -0.0478929592 1.6697090760 -3.1506455998 C 0.6825011355 0.5698085125 -3.4504636785 C 1.0626744997 -0.5840208964 -3.3003353703 C 1.3638229703 -1.8199125490 -2.8154196760 C 1.6006199078 -2.7871675830 -2.1033135604 C 1.7639074111 -3.5901153411 -1.0036658411 C 1.6101416112 -3.8563192139 0.1796311785 C 1.2538146112 -3.4478156503 1.4272085931 C 0.6790130381 -2.9172377875 2.3586130728 18 # ORCA AIMD Position Step 1576, t=1576.00 fs, E_Pot=-685.23447317 Hartree, Unit is Angstrom C 0.0433232461 -1.9007728468 2.9556194614 C -0.5990083818 -0.8424533090 3.1291528133 C -1.2199021435 0.3661553448 3.0752930417 C -1.5978784075 1.4227985213 2.6095226223 C -1.9340305297 2.4988976761 1.7958793392 C -1.9121308576 3.1763369694 0.7717219357 C -1.6903646910 3.5112466309 -0.5321826844 C -1.3113649358 3.2520520000 -1.6521790580 C -0.7584022677 2.4685503162 -2.5388002548 C -0.0458697628 1.6704240382 -3.1466122510 C 0.6881673907 0.5691723076 -3.4495323505 C 1.0721755026 -0.5781788659 -3.2973351932 C 1.3612966438 -1.8089437185 -2.8142603687 C 1.5937320995 -2.7856564444 -2.1048386701 C 1.7634775838 -3.5893135267 -1.0026817287 C 1.6042289647 -3.8634532557 0.1739237227 C 1.2502457243 -3.4511854368 1.4194650796 C 0.6699100306 -2.9124257427 2.3534584502 18 # ORCA AIMD Position Step 1577, t=1577.00 fs, E_Pot=-685.23319468 Hartree, Unit is Angstrom C 0.0440321629 -1.9031142444 2.9540094872 C -0.6017133036 -0.8464245521 3.1272673106 C -1.2180029955 0.3610016463 3.0747603331 C -1.5995898349 1.4244080984 2.6123027643 C -1.9299922636 2.4915880469 1.8031667914 C -1.9058301149 3.1755570333 0.7713787846 C -1.6869612317 3.5142249753 -0.5312833133 C -1.3060303706 3.2505362990 -1.6506249215 C -0.7624750495 2.4691218800 -2.5407399161 C -0.0442450633 1.6715648576 -3.1422427306 C 0.6933614819 0.5684499524 -3.4482928645 C 1.0816780852 -0.5724578221 -3.2943715213 C 1.3592066816 -1.7985824093 -2.8126120637 C 1.5869048320 -2.7839499858 -2.1063952767 C 1.7626868613 -3.5878477372 -1.0024745425 C 1.5983279729 -3.8700803713 0.1685418502 C 1.2463634921 -3.4551544214 1.4119365353 C 0.6615209927 -2.9079865199 2.3474539941 18 # ORCA AIMD Position Step 1578, t=1578.00 fs, E_Pot=-685.23274060 Hartree, Unit is Angstrom C 0.0428837015 -1.9027499667 2.9531460218 C -0.6033827874 -0.8520878532 3.1253824518 C -1.2158295184 0.3557579684 3.0738511097 C -1.6017466114 1.4266839045 2.6147006544 C -1.9253919403 2.4842424287 1.8097909015 C -1.8995664098 3.1741508795 0.7718374180 C -1.6839538367 3.5171289252 -0.5290636837 C -1.3014179417 3.2496969968 -1.6481350772 C -0.7647475072 2.4683652292 -2.5449071380 C -0.0429088545 1.6729504651 -3.1376261997 C 0.6978752477 0.5681758183 -3.4467441621 C 1.0912245324 -0.5669878978 -3.2914727630 C 1.3576746083 -1.7892874418 -2.8102357316 C 1.5801257419 -2.7818800675 -2.1080315016 C 1.7615307313 -3.5856075192 -1.0034453569 C 1.5923978238 -3.8762446978 0.1637434802 C 1.2419337528 -3.4595099060 1.4049953919 C 0.6541850801 -2.9043438647 2.3401402683 18 # ORCA AIMD Position Step 1579, t=1579.00 fs, E_Pot=-685.23320209 Hartree, Unit is Angstrom C 0.0400283208 -1.8999595749 2.9529758960 C -0.6042042665 -0.8590833175 3.1235528709 C -1.2135399076 0.3507964984 3.0724387208 C -1.6041077362 1.4289765882 2.6170343427 C -1.9203016645 2.4774078213 1.8151374220 C -1.8933565449 3.1718510610 0.7735239401 C -1.6813089608 3.5199110189 -0.5255584599 C -1.2975264958 3.2495073500 -1.6447300431 C -0.7653851270 2.4665114340 -2.5510813996 C -0.0416431652 1.6742821711 -3.1329542023 C 0.7015456721 0.5687722711 -3.4448900000 C 1.1008290839 -0.5618453928 -3.2886704238 C 1.3567936804 -1.7814190586 -2.8069697793 C 1.5734051833 -2.7793371792 -2.1097686045 C 1.7599930191 -3.5825476325 -1.0057958472 C 1.5864318389 -3.8819638480 0.1596115776 C 1.2367852138 -3.4640807864 1.3989294957 C 0.6480980976 -2.9017329139 2.3312628773 18 # ORCA AIMD Position Step 1580, t=1580.00 fs, E_Pot=-685.23421277 Hartree, Unit is Angstrom C 0.0358559047 -1.8954086659 2.9533185369 C -0.6045246156 -0.8667777608 3.1218721797 C -1.2112911710 0.3464795113 3.0704054469 C -1.6064191646 1.4306105292 2.6196298155 C -1.9148080581 2.4715548481 1.8187271912 C -1.8872265603 3.1684878897 0.7767362122 C -1.6789755428 3.5225130323 -0.5208775437 C -1.2943011709 3.2498512251 -1.6405206369 C -0.7647380307 2.4640192399 -2.5588223020 C -0.0401594458 1.6751945496 -3.1284906120 C 0.7042883115 0.5704790293 -3.4427386750 C 1.1104632026 -0.5570247281 -3.2860010480 C 1.3566191463 -1.7751953258 -2.8027548400 C 1.5667787986 -2.7762930272 -2.1115914061 C 1.7580431963 -3.5787046492 -1.0094878530 C 1.5804632252 -3.8872184446 0.1560283081 C 1.2308310703 -3.4687555417 1.3939101202 C 0.6432932518 -2.9001750421 2.3208077322 18 # ORCA AIMD Position Step 1581, t=1581.00 fs, E_Pot=-685.23523325 Hartree, Unit is Angstrom C 0.0309450155 -1.8900640877 2.9538909881 C -0.6048125396 -0.8743402443 3.1204651644 C -1.2092196698 0.3431048449 3.0676659663 C -1.6084541484 1.4309949498 2.6227655371 C -1.9089972056 2.4670079307 1.8202859846 C -1.8812043595 3.1640135240 0.7815958050 C -1.6768853503 3.5248684926 -0.5151945460 C -1.2916556437 3.2505546484 -1.6356662695 C -0.7632749552 2.4614895876 -2.5675507419 C -0.0381525328 1.6753252587 -3.1245238046 C 0.7061207516 0.5733144544 -3.4403019375 C 1.1200564338 -0.5524295780 -3.2835025245 C 1.3571627152 -1.7706537020 -2.7976461279 C 1.5603045202 -2.7728163902 -2.1134400919 C 1.7556365211 -3.5741943946 -1.0142581230 C 1.5745576730 -3.8919547877 0.1526955435 C 1.2240796182 -3.4734991926 1.3899637738 C 0.6396457318 -2.8994939393 2.3089933767 18 # ORCA AIMD Position Step 1582, t=1582.00 fs, E_Pot=-685.23598625 Hartree, Unit is Angstrom C 0.0259800566 -1.8850662550 2.9543393951 C -0.6056007689 -0.8808320889 3.1194667988 C -1.2074057106 0.3408074912 3.0641971545 C -1.6100551128 1.4297480683 2.6266123422 C -1.9029420212 2.4638698884 1.8198206664 C -1.8753089608 3.1585395129 0.7879819472 C -1.6749669242 3.5269023351 -0.5086873958 C -1.2894761630 3.2514078019 -1.6303714112 C -0.7615031041 2.4595663165 -2.5766350317 C -0.0353428888 1.6743580523 -3.1213189940 C 0.7071371968 0.5771230155 -3.4375888848 C 1.1295155450 -0.5479034139 -3.2812014634 C 1.3583862854 -1.7676144244 -2.7918320879 C 1.5540642971 -2.7690970325 -2.1151852356 C 1.7527154767 -3.5691891468 -1.0197118077 C 1.5687974107 -3.8960915972 0.1492424810 C 1.2166371945 -3.4783768594 1.3869317550 C 0.6368838384 -2.8993292712 2.2962549233 18 # ORCA AIMD Position Step 1583, t=1583.00 fs, E_Pot=-685.23637734 Hartree, Unit is Angstrom C 0.0215999013 -1.8814618513 2.9543390297 C -0.6073632432 -0.8854528961 3.1190079603 C -1.2059075274 0.3396593122 3.0600198963 C -1.6111482162 1.4267247021 2.6312124859 C -1.8966857885 2.4620159915 1.8176004114 C -1.8695525434 3.1522754479 0.7956219465 C -1.6731278933 3.5285514371 -0.5016168926 C -1.2876765619 3.2522254670 -1.6247678698 C -0.7598546021 2.4587975250 -2.5855276416 C -0.0316164784 1.6722100535 -3.1190343941 C 0.7075766012 0.5814937081 -3.4346302179 C 1.1387290007 -0.5432714988 -3.2791137404 C 1.3602191618 -1.7657246472 -2.7855770216 C 1.5481336519 -2.7653639213 -2.1167092872 C 1.7492314769 -3.5639165476 -1.0253197053 C 1.5632622281 -3.8995405971 0.1452249512 C 1.2086890899 -3.4835216504 1.3845391950 C 0.6346733886 -2.8992759240 2.2831163977 18 # ORCA AIMD Position Step 1584, t=1584.00 fs, E_Pot=-685.23650608 Hartree, Unit is Angstrom C 0.0182855253 -1.8800423774 2.9536174260 C -0.6104257167 -0.8876466713 3.1191767435 C -1.2047083303 0.3395271762 3.0552338902 C -1.6117673911 1.4220969111 2.6364489452 C -1.8902480109 2.4610534716 1.8142118005 C -1.8639330231 3.1455990824 0.8039763213 C -1.6712844425 3.5297482492 -0.4942034300 C -1.2861735263 3.2528383580 -1.6189764421 C -0.7586264639 2.4595679523 -2.5938037296 C -0.0270109065 1.6689828874 -3.1177097273 C 0.7077138241 0.5859459329 -3.4314629982 C 1.1475952098 -0.5383869213 -3.2772335189 C 1.3625597124 -1.7644694502 -2.7792374018 C 1.5426008541 -2.7619349047 -2.1178385971 C 1.7451415280 -3.5586035363 -1.0306009293 C 1.5580145909 -3.9022143601 0.1403016723 C 1.2004875989 -3.4891487535 1.3823704595 C 0.6326309514 -2.8988792544 2.2701802776 18 # ORCA AIMD Position Step 1585, t=1585.00 fs, E_Pot=-685.23634714 Hartree, Unit is Angstrom C 0.0162371294 -1.8811390073 2.9520166492 C -0.6148559692 -0.8872923285 3.1199954909 C -1.2037313069 0.3401177351 3.0500097139 C -1.6120488450 1.4163309420 2.6420616356 C -1.8836284944 2.4603773426 1.8104883783 C -1.8584386215 3.1390070161 0.8123185403 C -1.6693604414 3.5304320742 -0.4866437805 C -1.2849007660 3.2531114139 -1.6130827051 C -0.7579262631 2.4620366900 -2.6012117840 C -0.0217668540 1.6650232522 -3.1172405402 C 0.7078509207 0.5899698026 -3.4281421336 C 1.1560371775 -0.5331783956 -3.2755330650 C 1.3652971674 -1.7632627571 -2.7731971257 C 1.5375478203 -2.7591382713 -2.1184032503 C 1.7404228195 -3.5534576899 -1.0351733833 C 1.5530857967 -3.9040458713 0.1342772956 C 1.1923084984 -3.4955049070 1.3799575816 C 0.6303985608 -2.8977351703 2.2580139958 18 # ORCA AIMD Position Step 1586, t=1586.00 fs, E_Pot=-685.23580755 Hartree, Unit is Angstrom C 0.0153354907 -1.8845619584 2.9495128730 C -0.6204305390 -0.8847537468 3.1214105776 C -1.2028478995 0.3410034876 3.0445777815 C -1.6122101975 1.4101222953 2.6476895435 C -1.8768184503 2.4592691852 1.8073945635 C -1.8530517198 3.1330550098 0.8198320792 C -1.6672919885 3.5305547173 -0.4791053855 C -1.2838031157 3.2529414322 -1.6071521095 C -0.7576800213 2.4661448648 -2.6076622518 C -0.0162992325 1.6608839191 -3.1174002785 C 0.7082750936 0.5931084139 -3.4247397206 C 1.1640182259 -0.5276795266 -3.2739637009 C 1.3683313303 -1.7615438634 -2.7678105453 C 1.5330369036 -2.7572419946 -2.1182821594 C 1.7350793074 -3.5486501705 -1.0388052747 C 1.5484694694 -3.9050043027 0.1271458354 C 1.1843945216 -3.5028095461 1.3768732438 C 0.6277055093 -2.8955598703 2.2470519639 18 # ORCA AIMD Position Step 1587, t=1587.00 fs, E_Pot=-685.23499514 Hartree, Unit is Angstrom C 0.0151888928 -1.8896780814 2.9462072724 C -0.6266844301 -0.8807986385 3.1233039712 C -1.2019009104 0.3416868991 3.0392005763 C -1.6125121201 1.4042785232 2.6529363131 C -1.8698103817 2.4570402830 1.8058488790 C -1.8477543224 3.1282609115 0.8257650384 C -1.6650264289 3.5300831585 -0.4717356594 C -1.2828338590 3.2522544206 -1.6012373068 C -0.7576836011 2.4716730645 -2.6131839206 C -0.0111201749 1.6572299039 -3.1178932257 C 0.7092200301 0.5950258411 -3.4213386393 C 1.1715493792 -0.5220288427 -3.2724624303 C 1.3715897413 -1.7588759224 -2.7633445457 C 1.5291021920 -2.7563885301 -2.1174424276 C 1.7291405530 -3.5443028187 -1.0414379890 C 1.5441238455 -3.9051049085 0.1190871124 C 1.1768997039 -3.5111955848 1.3728276464 C 0.6244191353 -2.8922471996 2.2375144570 18 # ORCA AIMD Position Step 1588, t=1588.00 fs, E_Pot=-685.23426784 Hartree, Unit is Angstrom C 0.0152446136 -1.8955905385 2.9422933134 C -0.6330208950 -0.8764195564 3.1255187756 C -1.2007354790 0.3416826926 3.0341383080 C -1.6132109266 1.3995809523 2.6574412003 C -1.8626057774 2.4531960475 1.8065148214 C -1.8425356136 3.1249826258 0.8296189275 C -1.6625229193 3.5290034764 -0.4646675386 C -1.2819476794 3.2509981172 -1.5953996990 C -0.7576710751 2.4783194268 -2.6178653313 C -0.0067412951 1.6547153409 -3.1184168325 C 0.7108238343 0.5955769707 -3.4180220441 C 1.1786911074 -0.5164620648 -3.2709585959 C 1.3750391614 -1.7550277139 -2.7599343195 C 1.5257446064 -2.7565424283 -2.1159714059 C 1.7226621066 -3.5404818937 -1.0431928054 C 1.5399746689 -3.9044156158 0.1104602651 C 1.1698556938 -3.5206647358 1.3677288742 C 0.6205698289 -2.8878982850 2.2293665446 18 # ORCA AIMD Position Step 1589, t=1589.00 fs, E_Pot=-685.23392683 Hartree, Unit is Angstrom C 0.0149182782 -1.9013428288 2.9380132312 C -0.6388336068 -0.8726350627 3.1278903899 C -1.1992393817 0.3406251247 3.0296086053 C -1.6145041627 1.3966307680 2.6609472322 C -1.8552208937 2.4475719093 1.8096278994 C -1.8373996858 3.1233141866 0.8313073376 C -1.6597506819 3.5273247093 -0.4580332563 C -1.2810992540 3.2491374540 -1.5897207955 C -0.7573810604 2.4857734720 -2.6218023063 C -0.0035849691 1.6538725377 -3.1187169753 C 0.7131057272 0.5948396423 -3.4148635016 C 1.1855444720 -0.5112925062 -3.2693804465 C 1.3786870694 -1.7500087870 -2.7575672291 C 1.5229320618 -2.7574704940 -2.1140905589 C 1.7157273750 -3.5372025751 -1.0443468323 C 1.5359224350 -3.9030588956 0.1017696792 C 1.1631712252 -3.5310694897 1.3616987532 C 0.6163394397 -2.8828113920 2.2223351138 18 # ORCA AIMD Position Step 1590, t=1590.00 fs, E_Pot=-685.23392794 Hartree, Unit is Angstrom C 0.0137069509 -1.9061001444 2.9336089377 C -0.6436107166 -0.8703142679 3.1302734503 C -1.1973789604 0.3383553982 3.0257525297 C -1.6164822253 1.3957167960 2.6633547729 C -1.8476924119 2.4403901234 1.8149309796 C -1.8323670246 3.1230536415 0.8312017038 C -1.6566898200 3.5250784572 -0.4519653145 C -1.2802407078 3.2466521868 -1.5843121231 C -0.7566079715 2.4937718149 -2.6250594831 C -0.0019136895 1.6550212776 -3.1186280144 C 0.7159530566 0.5931224051 -3.4119161392 C 1.1922355534 -0.5068695793 -3.2676646227 C 1.3825739102 -1.7440568187 -2.7560984172 C 1.5206100845 -2.7587742449 -2.1121301485 C 1.7084404594 -3.5344383773 -1.0452908333 C 1.5318562031 -3.9012022315 0.0936105000 C 1.1566616030 -3.5421347092 1.3550338222 C 0.6120142035 -2.8774244363 2.2159836641 18 # ORCA AIMD Position Step 1591, t=1591.00 fs, E_Pot=-685.23396070 Hartree, Unit is Angstrom C 0.0112694519 -1.9092817241 2.9292756369 C -0.6470063995 -0.8700542500 3.1325598983 C -1.1952149773 0.3349604622 3.0226171563 C -1.6191009069 1.3967407955 2.6647490250 C -1.8400791977 2.4322179388 1.8217419941 C -1.8274698662 3.1237572211 0.8300440247 C -1.6533311644 3.5223140204 -0.4465883284 C -1.2793228511 3.2435364813 -1.5793126324 C -0.7552304835 2.5021314891 -2.6276515919 C -0.0017963223 1.6582267288 -3.1180907588 C 0.7191382515 0.5909209378 -3.4092052688 C 1.1988934604 -0.5035192048 -3.2657647870 C 1.3867613409 -1.7375795633 -2.7552910587 C 1.5187138521 -2.7599589703 -2.1104800213 C 1.7009137757 -3.5321382487 -1.0464603660 C 1.5276681896 -3.8990389692 0.0865850026 C 1.1500940184 -3.5535053441 1.3481382369 C 0.6079156234 -2.8722275894 2.2098137401 18 # ORCA AIMD Position Step 1592, t=1592.00 fs, E_Pot=-685.23378357 Hartree, Unit is Angstrom C 0.0074689587 -1.9106366730 2.9251237856 C -0.6488749121 -0.8721161615 3.1346873056 C -1.1928924244 0.3307433375 3.0201625298 C -1.6221880149 1.3992279304 2.6653922424 C -1.8324613006 2.4238469039 1.8291244098 C -1.8227408469 3.1248583377 0.8287594371 C -1.6496755994 3.5190904276 -0.4420039304 C -1.2782973661 3.2398003359 -1.5748749212 C -0.7532199368 2.5107636680 -2.6295454244 C -0.0031128336 1.6633090804 -3.1171477252 C 0.7223635905 0.5888255805 -3.4067246852 C 1.2056240629 -0.5014717952 -3.2636609610 C 1.3913190409 -1.7310694823 -2.7548701793 C 1.5171813325 -2.7605221291 -2.1095271612 C 1.6932509739 -3.5302504329 -1.0482500087 C 1.5232705442 -3.8967609826 0.0811985640 C 1.1432298434 -3.5648043795 1.3414498348 C 0.6043306700 -2.8676703651 2.2033681170 18 # ORCA AIMD Position Step 1593, t=1593.00 fs, E_Pot=-685.23343837 Hartree, Unit is Angstrom C 0.0023853858 -1.9102670624 2.9211551519 C -0.6492759327 -0.8764126074 3.1366406867 C -1.1906070606 0.3261418600 3.0182878280 C -1.6254754790 1.4024138511 2.6656824882 C -1.8249323787 2.4161493678 1.8360789758 C -1.8182074620 3.1257952945 0.8282542852 C -1.6457325983 3.5154676726 -0.4382770138 C -1.2771258293 3.2354744419 -1.5711391450 C -0.7506284075 2.5196646847 -2.6306755206 C -0.0055914407 1.6698976589 -3.1159246828 C 0.7253270146 0.5873950871 -3.4044381987 C 1.2124788465 -0.5007890477 -3.2613675627 C 1.3963142104 -1.7250146725 -2.7545768354 C 1.5159626564 -2.7600364001 -2.1095993824 C 1.6855312997 -3.5287514889 -1.0509206649 C 1.5186093065 -3.8945292801 0.0777554084 C 1.1358572542 -3.5756796352 1.3353857631 C 0.6014590409 -2.8640896353 2.1963077420 18 # ORCA AIMD Position Step 1594, t=1594.00 fs, E_Pot=-685.23317329 Hartree, Unit is Angstrom C -0.0037021687 -1.9086029604 2.9172604354 C -0.6484553479 -0.8825319545 3.1384524997 C -1.1885638724 0.3216171746 3.0168687086 C -1.6286543072 1.4054009617 2.6660820807 C -1.8175906684 2.4099369636 1.8417138627 C -1.8138854322 3.1261184808 0.8292446968 C -1.6415188918 3.5114927147 -0.4354207155 C -1.2757871501 3.2306143649 -1.5682071073 C -0.7475620984 2.5288889340 -2.6309671049 C -0.0088652237 1.6775033131 -3.1146009236 C 0.7277782231 0.5870548378 -3.4022832234 C 1.2194324846 -0.5013190796 -3.2589377280 C 1.4018005964 -1.7198264190 -2.7542117036 C 1.5150302790 -2.7582213956 -2.1109109109 C 1.6777970847 -3.5276611347 -1.0545482395 C 1.5136786810 -3.8924491294 0.0762901281 C 1.1278144414 -3.5858441450 1.3302955724 C 0.5993872091 -2.8616693650 2.1884627579 18 # ORCA AIMD Position Step 1595, t=1595.00 fs, E_Pot=-685.23324436 Hartree, Unit is Angstrom C -0.0103515936 -1.9063383075 2.9132360888 C -0.6468089193 -0.8898029313 3.1401979914 C -1.1869441352 0.3175727684 3.0157871701 C -1.6314254072 1.4073178579 2.6670375552 C -1.8105280197 2.4058504482 1.8453649306 C -1.8097770226 3.1255450973 0.8321612436 C -1.6370565095 3.5071948893 -0.4333956865 C -1.2742888814 3.2253098746 -1.5661096232 C -0.7441453215 2.5385046675 -2.6303706656 C -0.0125354999 1.6856025752 -3.1133760857 C 0.7295621495 0.5880159008 -3.4001786050 C 1.2263708349 -0.5026836011 -3.2564630846 C 1.4078122882 -1.7157841247 -2.7536653703 C 1.5143813550 -2.7549846624 -2.1135341209 C 1.6700522865 -3.5270494408 -1.0589977782 C 1.5085250763 -3.8905616295 0.0765453187 C 1.1190032381 -3.5950936787 1.3264412817 C 0.5980866776 -2.8604363619 2.1798416793 18 # ORCA AIMD Position Step 1596, t=1596.00 fs, E_Pot=-685.23373202 Hartree, Unit is Angstrom C -0.0170200462 -1.9043261513 2.9088186000 C -0.6448242265 -0.8973938688 3.1419868866 C -1.1858807597 0.3142943877 3.0149567110 C -1.6335472000 1.4074771012 2.6688932375 C -1.8038180547 2.4042565119 1.8466936930 C -1.8058706936 3.1239930155 0.8370947321 C -1.6323762790 3.5025815193 -0.4321109669 C -1.2726728713 3.2196895918 -1.5647871920 C -0.7404804559 2.5485451388 -2.6288955168 C -0.0162289635 1.6937110707 -3.1124363923 C 0.7306349938 0.5902627649 -3.3980326493 C 1.2331000989 -0.5043168613 -3.2540651023 C 1.4143570156 -1.7129949715 -2.7529379833 C 1.5140392595 -2.7504490860 -2.1173799130 C 1.6622698729 -3.5270199860 -1.0639617180 C 1.5032370739 -3.8888505646 0.0780166941 C 1.1093984024 -3.6033202410 1.3239770325 C 0.5974273092 -2.8602772132 2.1706184136 18 # ORCA AIMD Position Step 1597, t=1597.00 fs, E_Pot=-685.23447675 Hartree, Unit is Angstrom C -0.0231557556 -1.9034275824 2.9037345876 C -0.6430002708 -0.9044529325 3.1439418898 C -1.1854441442 0.3119244886 3.0143330227 C -1.6348676375 1.4054930406 2.6718198420 C -1.7975057284 2.4051711868 1.8457569593 C -1.8021436033 3.1215812221 0.8437947216 C -1.6275155061 3.4976481890 -0.4314391808 C -1.2710206176 3.2139248821 -1.5640742624 C -0.7366125783 2.5589683295 -2.6266412393 C -0.0196436076 1.7014434152 -3.1119293094 C 0.7310550068 0.5935772156 -3.3957548332 C 1.2393739049 -0.5055474932 -3.2518762666 C 1.4214162102 -1.7113653247 -2.7521473688 C 1.5140477248 -2.7449440602 -2.1222066171 C 1.6544037442 -3.5276919304 -1.0690180912 C 1.4979283366 -3.8872593983 0.0800392749 C 1.0990558975 -3.6105232528 1.3229279719 C 0.5971972431 -2.8609676071 2.1611042293 18 # ORCA AIMD Position Step 1598, t=1598.00 fs, E_Pot=-685.23510205 Hartree, Unit is Angstrom C -0.0283047364 -1.9043424400 2.8977588435 C -0.6417506166 -0.9102685336 3.1461691631 C -1.1856343454 0.3104378401 3.0139241329 C -1.6353454354 1.4013560477 2.6757777389 C -1.7916029640 2.4082295028 1.8430335144 C -1.7985614271 3.1186262809 0.8516821397 C -1.6225188822 3.4923832007 -0.4312175772 C -1.2694474521 3.2082196481 -1.5637163583 C -0.7325071539 2.5696370132 -2.6238114785 C -0.0225755904 1.7085470304 -3.1119444283 C 0.7309474355 0.5976203484 -3.3932661003 C 1.2449360864 -0.5057063977 -3.2500202064 C 1.4289481789 -1.7106074074 -2.7515160133 C 1.5144650465 -2.7389813616 -2.1276372895 C 1.6463985097 -3.5291623262 -1.0737304517 C 1.4927124654 -3.8857125048 0.0819132909 C 1.0881150211 -3.6168221237 1.3231663518 C 0.5971297250 -2.8622021687 2.1517114231 18 # ORCA AIMD Position Step 1599, t=1599.00 fs, E_Pot=-685.23514942 Hartree, Unit is Angstrom C -0.0322061192 -1.9074551087 2.8907657943 C -0.6413215492 -0.9144167830 3.1487265900 C -1.1863755373 0.3096305288 3.0137945141 C -1.6350512438 1.3954354565 2.6805282045 C -1.7860893026 2.4127215632 1.8393843372 C -1.7950863401 3.1156228962 0.8598983641 C -1.6174387494 3.4867734037 -0.4312484974 C -1.2680840284 3.2027876445 -1.5634152774 C -0.7280519051 2.5803245943 -2.6206941442 C -0.0249246416 1.7149086640 -3.1125115830 C 0.7304642374 0.6020268983 -3.3905059788 C 1.2495636699 -0.5042350141 -3.2485879297 C 1.4368937958 -1.7102617557 -2.7513487764 C 1.5153532548 -2.7331987429 -2.1332038870 C 1.6382055779 -3.5314787468 -1.0777458706 C 1.4876762052 -3.8841394409 0.0830396278 C 1.0767917401 -3.6224531954 1.3244057938 C 0.5969295194 -2.8636315938 2.1429052340 18 # ORCA AIMD Position Step 1600, t=1600.00 fs, E_Pot=-685.23446099 Hartree, Unit is Angstrom C -0.0348529038 -1.9127416710 2.8827636568 C -0.6417344945 -0.9168533552 3.1515975099 C -1.1875248162 0.3091398380 3.0140588007 C -1.6341532685 1.3884082676 2.6856853675 C -1.7809244049 2.4176997907 1.8359371888 C -1.7916791673 3.1131834932 0.8674146232 C -1.6123366084 3.4808145865 -0.4313090931 C -1.2670520391 3.1978287925 -1.5628873914 C -0.7230799940 2.5907503129 -2.6176257180 C -0.0266757994 1.7205359095 -3.1136076467 C 0.7297442123 0.6064838950 -3.3874362223 C 1.2531011088 -0.5007639575 -3.2476245353 C 1.4451880729 -1.7097687777 -2.7519884290 C 1.5167707034 -2.7282631904 -2.1384155226 C 1.6297871399 -3.5346293109 -1.0808569541 C 1.4828608306 -3.8824898974 0.0830205543 C 1.0653522536 -3.6277471142 1.3262216522 C 0.5963118113 -2.8649066677 2.1351481340 18 # ORCA AIMD Position Step 1601, t=1601.00 fs, E_Pot=-685.23347434 Hartree, Unit is Angstrom C -0.0364919400 -1.9197679369 2.8739091913 C -0.6427947252 -0.9179079519 3.1546819075 C -1.1888903427 0.3084873538 3.0148722791 C -1.6328841259 1.3811265889 2.6907957526 C -1.7760597488 2.4221697060 1.8338670851 C -1.7883060423 3.1119275498 0.8732179262 C -1.6072787864 3.4745202805 -0.4311653623 C -1.2664476319 3.1935085871 -1.5619141410 C -0.7174043279 2.6006274535 -2.6149453632 C -0.0278739329 1.7255178084 -3.1151757548 C 0.7288860382 0.6107903995 -3.3840465608 C 1.2554778511 -0.4951488972 -3.2471256769 C 1.4537720128 -1.7085976228 -2.7537366206 C 1.5187621058 -2.7247465767 -2.1428476952 C 1.6211261987 -3.5385383371 -1.0830359350 C 1.4782520598 -3.8807465220 0.0817036567 C 1.0540845269 -3.6330799086 1.3281104307 C 0.5950381803 -2.8657332805 2.1288386949 18 # ORCA AIMD Position Step 1602, t=1602.00 fs, E_Pot=-685.23303859 Hartree, Unit is Angstrom C -0.0375596405 -1.9277903916 2.8644875798 C -0.6441534316 -0.9181815047 3.1578129429 C -1.1902628222 0.3071562703 3.0164040420 C -1.6314978176 1.3744732819 2.6954219725 C -1.7714526480 2.4253087677 1.8341357649 C -1.7849434948 3.1123245488 0.8765389570 C -1.6023361763 3.4679293265 -0.4305856495 C -1.2663190585 3.1899395156 -1.5603942480 C -0.7108663185 2.6097065009 -2.6129395457 C -0.0285809224 1.7299789459 -3.1171456821 C 0.7279251266 0.6148934091 -3.3803557480 C 1.2567131050 -0.4874788626 -3.2470428658 C 1.4626011488 -1.7063657590 -2.7567916484 C 1.5213448105 -2.7230072405 -2.1462166453 C 1.6122312970 -3.5430772629 -1.0844310982 C 1.4737876829 -3.8789309987 0.0791904303 C 1.0432548340 -3.6388013324 1.3295768207 C 0.5929588953 -2.8659355386 2.1242418097 18 # ORCA AIMD Position Step 1603, t=1603.00 fs, E_Pot=-685.23374733 Hartree, Unit is Angstrom C -0.0385892049 -1.9359043053 2.8548826487 C -0.6453997675 -0.9183904596 3.1607890821 C -1.1914607899 0.3047005646 3.0188009379 C -1.6302171993 1.3692057169 2.6992106165 C -1.7670785960 2.4266520428 1.8372493458 C -1.7815821192 3.1145480182 0.8770785938 C -1.5975837289 3.4611121959 -0.4293692127 C -1.2666555357 3.1871748533 -1.5583735412 C -0.7033780615 2.6178127525 -2.6117937952 C -0.0288515363 1.7340345306 -3.1194532129 C 0.7268280270 0.6188924975 -3.3764099530 C 1.2569163324 -0.4780674161 -3.2472910092 C 1.4716390088 -1.7029364791 -2.7611857141 C 1.5245092045 -2.7231026244 -2.1484412080 C 1.6031454957 -3.5480747825 -1.0853491826 C 1.4693700415 -3.8771071058 0.0758065936 C 1.0330733129 -3.6451573879 1.3302193802 C 0.5900500780 -2.8655137728 2.1214351447 18 # ORCA AIMD Position Step 1604, t=1604.00 fs, E_Pot=-685.23534064 Hartree, Unit is Angstrom C -0.0401116146 -1.9432035893 2.8455257403 C -0.6461545076 -0.9192091135 3.1634143787 C -1.1923729329 0.3008581800 3.0221484030 C -1.6291847637 1.3658127142 2.7019454233 C -1.7629380426 2.4261876912 1.8431241608 C -1.7782277590 3.1183984610 0.8751346244 C -1.5930948592 3.4541709418 -0.4273782687 C -1.2673801317 3.1852076429 -1.5560456515 C -0.6949559485 2.6248729081 -2.6115595179 C -0.0287154985 1.7377652681 -3.1220535494 C 0.7255015580 0.6230191809 -3.3722835654 C 1.2562779828 -0.4674243148 -3.2477581986 C 1.4808510253 -1.6984539349 -2.7667675793 C 1.5282174417 -2.7247671663 -2.1496551691 C 1.5939446535 -3.5533328510 -1.0862072679 C 1.4648849731 -3.8753739240 0.0720372454 C 1.0236673729 -3.6522334780 1.3298024464 C 0.5864280476 -2.8646733032 2.1202794669 18 # ORCA AIMD Position Step 1605, t=1605.00 fs, E_Pot=-685.23685024 Hartree, Unit is Angstrom C -0.0425678739 -1.9489323671 2.8368285995 C -0.6461438475 -0.9211395190 3.1655350824 C -1.1929905096 0.2956268331 3.0264475802 C -1.6284270704 1.3644169394 2.7035788730 C -1.7590483156 2.4243373742 1.8511300669 C -1.7749020162 3.1233335061 0.8715531460 C -1.5889284872 3.4472299484 -0.4245604870 C -1.2683604957 3.1839741657 -1.5537234171 C -0.6857269532 2.6309307455 -2.6121504326 C -0.0281717909 1.7412074757 -3.1249273138 C 0.7238160780 0.6275916962 -3.3680714475 C 1.2550481414 -0.4561961003 -3.2483163023 C 1.4902012920 -1.6932934448 -2.7732337723 C 1.5324107436 -2.7274677153 -2.1501729533 C 1.5847253440 -3.5586523488 -1.0874667600 C 1.4602199988 -3.8738497914 0.0684310024 C 1.0150647102 -3.6599431101 1.3282895886 C 0.5823289664 -2.8638027573 2.1204361209 18 # ORCA AIMD Position Step 1606, t=1606.00 fs, E_Pot=-685.23743234 Hartree, Unit is Angstrom C -0.0462438348 -1.9526039462 2.8291149354 C -0.6452457042 -0.9244284543 3.1670660226 C -1.1934097866 0.2892691407 3.0316133013 C -1.6278489669 1.3647588031 2.7042342817 C -1.7554369972 2.4218017443 1.8602957680 C -1.7716361322 3.1286200999 0.8675150066 C -1.5851155392 3.4404133537 -0.4209723839 C -1.2694301849 3.1833744854 -1.5517704696 C -0.6759073071 2.6361424649 -2.6133617339 C -0.0271948472 1.7443638111 -3.1280815832 C 0.7216352196 0.6329449214 -3.3638768458 C 1.2535065092 -0.4450755552 -3.2488357065 C 1.4996545896 -1.6879551061 -2.7801986807 C 1.5370244853 -2.7305213228 -2.1504175384 C 1.5755824795 -3.5638631715 -1.0895489345 C 1.4552777710 -3.8726472663 0.0654842716 C 1.0071974211 -3.6680616882 1.3258251217 C 0.5780562758 -2.8634005346 2.1214382254 18 # ORCA AIMD Position Step 1607, t=1607.00 fs, E_Pot=-685.23693714 Hartree, Unit is Angstrom C -0.0512299665 -1.9540705704 2.8225652911 C -0.6435027313 -0.9290389172 3.1680026944 C -1.1938050410 0.2822468987 3.0374950288 C -1.6272601417 1.3662773641 2.7041667620 C -1.7521330885 2.4193655627 1.8695698824 C -1.7684682574 3.1335124878 0.8642696764 C -1.5816529202 3.4338253408 -0.4167776311 C -1.2704118311 3.1832955021 -1.5505381751 C -0.6657682572 2.6407436271 -2.6149095906 C -0.0257543151 1.7472357742 -3.1315422061 C 0.7188665730 0.6393360109 -3.3597992297 C 1.2519167362 -0.4347058052 -3.2491971311 C 1.5091725409 -1.6829370412 -2.7872738703 C 1.5420003829 -2.7332284919 -2.1508358232 C 1.5665934038 -3.5688452674 -1.0927565764 C 1.4499893408 -3.8718557529 0.0635367846 C 0.9999297127 -3.6762876186 1.3226782296 C 0.5739069236 -2.8639670027 2.1227982296 18 # ORCA AIMD Position Step 1608, t=1608.00 fs, E_Pot=-685.23582823 Hartree, Unit is Angstrom C -0.0574003104 -1.9535556742 2.8171869653 C -0.6411213524 -0.9346438164 3.1684238079 C -1.1943881671 0.2751246630 3.0439046788 C -1.6264166334 1.3682344931 2.7037104730 C -1.7491616682 2.4177409158 1.8780287173 C -1.7654361729 3.1373844756 0.8629051651 C -1.5785048584 3.4275401726 -0.4122355226 C -1.2711486354 3.1836342221 -1.5502867316 C -0.6555970124 2.6450105816 -2.6164841047 C -0.0238367413 1.7498481352 -3.1353398716 C 0.7155005501 0.6468566600 -3.3559266141 C 1.2504901660 -0.4255904623 -3.2493040917 C 1.5187139788 -1.6786443632 -2.7941301597 C 1.5472918982 -2.7349811282 -2.1518209118 C 1.5578074388 -3.5735426366 -1.0972102721 C 1.4443242772 -3.8715192097 0.0626917514 C 0.9930923186 -3.6843044827 1.3191813666 C 0.5701108866 -2.8659114565 2.1240988986 18 # ORCA AIMD Position Step 1609, t=1609.00 fs, E_Pot=-685.23472185 Hartree, Unit is Angstrom C -0.0644300890 -1.9516166678 2.8128181194 C -0.6384401311 -0.9406812157 3.1684825783 C -1.1953660115 0.2684709367 3.0506472721 C -1.6250704445 1.3698634400 2.7032142195 C -1.7465407020 2.4174658869 1.8849953202 C -1.7625716224 3.1397992213 0.8642089855 C -1.5756102503 3.4215947190 -0.4076648092 C -1.2715231035 3.1843163649 -1.5511390699 C -0.6456575707 2.6492066778 -2.6178020129 C -0.0214752402 1.7522925565 -3.1394902864 C 0.7116501699 0.6553612983 -3.3523336418 C 1.2493514038 -0.4180316803 -3.2490888640 C 1.5282312091 -1.6753368351 -2.8005303946 C 1.5528652818 -2.7353294601 -2.1536638007 C 1.5492470961 -3.5779556882 -1.1028340064 C 1.4382940683 -3.8716377176 0.0627874772 C 0.9865138875 -3.6918280462 1.3156770239 C 0.5667925246 -2.8694879383 2.1250585446 18 # ORCA AIMD Position Step 1610, t=1610.00 fs, E_Pot=-685.23405499 Hartree, Unit is Angstrom C -0.0718428069 -1.9490634291 2.8091623639 C -0.6358838028 -0.9464311808 3.1683893389 C -1.1969122725 0.2627895978 3.0575424385 C -1.6230085376 1.3704927746 2.7029821684 C -1.7442788674 2.4188408124 1.8901040258 C -1.7598924108 3.1405389685 0.8685854930 C -1.5728947471 3.4159880040 -0.4033984817 C -1.2714703921 3.1853056419 -1.5530546726 C -0.6361633257 2.6535416525 -2.6186469273 C -0.0187686232 1.7547532522 -3.1439782710 C 0.7075652922 0.6644444098 -3.3490830970 C 1.2485266891 -0.4121108277 -3.2485149825 C 1.5376673140 -1.6731101998 -2.8063397399 C 1.5586965550 -2.7340169291 -2.1565265625 C 1.5409146681 -3.5821251339 -1.1093738853 C 1.4319491994 -3.8721703458 0.0634197015 C 0.9800450801 -3.6986385185 1.3124757901 C 0.5639638099 -2.8747747826 2.1255510118 18 # ORCA AIMD Position Step 1611, t=1611.00 fs, E_Pot=-685.23396990 Hartree, Unit is Angstrom C -0.0790915697 -1.9468190552 2.8058521856 C -0.6338952097 -0.9511366472 3.1683806654 C -1.1991493587 0.2584781722 3.0644369105 C -1.6200804179 1.3696435535 2.7032297823 C -1.7423738268 2.4218909395 1.8933303440 C -1.7573989292 3.1396080127 0.8760143507 C -1.5702848515 3.4106883004 -0.3997297052 C -1.2709832325 3.1866050918 -1.5558324890 C -0.6272575924 2.6581436233 -2.6188985181 C -0.0158841544 1.7575088579 -3.1487503209 C 0.7036120879 0.6734787152 -3.3462279938 C 1.2479550406 -0.4077114011 -3.2475758278 C 1.5469559835 -1.6719059155 -2.8115198870 C 1.5647663609 -2.7309887619 -2.1604302496 C 1.5328026070 -3.5861039379 -1.1164617548 C 1.4253694258 -3.8730495447 0.0640148106 C 0.9735769154 -3.7045990048 1.3098221021 C 0.5615391322 -2.8816877969 2.1255955889 18 # ORCA AIMD Position Step 1612, t=1612.00 fs, E_Pot=-685.23438270 Hartree, Unit is Angstrom C -0.0856692430 -1.9457331295 2.8025341554 C -0.6328475189 -0.9541577216 3.1686712251 C -1.2021383286 0.2557930099 3.0712171610 C -1.6162179345 1.3670933782 2.7040566745 C -1.7408098053 2.4263518066 1.8950008437 C -1.7550752250 3.1372329100 0.8860436631 C -1.5677151817 3.4056388310 -0.3968834695 C -1.2701052048 3.1882480270 -1.5591355498 C -0.6190124575 2.6630552575 -2.6185339265 C -0.0130458908 1.7609144271 -3.1537144773 C 0.7002285813 0.6816987329 -3.3438141006 C 1.2475167125 -0.4045803208 -3.2462878310 C 1.5560246997 -1.6715196966 -2.8161248439 C 1.5710546819 -2.7263868253 -2.1652595867 C 1.5249026834 -3.5899383821 -1.1236840987 C 1.4186475103 -3.8741922947 0.0639325811 C 0.9670555244 -3.7096694091 1.3078587521 C 0.5593638279 -2.8900143981 2.1253281377 18 # ORCA AIMD Position Step 1613, t=1613.00 fs, E_Pot=-685.23502171 Hartree, Unit is Angstrom C -0.0912175756 -1.9463947211 2.7989517080 C -0.6329592385 -0.9551292889 3.1694009933 C -1.2058731655 0.2548226309 3.0778201374 C -1.6114449520 1.3629079788 2.7054355295 C -1.7395576473 2.4316848501 1.8957694225 C -1.7528892144 3.1338452032 0.8978293141 C -1.5651389759 3.4007690824 -0.3949813946 C -1.2689207841 3.1902913598 -1.5625419298 C -0.6114355365 2.6682455404 -2.6176191233 C -0.0104869302 1.7653329256 -3.1587615958 C 0.6978454462 0.6883400221 -3.3418766983 C 1.2470715218 -0.4023995778 -3.2446851616 C 1.5648008966 -1.6716367175 -2.8202830586 C 1.5775388512 -2.7205282359 -2.1707773676 C 1.5172130467 -3.5936433873 -1.1306661946 C 1.4118698282 -3.8755157324 0.0625794668 C 0.9604907310 -3.7139130718 1.3065980207 C 0.5572429412 -2.8994510870 2.1249706500 18 # ORCA AIMD Position Step 1614, t=1614.00 fs, E_Pot=-685.23547666 Hartree, Unit is Angstrom C -0.0956083452 -1.9489923827 2.7950094976 C -0.6342356938 -0.9540713973 3.1705928269 C -1.2102788187 0.2554670008 3.0842436827 C -1.6058781640 1.3574368690 2.7072222052 C -1.7385763427 2.4371383907 1.8965467088 C -1.7507996567 3.1300376894 0.9102327804 C -1.5625314500 3.3960087974 -0.3940349179 C -1.2675375270 3.1928020050 -1.5656076872 C -0.6044870401 2.6736384960 -2.6162830163 C -0.0083949151 1.7710524815 -3.1637898204 C 0.6968056466 0.6927836459 -3.3404366832 C 1.2464949013 -0.4008579946 -3.2428122402 C 1.5732207694 -1.6718734246 -2.8241765883 C 1.5841914931 -2.7138637581 -2.1766556868 C 1.5097418323 -3.5971931185 -1.1371348029 C 1.4050977355 -3.8769461539 0.0595061670 C 0.9539564553 -3.7174935181 1.3059058902 C 0.5549715346 -2.9096483080 2.1247955316 18 # ORCA AIMD Position Step 1615, t=1615.00 fs, E_Pot=-685.23557709 Hartree, Unit is Angstrom C -0.0989329312 -1.9533184917 2.7907676752 C -0.6364863976 -0.9513678288 3.1721430241 C -1.2151942521 0.2573885104 3.0905614507 C -1.5997264801 1.3513002949 2.7091705122 C -1.7378164313 2.4418387127 1.8983913340 C -1.7487604729 3.1265037133 0.9219496546 C -1.5598977504 3.3912917963 -0.3939245658 C -1.2660359516 3.1958289812 -1.5679832256 C -0.5981358203 2.6791697296 -2.6146380985 C -0.0068459341 1.7781984166 -3.1687375370 C 0.6972839709 0.6946974950 -3.3394951900 C 1.2457213085 -0.3997648357 -3.2407064558 C 1.5812285787 -1.6717799063 -2.8280304766 C 1.5909832739 -2.7069316444 -2.1825128509 C 1.5025152338 -3.6005067273 -1.1429911146 C 1.3983433061 -3.8784464241 0.0545148714 C 0.9475921949 -3.7206517025 1.3054915601 C 0.5523303613 -2.9202229086 2.1251187538 18 # ORCA AIMD Position Step 1616, t=1616.00 fs, E_Pot=-685.23544011 Hartree, Unit is Angstrom C -0.1014927610 -1.9588059316 2.7864486017 C -0.6393551937 -0.9477124837 3.1738482454 C -1.2204206850 0.2601121724 3.0969039351 C -1.5932467685 1.3452423042 2.7110032214 C -1.7372305736 2.4450057843 1.9022541620 C -1.7467289194 3.1238725377 0.9317898042 C -1.5572602906 3.3865774051 -0.3944579366 C -1.2645046549 3.1994243431 -1.5693781392 C -0.5923292516 2.6847783070 -2.6128239801 C -0.0057856393 1.7866954987 -3.1735961180 C 0.6992697570 0.6940696516 -3.3390334695 C 1.2447365383 -0.3989947057 -3.2384155119 C 1.5887917107 -1.6709938909 -2.8320382344 C 1.5978809068 -2.7002598134 -2.1879755094 C 1.4955685706 -3.6034681926 -1.1482730467 C 1.3915829627 -3.8799891569 0.0476066908 C 0.9415606296 -3.7236639900 1.3049902948 C 0.5491529923 -2.9308567341 2.1262050273 18 # ORCA AIMD Position Step 1617, t=1617.00 fs, E_Pot=-685.23547727 Hartree, Unit is Angstrom C -0.1037023766 -1.9646920798 2.7823699106 C -0.6424120752 -0.9439420859 3.1754529652 C -1.2257326867 0.2630592339 3.1034455795 C -1.5867166801 1.3400447678 2.7124499314 C -1.7367808016 2.4461243587 1.9087530021 C -1.7446713060 3.1225660184 0.9389141538 C -1.5546582274 3.3818523267 -0.3953874162 C -1.2630110134 3.2036271868 -1.5696195163 C -0.5870248067 2.6904302115 -2.6109620006 C -0.0050236340 1.7962551121 -3.1784107646 C 0.7025573828 0.6912305461 -3.3390188939 C 1.2435858093 -0.3985143606 -3.2359913997 C 1.5959000434 -1.6692822851 -2.8363348216 C 1.6048485871 -2.6943088907 -2.1927251464 C 1.4889504412 -3.6059337159 -1.1531468096 C 1.3847537257 -3.8815610973 0.0389940117 C 0.9360266026 -3.7267947511 1.3040053872 C 0.5453340620 -2.9413181758 2.1282398487 18 # ORCA AIMD Position Step 1618, t=1618.00 fs, E_Pot=-685.23596420 Hartree, Unit is Angstrom C -0.1059730555 -1.9702155342 2.7788526793 C -0.6452577901 -0.9408441949 3.1767060649 C -1.2308864598 0.2655861564 3.1103776104 C -1.5804083677 1.3364388391 2.7132830245 C -1.7364390306 2.4450740136 1.9179896300 C -1.7425627915 3.1226856953 0.9430033628 C -1.5521555615 3.3771292394 -0.3963907475 C -1.2615522964 3.2084282639 -1.5687345878 C -0.5822346871 2.6961484425 -2.6090935090 C -0.0042710489 1.8064282138 -3.1832627964 C 0.7067773425 0.6868127618 -3.3394194297 C 1.2423900181 -0.3984519221 -3.2334699185 C 1.6025541700 -1.6665360966 -2.8409833396 C 1.6118425791 -2.6894051503 -2.1965410856 C 1.4827271204 -3.6077367212 -1.1579225806 C 1.3777666640 -3.8831887920 0.0291044840 C 0.9311342547 -3.7302440185 1.3021727813 C 0.5408155478 -2.9514543189 2.1313269707 18 # ORCA AIMD Position Step 1619, t=1619.00 fs, E_Pot=-685.23673153 Hartree, Unit is Angstrom C -0.1086425737 -1.9747463595 2.7761718923 C -0.6475833660 -0.9390406213 3.1774029184 C -1.2356724092 0.2671376354 3.1178569109 C -1.5745316390 1.3349283192 2.7133871869 C -1.7361924616 2.4421910663 1.9294773404 C -1.7403900546 3.1239728586 0.9443262058 C -1.5498323912 3.3724463439 -0.3971103121 C -1.2600759192 3.2137860253 -1.5669080640 C -0.5779971396 2.7019775773 -2.6072159875 C -0.0031969836 1.8166845899 -3.1882447257 C 0.7114603198 0.6816413825 -3.3402085538 C 1.2413136529 -0.3990167957 -3.2308838483 C 1.6087683220 -1.6628414473 -2.8459382974 C 1.6188156560 -2.6856942573 -2.1993327206 C 1.4769771177 -3.6087114415 -1.1629819241 C 1.3705219568 -3.8849181855 0.0184903106 C 0.9269674463 -3.7340997536 1.2992432487 C 0.5356095453 -2.9612249145 2.1354391342 18 # ORCA AIMD Position Step 1620, t=1620.00 fs, E_Pot=-685.23732103 Hartree, Unit is Angstrom C -0.1119235055 -1.9778870887 2.7745116502 C -0.6492102285 -0.9389048300 3.1774137761 C -1.2399531766 0.2673675502 3.1259620208 C -1.5691921454 1.3356584390 2.7128082034 C -1.7360440422 2.4381945585 1.9422531376 C -1.7381522433 3.1258902178 0.9436230081 C -1.5477754112 3.3678588013 -0.3971842839 C -1.2584919971 3.2196341932 -1.5644412705 C -0.5743508280 2.7079537594 -2.6053084175 C -0.0014909741 1.8265084364 -3.1934304911 C 0.7161136574 0.6766014480 -3.3413684524 C 1.2405285582 -0.4004276898 -3.2282683283 C 1.6145727438 -1.6584840222 -2.8510447204 C 1.6257212753 -2.6831289444 -2.2011488992 C 1.4717806129 -3.6087181938 -1.1687076234 C 1.3629241799 -3.8868023435 0.0077361416 C 0.9235277612 -3.7383188013 1.2951286541 C 0.5297937852 -2.9706994845 2.1404119358 18 # ORCA AIMD Position Step 1621, t=1621.00 fs, E_Pot=-685.23736365 Hartree, Unit is Angstrom C -0.1158768026 -1.9795267291 2.7739374350 C -0.6501075788 -0.9405274464 3.1766973074 C -1.2436791970 0.2662046439 3.1346680856 C -1.5643751386 1.3383663933 2.7117676477 C -1.7360106015 2.4340169242 1.9551155731 C -1.7358605421 3.1277766925 0.9418759492 C -1.5460663071 3.3634282917 -0.3962883957 C -1.2566896444 3.2258928221 -1.5616911996 C -0.5713083326 2.7140734828 -2.6033598315 C 0.0010865043 1.8354837792 -3.1988486792 C 0.7202981842 0.6724962862 -3.3428877266 C 1.2401721782 -0.4028309955 -3.2256669336 C 1.6200148699 -1.6539057034 -2.8560632758 C 1.6325158730 -2.6814970602 -2.2021596922 C 1.4672056606 -3.6076632470 -1.1754065485 C 1.3548966057 -3.8888910221 -0.0026425706 C 0.9207368574 -3.7427377102 1.2899076664 C 0.5234891485 -2.9800305827 2.1459707703 18 # ORCA AIMD Position Step 1622, t=1622.00 fs, E_Pot=-685.23681795 Hartree, Unit is Angstrom C -0.1204057034 -1.9798555229 2.7743885782 C -0.6503870057 -0.9437220163 3.1753006248 C -1.2468802367 0.2638420487 3.1438495908 C -1.5599605368 1.3424311296 2.7106373060 C -1.7361190710 2.4306188373 1.9668717782 C -1.7335344909 3.1290027894 0.9400702802 C -1.5447687304 3.3592114048 -0.3941795819 C -1.2545578890 3.2324816573 -1.5589980445 C -0.5688351125 2.7202694616 -2.6013941087 C 0.0046702963 1.8433518651 -3.2044631215 C 0.7236925117 0.6699227243 -3.3447549065 C 1.2403066594 -0.4062207745 -3.2231388014 C 1.6251561996 -1.6496308252 -2.8607148416 C 1.6391657299 -2.6804828367 -2.2026164953 C 1.4632983121 -3.6055189620 -1.1832396496 C 1.3463871633 -3.8912139808 -0.0122812166 C 0.9184478920 -3.7471057346 1.2837977598 C 0.5168332412 -2.9894101321 2.1517737400 18 # ORCA AIMD Position Step 1623, t=1623.00 fs, E_Pot=-685.23594247 Hartree, Unit is Angstrom C -0.1252764160 -1.9793306809 2.7756910443 C -0.6502803162 -0.9480649179 3.1733495649 C -1.2496380902 0.2606606615 3.1533062314 C -1.5557607768 1.3470074745 2.7098776962 C -1.7364013455 2.4288383779 1.9765220908 C -1.7311988768 3.1290727310 0.9390282875 C -1.5439152125 3.3552539032 -0.3907418118 C -1.2520104782 3.2393328188 -1.5566085669 C -0.5668361283 2.7263987829 -2.5994901354 C 0.0092822321 1.8500249785 -3.2101672463 C 0.7261277659 0.6691958914 -3.3469500035 C 1.2408927633 -0.4103853534 -3.2207636833 C 1.6300674411 -1.6461838198 -2.8647289826 C 1.6456491328 -2.6797385618 -2.2028036926 C 1.4600743358 -3.6023371905 -1.1921730509 C 1.3373776851 -3.8937670519 -0.0210238376 C 0.9164674463 -3.7511304463 1.2771091777 C 0.5099591340 -2.9990253701 2.1574608342 18 # ORCA AIMD Position Step 1624, t=1624.00 fs, E_Pot=-685.23514147 Hartree, Unit is Angstrom C -0.1301534805 -1.9786109436 2.7775859146 C -0.6501026005 -0.9529653353 3.1710298037 C -1.2520525380 0.2571280856 3.1627997198 C -1.5515725021 1.3512136371 2.7099477387 C -1.7368833799 2.4292707267 1.9833835356 C -1.7288810871 3.1276740388 0.9393173106 C -1.5434982449 3.3515879245 -0.3860154564 C -1.2490002628 3.2463940502 -1.5546278283 C -0.5651639690 2.7322550153 -2.5977776839 C 0.0148402853 1.8555728616 -3.2157929111 C 0.7275929394 0.6703309473 -3.3494386639 C 1.2417926070 -0.4149167532 -3.2186406836 C 1.6348176284 -1.6440018105 -2.8678902439 C 1.6519580160 -2.6789521712 -2.2029929778 C 1.4575170422 -3.5982499658 -1.2019671819 C 1.3278839070 -3.8965071761 -0.0289291233 C 0.9145846028 -3.7545208851 1.2701892390 C 0.5029763088 -3.0090214480 2.1626967690 18 # ORCA AIMD Position Step 1625, t=1625.00 fs, E_Pot=-685.23476385 Hartree, Unit is Angstrom C -0.1346582296 -1.9784467329 2.7797737379 C -0.6501974348 -0.9577683143 3.1685580996 C -1.2542173717 0.2537108658 3.1720887045 C -1.5472221483 1.3543057308 2.7112168357 C -1.7375740964 2.4321803932 1.9871636573 C -1.7266080203 3.1246939523 0.9412100746 C -1.5434671531 3.3482351395 -0.3802119003 C -1.2455267265 3.2536270313 -1.5529946717 C -0.5636374913 2.7375922127 -2.5964215503 C 0.0211810066 1.8601866918 -3.2211292900 C 0.7282127302 0.6730786990 -3.3521722557 C 1.2427944341 -0.4192666292 -3.2168792958 C 1.6394624279 -1.6433655413 -2.8700717757 C 1.6580957478 -2.6778961952 -2.2034092614 C 1.4555782587 -3.5934626108 -1.2122020900 C 1.3179565124 -3.8993525055 -0.0362374353 C 0.9125952446 -3.7570257511 1.2633720969 C 0.4959671094 -3.0194808385 2.1672021632 18 # ORCA AIMD Position Step 1626, t=1626.00 fs, E_Pot=-685.23493453 Hartree, Unit is Angstrom C -0.1384310893 -1.9795552104 2.7819659833 C -0.6508774094 -0.9618752925 3.1661456694 C -1.2561997536 0.2508035082 3.1809581846 C -1.5426065677 1.3558207868 2.7138945576 C -1.7384528467 2.4374513287 1.9879915569 C -1.7244062909 3.1202157419 0.9446776435 C -1.5437319833 3.3452119641 -0.3736852609 C -1.2416296478 3.2609961735 -1.5515110542 C -0.5620692608 2.7421598348 -2.5955901212 C 0.0280838062 1.8641376888 -3.2259480061 C 0.7282057842 0.6770080278 -3.3550920053 C 1.2436631595 -0.4228597157 -3.2155841389 C 1.6440295133 -1.6443389442 -2.8712580566 C 1.6640741736 -2.6764605761 -2.2042090841 C 1.4541848579 -3.5882332077 -1.2223352933 C 1.3076711760 -3.9021953274 -0.0432940184 C 0.9103268525 -3.7584530848 1.2569345641 C 0.4889838974 -3.0304178332 2.1707667741 18 # ORCA AIMD Position Step 1627, t=1627.00 fs, E_Pot=-685.23541783 Hartree, Unit is Angstrom C -0.1412135811 -1.9824640682 2.7839452070 C -0.6523529152 -0.9648825145 3.1639531083 C -1.2580388944 0.2486970756 3.1892353192 C -1.5377034504 1.3556245008 2.7180079699 C -1.7394687552 2.4445878014 1.9864177996 C -1.7222990887 3.1145120939 0.9493923601 C -1.5441717137 3.3425342156 -0.3669027489 C -1.2373810491 3.2684621159 -1.5498731524 C -0.5602886079 2.7457357343 -2.5954300330 C 0.0353002994 1.8677334878 -3.2300286193 C 0.7278423471 0.6815848336 -3.3581360774 C 1.2441785798 -0.4251774850 -3.2148410177 C 1.6485134723 -1.6467538538 -2.8715511898 C 1.6699109587 -2.6746602060 -2.2054691823 C 1.4532453904 -3.5828510300 -1.2317739024 C 1.2971237397 -3.9049129173 -0.0504794916 C 0.9076514108 -3.7586943355 1.2510657108 C 0.4820563698 -3.0417833172 2.1732622466 18 # ORCA AIMD Position Step 1628, t=1628.00 fs, E_Pot=-685.23572795 Hartree, Unit is Angstrom C -0.1429073101 -1.9873960321 2.7856108471 C -0.6546812765 -0.9666858833 3.1620536637 C -1.2597440596 0.2475542475 3.1968052096 C -1.5325710423 1.3539002475 2.7234159664 C -1.7405459010 2.4527784403 1.9833600572 C -1.7203032557 3.1080242716 0.9547514064 C -1.5446493503 3.3402179571 -0.3603776631 C -1.2328649164 3.2759747333 -1.5477388967 C -0.5581653269 2.7481601880 -2.5960373597 C 0.0425831109 1.8712787699 -3.2331843332 C 0.7274034610 0.6862582106 -3.3612474027 C 1.2441716757 -0.4258379856 -3.2147051011 C 1.6528750052 -1.6502235707 -2.8711605957 C 1.6756283887 -2.6726280133 -2.2071853048 C 1.4526615214 -3.5776046453 -1.2399576290 C 1.2864131643 -3.9073839725 -0.0581339304 C 0.9044958477 -3.7577333668 1.2458423780 C 0.4751918806 -3.0534781621 2.1746456046 18 # ORCA AIMD Position Step 1629, t=1629.00 fs, E_Pot=-685.23541896 Hartree, Unit is Angstrom C -0.1435897773 -1.9942385611 2.7869894040 C -0.6577574103 -0.9675039336 3.1604235710 C -1.2612942599 0.2473948127 3.2036205728 C -1.5273308937 1.3510898571 2.7298521194 C -1.7415975787 2.4610099904 1.9799948086 C -1.7184281624 3.1013158969 0.9599459636 C -1.5450300413 3.3382824035 -0.3545969608 C -1.2281483297 3.2834676035 -1.5448132931 C -0.5556316756 2.7493610063 -2.5974270297 C 0.0497178122 1.8750379083 -3.2352824752 C 0.7271393677 0.6905420814 -3.3643821456 C 1.2435504802 -0.4246525470 -3.2151936997 C 1.6570459746 -1.6541799736 -2.8703815712 C 1.6812518773 -2.6705939691 -2.2092837965 C 1.4523396911 -3.5727488592 -1.2464333810 C 1.2756221787 -3.9095077455 -0.0664829788 C 0.9008450458 -3.7556399251 1.2412139727 C 0.4683745300 -3.0653690121 2.1749539280 18 # ORCA AIMD Position Step 1630, t=1630.00 fs, E_Pot=-685.23448984 Hartree, Unit is Angstrom C -0.1434906974 -2.0025889388 2.7882179866 C -0.6613437215 -0.9678218039 3.1589545989 C -1.2626375064 0.2480955686 3.2097018984 C -1.5221450460 1.3477958255 2.7369831467 C -1.7425399334 2.4682282106 1.9775879858 C -1.7166761513 3.0949935999 0.9640780680 C -1.5451969610 3.3367478584 -0.3499583349 C -1.2232610651 3.2908574623 -1.5409096659 C -0.5526951514 2.7493712718 -2.5995190125 C 0.0565504008 1.8791976623 -3.2362585653 C 0.7272411274 0.6940779965 -3.3675139741 C 1.2423064401 -0.4216317837 -3.2162883191 C 1.6609395602 -1.6579541029 -2.8695557240 C 1.6868073139 -2.6688498692 -2.2116392731 C 1.4522049690 -3.5684744184 -1.2509119614 C 1.2648028214 -3.9112175526 -0.0755988497 C 0.8967384315 -3.7525605074 1.2370055343 C 0.4615620819 -3.0772990577 2.1742985469 18 # ORCA AIMD Position Step 1631, t=1631.00 fs, E_Pot=-685.23347436 Hartree, Unit is Angstrom C -0.1429417001 -2.0118529926 2.7895050708 C -0.6651238747 -0.9682838801 3.1574865680 C -1.2636942504 0.2494042518 3.2151280896 C -1.5171926378 1.3446890079 2.7444608921 C -1.7433015230 2.4735192931 1.9772660392 C -1.7150452006 3.0895855320 0.9663574840 C -1.5450631674 3.3356369932 -0.3467345063 C -1.2181818115 3.2980425711 -1.5359968513 C -0.5494469300 2.7483375738 -2.6021297097 C 0.0630081198 1.8838343678 -3.2361243905 C 0.7278190658 0.6966782157 -3.3706351189 C 1.2405112329 -0.4169703625 -3.2179400181 C 1.6644622814 -1.6608792752 -2.8690168474 C 1.6923169305 -2.6676864481 -2.2141109754 C 1.4522120690 -3.5648910117 -1.2533034913 C 1.2539698296 -3.9124878702 -0.0853754184 C 0.8922623520 -3.7487084835 1.2329301092 C 0.4546872668 -3.0890916984 2.1728584694 18 # ORCA AIMD Position Step 1632, t=1632.00 fs, E_Pot=-685.23302561 Hartree, Unit is Angstrom C -0.1423054420 -2.0213785386 2.7910771356 C -0.6687723669 -0.9695498338 3.1558500058 C -1.2643621396 0.2509717995 3.2200141770 C -1.5126469646 1.3424180307 2.7519641276 C -1.7438249109 2.4762733438 1.9797737510 C -1.7135380084 3.0854117299 0.9663249018 C -1.5445809842 3.3349755457 -0.3450498962 C -1.2128339603 3.3049026151 -1.5302280540 C -0.5460598992 2.7465160635 -2.6049770693 C 0.0691084176 1.8888941312 -3.2349678641 C 0.7288880952 0.6983539324 -3.3737555523 C 1.2383109518 -0.4110291822 -3.2200748962 C 1.6675224296 -1.6623862293 -2.8690386498 C 1.6977923241 -2.6673323962 -2.2165812587 C 1.4523544891 -3.5620169428 -1.2537327485 C 1.2431026857 -3.9133415148 -0.0955191864 C 0.8875359110 -3.7443392983 1.2286257110 C 0.4476644124 -3.1005527800 2.1708625889 18 # ORCA AIMD Position Step 1633, t=1633.00 fs, E_Pot=-685.23334784 Hartree, Unit is Angstrom C -0.1419143013 -2.0305688594 2.7931323434 C -0.6720125658 -0.9721701273 3.1539027184 C -1.2645258096 0.2524062870 3.2244801559 C -1.5086554008 1.3415183231 2.7592351547 C -1.7440648589 2.4762935002 1.9852916133 C -1.7121697601 3.0824947531 0.9640215145 C -1.5437471173 3.3347914461 -0.3448730233 C -1.2070938713 3.3113021729 -1.5239431733 C -0.5427750257 2.7442561594 -2.6076997423 C 0.0749509870 1.8941916536 -3.2329467956 C 0.7303663482 0.6993165197 -3.3768986584 C 1.2359160031 -0.4043069323 -3.2226001435 C 1.6700389505 -1.6620901368 -2.8697859387 C 1.7032288326 -2.6678917920 -2.2189943458 C 1.4526685900 -3.5597813055 -1.2525333240 C 1.2321544041 -3.9138514637 -0.1055640425 C 0.8826920088 -3.7397228610 1.2237092251 C 0.4404019513 -3.1114757887 2.1685646558 18 # ORCA AIMD Position Step 1634, t=1634.00 fs, E_Pot=-685.23404259 Hartree, Unit is Angstrom C -0.1420243813 -2.0389721453 2.7958053989 C -0.6746591769 -0.9764942782 3.1515551872 C -1.2640733752 0.2533421353 3.2286193312 C -1.5053165430 1.3423249866 2.7661144672 C -1.7439880918 2.4738123789 1.9933954192 C -1.7109712196 3.0805518594 0.9600174465 C -1.5426038913 3.3351110540 -0.3460194946 C -1.2008056691 3.3171019288 -1.5176400842 C -0.5398714359 2.7419648511 -2.6098957423 C 0.0806972551 1.8994385289 -3.2302711970 C 0.7320885147 0.6999482993 -3.3800980263 C 1.2335812790 -0.3973961718 -3.2254115818 C 1.6719507385 -1.6598509607 -2.8712831748 C 1.7086044071 -2.6693006455 -2.2213823212 C 1.4532300433 -3.5580362661 -1.2502143298 C 1.2210618397 -3.9141353621 -0.1149229756 C 0.8778508705 -3.7351100806 1.2178428665 C 0.4328197889 -3.1216602056 2.1662088212 18 # ORCA AIMD Position Step 1635, t=1635.00 fs, E_Pot=-685.23456878 Hartree, Unit is Angstrom C -0.1427860746 -2.0463435614 2.7991477102 C -0.6766418145 -0.9826208027 3.1487838079 C -1.2629143055 0.2535103808 3.2324729251 C -1.5026618811 1.3449055730 2.7725693365 C -1.7435773126 2.4694060930 2.0031881154 C -1.7099826838 3.0790798549 0.9552666222 C -1.5412340870 3.3359536682 -0.3481708015 C -1.1937999955 3.3221758117 -1.5119128820 C -0.5376210094 2.7400494588 -2.6111764402 C 0.0865337444 1.9043048436 -3.2271708055 C 0.7338411671 0.7007359643 -3.3833920852 C 1.2315759544 -0.3909134334 -3.2284053926 C 1.6732228382 -1.6557850081 -2.8734145791 C 1.7138837142 -2.6713227582 -2.2238691373 C 1.4541429225 -3.5565828978 -1.2473894107 C 1.2097555351 -3.9143395916 -0.1229786161 C 0.8730885476 -3.7306950679 1.2108009472 C 0.4248633138 -3.1309414781 2.1639867076 18 # ORCA AIMD Position Step 1636, t=1636.00 fs, E_Pot=-685.23473736 Hartree, Unit is Angstrom C -0.1442325762 -2.0526702063 2.8031229831 C -0.6780127344 -0.9903902988 3.1456331420 C -1.2609922436 0.2527842046 3.2360163342 C -1.5006471427 1.3490389164 2.7787039861 C -1.7428360430 2.4638418782 2.0135363120 C -1.7092423376 3.0774932655 0.9508574630 C -1.5397470286 3.3373263273 -0.3509163654 C -1.1859181658 3.3264270003 -1.5073614487 C -0.5362361542 2.7388497358 -2.6112286445 C 0.0926258874 1.9084990881 -3.2238507566 C 0.7354086315 0.7021711290 -3.3868177307 C 1.2301451591 -0.3854104514 -3.2314927177 C 1.6738499833 -1.6502241367 -2.8759527401 C 1.7190224955 -2.6735893170 -2.2266482359 C 1.4555195923 -3.5552063726 -1.2446748188 C 1.1981760726 -3.9146136626 -0.1292041828 C 0.8684118739 -3.7265863334 1.2025241363 C 0.4165161347 -3.1392168633 2.1620013695 18 # ORCA AIMD Position Step 1637, t=1637.00 fs, E_Pot=-685.23479498 Hartree, Unit is Angstrom C -0.1462855466 -2.0581623899 2.8076137222 C -0.6789327598 -0.9994093790 3.1422107518 C -1.2582870707 0.2511871447 3.2391636378 C -1.4991628629 1.3542477283 2.7847394926 C -1.7417905362 2.4579286176 2.0233020480 C -1.7087773606 3.0752542573 0.9477701304 C -1.5382570488 3.3392186773 -0.3538132986 C -1.1770418745 3.3297954841 -1.5044879553 C -0.5358208036 2.7385766786 -2.6098682027 C 0.0990659700 1.9118426704 -3.2204495601 C 0.7366271063 0.7046389070 -3.3904007060 C 1.2294676079 -0.3812836576 -3.2346132335 C 1.6738552065 -1.6436383378 -2.8786099098 C 1.7239707263 -2.6756702223 -2.2299385217 C 1.4574559105 -3.5537171173 -1.2425771186 C 1.1862985797 -3.9150777038 -0.1332836983 C 0.8637474701 -3.7227955650 1.1931509097 C 0.4078068035 -3.1464559102 2.1602489768 18 # ORCA AIMD Position Step 1638, t=1638.00 fs, E_Pot=-685.23509793 Hartree, Unit is Angstrom C -0.1487724882 -2.0632114928 2.8124376617 C -0.6796499388 -1.0091018476 3.1386741497 C -1.2548132728 0.2488655934 3.2417816722 C -1.4980543697 1.3598797638 2.7909708374 C -1.7404847483 2.4523922964 2.0315184997 C -1.7085938253 3.0719642216 0.9467056462 C -1.5368595471 3.3415992850 -0.3564588658 C -1.1671285485 3.3322653750 -1.5035934837 C -0.5363412636 2.7392732176 -2.6070780395 C 0.1058399156 1.9143163369 -3.2170131981 C 0.7374258676 0.7083236724 -3.3941458782 C 1.2296230448 -0.3787023360 -3.2377454885 C 1.6732834539 -1.6365472991 -2.8810921293 C 1.7286783192 -2.6771534579 -2.2339313535 C 1.4600064752 -3.5519846242 -1.2414034474 C 1.1741601137 -3.9157950919 -0.1352037952 C 0.8589461584 -3.7192473028 1.1830150039 C 0.3988079206 -3.1526924631 2.1586265289 18 # ORCA AIMD Position Step 1639, t=1639.00 fs, E_Pot=-685.23574846 Hartree, Unit is Angstrom C -0.1514616615 -2.0683176500 2.8173735829 C -0.6804599146 -1.0187874957 3.1352131696 C -1.2506127998 0.2460428777 3.2437171430 C -1.4971485863 1.3652231805 2.7977072015 C -1.7389720294 2.4477865009 2.0374986619 C -1.7086768887 3.0674094097 0.9479984209 C -1.5356063766 3.3444150668 -0.3585570176 C -1.1562421532 3.3338682309 -1.5046965099 C -0.5376183010 2.7408069115 -2.6030188731 C 0.1128165933 1.9160694516 -3.2134928531 C 0.7378467768 0.7131615632 -3.3980333527 C 1.2305791472 -0.3775806208 -3.2409082759 C 1.6721961008 -1.6294478033 -2.8831426093 C 1.7330919757 -2.6777121377 -2.2387491463 C 1.4631656127 -3.5499505690 -1.2412225946 C 1.1618798913 -3.9167591055 -0.1352895746 C 0.8538063953 -3.7158061116 1.1726109089 C 0.3896287813 -3.1580068683 2.1569618223 18 # ORCA AIMD Position Step 1640, t=1640.00 fs, E_Pot=-685.23653678 Hartree, Unit is Angstrom C -0.1541085226 -2.0739967570 2.8221940861 C -0.6816573646 -1.0277816187 3.1320232618 C -1.2457429088 0.2429636539 3.2448244022 C -1.4962865511 1.3696300072 2.8052083159 C -1.7373006077 2.4444295924 2.0408990482 C -1.7089923455 3.0615733410 0.9515918662 C -1.5344912237 3.3475900530 -0.3599512654 C -1.1445671459 3.3346846417 -1.5075040422 C -0.5393475752 2.7428993070 -2.5980083514 C 0.1197701064 1.9173835543 -3.2097676915 C 0.7380358863 0.7188568784 -3.4020179624 C 1.2322016740 -0.3776028164 -3.2441565986 C 1.6706628619 -1.6227504312 -2.8845762029 C 1.7371576420 -2.6771571705 -2.2444110238 C 1.4668655785 -3.5476197913 -1.2418910742 C 1.1496581759 -3.9178975399 -0.1341651160 C 0.8481053967 -3.7123115136 1.1625264459 C 0.3803938058 -3.1625012307 2.1550586871 18 # ORCA AIMD Position Step 1641, t=1641.00 fs, E_Pot=-685.23709892 Hartree, Unit is Angstrom C -0.1565163254 -2.0806622201 2.8267097809 C -0.6834771862 -1.0355196261 3.1292700183 C -1.2402709960 0.2398556506 3.2449884052 C -1.4953415375 1.3726076212 2.8136413665 C -1.7355067471 2.4423739119 2.0417428684 C -1.7094874492 3.0546263531 0.9570672795 C -1.5334474874 3.3510298594 -0.3606400232 C -1.1324052306 3.3348489869 -1.5114182656 C -0.5411414805 2.7451750263 -2.5924873823 C 0.1264296483 1.9186079790 -3.2056827968 C 0.7382101310 0.7249497188 -3.4060379603 C 1.2342827448 -0.3782839151 -3.2475717607 C 1.6687560540 -1.6167481254 -2.8852928170 C 1.7408245256 -2.6754577916 -2.2508271133 C 1.4709901641 -3.5450378886 -1.2431211661 C 1.1377537976 -3.9190952540 -0.1326583842 C 0.8416322046 -3.7086133382 1.1533625816 C 0.3712210816 -3.1662816063 2.1527416578 18 # ORCA AIMD Position Step 1642, t=1642.00 fs, E_Pot=-685.23713790 Hartree, Unit is Angstrom C -0.1585850583 -2.0885314422 2.8308039280 C -0.6860481261 -1.0416600232 3.1270630280 C -1.2342629024 0.2368930112 3.2441383674 C -1.4942396418 1.3738960660 2.8230456688 C -1.7336023968 2.4413910479 2.0404182688 C -1.7100988148 3.0469017467 0.9637035403 C -1.5323617518 3.3546279839 -0.3607382711 C -1.1201416834 3.3345402403 -1.5156289896 C -0.5425849240 2.7472301868 -2.5869562523 C 0.1325334788 1.9200849788 -3.2010923731 C 0.7386120275 0.7309162275 -3.4100251189 C 1.2365857713 -0.3790730640 -3.2512435104 C 1.6665408317 -1.6115887789 -2.8852834812 C 1.7440497511 -2.6727406024 -2.2578043851 C 1.4753970579 -3.5422623317 -1.2445747119 C 1.1264442534 -3.9202171716 -0.1316496777 C 0.8342186169 -3.7046033792 1.1456307774 C 0.3622030175 -3.1694406568 2.1498927715 18 # ORCA AIMD Position Step 1643, t=1643.00 fs, E_Pot=-685.23657992 Hartree, Unit is Angstrom C -0.1603454549 -2.0975615736 2.8344549003 C -0.6893629851 -1.0461487209 3.1254397691 C -1.2277767460 0.2341794957 3.2422544240 C -1.4929625781 1.3734788709 2.8333333052 C -1.7315755387 2.4410102639 2.0376279575 C -1.7107588846 3.0388581418 0.9705628533 C -1.5310940392 3.3582740702 -0.3604326371 C -1.1082008658 3.3339664228 -1.5192257827 C -0.5432918191 2.7486971942 -2.5819091571 C 0.1378781928 1.9220816952 -3.1958963554 C 0.7394666951 0.7362651059 -3.4139144469 C 1.2388861971 -0.3794453435 -3.2552560915 C 1.6640693806 -1.6072802481 -2.8846197127 C 1.7468010003 -2.6692589653 -2.2650741904 C 1.4799426418 -3.5393408041 -1.2459409212 C 1.1159856748 -3.9211286103 -0.1319289555 C 0.8257648450 -3.7002412206 1.1396665951 C 0.3533928634 -3.1720484221 2.1464742736 18 # ORCA AIMD Position Step 1644, t=1644.00 fs, E_Pot=-685.23567041 Hartree, Unit is Angstrom C -0.1619634683 -2.1074415243 2.8377401318 C -0.6932753316 -1.0492300188 3.1243645056 C -1.2208617968 0.2317483655 3.2393684469 C -1.4915399421 1.3715525283 2.8443109622 C -1.7293975677 2.4406022448 2.0342792917 C -1.7114022575 3.0310198995 0.9766130457 C -1.5295026049 3.3618631669 -0.3599294987 C -1.0969966837 3.3333466370 -1.5213184998 C -0.5429529299 2.7492944263 -2.5777753185 C 0.1423560106 1.9247399979 -3.1900665055 C 0.7409492453 0.7406093570 -3.4176492436 C 1.2409978354 -0.3789595933 -3.2596787595 C 1.6613784188 -1.6037184307 -2.8834315825 C 1.7490580892 -2.6653505158 -2.2723276416 C 1.4845004900 -3.5362990697 -1.2469839446 C 1.1065816798 -3.9217067881 -0.1340891603 C 0.8162548167 -3.6955674688 1.1355718130 C 0.3448008101 -3.1741497084 2.1425343196 18 # ORCA AIMD Position Step 1645, t=1645.00 fs, E_Pot=-685.23493260 Hartree, Unit is Angstrom C -0.1637105187 -2.1176478742 2.8408166690 C -0.6975305445 -1.0513829195 3.1237455694 C -1.2135557300 0.2295596887 3.2355597208 C -1.4900378357 1.3684721127 2.8557140630 C -1.7270310767 2.4394999754 2.0313236635 C -1.7119728626 3.0238988808 0.9808798851 C -1.5274657631 3.3653021306 -0.3594052326 C -1.0868794448 3.3328775263 -1.5211684776 C -0.5413816492 2.7488778858 -2.5748470592 C 0.1459756614 1.9280430832 -3.1836634133 C 0.7431627922 0.7437178596 -3.4211834728 C 1.2427914208 -0.3773091334 -3.2645561781 C 1.6584905264 -1.6007190156 -2.8818867066 C 1.7508143370 -2.6613848766 -2.2792522382 C 1.4889731850 -3.5331380886 -1.2475721103 C 1.0983611897 -3.9218468511 -0.1384475313 C 0.8057630610 -3.6907103119 1.1331800747 C 0.3363938943 -3.1757597737 2.1382082091 18 # ORCA AIMD Position Step 1646, t=1646.00 fs, E_Pot=-685.23490124 Hartree, Unit is Angstrom C -0.1659117850 -2.1275410286 2.8438871797 C -0.7018161717 -1.0532150308 3.1234626410 C -1.2058862765 0.2275079967 3.2309481537 C -1.4885447270 1.3646880279 2.8672416264 C -1.7244386195 2.4371354217 2.0295631313 C -1.7124294970 3.0178999192 0.9826225164 C -1.5249020837 3.3685146929 -0.3589657032 C -1.0780908941 3.3327002179 -1.5182999511 C -0.5385495802 2.7474804728 -2.5732192925 C 0.1488685128 1.9318036848 -3.1768452412 C 0.7461263956 0.7455431455 -3.4244826888 C 1.2442072784 -0.3743556615 -3.2699010645 C 1.6554162682 -1.5980562663 -2.8801667249 C 1.7520741775 -2.6577143595 -2.2855632212 C 1.4932997659 -3.5298345594 -1.2476896569 C 1.0913698247 -3.9214668561 -0.1450175570 C 0.7944527252 -3.6858797420 1.1320680784 C 0.3281027125 -3.1768640090 2.1337101149 18 # ORCA AIMD Position Step 1647, t=1647.00 fs, E_Pot=-685.23572578 Hartree, Unit is Angstrom C -0.1688853649 -2.1364784167 2.8471593197 C -0.7058187777 -1.0553402209 3.1233954350 C -1.1978759156 0.2254382402 3.2256831753 C -1.4871565126 1.3606827905 2.8785874875 C -1.7215908148 2.4331625631 2.0294668174 C -1.7127491302 3.0132321712 0.9814976255 C -1.5217864747 3.3714443151 -0.3586129270 C -1.0707328983 3.3328750477 -1.5125816561 C -0.5346066319 2.7453328500 -2.5727531415 C 0.1512819730 1.9356719437 -3.1698672314 C 0.7497703705 0.7462308276 -3.4275248008 C 1.2452624668 -0.3701515197 -3.2756868509 C 1.6521592668 -1.5955022930 -2.8784460115 C 1.7528503167 -2.6546294261 -2.2910290424 C 1.4974589612 -3.5263433237 -1.2474394121 C 1.0855708482 -3.9205153175 -0.1535210395 C 0.7825618070 -3.6813475348 1.1316115645 C 0.3198336437 -3.1774216106 2.1293141760 18 # ORCA AIMD Position Step 1648, t=1648.00 fs, E_Pot=-685.23700123 Hartree, Unit is Angstrom C -0.1728860964 -2.1439250665 2.8508062504 C -0.7092774776 -1.0582645560 3.1234494977 C -1.1895469312 0.2231716403 3.2199283808 C -1.4859613192 1.3569075678 2.8894696308 C -1.7184724093 2.4275288509 2.0310591624 C -1.7129259630 3.0098553841 0.9776565784 C -1.5181624810 3.3740575909 -0.3582215129 C -1.0647518694 3.3333731312 -1.5042632270 C -0.5298684275 2.7428487266 -2.5730814418 C 0.1535563340 1.9391716919 -3.1630636489 C 0.7539406829 0.7461108971 -3.4303022213 C 1.2460516222 -0.3649462378 -3.2818468066 C 1.6487210560 -1.5928629125 -2.8768728144 C 1.7531612307 -2.6523225371 -2.2954921340 C 1.5014703591 -3.5225999629 -1.2470348115 C 1.0808521114 -3.9189798303 -0.1634378512 C 0.7703710659 -3.6774095380 1.1310812800 C 0.3114848335 -3.1773775439 2.1253177642 18 # ORCA AIMD Position Step 1649, t=1649.00 fs, E_Pot=-685.23803324 Hartree, Unit is Angstrom C -0.1780647695 -2.1495450801 2.8549363830 C -0.7120260122 -1.0622992833 3.1235743633 C -1.1809249665 0.2205402935 3.2138416226 C -1.4850242512 1.3537211146 2.8996585764 C -1.7150852318 2.4204685988 2.0339296470 C -1.7129684736 3.0074883618 0.9717225364 C -1.5141445608 3.3763469654 -0.3575312079 C -1.0599448977 3.3340888268 -1.4939476453 C -0.5247621471 2.7405621244 -2.5736704507 C 0.1560769242 1.9417727458 -3.1568034241 C 0.7584172988 0.7456629072 -3.4328245342 C 1.2467390933 -0.3591654812 -3.2882819688 C 1.6451054672 -1.5900080464 -2.8755528156 C 1.7530285435 -2.6508611027 -2.2988857868 C 1.5053917459 -3.5185255121 -1.2467750987 C 1.0770387175 -3.9168913165 -0.1740887933 C 0.7581542813 -3.6743344938 1.1297671385 C 0.3029665343 -3.1766847867 2.1219843187 18 # ORCA AIMD Position Step 1650, t=1650.00 fs, E_Pot=-685.23836697 Hartree, Unit is Angstrom C -0.1844460765 -2.1532586112 2.8595748559 C -0.7140171762 -1.0675093458 3.1237746534 C -1.1720439597 0.2174256806 3.2075553183 C -1.4843748636 1.3513418118 2.9089976503 C -1.7114474401 2.4124247910 2.0373588778 C -1.7128950617 3.0056792661 0.9646499950 C -1.5099077326 3.3783299895 -0.3561672516 C -1.0559913151 3.3348685692 -1.4824994286 C -0.5197366824 2.7390219156 -2.5739289803 C 0.1592021325 1.9429938767 -3.1514241865 C 0.7629462615 0.7454485537 -3.4351191052 C 1.2475380896 -0.3533554470 -3.2948753509 C 1.6413207268 -1.5868905552 -2.8745400804 C 1.7524749413 -2.6501783442 -2.3012404862 C 1.5093082022 -3.5140383862 -1.2469995841 C 1.0739162491 -3.9143181858 -0.1847382703 C 0.7461243529 -3.6723118407 1.1271037621 C 0.2942251931 -3.1753325528 2.1194772624 18 # ORCA AIMD Position Step 1651, t=1651.00 fs, E_Pot=-685.23807266 Hartree, Unit is Angstrom C -0.1919233775 -2.1552611255 2.8646571164 C -0.7153293873 -1.0736967011 3.1241135691 C -1.1629535911 0.2137915086 3.2011652600 C -1.4839997289 1.3498240565 2.9174041370 C -1.7075904919 2.4039338226 2.0405029122 C -1.7127288392 3.0039074448 0.9575308680 C -1.5056633754 3.3800452279 -0.3536950309 C -1.0525072740 3.3355456134 -1.4709069006 C -0.5151565042 2.7386689307 -2.5733342125 C 0.1631784962 1.9425162633 -3.1471604941 C 0.7672829945 0.7460177286 -3.4372272717 C 1.2486758334 -0.3480972398 -3.3015094422 C 1.6373823679 -1.5835492182 -2.8738385719 C 1.7515229876 -2.6500841037 -2.3026766032 C 1.5133107664 -3.5090743775 -1.2480237496 C 1.0712627512 -3.9113506761 -0.1946983673 C 0.7343946616 -3.6714137248 1.1227643236 C 0.2852646693 -3.1733718961 2.1178064724 18 # ORCA AIMD Position Step 1652, t=1652.00 fs, E_Pot=-685.23758503 Hartree, Unit is Angstrom C -0.2002689290 -2.1560070113 2.8700344960 C -0.7161549972 -1.0804181965 3.1247081414 C -1.1537264521 0.2097017054 3.1947294015 C -1.4838436433 1.3490656050 2.9248565871 C -1.7035543957 2.3955143646 2.0425695003 C -1.7124942016 3.0016810545 0.9514105278 C -1.5016206370 3.3815430554 -0.3497076970 C -1.0491118874 3.3359702210 -1.4601238582 C -0.5112146025 2.7397326691 -2.5715363011 C 0.1680664693 1.9402788658 -3.1440855102 C 0.7712406205 0.7477981649 -3.4391970383 C 1.2503511428 -0.3439033552 -3.3080830303 C 1.6333145189 -1.5800958056 -2.8734122617 C 1.7501952330 -2.6502949792 -2.3033881720 C 1.5174691091 -3.5036111087 -1.2500691330 C 1.0688841360 -3.9080783876 -0.2034198524 C 0.7229666728 -3.6715814132 1.1167019404 C 0.2761564970 -3.1709282156 2.1168072027 18 # ORCA AIMD Position Step 1653, t=1653.00 fs, E_Pot=-685.23731330 Hartree, Unit is Angstrom C -0.2091585571 -2.1561575373 2.8754911708 C -0.7167731682 -1.0870399829 3.1257163934 C -1.1444625781 0.2053210311 3.1882755701 C -1.4838166766 1.3488433807 2.9313704660 C -1.6993819492 2.3875829409 2.0429497557 C -1.7122138375 2.9986086444 0.9471514258 C -1.4979427183 3.3828754267 -0.3439314810 C -1.0454941294 3.3360317123 -1.4509135925 C -0.5078912125 2.7421808919 -2.5684134226 C 0.1737068183 1.9365231345 -3.1420870192 C 0.7747324086 0.7509948684 -3.4410759386 C 1.2526924874 -0.3411204659 -3.3145234192 C 1.6291483517 -1.5766866282 -2.8732034833 C 1.7485176466 -2.6504764362 -2.3036171341 C 1.5218045155 -3.4976914640 -1.2532042844 C 1.0666462905 -3.9045673343 -0.2105559646 C 0.7117442271 -3.6726386814 1.1091316261 C 0.2670336528 -3.1681959629 2.1161600648 18 # ORCA AIMD Position Step 1654, t=1654.00 fs, E_Pot=-685.23739690 Hartree, Unit is Angstrom C -0.2182142256 -2.1564895810 2.8807726280 C -0.7175041355 -1.0928338667 3.1273148627 C -1.1352880883 0.2008984403 3.1818137519 C -1.4838084096 1.3488689141 2.9369705599 C -1.6951134805 2.3804000926 2.0412996955 C -1.7119056263 2.9944414274 0.9453482193 C -1.4947060597 3.3840867944 -0.3363221119 C -1.0414673992 3.3356678098 -1.4437226347 C -0.5049717528 2.7457384614 -2.5640653038 C 0.1797414962 1.9317679407 -3.1408893311 C 0.7777960123 0.7555298653 -3.4429056884 C 1.2557316120 -0.3398662435 -3.3207919399 C 1.6249217877 -1.5734861416 -2.8731535661 C 1.7465209957 -2.6502902393 -2.3036249446 C 1.5262718671 -3.4914356158 -1.2573136331 C 1.0644931396 -3.9008439438 -0.2159902582 C 0.7005685886 -3.6743267935 1.1004646476 C 0.2580675554 -3.1654149556 2.1154452485 18 # ORCA AIMD Position Step 1655, t=1655.00 fs, E_Pot=-685.23771694 Hartree, Unit is Angstrom C -0.2270654655 -2.1577648035 2.8856239440 C -0.7186462198 -1.0971162113 3.1296680931 C -1.1263475288 0.1967378267 3.1753488734 C -1.4837038831 1.3488504825 2.9416674552 C -1.6907819034 2.3740394182 2.0375816403 C -1.7115811905 2.9890955258 0.9462780750 C -1.4918774934 3.3852066291 -0.3271114994 C -1.0369984163 3.3348681606 -1.4386143495 C -0.5021121895 2.7499625759 -2.5587594354 C 0.1856851868 1.9267201675 -3.1401117069 C 0.7805904032 0.7610454773 -3.4447208812 C 1.2593990102 -0.3400186974 -3.3268825475 C 1.6206746400 -1.5706285749 -2.8732234283 C 1.7442439299 -2.6494414816 -2.3036616522 C 1.5307592046 -3.4850355393 -1.2621065963 C 1.0624475863 -3.8968910685 -0.2198239158 C 0.6892594409 -3.6763504989 1.0912156304 C 0.2494362516 -3.1628372487 2.1142152554 18 # ORCA AIMD Position Step 1656, t=1656.00 fs, E_Pot=-685.23807456 Hartree, Unit is Angstrom C -0.2354228095 -2.1605760828 2.8898333625 C -0.7204039847 -1.0994077803 3.1328941751 C -1.1177917566 0.1931627160 3.1688919724 C -1.4833996087 1.3485481905 2.9454430147 C -1.6864093081 2.3683746031 2.0320776199 C -1.7112452236 2.9826624422 0.9498724480 C -1.4893186086 3.3862441338 -0.3167799865 C -1.0322004342 3.3336695099 -1.4352846414 C -0.4989237867 2.7543457987 -2.5528529421 C 0.1910200420 1.9221475278 -3.1393437617 C 0.7833639607 0.7669761544 -3.4465499150 C 1.2635444345 -0.3412593066 -3.3328150551 C 1.6164419444 -1.5681883756 -2.8734081463 C 1.7417321424 -2.6477181114 -2.3039373108 C 1.5351055328 -3.4787303984 -1.2671678089 C 1.0605959275 -3.8926555830 -0.2223262818 C 0.6776517716 -3.6784257594 1.0819060259 C 0.2412931527 -3.1606916823 2.1120662893 18 # ORCA AIMD Position Step 1657, t=1657.00 fs, E_Pot=-685.23827123 Hartree, Unit is Angstrom C -0.2431373555 -2.1652144739 2.8932711872 C -0.7228329711 -1.0995711248 3.1370341819 C -1.1097631734 0.1904805297 3.1624654642 C -1.4828166359 1.3478116241 2.9482467929 C -1.6820044176 2.3630883158 2.0253747457 C -1.7108943297 2.9754093882 0.9557181610 C -1.4868199080 3.3871873973 -0.3059689420 C -1.0272980235 3.3321426412 -1.4331514792 C -0.4950491644 2.7584135840 -2.5467134026 C 0.1952900409 1.9187468032 -3.1382203705 C 0.7864018810 0.7726667939 -3.4484138642 C 1.2679708103 -0.3431512233 -3.3386242969 C 1.6122530257 -1.5661639157 -2.8737435657 C 1.7390358531 -2.6450162112 -2.3045979290 C 1.5391276203 -3.4727704176 -1.2720307353 C 1.0590595984 -3.8880647791 -0.2238625957 C 0.6656248015 -3.6803166149 1.0729817693 C 0.2337415644 -3.1591571713 2.1086937781 18 # ORCA AIMD Position Step 1658, t=1658.00 fs, E_Pot=-685.23818612 Hartree, Unit is Angstrom C -0.2502272060 -2.1716049852 2.8959078204 C -0.7258183226 -1.0978696983 3.1420400800 C -1.1023822195 0.1889484080 3.1561076653 C -1.4819068029 1.3465939411 2.9500046721 C -1.6775645749 2.3577071769 2.0183094190 C -1.7105196650 2.9677602221 0.9630959071 C -1.4841439750 3.3880055803 -0.2953634266 C -1.0225728824 3.3303796472 -1.4314863284 C -0.4902186503 2.7617960922 -2.5406560382 C 0.1981736296 1.9170329188 -3.1364760898 C 0.7899679072 0.7775031835 -3.4503239630 C 1.2724698306 -0.3452209836 -3.3443512000 C 1.6081303504 -1.5644824121 -2.8743042418 C 1.7362072354 -2.6413471432 -2.3057109423 C 1.5426485699 -3.4673807727 -1.2762545323 C 1.0579661272 -3.8830438453 -0.2248190498 C 0.6531166422 -3.6818607746 1.0647569938 C 0.2268221029 -3.1583443400 2.1039253511 18 # ORCA AIMD Position Step 1659, t=1659.00 fs, E_Pot=-685.23789104 Hartree, Unit is Angstrom C -0.2568582846 -2.1793371155 2.8978078598 C -0.7290994137 -1.0949240977 3.1477830898 C -1.0957359272 0.1887424370 3.1498740091 C -1.4806540369 1.3449442755 2.9506360969 C -1.6730790765 2.3516721679 2.0118579729 C -1.7101118969 2.9602471771 0.9710802910 C -1.4810663437 3.3886548077 -0.2855892641 C -1.0183102657 3.3284779435 -1.4295492309 C -0.4842789827 2.7642687046 -2.5348997690 C 0.1995253965 1.9172670672 -3.1339782556 C 0.7942555494 0.7810217119 -3.4522758479 C 1.2768502890 -0.3470234104 -3.3500367350 C 1.6040919761 -1.5630215616 -2.8751916576 C 1.7332947193 -2.6368269755 -2.3072639681 C 1.5455222891 -3.4627317134 -1.2794848920 C 1.0574240996 -3.8775312537 -0.2255421738 C 0.6401304363 -3.6829811149 1.0573870135 C 0.2205091123 -3.1582867678 2.0977326744 18 # ORCA AIMD Position Step 1660, t=1660.00 fs, E_Pot=-685.23771342 Hartree, Unit is Angstrom C -0.2632897800 -2.1877740596 2.8991016549 C -0.7323295867 -1.0915799199 3.1540790957 C -1.0898687420 0.1899260004 3.1438382123 C -1.4790710578 1.3429845300 2.9500763464 C -1.6685367126 2.3444440597 2.0069759810 C -1.7096645202 2.9534296954 0.9786963233 C -1.4774068419 3.3890851620 -0.2771422795 C -1.0147513877 3.3265267631 -1.4267046538 C -0.4772073177 2.7657685772 -2.5295400338 C 0.1993913763 1.9194275228 -3.1307377652 C 0.7993554947 0.7829775840 -3.4542463758 C 1.2809557861 -0.3481850387 -3.3557183972 C 1.6001549443 -1.5616397284 -2.8765191935 C 1.7303416829 -2.6316518497 -2.3091742863 C 1.5476486215 -3.4589226872 -1.2814934797 C 1.0575053438 -3.8714905028 -0.2262953036 C 0.6267322285 -3.6836848270 1.0508659127 C 0.2147144074 -3.1589400485 2.0902307399 18 # ORCA AIMD Position Step 1661, t=1661.00 fs, E_Pot=-685.23806100 Hartree, Unit is Angstrom C -0.2698060385 -2.1961952293 2.8999473534 C -0.7351482493 -1.0887340674 3.1607184296 C -1.0847755546 0.1924198687 3.1380938076 C -1.4771939213 1.3408776446 2.9482986140 C -1.6639373524 2.3356334413 2.0044047076 C -1.7091738119 2.9477885447 0.9851138433 C -1.4730499019 3.3892484540 -0.2703478391 C -1.0120591340 3.3245951485 -1.4225107372 C -0.4691154130 2.7663983788 -2.5245321515 C 0.1980016276 1.9232167881 -3.1269072074 C 0.8052422856 0.7833718623 -3.4561934936 C 1.2846756243 -0.3484351079 -3.3614257748 C 1.5963396536 -1.5602056493 -2.8783954679 C 1.7273843190 -2.6260672036 -2.3113063053 C 1.5489819336 -3.4559748995 -1.2821987536 C 1.0582334727 -3.8649203421 -0.2272329380 C 0.6130461174 -3.6840534554 1.0450423432 C 0.2092956622 -3.1601849120 2.0816686477 18 # ORCA AIMD Position Step 1662, t=1662.00 fs, E_Pot=-685.23902560 Hartree, Unit is Angstrom C -0.2766556255 -2.2039282479 2.9004930705 C -0.7372433823 -1.0871736866 3.1674918712 C -1.0804012631 0.1959877344 3.1327538636 C -1.4750733961 1.3387887753 2.9453358650 C -1.6593056727 2.3251261392 2.0044852502 C -1.7086364522 2.9436184981 0.9898353748 C -1.4679561680 3.3891064109 -0.2653440027 C -1.0102957271 3.3227245456 -1.4167751107 C -0.4602459017 2.7664165900 -2.5196899435 C 0.1957428096 1.9281047146 -3.1227652673 C 0.8117794889 0.7824374209 -3.4580615619 C 1.2879524917 -0.3476300985 -3.3671759101 C 1.5926724039 -1.5586186040 -2.8809110232 C 1.7244511879 -2.6203348157 -2.3134942593 C 1.5495345820 -3.4538339653 -1.2816711028 C 1.0595784891 -3.8578623498 -0.2283913832 C 0.5992443105 -3.6842263044 1.0396521619 C 0.2040685989 -3.1618352618 2.0724133336 18 # ORCA AIMD Position Step 1663, t=1663.00 fs, E_Pot=-685.24011656 Hartree, Unit is Angstrom C -0.2840101540 -2.2104502916 2.9008471375 C -0.7383997663 -1.0874410842 3.1742130979 C -1.0766366199 0.2002148911 3.1279515852 C -1.4727683603 1.3368538885 2.9412979896 C -1.6547024649 2.3131734509 2.0070297027 C -1.7080405133 2.9409530131 0.9928107369 C -1.4621748947 3.3886329536 -0.2620477222 C -1.0094059517 3.3209253485 -1.4095925744 C -0.4509492417 2.7662085465 -2.5147054945 C 0.1931128626 1.9333981600 -3.1186846700 C 0.8187323963 0.7806145012 -3.4597911821 C 1.2907907449 -0.3457779991 -3.3729701143 C 1.5891841416 -1.5568267551 -2.8841251474 C 1.7215619025 -2.6147026315 -2.3155617226 C 1.5493812510 -3.4523693902 -1.2801383786 C 1.0614529116 -3.8504050049 -0.2296826781 C 0.5855301659 -3.6843806392 1.0343570643 C 0.1988220581 -3.1636531525 2.0629193537 18 # ORCA AIMD Position Step 1664, t=1664.00 fs, E_Pot=-685.24052880 Hartree, Unit is Angstrom C -0.2919445654 -2.2154596168 2.9010576269 C -0.7385213870 -1.0897650571 3.1807371313 C -1.0733294395 0.2045479469 3.1238313174 C -1.4703312289 1.3351375152 2.9363803272 C -1.6502251882 2.3003758405 2.0113574150 C -1.7073636538 2.9395744266 0.9944033204 C -1.4558398230 3.3878160056 -0.2601555180 C -1.0092199048 3.3191765149 -1.4013330584 C -0.4416320765 2.7662282768 -2.5091946924 C 0.1906518735 1.9383428772 -3.1150776090 C 0.8257997524 0.7784945300 -3.4613304288 C 1.2932558539 -0.3430366770 -3.3787961723 C 1.5859077855 -1.5548241025 -2.8880657142 C 1.7187276483 -2.6093837230 -2.3173413210 C 1.5486498614 -3.4513887934 -1.2779598599 C 1.0637172341 -3.8426752299 -0.2309073506 C 0.5721112403 -3.6847042238 1.0287933723 C 0.1933347751 -3.1653741831 2.0536774743 18 # ORCA AIMD Position Step 1665, t=1665.00 fs, E_Pot=-685.23974962 Hartree, Unit is Angstrom C -0.3004364347 -2.2189019965 2.9011028643 C -0.7376338628 -1.0940502443 3.1869736936 C -1.0703002475 0.2083523793 3.1205387745 C -1.4677973741 1.3336029314 2.9308599313 C -1.6459981193 2.2875895306 2.0164385517 C -1.7065739226 2.9390892910 0.9952515062 C -1.4491597514 3.3866560505 -0.2591553243 C -1.0094701388 3.3174350330 -1.3925928760 C -0.4326803298 2.7669064368 -2.5027767931 C 0.1888554608 1.9422536792 -3.1123210990 C 0.8326529234 0.7767436833 -3.4626442679 C 1.2954658432 -0.3396946917 -3.3846319859 C 1.5828760406 -1.5526504833 -2.8927300753 C 1.7159512031 -2.6045275103 -2.3186962290 C 1.5475077170 -3.4506601430 -1.2755888333 C 1.0661958014 -3.8348276473 -0.2317892458 C 0.5591625209 -3.6853607904 1.0226450645 C 0.1873982861 -3.1667430823 2.0451451947 18 # ORCA AIMD Position Step 1666, t=1666.00 fs, E_Pot=-685.23801600 Hartree, Unit is Angstrom C -0.3093766020 -2.2209654835 2.9008932317 C -0.7358691190 -1.0999148092 3.1928946001 C -1.0673677892 0.2109980598 3.1182080693 C -1.4651744948 1.3321000560 2.9250740553 C -1.6421567340 2.2757743403 2.0211142467 C -1.7056342240 2.9390422835 0.9960733282 C -1.4423956192 3.3851647539 -0.2583768805 C -1.0098290038 3.3156456208 -1.3841081595 C -0.4243735647 2.7685472223 -2.4951644676 C 0.1880857144 1.9446398283 -3.1106801973 C 0.8389800087 0.7760140349 -3.4637172162 C 1.2975716146 -0.3361205464 -3.3904525453 C 1.5801176396 -1.5503858490 -2.8980865896 C 1.7132247966 -2.6002052166 -2.3195374884 C 1.5461405780 -3.4499395018 -1.2735129162 C 1.0687030899 -3.8270252275 -0.2320282115 C 0.5467969742 -3.6864571880 1.0157120280 C 0.1808398427 -3.1675552351 2.0376756660 18 # ORCA AIMD Position Step 1667, t=1667.00 fs, E_Pot=-685.23619364 Hartree, Unit is Angstrom C -0.3185876518 -2.2220411013 2.9002823772 C -0.7334401251 -1.1067632527 3.1985339272 C -1.0643746211 0.2119434485 3.1169506004 C -1.4624388108 1.3303746319 2.9193874444 C -1.6388299637 2.2658364276 2.0243093535 C -1.7045079099 2.9390279922 0.9974899180 C -1.4358252728 3.3833588337 -0.2570831648 C -1.0099624751 3.3137608823 -1.3766287265 C -0.4168144087 2.7712363093 -2.4862554629 C 0.1885075221 1.9452963285 -3.1102427816 C 0.8445257401 0.7768547459 -3.4645513675 C 1.2997210283 -0.3326731897 -3.3962409027 C 1.5776607923 -1.5481562436 -2.9040733962 C 1.7105324201 -2.5964113127 -2.3198308127 C 1.5447240753 -3.4490007564 -1.2721840572 C 1.0710776859 -3.8194200444 -0.2313755972 C 0.5350436138 -3.6880163383 1.0079763020 C 0.1735437161 -3.1676929513 2.0314599504 18 # ORCA AIMD Position Step 1668, t=1668.00 fs, E_Pot=-685.23526722 Hartree, Unit is Angstrom C -0.3278464386 -2.2226660454 2.8990863726 C -0.7306088844 -1.1138695130 3.2039779957 C -1.0612091204 0.2107987490 3.1168454038 C -1.4595388352 1.3281149462 2.9141396893 C -1.6361242999 2.2584875825 2.0252132184 C -1.7031623613 2.9387681677 0.9999062282 C -1.4297026426 3.3812580790 -0.2545979240 C -1.0095895384 3.3117531566 -1.3707817889 C -0.4099073885 2.7748059799 -2.4761766825 C 0.1900667718 1.9443369691 -3.1108939008 C 0.8491256939 0.7796248216 -3.4651619080 C 1.3020283921 -0.3296274837 -3.4019889980 C 1.5755362433 -1.5461172084 -2.9106056652 C 1.7078508982 -2.5930709053 -2.3195981037 C 1.5433919516 -3.4476690472 -1.2719480248 C 1.0732131174 -3.8121348144 -0.2296963473 C 0.5238487456 -3.6899690970 0.9996250670 C 0.1654641237 -3.1671423367 2.0265044787 18 # ORCA AIMD Position Step 1669, t=1669.00 fs, E_Pot=-685.23573401 Hartree, Unit is Angstrom C -0.3369107036 -2.2234375888 2.8971123567 C -0.7276486556 -1.1204827994 3.2093446167 C -1.0578219514 0.2073716059 3.1179323475 C -1.4564106171 1.3250193107 2.9095873451 C -1.6341043369 2.2541252080 2.0234176705 C -1.7015771007 2.9381596125 1.0034458816 C -1.4242150156 3.3788830537 -0.2504460491 C -1.0085386732 3.3096320432 -1.3669363493 C -0.4033907727 2.7788613188 -2.4652848270 C 0.1925201726 1.9421612659 -3.1123368915 C 0.8527284140 0.7844252290 -3.4655737075 C 1.3045431733 -0.3271101318 -3.4076962607 C 1.5737718298 -1.5444310907 -2.9175813299 C 1.7051614473 -2.5900660410 -2.3189087704 C 1.5422178025 -3.4458419705 -1.2729859070 C 1.0750774024 -3.8052531562 -0.2270221293 C 0.5130958170 -3.6921640446 0.9910389285 C 0.1566300561 -3.1659921582 2.0226452216 18 # ORCA AIMD Position Step 1670, t=1670.00 fs, E_Pot=-685.23731184 Hartree, Unit is Angstrom C -0.3455560277 -2.2249034995 2.8941970818 C -0.7248022983 -1.1259504116 3.2147553025 C -1.0542297071 0.2016882752 3.1202042005 C -1.4529946845 1.3208693404 2.9058540433 C -1.6327815641 2.2527468253 2.0190051170 C -1.6997503401 2.9372931112 1.0079278989 C -1.4194441843 3.3762560669 -0.2444737045 C -1.0067890299 3.3074514134 -1.3651000543 C -0.3969031546 2.7828617426 -2.4541110695 C 0.1954985045 1.9393661731 -3.1141555278 C 0.8554037245 0.7910707230 -3.4658193084 C 1.3072374317 -0.3250739525 -3.4133651418 C 1.5723916937 -1.5432435126 -2.9248882612 C 1.7024536040 -2.5872569532 -2.3178712799 C 1.5412037303 -3.4435016101 -1.2752834209 C 1.0767190066 -3.7988139679 -0.2235679554 C 0.5026347273 -3.6943952665 0.9827331875 C 0.1471375239 -3.1644150563 2.0195926054 18 # ORCA AIMD Position Step 1671, t=1671.00 fs, E_Pot=-685.23911026 Hartree, Unit is Angstrom C -0.3536222823 -2.2274478765 2.8902482357 C -0.7222381685 -1.1298471426 3.2203070018 C -1.0505093485 0.1939870901 3.1236052048 C -1.4492472141 1.3155773811 2.9029043709 C -1.6321086328 2.2539205160 2.0125678243 C -1.6977007949 2.9364493551 1.0128856563 C -1.4153512716 3.3734039063 -0.2368945209 C -1.0044739072 3.3053032186 -1.3648984420 C -0.3900617751 2.7862343740 -2.4432611529 C 0.1985896229 1.9366266380 -3.1158967848 C 0.8573315942 0.7991196717 -3.4659400009 C 1.3100162347 -0.3233184581 -3.4189966955 C 1.5714118136 -1.5426540626 -2.9324224972 C 1.6997249034 -2.5845014453 -2.3166181834 C 1.5402840095 -3.4407079704 -1.2786413960 C 1.0782540909 -3.7928096941 -0.2196980351 C 0.4923099295 -3.6964444387 0.9752564312 C 0.1371249957 -3.1626352197 2.0169928838 18 # ORCA AIMD Position Step 1672, t=1672.00 fs, E_Pot=-685.24020495 Hartree, Unit is Angstrom C -0.3610520481 -2.2312030958 2.8852741170 C -0.7200190861 -1.1320746717 3.2260491601 C -1.0467844228 0.1846845172 3.1280384374 C -1.4451466389 1.3091866396 2.9005616929 C -1.6319810379 2.2568414969 2.0051230110 C -1.6954689959 2.9360650571 1.0176403530 C -1.4117870369 3.3703609290 -0.2282412998 C -1.0018449630 3.3033017313 -1.3656599177 C -0.3825332948 2.7884849262 -2.4332997184 C 0.2014196806 1.9345734225 -3.1171551432 C 0.8587716098 0.8079588493 -3.4659836484 C 1.3127413974 -0.3215440875 -3.4245905489 C 1.5708316842 -1.5426934236 -2.9401069565 C 1.6969827204 -2.5816725603 -2.3152914550 C 1.5393455951 -3.4375804154 -1.2827212868 C 1.0798353235 -3.7871921162 -0.2158514664 C 0.4819868374 -3.6981208942 0.9690794536 C 0.1267405244 -3.1608929603 2.0144923166 18 # ORCA AIMD Position Step 1673, t=1673.00 fs, E_Pot=-685.24023745 Hartree, Unit is Angstrom C -0.3678981735 -2.2360271305 2.8793947776 C -0.7180950887 -1.1328905267 3.2319698420 C -1.0432058690 0.1743177024 3.1333832036 C -1.4406897359 1.3018410793 2.8985551502 C -1.6322610496 2.2604742171 1.9979424167 C -1.6931130438 2.9366610424 1.0214181057 C -1.4085350082 3.3671758374 -0.2192428632 C -0.9991956347 3.3015554721 -1.3665871797 C -0.3740942488 2.7892816578 -2.4246478661 C 0.2037109187 1.9337041153 -3.1176325374 C 0.8600158245 0.8169153392 -3.4660040700 C 1.3152685988 -0.3194430558 -3.4301365806 C 1.5706342696 -1.5433084683 -2.9479075236 C 1.6942402938 -2.5786689998 -2.3140248845 C 1.5382557482 -3.4342640360 -1.2871257448 C 1.0816038259 -3.7818871334 -0.2124386330 C 0.4715860855 -3.6992966691 0.9645000949 C 0.1161104232 -3.1594055589 2.0117931722 18 # ORCA AIMD Position Step 1674, t=1674.00 fs, E_Pot=-685.23961673 Hartree, Unit is Angstrom C -0.3743058402 -2.2415387194 2.8728297911 C -0.7163249891 -1.1328547350 3.2380036547 C -1.0399350275 0.1634913460 3.1395062596 C -1.4358885948 1.2937301862 2.8965946630 C -1.6328032410 2.2637675027 1.9922768778 C -1.6907035263 2.9387185146 1.0235495421 C -1.4053525950 3.3639132256 -0.2107018044 C -0.9967961195 3.3001496374 -1.3669208051 C -0.3646644903 2.7884959685 -2.4175217953 C 0.2053195879 1.9343177359 -3.1171770473 C 0.8613424950 0.8253592146 -3.4660553135 C 1.3174673908 -0.3167445321 -3.4356178828 C 1.5707921475 -1.5443885696 -2.9558225900 C 1.6915153083 -2.5754122510 -2.3129431354 C 1.5368834099 -3.4309067538 -1.2914545272 C 1.0836610521 -3.7768132262 -0.2097817201 C 0.4610992635 -3.6999198730 0.9616034651 C 0.1053273871 -3.1583533076 2.0086877311 18 # ORCA AIMD Position Step 1675, t=1675.00 fs, E_Pot=-685.23911401 Hartree, Unit is Angstrom C -0.3804737872 -2.2472079302 2.8658715992 C -0.7145124765 -1.1327231291 3.2440440477 C -1.0371312595 0.1528253158 3.1462763683 C -1.4307661766 1.2850505708 2.8944169425 C -1.6334794595 2.2658613462 1.9891048020 C -1.6883164994 2.9425400901 1.0236778779 C -1.4020100186 3.3606617545 -0.2033932506 C -0.9948309551 3.2991260282 -1.3660897643 C -0.3543298688 2.7862178150 -2.4118988105 C 0.2062476528 1.9364910875 -3.1157926268 C 0.8629803917 0.8327751146 -3.4661878514 C 1.3192399715 -0.3132675723 -3.4410051472 C 1.5712666620 -1.5457723082 -2.9638794101 C 1.6888305645 -2.5718444857 -2.3121579376 C 1.5351226201 -3.4276405390 -1.2953578186 C 1.0860372482 -3.7718982277 -0.2080573960 C 0.4506028150 -3.7000163371 0.9602516073 C 0.0944476052 -3.1578654122 2.0050708665 18 # ORCA AIMD Position Step 1676, t=1676.00 fs, E_Pot=-685.23919425 Hartree, Unit is Angstrom C -0.3866116137 -2.2524615219 2.8588499602 C -0.7124507012 -1.1333065881 3.2499648846 C -1.0349383293 0.1429014027 3.1535732829 C -1.4253539212 1.2759808337 2.8918211961 C -1.6341984804 2.2662585256 1.9889166083 C -1.6860251090 2.9481304090 1.0219270255 C -1.3983203320 3.3575313943 -0.1979892504 C -0.9933646282 3.2984777077 -1.3637916710 C -0.3433458026 2.7827482750 -2.4075208345 C 0.2066444739 1.9400698183 -3.1136382042 C 0.8650810913 0.8388103443 -3.4664443890 C 1.3205317857 -0.3089397692 -3.4462562330 C 1.5720191594 -1.5472808926 -2.9721155703 C 1.6862072193 -2.5679190835 -2.3117712156 C 1.5328988545 -3.4245698505 -1.2985667892 C 1.0886890956 -3.7670912642 -0.2072907910 C 0.4402553321 -3.6996811909 0.9601157274 C 0.0834950963 -3.1580179458 2.0009397496 18 # ORCA AIMD Position Step 1677, t=1677.00 fs, E_Pot=-685.23969967 Hartree, Unit is Angstrom C -0.3928959064 -2.2568018976 2.8520854027 C -0.7099733562 -1.1352986540 3.2556467479 C -1.0334580245 0.1341705089 3.1613028702 C -1.4196985801 1.2666925840 2.8886745651 C -1.6349096120 2.2648959035 1.9916326725 C -1.6838912513 2.9551589986 1.0189218976 C -1.3941723057 3.3546416058 -0.1949499831 C -0.9923286196 3.2981528791 -1.3600421331 C -0.3321222171 2.7785816603 -2.4039200272 C 0.2068103187 1.9446557976 -3.1110324326 C 0.8676922796 0.8433240844 -3.4668488486 C 1.3213396644 -0.3038258076 -3.4513171357 C 1.5730083868 -1.5487227341 -2.9805698066 C 1.6836627039 -2.5636212044 -2.3118490339 C 1.5301833806 -3.4217471221 -1.3009351966 C 1.0914978535 -3.7623673460 -0.2073585304 C 0.4302923157 -3.6990719823 0.9607075441 C 0.0724608076 -3.1588226859 1.9963947652 18 # ORCA AIMD Position Step 1678, t=1678.00 fs, E_Pot=-685.24010195 Hartree, Unit is Angstrom C -0.3994633864 -2.2598476099 2.8458554575 C -0.7069657416 -1.1392209100 3.2610016270 C -1.0327574358 0.1269755337 3.1693832506 C -1.4138511379 1.2573111829 2.8849327563 C -1.6355963456 2.2621161317 1.9966417861 C -1.6819745790 2.9629942748 1.0157438755 C -1.3895230588 3.3521186477 -0.1945273010 C -0.9915429683 3.2980670778 -1.3551379410 C -0.3211472243 2.7743133707 -2.4005119046 C 0.2070998738 1.9497476053 -3.1083681801 C 0.8707987630 0.8463269622 -3.4674242498 C 1.3217023567 -0.2980819719 -3.4561423349 C 1.5742015830 -1.5499665351 -2.9892494206 C 1.6812166774 -2.5589053745 -2.3124853402 C 1.5269780622 -3.4192068212 -1.3023858059 C 1.0943162677 -3.7577340526 -0.2080657011 C 0.4209539163 -3.6983572177 0.9615172833 C 0.0613324560 -3.1602729768 1.9915764518 18 # ORCA AIMD Position Step 1679, t=1679.00 fs, E_Pot=-685.24008917 Hartree, Unit is Angstrom C -0.4063751538 -2.2614452110 2.8403490735 C -0.7034097757 -1.1452565633 3.2659912741 C -1.0328359772 0.1214297022 3.1777756466 C -1.4078715532 1.2479532292 2.8805990346 C -1.6362623787 2.2584986746 2.0030613600 C -1.6803135345 2.9708994132 1.0135711970 C -1.3844402077 3.3500624874 -0.1966178612 C -0.9907327497 3.2981187274 -1.3496317296 C -0.3109279548 2.7705782038 -2.3966744178 C 0.2079228177 1.9547424720 -3.1060970217 C 0.8742927634 0.8480330876 -3.4681762601 C 1.3217111259 -0.2919931124 -3.4606869128 C 1.5755665011 -1.5508820937 -2.9981634207 C 1.6788790711 -2.5537770952 -2.3137134698 C 1.5233314021 -3.4169151770 -1.3029841429 C 1.0969573006 -3.7532202729 -0.2091332735 C 0.4124927931 -3.6977203581 0.9620180739 C 0.0500692651 -3.1623156874 1.9866694607 18 # ORCA AIMD Position Step 1680, t=1680.00 fs, E_Pot=-685.23972783 Hartree, Unit is Angstrom C -0.4136185684 -2.2616838802 2.8356360474 C -0.6993832702 -1.1532361606 3.2706451394 C -1.0336284205 0.1174240914 3.1864779545 C -1.4018250096 1.2387226447 2.8757203801 C -1.6369218634 2.2547174346 2.0099268517 C -1.6789191494 2.9781749523 1.0134523151 C -1.3790981725 3.3485330382 -0.2007557999 C -0.9895675333 3.2982075984 -1.3442538770 C -0.3018918935 2.7679204875 -2.3918771577 C 0.2096404781 1.9590995040 -3.1046198365 C 0.8780128503 0.8487945197 -3.4691044698 C 1.3215010050 -0.2859405710 -3.4649179569 C 1.5770748508 -1.5513666914 -3.0073110338 C 1.6766527444 -2.5482669826 -2.3155327955 C 1.5193240192 -3.4147865990 -1.3029036015 C 1.0992347466 -3.7488773422 -0.2102603784 C 0.4051167923 -3.6973195997 0.9617722192 C 0.0386215649 -3.1648809116 1.9818555459 18 # ORCA AIMD Position Step 1681, t=1681.00 fs, E_Pot=-685.23930522 Hartree, Unit is Angstrom C -0.4211082050 -2.2609025204 2.8316579618 C -0.6950551597 -1.1626445567 3.2750700555 C -1.0350124042 0.1146558403 3.1955187126 C -1.3957827312 1.2297273646 2.8703616019 C -1.6375894185 2.2513968519 2.0163788234 C -1.6777656583 2.9842774034 1.0161017555 C -1.3737717415 3.3475436860 -0.2061295144 C -0.9877045160 3.2982498538 -1.3398163160 C -0.2943047192 2.7666823507 -2.3858008191 C 0.2124935372 1.9624555344 -3.1041956187 C 0.8817686956 0.8490503022 -3.4702060737 C 1.3212380155 -0.2803698334 -3.4688166744 C 1.5787014807 -1.5513385717 -3.0166856607 C 1.6745332749 -2.5424417763 -2.3179005448 C 1.5150603541 -3.4126896570 -1.3024053119 C 1.1009779154 -3.7447705180 -0.2111562067 C 0.3989711004 -3.6972663850 0.9604786377 C 0.0269435345 -3.1679015862 1.9772756437 18 # ORCA AIMD Position Step 1682, t=1682.00 fs, E_Pot=-685.23910026 Hartree, Unit is Angstrom C -0.4286989949 -2.2596565350 2.8282371298 C -0.6906641760 -1.1726875294 3.2794489142 C -1.0368262758 0.1126897591 3.2049451315 C -1.3898220359 1.2210917239 2.8645853645 C -1.6382720966 2.2490135889 2.0217801301 C -1.6767890049 2.9888778185 1.0218066067 C -1.3688023415 3.3470647895 -0.2116909256 C -0.9848428544 3.2981925524 -1.3370807374 C -0.2882140549 2.7669244237 -2.3784249073 C 0.2165484188 1.9647111786 -3.1048718855 C 0.8853717046 0.8492556725 -3.4714788770 C 1.3210980844 -0.2757373706 -3.4723802510 C 1.5804255400 -1.5507382628 -3.0262723854 C 1.6725109600 -2.5364027922 -2.3207344563 C 1.5106544083 -3.4104616605 -1.3018010522 C 1.1020486034 -3.7409691994 -0.2115778108 C 0.3941239838 -3.6976109591 0.9580068251 C 0.0150092343 -3.1713314983 1.9729995214 18 # ORCA AIMD Position Step 1683, t=1683.00 fs, E_Pot=-685.23926688 Hartree, Unit is Angstrom C -0.4362129170 -2.2586388162 2.8251104367 C -0.6864831734 -1.1824130018 3.2840218867 C -1.0388935665 0.1110424674 3.2148058176 C -1.3840238440 1.2129577876 2.8584402998 C -1.6389634163 2.2478331034 2.0257828290 C -1.6758957444 2.9918789665 1.0304219607 C -1.3645357193 3.3470341823 -0.2163521557 C -0.9807888137 3.2980280003 -1.3365925626 C -0.2834377647 2.7684103122 -2.3700539152 C 0.2216867709 1.9660483468 -3.1064679000 C 0.8886672487 0.8498040849 -3.4729235290 C 1.3212401044 -0.2724378386 -3.4756233116 C 1.5822293137 -1.5495364482 -3.0360429902 C 1.6705715686 -2.5302780754 -2.3239223628 C 1.5062154925 -3.4079301272 -1.3014040815 C 1.1023593958 -3.7375348649 -0.2113690908 C 0.3905598970 -3.6983382345 0.9544060664 C 0.0028275447 -3.1751581007 1.9690080973 18 # ORCA AIMD Position Step 1684, t=1684.00 fs, E_Pot=-685.23978606 Hartree, Unit is Angstrom C -0.4434765008 -2.2585519699 2.8219884314 C -0.6827738461 -1.1908793123 3.2890465850 C -1.0410503482 0.1092759121 3.2251301947 C -1.3784657665 1.2054673776 2.8519617778 C -1.6396398907 2.2478766347 2.0283534560 C -1.6749794365 2.9934079470 1.0414253800 C -1.3612439379 3.3473681115 -0.2192231291 C -0.9755200925 3.2978059579 -1.3385121770 C -0.2796001817 2.7706635237 -2.3612701407 C 0.2276415716 1.9668739171 -3.1086205810 C 0.8915635117 0.8509527136 -3.4745448838 C 1.3217762275 -0.2707271862 -3.4785779081 C 1.5841006161 -1.5477466883 -3.0459482612 C 1.6686992201 -2.5242028755 -2.3273418022 C 1.5018310000 -3.4049383955 -1.3014749877 C 1.1018869830 -3.7345083950 -0.2104949897 C 0.3881816759 -3.6993753771 0.9498904387 C -0.0095484167 -3.1794095592 1.9651905642 18 # ORCA AIMD Position Step 1685, t=1685.00 fs, E_Pot=-685.24041526 Hartree, Unit is Angstrom C -0.4503595888 -2.2599524047 2.8186296416 C -0.6797416089 -1.1973397911 3.2947358511 C -1.0431680093 0.1070708047 3.2359133522 C -1.3732120350 1.1987339213 2.8451785617 C -1.6402608297 2.2489178346 2.0297667721 C -1.6739358517 2.9937939980 1.0539922030 C -1.3590668695 3.3479712001 -0.2197878948 C -0.9692234968 3.2976397154 -1.3425112437 C -0.2762033651 2.7730760928 -2.3528318313 C 0.2340750508 1.9676972452 -3.1108805071 C 0.8940427699 0.8527839495 -3.4763497566 C 1.3227493272 -0.2706605414 -3.4812938590 C 1.5860334486 -1.5454378457 -3.0559137575 C 1.6668741149 -2.5183095323 -2.3308693065 C 1.4975581354 -3.4013596414 -1.3021881912 C 1.1006806354 -3.7319005890 -0.2090627309 C 0.3868240927 -3.7006126153 0.9447977555 C -0.0220282767 -3.1841440535 1.9613698685 18 # ORCA AIMD Position Step 1686, t=1686.00 fs, E_Pot=-685.24074392 Hartree, Unit is Angstrom C -0.4568078370 -2.2631081916 2.8149124767 C -0.6774972501 -1.2014115748 3.3011940481 C -1.0451723204 0.1042868264 3.2471028296 C -1.3683031709 1.1928066512 2.8381305024 C -1.6407713034 2.2505139072 2.0305583810 C -1.6726761089 2.9935291128 1.0671011769 C -1.3579865506 3.3487454804 -0.2179778040 C -0.9622789815 3.2976946919 -1.3477956587 C -0.2727205170 2.7750361655 -2.3455324161 C 0.2406592763 1.9690061846 -3.1128173571 C 0.8961606230 0.8551980816 -3.4783458604 C 1.3241253836 -0.2720704729 -3.4838372114 C 1.5880328118 -1.5427400565 -3.0658387571 C 1.6650778350 -2.5127093045 -2.3343970208 C 1.4934146429 -3.3971085458 -1.3036118459 C 1.0988543391 -3.7296886272 -0.2073179696 C 0.3862777031 -3.7019290320 0.9395312911 C -0.0345017742 -3.1894336894 1.9573389999 18 # ORCA AIMD Position Step 1687, t=1687.00 fs, E_Pot=-685.24045627 Hartree, Unit is Angstrom C -0.4628577922 -2.2679222614 2.8108802687 C -0.6760425252 -1.2031560736 3.3083788112 C -1.0470492063 0.1009783334 3.2585954774 C -1.3637474816 1.1876380636 2.8308913999 C -1.6411108532 2.2520845798 2.0314239595 C -1.6711343074 2.9932057803 1.0796573662 C -1.3578466165 3.3495959495 -0.2141080222 C -0.9551930357 3.2981652544 -1.3532573203 C -0.2686854773 2.7760402636 -2.3400628239 C 0.2471459826 1.9711622667 -3.1141087069 C 0.8980294668 0.8579476165 -3.4805395366 C 1.3258010648 -0.2745869243 -3.4862877432 C 1.5901141044 -1.5398426042 -3.0756008155 C 1.6632949864 -2.5074792574 -2.3378459467 C 1.4893797852 -3.3921461180 -1.3057088695 C 1.0965714286 -3.7278180095 -0.2056144443 C 0.3863178429 -3.7032189426 0.9344909716 C -0.0468575445 -3.1953468878 1.9529030065 18 # ORCA AIMD Position Step 1688, t=1688.00 fs, E_Pot=-685.23963904 Hartree, Unit is Angstrom C -0.4686205673 -2.2739692341 2.8067316119 C -0.6752855228 -1.2030451366 3.3161016675 C -1.0488388811 0.0973700173 3.2702459400 C -1.3595212720 1.1830805279 2.8235777564 C -1.6412218162 2.2530248077 2.0330812401 C -1.6692685570 2.9934222661 1.0906407748 C -1.3584045213 3.3504390322 -0.2087315397 C -0.9484899219 3.2992338817 -1.3577119097 C -0.2637760369 2.7757794227 -2.3368906564 C 0.2534137218 1.9743319060 -3.1145940863 C 0.8997874855 0.8607066459 -3.4829341637 C 1.3276253238 -0.2776964241 -3.4887339166 C 1.5923010343 -1.5369806071 -3.0850661303 C 1.6615112515 -2.5026629130 -2.3411674069 C 1.4854062675 -3.3864708107 -1.3083632288 C 1.0940207683 -3.7262121367 -0.2043626562 C 0.3867359425 -3.7044126013 0.9300115833 C -0.0590071392 -3.2019217778 1.9479257678 18 # ORCA AIMD Position Step 1689, t=1689.00 fs, E_Pot=-685.23876116 Hartree, Unit is Angstrom C -0.4742465358 -2.2806154796 2.8027664213 C -0.6750751351 -1.2018321731 3.3240681049 C -1.0506176338 0.0937987611 3.2818816283 C -1.3555764328 1.1789039989 2.8163513975 C -1.6410591210 2.2528452334 2.0361011323 C -1.6670582564 2.9946632363 1.0992694296 C -1.3593876395 3.3512098329 -0.2024871902 C -0.9426026538 3.3010251438 -1.3601315129 C -0.2578788665 2.7741946453 -2.3361709616 C 0.2594850812 1.9784606827 -3.1142949960 C 0.9015688604 0.8631432918 -3.4855287406 C 1.3294271008 -0.2808219594 -3.4912657685 C 1.5946227619 -1.5344136807 -3.0940994461 C 1.6597156829 -2.4982730238 -2.3443423146 C 1.4814323544 -3.3801102452 -1.3114132999 C 1.0913884272 -3.7247840686 -0.2039720536 C 0.3873669000 -3.7054871761 0.9263178844 C -0.0709030269 -3.2091437525 1.9423651479 18 # ORCA AIMD Position Step 1690, t=1690.00 fs, E_Pot=-685.23827508 Hartree, Unit is Angstrom C -0.4798859487 -2.2871705785 2.7993117853 C -0.6752417839 -1.2003810330 3.3319363129 C -1.0524739100 0.0906387664 3.2933201951 C -1.3518520654 1.1748289047 2.8094139185 C -1.6405983772 2.2513039454 2.0407529678 C -1.6645011517 2.9971843240 1.1051409742 C -1.3605362741 3.3518678768 -0.1959865083 C -0.9377964007 3.3035695709 -1.3598087967 C -0.2511225941 2.7714973382 -2.3377039841 C 0.2655176483 1.9832835726 -3.1134079289 C 0.9034814605 0.8649782796 -3.4883179930 C 1.3310422646 -0.2834057108 -3.4939676834 C 1.5971090046 -1.5323981358 -3.1025731430 C 1.6579022927 -2.4942972294 -2.3473793564 C 1.4773956899 -3.3731158437 -1.3146809732 C 1.0888329344 -3.7234487686 -0.2047980756 C 0.3881068329 -3.7064657755 0.9235038659 C -0.0825445286 -3.2169311984 1.9362898671 18 # ORCA AIMD Position Step 1691, t=1691.00 fs, E_Pot=-685.23824708 Hartree, Unit is Angstrom C -0.4856581825 -2.2930177374 2.7966561335 C -0.6756318569 -1.1995084045 3.3393706872 C -1.0544845666 0.0882243306 3.3043888994 C -1.3482865845 1.1705657116 2.8029916731 C -1.6398400701 2.2484841505 2.0469188224 C -1.6616112301 3.0009428552 1.1083067571 C -1.3616320788 3.3523995003 -0.1897448490 C -0.9341369443 3.3067906830 -1.3564331029 C -0.2438671678 2.7681461133 -2.3409557060 C 0.2717738016 1.9883666437 -3.1122736283 C 0.9055942594 0.8660242890 -3.4912933385 C 1.3323377034 -0.2849852666 -3.4969094695 C 1.5997831988 -1.5311552910 -3.1103773614 C 1.6560712170 -2.4907032031 -2.3503117221 C 1.4732444910 -3.3655591095 -1.3179942707 C 1.0864685208 -3.7221327418 -0.2071004710 C 0.3889164725 -3.7074089395 0.9215356507 C -0.0939723435 -3.2251325934 1.9298752226 18 # ORCA AIMD Position Step 1692, t=1692.00 fs, E_Pot=-685.23840388 Hartree, Unit is Angstrom C -0.4916385898 -2.2976988672 2.7950036920 C -0.6761305566 -1.1998700004 3.3460842385 C -1.0566968988 0.0867863200 3.3149434197 C -1.3448261443 1.1658501122 2.7973165758 C -1.6388079671 2.2447884297 2.0541084168 C -1.6584185969 3.0056060172 1.1092511078 C -1.3625148918 3.3528180749 -0.1841424144 C -0.9315041471 3.3105203559 -1.3500854950 C -0.2366371336 2.7647670713 -2.3451523863 C 0.2785694569 1.9931851621 -3.1113166730 C 0.9079340019 0.8662052497 -3.4944449801 C 1.3332301737 -0.2852538896 -3.5001403759 C 1.6026566204 -1.5308403634 -3.1174334924 C 1.6542306727 -2.4874427555 -2.3531943800 C 1.4689434688 -3.3575297398 -1.3212021515 C 1.0843551186 -3.7207803034 -0.2110177894 C 0.3898118555 -3.7083978615 0.9202769113 C -0.1052538096 -3.2335419953 1.9233733018 18 # ORCA AIMD Position Step 1693, t=1693.00 fs, E_Pot=-685.23848992 Hartree, Unit is Angstrom C -0.4978503671 -2.3009592228 2.7944486571 C -0.6766791621 -1.2018829842 3.3518648080 C -1.0591125722 0.0863991357 3.3248869960 C -1.3414347876 1.1604850573 2.7925917222 C -1.6375398202 2.2408346195 2.0615866593 C -1.6549675402 3.0106352132 1.1087662035 C -1.3630929274 3.3531642361 -0.1794013973 C -0.9296331601 3.3145303361 -1.3411758448 C -0.2300201665 2.7620407930 -2.3494245594 C 0.2862115158 1.9972241144 -3.1109628240 C 0.9104869372 0.8655663142 -3.4977656114 C 1.3337029040 -0.2841176895 -3.5036837939 C 1.6057235455 -1.5315028960 -3.1237121305 C 1.6523952957 -2.4844644343 -2.3560950959 C 1.4644799156 -3.3491260449 -1.3241929200 C 1.0824933437 -3.7193608656 -0.2165543173 C 0.3908492899 -3.7095153311 0.9195257961 C -0.1164753550 -3.2419218547 1.9170763287 18 # ORCA AIMD Position Step 1694, t=1694.00 fs, E_Pot=-685.23847552 Hartree, Unit is Angstrom C -0.5042718821 -2.3027565296 2.7949712449 C -0.6772779880 -1.2056984973 3.3565915625 C -1.0616850937 0.0869637257 3.3341799412 C -1.3381011139 1.1543741052 2.7889646895 C -1.6360759945 2.2373163201 2.0685359692 C -1.6513131181 3.0154062966 1.1077834874 C -1.3633469337 3.3534997609 -0.1755726063 C -0.9281693063 3.3185735118 -1.3303533270 C -0.2245390027 2.7605515993 -2.3529882143 C 0.2949175093 2.0001058486 -3.1115292400 C 0.9132053320 0.8642653159 -3.5012529415 C 1.3338113360 -0.2817127733 -3.5075380712 C 1.6089593816 -1.5330713283 -3.1292425357 C 1.6505853224 -2.4817238691 -2.3590838195 C 1.4598647571 -3.3404448993 -1.3269066989 C 1.0808278121 -3.7178713287 -0.2235825153 C 0.3920986139 -3.7108267441 0.9190649211 C -0.1277182060 -3.2500366693 1.9112619741 18 # ORCA AIMD Position Step 1695, t=1695.00 fs, E_Pot=-685.23842184 Hartree, Unit is Angstrom C -0.5108423777 -2.3032533092 2.7964428271 C -0.6779841429 -1.2111999838 3.3602424656 C -1.0643222569 0.0882133623 3.3428404537 C -1.3348457139 1.1475530820 2.7865022308 C -1.6344474210 2.2348589141 2.0742158932 C -1.6475140987 3.0193263639 1.1071995759 C -1.3633302222 3.3538984649 -0.1725291416 C -0.9267164836 3.3224149168 -1.3184195296 C -0.2205439255 2.7606594197 -2.3552969326 C 0.3047425841 2.0016998356 -3.1131253625 C 0.9160155467 0.8625557645 -3.5049112924 C 1.3336799070 -0.2783964740 -3.5116800286 C 1.6123208614 -1.5353510677 -3.1341155980 C 1.6488249641 -2.4791993927 -2.3622163309 C 1.4551353763 -3.3315694502 -1.3293505023 C 1.0792535841 -3.7163386101 -0.2318519031 C 0.3936174850 -3.7123644204 0.9187070408 C -0.1390369739 -3.2576800098 1.9061490518 18 # ORCA AIMD Position Step 1696, t=1696.00 fs, E_Pot=-685.23824000 Hartree, Unit is Angstrom C -0.5174707250 -2.3027924127 2.7986405589 C -0.6789005813 -1.2180371018 3.3628923749 C -1.0668960634 0.0897484133 3.3509381438 C -1.3317272264 1.1402112480 2.7851725502 C -1.6326647886 2.2339083786 2.0780792352 C -1.6436271606 3.0219170020 1.1077507386 C -1.3631566181 3.3544380128 -0.1699918942 C -0.9248793277 3.3258522113 -1.3062388805 C -0.2181496141 2.7624283638 -2.3561275365 C 0.3155370176 2.0021788087 -3.1156001957 C 0.9188295855 0.8607552865 -3.5087517134 C 1.3334891104 -0.2746978151 -3.5160722735 C 1.6157516487 -1.5380474433 -3.1384749862 C 1.6471382953 -2.4768954965 -2.3655292217 C 1.4503535209 -3.3225660922 -1.3315941628 C 1.0776266581 -3.7148178732 -0.2410089048 C 0.3954300069 -3.7141168619 0.9183294729 C -0.1504402715 -3.2646972664 1.9018620349 18 # ORCA AIMD Position Step 1697, t=1697.00 fs, E_Pot=-685.23770928 Hartree, Unit is Angstrom C -0.5240463659 -2.3018727862 2.8012614673 C -0.6801621820 -1.2256668477 3.3647093798 C -1.0692612890 0.0910933564 3.3585774287 C -1.3288372449 1.1326770118 2.7848490090 C -1.6307125932 2.2346536050 2.0798515154 C -1.6396988623 3.0228797980 1.1099107545 C -1.3629837512 3.3551891066 -0.1675650013 C -0.9222965792 3.3287282149 -1.2946532550 C -0.2172297413 2.7656282299 -2.3555832531 C 0.3269583447 2.0019980034 -3.1185562124 C 0.9215566315 0.8592039133 -3.5127897741 C 1.3334485383 -0.2712379296 -3.5206720535 C 1.6191885915 -1.5407992661 -3.1425051055 C 1.6455507230 -2.4748473767 -2.3690327642 C 1.4456004431 -3.3134772522 -1.3337694306 C 1.0757739978 -3.7133897948 -0.2506200917 C 0.3975134794 -3.7160269800 0.9178930257 C -0.1618794577 -3.2709937349 1.8984146228 18 # ORCA AIMD Position Step 1698, t=1698.00 fs, E_Pot=-685.23669855 Hartree, Unit is Angstrom C -0.5304518549 -2.3010960810 2.8039535781 C -0.6819170043 -1.2334295208 3.3659333705 C -1.0712761250 0.0917660135 3.3658776521 C -1.3262901420 1.1253767008 2.7853315725 C -1.6285489254 2.2369975401 2.0795637612 C -1.6357621456 3.0221296378 1.1138414765 C -1.3629747808 3.3562070436 -0.1648210649 C -0.9186764035 3.3309344485 -1.2843791869 C -0.2174746993 2.7698203722 -2.3540095768 C 0.3385352446 2.0017991487 -3.1214366991 C 0.9241239095 0.8582049920 -3.5170453907 C 1.3337630856 -0.2686254957 -3.5254398308 C 1.6225692924 -1.5432315978 -3.1464085624 C 1.6440879336 -2.4731058034 -2.3727195220 C 1.4409645594 -3.3043253314 -1.3360449573 C 1.0735128078 -3.7121482252 -0.2602165969 C 0.3997929389 -3.7180009342 0.9174381841 C -0.1732513732 -3.2765371013 1.8957169083 18 # ORCA AIMD Position Step 1699, t=1699.00 fs, E_Pot=-685.23539421 Hartree, Unit is Angstrom C -0.5365764235 -2.3010905875 2.8063556165 C -0.6843101908 -1.2406462157 3.3668373310 C -1.0728194074 0.0913436182 3.3729486015 C -1.3242056917 1.1187712610 2.7863852281 C -1.6261108714 2.2405677296 2.0775502069 C -1.6318335351 3.0198031578 1.1193774644 C -1.3632619410 3.3575282392 -0.1613911808 C -0.9138259606 3.3324092376 -1.2759191098 C -0.2184743053 2.7744721524 -2.3518777663 C 0.3497579000 2.0022751267 -3.1236395815 C 0.9264900599 0.8579753732 -3.5215380607 C 1.3345987903 -0.2673453995 -3.5303483018 C 1.6258426527 -1.5450079258 -3.1503791513 C 1.6427689149 -2.4717223425 -2.3765791176 C 1.4365287598 -3.2951233232 -1.3385866259 C 1.0706684419 -3.7111872404 -0.2693463153 C 0.4021544355 -3.7199197346 0.9170631350 C -0.1844140526 -3.2813462290 1.8936023194 18 # ORCA AIMD Position Step 1700, t=1700.00 fs, E_Pot=-685.23415521 Hartree, Unit is Angstrom C -0.5423338837 -2.3024123941 2.8081515587 C -0.6874592371 -1.2467323223 3.3676800233 C -1.0738141521 0.0895442914 3.3798553645 C -1.3226865569 1.1132685320 2.7877925189 C -1.6233246161 2.2447481732 2.0744238632 C -1.6279163245 3.0162538594 1.1260506582 C -1.3639054790 3.3591699450 -0.1570709158 C -0.9076780691 3.3331325614 -1.2694884834 C -0.2198004573 2.7790645341 -2.3496729916 C 0.3601597652 2.0040478516 -3.1246218888 C 0.9286595249 0.8585974824 -3.5262831243 C 1.3360510854 -0.2676697821 -3.5353858306 C 1.6289710364 -1.5458766085 -3.1545749038 C 1.6416148228 -2.4707189614 -2.3806243599 C 1.4323507583 -3.2858990402 -1.3415070690 C 1.0670932862 -3.7105819766 -0.2776244068 C 0.4044564887 -3.7216569853 0.9168971666 C -0.1951977591 -3.2854795551 1.8918547211 18 # ORCA AIMD Position Step 1701, t=1701.00 fs, E_Pot=-685.23329534 Hartree, Unit is Angstrom C -0.5476751103 -2.3054409214 2.8091263378 C -0.6914363064 -1.2513103103 3.3686467144 C -1.0742398460 0.0862827247 3.3865899528 C -1.3217985121 1.1091438559 2.7894038087 C -1.6201179165 2.2487466657 2.0710183669 C -1.6240069234 3.0120183006 1.1331435720 C -1.3648684971 3.3611324432 -0.1518805579 C -0.9003019205 3.3331196481 -1.2649932320 C -0.2210718547 2.7831716289 -2.3478112672 C 0.3693837528 2.0075624891 -3.1239785622 C 0.9306801949 0.8600126433 -3.5312827348 C 1.3381248818 -0.2696036996 -3.5405560120 C 1.6319340182 -1.5457024711 -3.1590965534 C 1.6406492226 -2.4700722083 -2.3849040233 C 1.4284513347 -3.2767145445 -1.3448228287 C 1.0626822462 -3.7103720535 -0.2847756175 C 0.4065518776 -3.7230946083 0.9170655747 C -0.2054227552 -3.2890187768 1.8902465021 18 # ORCA AIMD Position Step 1702, t=1702.00 fs, E_Pot=-685.23293011 Hartree, Unit is Angstrom C -0.5525943428 -2.3102987947 2.8092083413 C -0.6962554962 -1.2542915122 3.3698041880 C -1.0741386925 0.0816963225 3.3930564060 C -1.3215566900 1.1064900727 2.7911692461 C -1.6164317312 2.2516942491 2.0682841181 C -1.6201001334 3.0077455061 1.1397962034 C -1.3660138417 3.3634009156 -0.1460760178 C -0.8918940954 3.3324151324 -1.2620629340 C -0.2220002054 2.7865078756 -2.3465835217 C 0.3772235924 2.0130200465 -3.1214920699 C 0.9326304191 0.8620465941 -3.5365163772 C 1.3407359915 -0.2728803466 -3.5458758126 C 1.6347295659 -1.5444808836 -3.1639756996 C 1.6398932621 -2.4697076901 -2.3895057896 C 1.4248074151 -3.2676829077 -1.3484308346 C 1.0573874609 -3.7105473100 -0.2906584159 C 0.4083062186 -3.7241373933 0.9176599048 C -0.2149158857 -3.2920520398 1.8885713737 18 # ORCA AIMD Position Step 1703, t=1703.00 fs, E_Pot=-685.23302444 Hartree, Unit is Angstrom C -0.5571330534 -2.3168252886 2.8084837430 C -0.7018670396 -1.2559000248 3.3710842659 C -1.0736114738 0.0761309243 3.3990793167 C -1.3219218362 1.1052048079 2.7931464953 C -1.6122291219 2.2527858913 2.0671281184 C -1.6161943686 3.0040784874 1.1451707002 C -1.3671239096 3.3659490227 -0.1401028523 C -0.8827474847 3.3310862246 -1.2601354826 C -0.2224182407 2.7889539119 -2.3461237768 C 0.3836463628 2.0203439912 -3.1171566794 C 0.9345980575 0.8644607011 -3.5419338166 C 1.3437243378 -0.2770012101 -3.5513733731 C 1.6373728678 -1.5423333624 -3.1691766798 C 1.6393674353 -2.4695083925 -2.3945467457 C 1.4213544621 -3.2589658885 -1.3521109893 C 1.0512191488 -3.7110450475 -0.2952665495 C 0.4096153177 -3.7247227429 0.9187121835 C -0.2235262460 -3.2946633013 1.8866714183 18 # ORCA AIMD Position Step 1704, t=1704.00 fs, E_Pot=-685.23345239 Hartree, Unit is Angstrom C -0.5613712793 -2.3246138497 2.8071739718 C -0.7081670299 -1.2566268064 3.3723026383 C -1.0728016739 0.0700821047 3.4044323786 C -1.3228075834 1.1050167045 2.7954850076 C -1.6075003610 2.2514486232 2.0682173391 C -1.6122933373 3.0015033699 1.1486513752 C -1.3679361992 3.3687431967 -0.1345129194 C -0.8732035943 3.3292142638 -1.2585708501 C -0.2222947714 2.7905631554 -2.3463931144 C 0.3887955760 2.0291825342 -3.1111805591 C 0.9366602738 0.8670148140 -3.5474536062 C 1.3468805586 -0.2813126691 -3.5570848616 C 1.6398908481 -1.5394847828 -3.1746111411 C 1.6390887551 -2.4693389073 -2.4001472914 C 1.4179960402 -3.2507571340 -1.3555617571 C 1.0442411089 -3.7117551458 -0.2987106905 C 0.4104189581 -3.7248276420 0.9201816667 C -0.2311427872 -3.2969199183 1.8844552809 18 # ORCA AIMD Position Step 1705, t=1705.00 fs, E_Pot=-685.23398754 Hartree, Unit is Angstrom C -0.5654136741 -2.3331072905 2.8055821505 C -0.7150176659 -1.2571201078 3.3732047779 C -1.0718712011 0.0641027718 3.4088814350 C -1.3240953243 1.1055438388 2.7983915302 C -1.6022642535 2.2474813206 2.0718107730 C -1.6084061645 3.0002152619 1.1500106669 C -1.3681879794 3.3717462570 -0.1298582849 C -0.8635964845 3.3268861648 -1.2567712305 C -0.2217364086 2.7915549020 -2.3471797103 C 0.3929762591 2.0389455772 -3.1039679476 C 0.9388661197 0.8695239737 -3.5529674746 C 1.3499813868 -0.2851098407 -3.5630494437 C 1.6423178426 -1.5362163771 -3.1801639346 C 1.6390654983 -2.4690783168 -2.4063972564 C 1.4146213034 -3.2432509396 -1.3584596535 C 1.0365548101 -3.7125360662 -0.3011786303 C 0.4107078991 -3.7244701124 0.9219498937 C -0.2377067001 -3.2988644111 1.8819100082 18 # ORCA AIMD Position Step 1706, t=1706.00 fs, E_Pot=-685.23431547 Hartree, Unit is Angstrom C -0.5693741793 -2.3417016637 2.8040362920 C -0.7222708747 -1.2580676069 3.3735165740 C -1.0709770301 0.0587126853 3.4122259864 C -1.3256492736 1.1063467129 2.8021011189 C -1.5965686343 2.2411290117 2.0776758373 C -1.6045439921 3.0000568070 1.1494851758 C -1.3676531805 3.3749215458 -0.1266085224 C -0.8542126850 3.3241875051 -1.2542636746 C -0.2209615448 2.7922739244 -2.3481353481 C 0.3966114073 2.0488875346 -3.0960646867 C 0.9412333597 0.8718824623 -3.5583519849 C 1.3528166170 -0.2877155812 -3.5693084708 C 1.6446931816 -1.5328315533 -3.1857145690 C 1.6392944272 -2.4686460198 -2.4133307921 C 1.4111209409 -3.2366131829 -1.3605122476 C 1.0282878283 -3.7132311429 -0.3029118979 C 0.4105128280 -3.7237033567 0.9238481166 C -0.2432118026 -3.3005161739 1.8790912232 18 # ORCA AIMD Position Step 1707, t=1707.00 fs, E_Pot=-685.23427070 Hartree, Unit is Angstrom C -0.5733597990 -2.3498562771 2.8028289898 C -0.7297966480 -1.2600611875 3.3729976903 C -1.0702453801 0.0543018345 3.4143312502 C -1.3273365447 1.1070014443 2.8068355877 C -1.5904826087 2.2330128020 2.0851624593 C -1.6007147895 3.0005729771 1.1476910583 C -1.3661758902 3.3782324172 -0.1250663965 C -0.8452545002 3.3211941667 -1.2507654790 C -0.2202612077 2.7931387353 -2.3488262757 C 0.4001855005 2.0582052314 -3.0880872728 C 0.9437467440 0.8740829302 -3.5634812033 C 1.3552207200 -0.2885872835 -3.5758950596 C 1.6470516263 -1.5295856731 -3.1911690727 C 1.6397574699 -2.4680267264 -2.4209034235 C 1.4074044497 -3.2309522272 -1.3615150775 C 1.0195713146 -3.7136897545 -0.3041546951 C 0.4098996152 -3.7226075302 0.9256685964 C -0.2477024611 -3.3018692941 1.8761160617 18 # ORCA AIMD Position Step 1708, t=1708.00 fs, E_Pot=-685.23401839 Hartree, Unit is Angstrom C -0.5774601807 -2.3571573998 2.8021812655 C -0.7374997375 -1.2635141476 3.3714734330 C -1.0697568225 0.0510733792 3.4151436853 C -1.3290407505 1.1071468577 2.8127792394 C -1.5840907081 2.2239930240 2.0933600504 C -1.5969187654 3.0011367687 1.1454528557 C -1.3636868674 3.3816414694 -0.1253222730 C -0.8368315519 3.3179727952 -1.2461959067 C -0.2199258254 2.7945527572 -2.3488279186 C 0.4041619053 2.0661599283 -3.0806237817 C 0.9463639440 0.8762090747 -3.5682390586 C 1.3570896368 -0.2873729205 -3.5828274414 C 1.6494168686 -1.5266507458 -3.1964744265 C 1.6404214942 -2.4672749112 -2.4289895163 C 1.4034095204 -3.2263084830 -1.3613791427 C 1.0105300929 -3.7137812259 -0.3051332944 C 0.4089507320 -3.7212766785 0.9272012666 C -0.2512581300 -3.3029000403 1.8731386946 18 # ORCA AIMD Position Step 1709, t=1709.00 fs, E_Pot=-685.23403597 Hartree, Unit is Angstrom C -0.5817391772 -2.3633650720 2.8022203208 C -0.7453339512 -1.2685834507 3.3688634661 C -1.0695322265 0.0489940660 3.4146936101 C -1.3306793362 1.1065488244 2.8200421799 C -1.5774807236 2.2149873401 2.1012975571 C -1.5931442834 3.0011004264 1.1435905857 C -1.3602237821 3.3851045204 -0.1271939315 C -0.8289620899 3.3145856016 -1.2406822686 C -0.2201559326 2.7968050216 -2.3478300354 C 0.4089063954 2.0721633042 -3.0741502453 C 0.9490044528 0.8784616431 -3.5725120487 C 1.3583958333 -0.2839648825 -3.5901033578 C 1.6517944256 -1.5240806795 -3.2016304380 C 1.6412379717 -2.4665221846 -2.4373724854 C 1.3991125878 -3.2226408542 -1.3601540147 C 1.0012635814 -3.7134033752 -0.3060092199 C 0.4077626968 -3.7198136978 0.9282262078 C -0.2539777165 -3.3035768403 1.8703327172 18 # ORCA AIMD Position Step 1710, t=1710.00 fs, E_Pot=-685.23461191 Hartree, Unit is Angstrom C -0.5862266606 -2.3683856243 2.8029813411 C -0.7532772646 -1.2752488519 3.3651599931 C -1.0695555665 0.0478683864 3.4130878718 C -1.3321963847 1.1050701154 2.8286776383 C -1.5707488197 2.2068817118 2.1080610012 C -1.5893717931 2.9998913997 1.1428131653 C -1.3558962212 3.3885758639 -0.1303332705 C -0.8216027509 3.3110812704 -1.2344700056 C -0.2209999712 2.7999994355 -2.3457249161 C 0.4145718786 2.0759453930 -3.0689013906 C 0.9516074820 0.8810163914 -3.5762392159 C 1.3591720136 -0.2784516473 -3.5976930524 C 1.6541715622 -1.5218502434 -3.2066627289 C 1.6421498860 -2.4659037409 -2.4458167615 C 1.3945236273 -3.2198716981 -1.3579735317 C 0.9918947761 -3.7124901017 -0.3069703021 C 0.4063652827 -3.7182940812 0.9286594632 C -0.2559528620 -3.3038776732 1.8678469476 18 # ORCA AIMD Position Step 1711, t=1711.00 fs, E_Pot=-685.23568772 Hartree, Unit is Angstrom C -0.5909164813 -2.3723114423 2.8043965580 C -0.7613494455 -1.2832280008 3.3604624832 C -1.0697582428 0.0472911298 3.4105042306 C -1.3335865836 1.1027758536 2.8386157658 C -1.5639778782 2.2003571688 2.1129519107 C -1.5855701811 2.9971085758 1.1435691307 C -1.3509141479 3.3919984273 -0.1341434917 C -0.8146509809 3.3075127873 -1.2279388362 C -0.2223012386 2.8040012055 -2.3426587973 C 0.4210964765 2.0775175394 -3.0648779455 C 0.9540848756 0.8841254134 -3.5793702247 C 1.3595234439 -0.2711605571 -3.6055395821 C 1.6565128867 -1.5198369131 -3.2116261289 C 1.6430900083 -2.4655813117 -2.4540444256 C 1.3896942385 -3.2178631424 -1.3550930009 C 0.9825212584 -3.7110135794 -0.3081227056 C 0.4047753690 -3.7167826335 0.9284511010 C -0.2572622585 -3.3037908267 1.8658074762 18 # ORCA AIMD Position Step 1712, t=1712.00 fs, E_Pot=-685.23681455 Hartree, Unit is Angstrom C -0.5957670944 -2.3753999518 2.8063054099 C -0.7695988280 -1.2920419386 3.3549619970 C -1.0700381084 0.0467154623 3.4071767321 C -1.3348922140 1.0999298872 2.8496658339 C -1.5572313684 2.1958229572 2.1155559009 C -1.5816993561 2.9925574496 1.1460181668 C -1.3455530247 3.3953103948 -0.1378774725 C -0.8079698622 3.3039319602 -1.2215254269 C -0.2237195577 2.8084648392 -2.3390093584 C 0.4282097362 2.0771768374 -3.0618504963 C 0.9563493781 0.8880464127 -3.5818833773 C 1.3596056538 -0.2625917266 -3.6135642162 C 1.6587657830 -1.5178699384 -3.2165783364 C 1.6439894031 -2.4656915283 -2.4617889499 C 1.3847095474 -3.2164408305 -1.3518522442 C 0.9732229833 -3.7089858934 -0.3095195490 C 0.4029747259 -3.7153212345 0.9276263657 C -0.2579633671 -3.3033229150 1.8642991570 18 # ORCA AIMD Position Step 1713, t=1713.00 fs, E_Pot=-685.23751979 Hartree, Unit is Angstrom C -0.6007081262 -2.3780483704 2.8084730749 C -0.7780964196 -1.3010746424 3.3489216511 C -1.0702762957 0.0455224885 3.4033701367 C -1.3361976742 1.0969768543 2.8615289810 C -1.5505445786 2.1933675442 2.1157910774 C -1.5777136924 2.9862643965 1.1500265005 C -1.3401122132 3.3984492848 -0.1407384627 C -0.8014142735 3.3003872912 -1.2156530517 C -0.2247981190 2.8129131190 -2.3353012595 C 0.4354996778 2.0754278436 -3.0594313752 C 0.9583289868 0.8930042016 -3.5837874620 C 1.3596025266 -0.2533408445 -3.6216792749 C 1.6608680941 -1.5157755425 -3.2215591348 C 1.6447806932 -2.4663151992 -2.4688335590 C 1.3796791657 -3.2154078781 -1.3486443953 C 0.9640559109 -3.7064535238 -0.3111611587 C 0.4009139743 -3.7139290240 0.9262737036 C -0.2580922385 -3.3024994084 1.8633629736 18 # ORCA AIMD Position Step 1714, t=1714.00 fs, E_Pot=-685.23763268 Hartree, Unit is Angstrom C -0.6056509468 -2.3807425932 2.8106239606 C -0.7869256574 -1.3096551314 3.3426439681 C -1.0703602188 0.0431131424 3.3993437555 C -1.3376110153 1.0944739696 2.8738390156 C -1.5439229708 2.1927531754 2.1139205192 C -1.5735668701 2.9784736236 1.1551862626 C -1.3348639399 3.4013535967 -0.1420016437 C -0.7948630309 3.2969239334 -1.2106544407 C -0.2250560695 2.8168399916 -2.3320944184 C 0.4425042647 2.0728750291 -3.0571713377 C 0.9599839274 0.8991453944 -3.5851208415 C 1.3596974449 -0.2440061974 -3.6297980157 C 1.6627551767 -1.5134193562 -3.2265721915 C 1.6454033710 -2.4674541230 -2.4750390627 C 1.3747237830 -3.2145628592 -1.3458785595 C 0.9550493809 -3.7034872141 -0.3130051737 C 0.3985235248 -3.7126069808 0.9245217985 C -0.2576672270 -3.3013624664 1.8630013205 18 # ORCA AIMD Position Step 1715, t=1715.00 fs, E_Pot=-685.23735978 Hartree, Unit is Angstrom C -0.6105041642 -2.3839781358 2.8124871922 C -0.7961673569 -1.3171571170 3.3364283913 C -1.0702093055 0.0390155307 3.3953093509 C -1.3392356801 1.0929786862 2.8862235773 C -1.5373484451 2.1934517801 2.1105283399 C -1.5692177742 2.9696309741 1.1608519722 C -1.3300023747 3.4039603255 -0.1411316234 C -0.7882539815 3.2935858467 -1.2067038823 C -0.2240743473 2.8198048771 -2.3298785839 C 0.4487935973 2.0701194166 -3.0546500779 C 0.9613216271 0.9064939076 -3.5859489626 C 1.3600459972 -0.2351007192 -3.6378400566 C 1.6643652781 -1.5107347538 -3.2315739337 C 1.6458061328 -2.4690227922 -2.4803560102 C 1.3699609194 -3.2137190212 -1.3439412239 C 0.9462130520 -3.7001676484 -0.3149850227 C 0.3957279517 -3.7113450887 0.9225126636 C -0.2566943961 -3.2999673644 1.8631874104 18 # ORCA AIMD Position Step 1716, t=1716.00 fs, E_Pot=-685.23709335 Hartree, Unit is Angstrom C -0.6151912653 -2.3881625250 2.8138505785 C -0.8058789057 -1.3231078586 3.3305230462 C -1.0698001340 0.0329935200 3.3913929231 C -1.3411395006 1.0929192544 2.8983696006 C -1.5307895211 2.1947201732 2.1064549530 C -1.5646366778 2.9603445639 1.1662026716 C -1.3256046953 3.4062016307 -0.1378697089 C -0.7816090861 3.2904177330 -1.2037793579 C -0.2215612297 2.8215028470 -2.3289899728 C 0.4540303350 2.0676777325 -3.0515445082 C 0.9624072033 0.9149194806 -3.5863606809 C 1.3607540259 -0.2269887234 -3.6457306674 C 1.6656429789 -1.5077323169 -3.2364730556 C 1.6459489126 -2.4708539029 -2.4848227550 C 1.3654916613 -3.2127211590 -1.3431582259 C 0.9375476824 -3.6965707421 -0.3170347883 C 0.3924612555 -3.7101306544 0.9203761927 C -0.2551754599 -3.2983802928 1.8638758964 18 # ORCA AIMD Position Step 1717, t=1717.00 fs, E_Pot=-685.23715626 Hartree, Unit is Angstrom C -0.6196687712 -2.3935226470 2.8146079561 C -0.8160735062 -1.3272854105 3.3250831120 C -1.0691843654 0.0251278642 3.3876138276 C -1.3433295764 1.0944864429 2.9100721060 C -1.5242126712 2.1957141507 2.1026829546 C -1.5598098727 2.9513092557 1.1703472928 C -1.3216169690 3.4080042697 -0.1322725995 C -0.7750391114 3.2874649836 -1.2016695215 C -0.2173959765 2.8218105507 -2.3295532517 C 0.4580093359 2.0659239921 -3.0476742633 C 0.9633641345 0.9241316509 -3.5864633806 C 1.3618664437 -0.2198567966 -3.6533963502 C 1.6665411540 -1.5044902046 -3.2411412015 C 1.6458027282 -2.4727169475 -2.4885491528 C 1.3613878792 -3.2114605812 -1.3437615013 C 0.9290596531 -3.6927541088 -0.3191152376 C 0.3886804029 -3.7089557267 0.9182091246 C -0.2531147050 -3.2966763651 1.8650124074 18 # ORCA AIMD Position Step 1718, t=1718.00 fs, E_Pot=-685.23762139 Hartree, Unit is Angstrom C -0.6239384446 -2.4000481472 2.8147860804 C -0.8267064419 -1.3297752178 3.3201478094 C -1.0684912162 0.0158377398 3.3838907895 C -1.3457430122 1.0975843084 2.9212535097 C -1.5175932623 2.1956369926 2.1001702720 C -1.5547419894 2.9431878338 1.1724809380 C -1.3178677264 3.4092949050 -0.1246936502 C -0.7687207245 3.2847701070 -1.2000258886 C -0.2116543420 2.8208108612 -2.3314503104 C 0.4606816491 2.0650478304 -3.0430291473 C 0.9643627397 0.9337056282 -3.5863761959 C 1.3633697350 -0.2137200784 -3.6607603625 C 1.6670215086 -1.5011307105 -3.2454314262 C 1.6453490303 -2.4743459921 -2.4916941909 C 1.3576827070 -3.2098850033 -1.3458648861 C 0.9207723805 -3.6887476184 -0.3212332850 C 0.3843756411 -3.7078221237 0.9160594775 C -0.2505256200 -3.2949367937 1.8665416068 18 # ORCA AIMD Position Step 1719, t=1719.00 fs, E_Pot=-685.23827399 Hartree, Unit is Angstrom C -0.6280505732 -2.4074930135 2.8145392782 C -0.8376752413 -1.3309611322 3.3156457363 C -1.0679115830 0.0058259460 3.3800752748 C -1.3482566489 1.1018561090 2.9319474151 C -1.5109234093 2.1939043731 2.0996526042 C -1.5494528223 2.9364634298 1.1720775113 C -1.3141032882 3.4100119701 -0.1157199266 C -0.7628600298 3.2823649874 -1.1984453740 C -0.2046097456 2.8187966782 -2.3343141477 C 0.4621658247 2.0650305055 -3.0377791702 C 0.9655987503 0.9431391569 -3.5862189354 C 1.3652023147 -0.2084602126 -3.6677420551 C 1.6670559668 -1.4977894736 -3.2492015647 C 1.6445794238 -2.4754711696 -2.4944409580 C 1.3543651824 -3.2080011021 -1.3494553109 C 0.9127316549 -3.6845487581 -0.3234510064 C 0.3795750367 -3.7067441573 0.9139185903 C -0.2474346663 -3.2932450110 1.8684131939 18 # ORCA AIMD Position Step 1720, t=1720.00 fs, E_Pot=-685.23867491 Hartree, Unit is Angstrom C -0.6320941616 -2.4154392486 2.8141133042 C -0.8488363096 -1.3314454264 3.3114257563 C -1.0676656358 -0.0040459738 3.3759980615 C -1.3507136433 1.1067738617 2.9422628070 C -1.5042169059 2.1902793239 2.1014718580 C -1.5439721145 2.9313085442 1.1690538019 C -1.3100323003 3.4101186333 -0.1060782870 C -0.7576463410 3.2802646166 -1.1965570945 C -0.1967130169 2.8162501654 -2.3375568839 C 0.4627405694 2.0656450271 -3.0322637503 C 0.9672666139 0.9519233435 -3.5861013426 C 1.3672759552 -0.2038810923 -3.6742594502 C 1.6666259914 -1.4945827382 -3.2523381640 C 1.6434934137 -2.4758505128 -2.4969702803 C 1.3513828031 -3.2058664942 -1.3544016108 C 0.9050020443 -3.6801243902 -0.3258816412 C 0.3743422788 -3.7057473955 0.9117212787 C -0.2438830126 -3.2916813635 1.8705872914 18 # ORCA AIMD Position Step 1721, t=1721.00 fs, E_Pot=-685.23840065 Hartree, Unit is Angstrom C -0.6361792492 -2.4233967334 2.8137904782 C -0.8600338263 -1.3319203679 3.3073031200 C -1.0679663256 -0.0129126373 3.3715139343 C -1.3529547969 1.1117546051 2.9523401123 C -1.4975083602 2.1849177196 2.1055061634 C -1.5383331505 2.9275329069 1.1638332124 C -1.3053705028 3.4096137353 -0.0965361978 C -0.7532141840 3.2784638378 -1.1940903095 C -0.1885416087 2.8137898135 -2.3404370487 C 0.4628117593 2.0664934398 -3.0269495080 C 0.9695354234 0.9596098869 -3.5861142698 C 1.3694979525 -0.1997719593 -3.6802337207 C 1.6657214240 -1.4915789063 -3.2547739861 C 1.6420963048 -2.4752934015 -2.4994411804 C 1.3486474032 -3.2035777420 -1.3604834362 C 0.8976577643 -3.6754183454 -0.3286723060 C 0.3687678292 -3.7048640229 0.9093558897 C -0.2399209369 -3.2903181051 1.8730352911 18 # ORCA AIMD Position Step 1722, t=1722.00 fs, E_Pot=-685.23743199 Hartree, Unit is Angstrom C -0.6404161680 -2.4309047320 2.8138353013 C -0.8711287358 -1.3330269704 3.3031047200 C -1.0689882661 -0.0200523308 3.3665314442 C -1.3548447950 1.1162678715 2.9623135488 C -1.4908466538 2.1783055878 2.1112328682 C -1.5325711130 2.9246372257 1.1572715158 C -1.2998756213 3.4085355843 -0.0878124536 C -0.7496223694 3.2769395515 -1.1909116525 C -0.1807135639 2.8120801373 -2.3421651246 C 0.4628433143 2.0670882180 -3.0223543619 C 0.9725314808 0.9658602156 -3.5863245094 C 1.3717919468 -0.1959615853 -3.6855951351 C 1.6643390489 -1.4887809357 -3.2564987075 C 1.6403962715 -2.4736765507 -2.5019747787 C 1.3460482557 -3.2012519865 -1.3674284592 C 0.8907711708 -3.6703621844 -0.3319822703 C 0.3629537775 -3.7041251504 0.9066834086 C -0.2356008504 -3.2892177905 1.8757362384 18 # ORCA AIMD Position Step 1723, t=1723.00 fs, E_Pot=-685.23633557 Hartree, Unit is Angstrom C -0.6448973304 -2.4376069368 2.8144539506 C -0.8820199384 -1.3352369429 3.2987029880 C -1.0708476679 -0.0249969822 3.3610251082 C -1.3562883723 1.1199113859 2.9722832473 C -1.4842860626 2.1711206894 2.1178874999 C -1.5267237559 2.9219460192 1.1504771996 C -1.2933721180 3.4069567867 -0.0805027584 C -0.7468506563 3.2756578402 -1.1870319461 C -0.1737747994 2.8117090342 -2.3420401049 C 0.4632565546 2.0669742206 -3.0189401628 C 0.9763297350 0.9704690853 -3.5867746657 C 1.3741120851 -0.1923572928 -3.6902872414 C 1.6624806505 -1.4861227368 -3.2575596705 C 1.6384024766 -2.4709497535 -2.5046457088 C 1.3434674102 -3.1990096036 -1.3749510479 C 0.8844034727 -3.6648869554 -0.3359599873 C 0.3569976907 -3.7035521538 0.9035641266 C -0.2309679426 -3.2884351885 1.8786665893 18 # ORCA AIMD Position Step 1724, t=1724.00 fs, E_Pot=-685.23594655 Hartree, Unit is Angstrom C -0.6496819628 -2.4432902310 2.8157710673 C -0.8926521872 -1.3387786232 3.2940364399 C -1.0735946923 -0.0275880426 3.3550352610 C -1.3572361214 1.1224506338 2.9822959633 C -1.4778804469 2.1640853335 2.1246421370 C -1.5208305248 2.9187583643 1.1445992244 C -1.2857709429 3.4049712878 -0.0750178251 C -0.7448091827 3.2745822168 -1.1825933126 C -0.1680855201 2.8130552387 -2.3395890393 C 0.4643219685 2.0658656503 -3.0169980431 C 0.9809517067 0.9733658564 -3.5874866151 C 1.3764491910 -0.1889651326 -3.6942691179 C 1.6601530498 -1.4834783191 -3.2580557324 C 1.6361240093 -2.4671349511 -2.5074776018 C 1.3407931455 -3.1969594432 -1.3827834563 C 0.8786008745 -3.6589362796 -0.3407235341 C 0.3509794562 -3.7031485854 0.8998863700 C -0.2260534733 -3.2880226449 1.8817865838 18 # ORCA AIMD Position Step 1725, t=1725.00 fs, E_Pot=-685.23675943 Hartree, Unit is Angstrom C -0.6547854071 -2.4478957712 2.8178198048 C -0.9030115789 -1.3436097945 3.2891186219 C -1.0772128588 -0.0279837038 3.3486631865 C -1.3576840667 1.1238342742 2.9923313288 C -1.4716832885 2.1578518112 2.1307483742 C -1.5149292111 2.9144733412 1.1406381726 C -1.2770867413 3.4026762040 -0.0715297485 C -0.7433533623 3.2736817250 -1.1778458017 C -0.1637408595 2.8161881152 -2.3346750227 C 0.4660807876 2.0637506084 -3.0165635647 C 0.9863656440 0.9746044171 -3.5884656117 C 1.3788289095 -0.1858916629 -3.6975170849 C 1.6573712186 -1.4806798321 -3.2581250961 C 1.6335712960 -2.4623223432 -2.5104436276 C 1.3379338165 -3.1951882988 -1.3906967459 C 0.8733921279 -3.6524803858 -0.3463420746 C 0.3449547663 -3.7028939906 0.8955928523 C -0.2208721453 -3.2880348559 1.8850261554 18 # ORCA AIMD Position Step 1726, t=1726.00 fs, E_Pot=-685.23857402 Hartree, Unit is Angstrom C -0.6601737617 -2.4515154817 2.8205400993 C -0.9131173649 -1.3494358320 3.2840355274 C -1.0816261937 -0.0266279735 3.3420624580 C -1.3576711953 1.1241980430 3.0022948446 C -1.4657450206 2.1529209091 2.1356379808 C -1.5090479215 2.9086793450 1.1393020944 C -1.2674483195 3.4001519926 -0.0699293699 C -0.7423013095 3.2729359938 -1.1731186679 C -0.1605512355 2.8208377830 -2.3275369978 C 0.4683296636 2.0609179452 -3.0173946645 C 0.9924881564 0.9743533415 -3.5897019102 C 1.3813059815 -0.1833255106 -3.7000279388 C 1.6541617621 -1.4775452564 -3.2579307718 C 1.6307566503 -2.4566627945 -2.5134722882 C 1.3348274632 -3.1937520304 -1.3985181447 C 0.8687853540 -3.6455264945 -0.3528186004 C 0.3389539992 -3.7027414777 0.8906943714 C -0.2154248452 -3.2885282715 1.8882802879 18 # ORCA AIMD Position Step 1727, t=1727.00 fs, E_Pot=-685.24064094 Hartree, Unit is Angstrom C -0.6657666039 -2.4543744235 2.8237913242 C -0.9230175629 -1.3557741434 3.2789284646 C -1.0867130426 -0.0241817040 3.3354212225 C -1.3572748812 1.1238524885 3.0120267221 C -1.4601056011 2.1495865395 2.1389893785 C -1.5031945817 2.9012030378 1.1409125164 C -1.2570893943 3.3974462799 -0.0698170341 C -0.7414538806 3.2723363410 -1.1687782844 C -0.1580909789 2.8264551459 -2.3187432408 C 0.4706775312 2.0578922553 -3.0190231027 C 0.9991936173 0.9728805406 -3.5911723033 C 1.3839515616 -0.1814961055 -3.7018259598 C 1.6505652538 -1.4739131885 -3.2576391583 C 1.6276955425 -2.4503495726 -2.5164641771 C 1.3314469346 -3.1926688804 -1.4061453497 C 0.8647589047 -3.6381207650 -0.3600828120 C 0.3329841536 -3.7026200806 0.8852679862 C -0.2097039744 -3.2895570771 1.8914141454 18 # ORCA AIMD Position Step 1728, t=1728.00 fs, E_Pot=-685.24216118 Hartree, Unit is Angstrom C -0.6714469772 -2.4568091508 2.8273656897 C -0.9327846110 -1.3620314469 3.2739716028 C -1.0923270249 -0.0214394468 3.3289408597 C -1.3565998128 1.1232579181 3.0213190171 C -1.4547877497 2.1478912221 2.1407816638 C -1.4973503896 2.8921350699 1.1453593906 C -1.2463227555 3.3945613346 -0.0705366489 C -0.7406115537 3.2718892667 -1.1651942886 C -0.1558043003 2.8323416727 -2.3090624421 C 0.4726658762 2.0552806293 -3.0208859915 C 1.0063202430 0.9705416362 -3.5928294673 C 1.3868436637 -0.1806366961 -3.7029583351 C 1.6466307448 -1.4696591774 -3.2574051651 C 1.6244028009 -2.4435945051 -2.5193054026 C 1.3278047514 -3.1919105116 -1.4135715123 C 0.8612517489 -3.6303454727 -0.3679782047 C 0.3270399277 -3.7024483767 0.8794201175 C -0.2037054945 -3.2911557535 1.8942979580 18 # ORCA AIMD Position Step 1729, t=1729.00 fs, E_Pot=-685.24271092 Hartree, Unit is Angstrom C -0.6770797851 -2.4592041568 2.8310257967 C -0.9425018800 -1.3676201546 3.2693382206 C -1.0983239643 -0.0191989083 3.3228110300 C -1.3557600481 1.1229454818 3.0299480355 C -1.4497955196 2.1476284613 2.1412997359 C -1.4914719225 2.8818101715 1.1521330893 C -1.2354913792 3.3914608984 -0.0712910317 C -0.7396007684 3.2716125232 -1.1626790158 C -0.1531169532 2.8377873562 -2.2993293397 C 0.4738704647 2.0536466430 -3.0224340205 C 1.0136919943 0.9677356205 -3.5946118432 C 1.3900476307 -0.1809186403 -3.7034973804 C 1.6424188129 -1.4647348536 -3.2573472846 C 1.6208940692 -2.4365988472 -2.5218932101 C 1.3239433408 -3.1914129727 -1.4208686543 C 0.8581640290 -3.6223117281 -0.3762780188 C 0.3211116453 -3.7021392789 0.8732669472 C -0.1974316526 -3.2933380847 1.8968153586 18 # ORCA AIMD Position Step 1730, t=1730.00 fs, E_Pot=-685.24237606 Hartree, Unit is Angstrom C -0.6825266828 -2.4619304618 2.8345359893 C -0.9522478905 -1.3720488605 3.2651716632 C -1.1045832881 -0.0181513559 3.3171888360 C -1.3548601301 1.1234282596 3.0377044762 C -1.4451146279 2.1483595969 2.1411192212 C -1.4855010171 2.8707796082 1.1603857181 C -1.2249185564 3.3880764398 -0.0712700038 C -0.7382989708 3.2715387393 -1.1614435760 C -0.1495283308 2.8421810417 -2.2903149140 C 0.4739923077 2.0533821012 -3.0232434086 C 1.0211249647 0.9648818108 -3.5964330362 C 1.3936038109 -0.1824091612 -3.7035336080 C 1.6379966701 -1.4591793662 -3.2575382882 C 1.6171820584 -2.4295410997 -2.5241432956 C 1.3199330951 -3.1910768073 -1.4281827125 C 0.8553604787 -3.6141506167 -0.3846925571 C 0.3152026649 -3.7016147955 0.8668967206 C -0.1909070296 -3.2960847827 1.8988926879 18 # ORCA AIMD Position Step 1731, t=1731.00 fs, E_Pot=-685.24161680 Hartree, Unit is Angstrom C -0.6876681899 -2.4652712022 2.8376980967 C -0.9620740565 -1.3750142557 3.2615592405 C -1.1110327796 -0.0187536908 3.3121764358 C -1.3539708528 1.1250755620 3.0444361506 C -1.4407198175 2.1494775853 2.1410413624 C -1.4793759031 2.8597478921 1.1690420178 C -1.2148558335 3.3843226586 -0.0698046464 C -0.7366613543 3.2717175948 -1.1615358682 C -0.1446713083 2.8450822128 -2.2826407982 C 0.4729049055 2.0546475548 -3.0230778019 C 1.0284428374 0.9623684423 -3.5981898862 C 1.3975098541 -0.1850181382 -3.7031701478 C 1.6334404236 -1.4531406974 -3.2579894169 C 1.6132773156 -2.4225548944 -2.5260069800 C 1.3158584651 -3.1907877214 -1.4356993481 C 0.8526870934 -3.6060010942 -0.3929042916 C 0.3093345991 -3.7008129425 0.8603602914 C -0.1841816847 -3.2993452122 1.9005067064 18 # ORCA AIMD Position Step 1732, t=1732.00 fs, E_Pot=-685.24096496 Hartree, Unit is Angstrom C -0.6924187322 -2.4693679947 2.8403722185 C -0.9719866031 -1.3764588388 3.2585156526 C -1.1176599150 -0.0211476445 3.3078107727 C -1.3531139069 1.1280166097 3.0500763531 C -1.4365804844 2.1503042783 2.1419765458 C -1.4730446915 2.8494826017 1.1769491368 C -1.2054430695 3.3801094732 -0.0664936296 C -0.7347318185 3.2722104572 -1.1628103957 C -0.1383525124 2.8462661334 -2.2767066775 C 0.4706718497 2.0573488916 -3.0219159726 C 1.0354866740 0.9605148842 -3.5997685336 C 1.4017120838 -0.1884709162 -3.7025198254 C 1.6288339798 -1.4468696759 -3.2586562968 C 1.6091926439 -2.4157320270 -2.5274722684 C 1.3118007206 -3.1904357531 -1.4435989253 C 0.8499906257 -3.5979971189 -0.4006060704 C 0.3035500924 -3.6996893027 0.8536678023 C -0.1773347454 -3.3030372829 1.9016883156 18 # ORCA AIMD Position Step 1733, t=1733.00 fs, E_Pot=-685.24075413 Hartree, Unit is Angstrom C -0.6967336511 -2.4741952739 2.8424871626 C -0.9819382555 -1.3765844340 3.2559813179 C -1.1245086811 -0.0251388463 3.3040684081 C -1.3522626286 1.1320928487 3.0546612786 C -1.4326693286 2.1502361702 2.1447559859 C -1.4664719420 2.8406814132 1.1830788439 C -1.1966938120 3.3753564460 -0.0612657683 C -0.7326288582 3.2730810443 -1.1649434097 C -0.1305770012 2.8457424159 -2.2726462336 C 0.4675361069 2.0611518780 -3.0199515380 C 1.0421258574 0.9595432398 -3.6010553428 C 1.4061084693 -0.1923167874 -3.7016999904 C 1.6242665447 -1.4406980345 -3.2594517445 C 1.6049430451 -2.4091286406 -2.5285615655 C 1.3078206576 -3.1899362946 -1.4520071704 C 0.8471400034 -3.5902539261 -0.4075436909 C 0.2979087506 -3.6982182905 0.8467966828 C -0.1704693452 -3.3070534046 1.9025142351 18 # ORCA AIMD Position Step 1734, t=1734.00 fs, E_Pot=-685.24090445 Hartree, Unit is Angstrom C -0.7006091072 -2.4795742385 2.8440353322 C -0.9918292920 -1.3758200656 3.2538345851 C -1.1316638904 -0.0302461860 3.3008822842 C -1.3513516598 1.1368747022 3.0583289114 C -1.4289708361 2.1489072170 2.1499166719 C -1.4596421233 2.8338209724 1.1867507347 C -1.1885083716 3.3700090771 -0.0543753935 C -0.7305169782 3.2743841043 -1.1674866145 C -0.1215490978 2.8437513326 -2.2703137300 C 0.4638969712 2.0655182079 -3.0175738556 C 1.0482610345 0.9595693555 -3.6019465028 C 1.4105579691 -0.1959683137 -3.7008276706 C 1.6198299846 -1.4349989733 -3.2602687727 C 1.6005489927 -2.4027786258 -2.5293226122 C 1.3039429983 -3.1892493251 -1.4609526790 C 0.8440461598 -3.5828559588 -0.4135553545 C 0.2924774029 -3.6963891468 0.8397135827 C -0.1637041478 -3.3112707484 1.9030876216 18 # ORCA AIMD Position Step 1735, t=1735.00 fs, E_Pot=-685.24093510 Hartree, Unit is Angstrom C -0.7040698103 -2.4852287031 2.8450469882 C -1.0015254747 -1.3747350605 3.2519176166 C -1.1392262100 -0.0358240339 3.2981655096 C -1.3502989476 1.1417468422 3.0612985758 C -1.4254853433 2.1463082721 2.1575332370 C -1.4525576076 2.8290415374 1.1878012513 C -1.1807040665 3.3640483667 -0.0463395626 C -0.7285649776 3.2761509313 -1.1699484584 C -0.1116583283 2.8407473786 -2.2692878020 C 0.4602761613 2.0697543832 -3.0153358831 C 1.0538201162 0.9606191102 -3.6023541674 C 1.4149045065 -0.1987838495 -3.7000137379 C 1.6156119261 -1.4301256422 -3.2610076152 C 1.5960355366 -2.3967132803 -2.5298130277 C 1.3001471341 -3.1883869625 -1.4703489127 C 0.8406716086 -3.5758478558 -0.4185963280 C 0.2873203688 -3.6942007675 0.8323905064 C -0.1571644280 -3.3155578316 1.9035262878 18 # ORCA AIMD Position Step 1736, t=1736.00 fs, E_Pot=-685.24032123 Hartree, Unit is Angstrom C -0.7071567657 -2.4908469073 2.8455692527 C -1.0108815512 -1.3739404010 3.2500634465 C -1.1472890778 -0.0412088741 3.2958359326 C -1.3490271167 1.1460219709 3.0638440427 C -1.4222260433 2.1428128192 2.1671758348 C -1.4452380301 2.8261180389 1.1866246863 C -1.1730544649 3.3574988675 -0.0378323791 C -0.7269057622 3.2783804421 -1.1718807444 C -0.1014208645 2.8373350622 -2.2689415339 C 0.4572486082 2.0731007216 -3.0138803789 C 1.0587616273 0.9626478524 -3.6022170035 C 1.4189991854 -0.2001552578 -3.6993526347 C 1.6116871329 -1.4263484512 -3.2616057631 C 1.5914302764 -2.3909762280 -2.5300847179 C 1.2963656379 -3.1874148434 -1.4799951622 C 0.8370350944 -3.5692305577 -0.4227533574 C 0.2824837224 -3.6916559810 0.8248307325 C -0.1509673194 -3.3197880254 1.9039393827 18 # ORCA AIMD Position Step 1737, t=1737.00 fs, E_Pot=-685.23902999 Hartree, Unit is Angstrom C -0.7099118107 -2.4961465828 2.8456420113 C -1.0197672728 -1.3739832983 3.2481201091 C -1.1559220357 -0.0458587117 3.2938338160 C -1.3474797393 1.1490598613 3.0662540651 C -1.4192091061 2.1390795704 2.1780299888 C -1.4377209576 2.8245413637 1.1840619807 C -1.1653286919 3.3504279027 -0.0295708335 C -0.7256059551 3.2810368879 -1.1729548177 C -0.0913896156 2.8341622176 -2.2685578107 C 0.4553532836 2.0748530790 -3.0138327629 C 1.0630706511 0.9655710962 -3.6015047150 C 1.4227273682 -0.1996107043 -3.6989096235 C 1.6081091117 -1.4237906239 -3.2620667394 C 1.5867595227 -2.3856333657 -2.5301713878 C 1.2924927786 -3.1864410438 -1.4896044803 C 0.8332006761 -3.5629677109 -0.4262237276 C 0.2779859721 -3.6887542114 0.8170825330 C -0.1452107844 -3.3238498181 1.9044094000 18 # ORCA AIMD Position Step 1738, t=1738.00 fs, E_Pot=-685.23765779 Hartree, Unit is Angstrom C -0.7123659635 -2.5009156412 2.8452842084 C -1.0280848091 -1.3752683910 3.2459678916 C -1.1651599771 -0.0494504310 3.2921313818 C -1.3456319407 1.1503626468 3.0687891808 C -1.4164450681 2.1358852667 2.1891131698 C -1.4300601663 2.8236655627 1.1811865196 C -1.1573238938 3.3429386420 -0.0222159171 C -0.7246575993 3.2840549393 -1.1729966255 C -0.0820438060 2.8317845400 -2.2674847697 C 0.4549925162 2.0745038867 -3.0156697116 C 1.0667549760 0.9692888726 -3.6002205490 C 1.4260248252 -0.1968888966 -3.6987121119 C 1.6049066742 -1.4223931129 -3.2624744676 C 1.5820474016 -2.3807752603 -2.5300837234 C 1.2884006121 -3.1855991669 -1.4988451415 C 0.8292606472 -3.5570001554 -0.4292753923 C 0.2738147677 -3.6854876643 0.8092498877 C -0.1399677994 -3.3276552771 1.9049752697 18 # ORCA AIMD Position Step 1739, t=1739.00 fs, E_Pot=-685.23700356 Hartree, Unit is Angstrom C -0.7145332420 -2.5050263527 2.8444902724 C -1.0357745815 -1.3780163743 3.2435290888 C -1.1749977363 -0.0519255155 3.2907356061 C -1.3434931112 1.1496428533 3.0716407875 C -1.4139338175 2.1339590010 2.1994896639 C -1.4223213671 2.8228533174 1.1790774420 C -1.1488941702 3.3351559176 -0.0162911472 C -0.7239833132 3.2873481991 -1.1719928107 C -0.0736907544 2.8305326762 -2.2652938193 C 0.4563390935 2.0718751826 -3.0195890989 C 1.0698447766 0.9736954128 -3.5984054841 C 1.4288836265 -0.1919737363 -3.6987481693 C 1.6020854546 -1.4219185215 -3.2629858890 C 1.5773162881 -2.3765097991 -2.5298157166 C 1.2839602153 -3.1850298335 -1.5073829323 C 0.8253176639 -3.5512644479 -0.4321988716 C 0.2699295525 -3.6818403650 0.8014975311 C -0.1352843552 -3.3311443295 1.9056216790 18 # ORCA AIMD Position Step 1740, t=1740.00 fs, E_Pot=-685.23741540 Hartree, Unit is Angstrom C -0.7164094333 -2.5084304221 2.8432354026 C -1.0428122562 -1.3822580345 3.2407718428 C -1.1853860426 -0.0534861391 3.2896850608 C -1.3411062231 1.1468664594 3.0748960788 C -1.4116629593 2.1338523442 2.2084264751 C -1.4145766393 2.8215842889 1.1786393356 C -1.1399739415 3.3272105680 -0.0121198727 C -0.7234499827 3.2908179776 -1.1700784802 C -0.0664106579 2.8304320155 -2.2618853576 C 0.4592815975 2.0672040401 -3.0254260900 C 1.0723951742 0.9786733320 -3.5961435240 C 1.4313473948 -0.1850920451 -3.6989733137 C 1.5996337875 -1.4219933201 -3.2638032207 C 1.5725912528 -2.3729423617 -2.5293612488 C 1.2790637978 -3.1848622480 -1.5149180855 C 0.8214672427 -3.5457138617 -0.4352580752 C 0.2662707462 -3.6777920084 0.7940481547 C -0.1311825516 -3.3342855383 1.9062753256 18 # ORCA AIMD Position Step 1741, t=1741.00 fs, E_Pot=-685.23851585 Hartree, Unit is Angstrom C -0.7179762015 -2.5111482978 2.8414847756 C -1.0492049161 -1.3878547123 3.2377085044 C -1.1962345727 -0.0545534845 3.2890392688 C -1.3385454760 1.1422672132 3.0785186024 C -1.4096099961 2.1358524849 2.2154908379 C -1.4068913035 2.8195268799 1.1804771414 C -1.1305880875 3.3192211186 -0.0097827381 C -0.7228864910 3.2943605146 -1.1675122433 C -0.0600658430 2.8312064673 -2.2574986380 C 0.4634351300 2.0611392657 -3.0326550595 C 1.0744922419 0.9840798525 -3.5935655278 C 1.4335024079 -0.1766776583 -3.6993230875 C 1.5975290981 -1.4221825482 -3.2651318952 C 1.5679012698 -2.3701445050 -2.5287376140 C 1.2736419949 -3.1851949446 -1.5212229313 C 0.8177820204 -3.5403321933 -0.4386448209 C 0.2627694847 -3.6733242249 0.7871613167 C -0.1276618772 -3.3370750180 1.9068129426 18 # ORCA AIMD Position Step 1742, t=1742.00 fs, E_Pot=-685.23952338 Hartree, Unit is Angstrom C -0.7192055833 -2.5132598179 2.8392015494 C -1.0549921374 -1.3945411493 3.2343894940 C -1.2074290127 -0.0556945140 3.2888684338 C -1.3359053810 1.1363197009 3.0823560878 C -1.4077407165 2.1399494690 2.2205998034 C -1.3993072177 2.8165703991 1.1848129282 C -1.1208480802 3.3112697635 -0.0090961917 C -0.7221005582 3.2978752263 -1.1646463465 C -0.0543621049 2.8323683752 -2.2526283640 C 0.4682148930 2.0546391222 -3.0404866298 C 1.0762593950 0.9897371917 -3.5908458468 C 1.4354650179 -0.1672999310 -3.6997285984 C 1.5957414627 -1.4220777056 -3.2671300619 C 1.5632771899 -2.3681191501 -2.5280099535 C 1.2676754495 -3.1860828069 -1.5261791676 C 0.8142933399 -3.5351395051 -0.4424450143 C 0.2593600793 -3.6684246181 0.7810968946 C -0.1247041856 -3.3395329462 1.9070808439 18 # ORCA AIMD Position Step 1743, t=1743.00 fs, E_Pot=-685.23976843 Hartree, Unit is Angstrom C -0.7200649949 -2.5148958986 2.8363498018 C -1.0602435498 -1.4019760723 3.2308936475 C -1.2188534264 -0.0575282382 3.2892387914 C -1.3332878024 1.1296591631 3.0861729204 C -1.4060149425 2.1458420666 2.2240257154 C -1.3918284346 2.8128350943 1.1914624801 C -1.1109288315 3.3033889906 -0.0096413686 C -0.7208945106 3.3012724710 -1.1618864112 C -0.0489420850 2.8333566579 -2.2478785090 C 0.4729518402 2.0488012300 -3.0480264084 C 1.0778542094 0.9954356651 -3.5881890509 C 1.4373674501 -0.1575785625 -3.7001302451 C 1.5942366987 -1.4213751145 -3.2698711445 C 1.5587479769 -2.3667778678 -2.5273051298 C 1.2611961342 -3.1875262930 -1.5298042474 C 0.8109792223 -3.5301914612 -0.4466155432 C 0.2559904745 -3.6630900752 0.7760680137 C -0.1222794816 -3.3416941075 1.9069257777 18 # ORCA AIMD Position Step 1744, t=1744.00 fs, E_Pot=-685.23909104 Hartree, Unit is Angstrom C -0.7205186061 -2.5162266183 2.8328957866 C -1.0650536903 -1.4097912903 3.2273177407 C -1.2304099124 -0.0606204687 3.2902009486 C -1.3307877336 1.1229635663 3.0896995455 C -1.4043914330 2.1529861617 2.2263586540 C -1.3844194260 2.8086508154 1.1998654181 C -1.1010368063 3.2955618802 -0.0108397573 C -0.7190802879 3.3044775945 -1.1596462458 C -0.0434734313 2.8336667496 -2.2438205260 C 0.4770067085 2.0446835169 -3.0544331057 C 1.0794539244 1.0009543691 -3.5858085790 C 1.4393425927 -0.1481070214 -3.7004856229 C 1.5929800145 -1.4199199281 -3.2733264751 C 1.5543373153 -2.3659411741 -2.5268106696 C 1.2542852882 -3.1894683514 -1.5322581611 C 0.8077576813 -3.5255767203 -0.4509790664 C 0.2526355675 -3.6573299881 0.7722021637 C -0.1203583700 -3.3435958051 1.9062264885 18 # ORCA AIMD Position Step 1745, t=1745.00 fs, E_Pot=-685.23791599 Hartree, Unit is Angstrom C -0.7205303809 -2.5174444583 2.8288098747 C -1.0695312374 -1.4176322974 3.2237663210 C -1.2420300217 -0.0653815969 3.2917774582 C -1.3284826319 1.1168211541 3.0926845620 C -1.4028339353 2.1606690638 2.2284303122 C -1.3770122665 2.8045107311 1.2091695252 C -1.0913743630 3.2877368853 -0.0120660557 C -0.7164949078 3.3074311003 -1.1582948149 C -0.0377148802 2.8329403604 -2.2408876370 C 0.4798677822 2.0431496509 -3.0590435025 C 1.0812261923 1.0060998320 -3.5838987500 C 1.4415110634 -0.1393949566 -3.7007721146 C 1.5919383857 -1.4177140883 -3.2773723357 C 1.5500618026 -2.3653628575 -2.5267551030 C 1.2470653701 -3.1917974117 -1.5338308041 C 0.8044943788 -3.5214094799 -0.4552390761 C 0.2493063065 -3.6511710167 0.7695154848 C -0.1189241577 -3.3452653131 1.9049220944 18 # ORCA AIMD Position Step 1746, t=1746.00 fs, E_Pot=-685.23703270 Hartree, Unit is Angstrom C -0.7200688996 -2.5187405018 2.8240726880 C -1.0737859697 -1.4251922056 3.2203424810 C -1.2536757226 -0.0719826210 3.2939532873 C -1.3264276532 1.1116134349 3.0949381762 C -1.4013168648 2.1681083637 2.2311948028 C -1.3695217310 2.8009945724 1.2183657427 C -1.0821056798 3.2798495901 -0.0127726621 C -0.7130166661 3.3100866258 -1.1580970016 C -0.0315587508 2.8310187161 -2.2393096029 C 0.4812265068 2.0447457288 -3.0614608978 C 1.0832936028 1.0107521546 -3.5826052993 C 1.4439701856 -0.1318331945 -3.7009845416 C 1.5910833271 -1.4148925298 -3.2818151460 C 1.5459298312 -2.3647699942 -2.5273762830 C 1.2396883997 -3.1943570313 -1.5349071238 C 0.8010209696 -3.5178175857 -0.4590198346 C 0.2460528319 -3.6446618385 0.7679046772 C -0.1179808276 -3.3467115527 1.9030312583 18 # ORCA AIMD Position Step 1747, t=1747.00 fs, E_Pot=-685.23713684 Hartree, Unit is Angstrom C -0.7191150197 -2.5202754376 2.8186868846 C -1.0779141108 -1.4322382224 3.2171385549 C -1.2653287654 -0.0803071692 3.2966709279 C -1.3246581352 1.1074441775 3.0963592457 C -1.3998269510 2.1745751769 2.2355576724 C -1.3618656120 2.7986578136 1.2264745262 C -1.0733308082 3.2718487203 -0.0126005198 C -0.7085828497 3.3124059185 -1.1591593725 C -0.0250564661 2.8279719965 -2.2390741321 C 0.4810275653 2.0496138961 -3.0616129899 C 1.0857043162 1.0148984964 -3.5820032408 C 1.4467844254 -0.1256755373 -3.7011302851 C 1.5903931028 -1.4116809833 -3.2864245490 C 1.5419429448 -2.3639080258 -2.5288848094 C 1.2323200602 -3.1969634622 -1.5359121450 C 0.7971644909 -3.5149257036 -0.4619296996 C 0.2429621004 -3.6378786992 0.7671581370 C -0.1175566613 -3.3479223210 1.9006585793 18 # ORCA AIMD Position Step 1748, t=1748.00 fs, E_Pot=-685.23833177 Hartree, Unit is Angstrom C -0.7176743112 -2.5221488926 2.8126925687 C -1.0819839819 -1.4386319045 3.2142271577 C -1.2769746182 -0.0899583933 3.2998322224 C -1.3231965560 1.1041322497 3.0969444186 C -1.3983593044 2.1795283974 2.2421702649 C -1.3539875590 2.7979028352 1.2327640183 C -1.0650722553 3.2637188086 -0.0114516220 C -0.7032037701 3.3143534505 -1.1613943151 C -0.0184314120 2.8241143325 -2.2399054135 C 0.4794930164 2.0574488104 -3.0597826880 C 1.0884210445 1.0186367998 -3.5820883517 C 1.4499776589 -0.1210300666 -3.7012237698 C 1.5898540310 -1.4083476405 -3.2909685311 C 1.5380966093 -2.3625835365 -2.5314282324 C 1.2251168947 -3.1994282670 -1.5372415915 C 0.7927871249 -3.5128329967 -0.4636437037 C 0.2401487463 -3.6309287171 0.7669822883 C -0.1176997404 -3.3488685072 1.8979866605 18 # ORCA AIMD Position Step 1749, t=1749.00 fs, E_Pot=-685.23993629 Hartree, Unit is Angstrom C -0.7157879719 -2.5243757540 2.8061790171 C -1.0860287587 -1.4443402612 3.2116524449 C -1.2885931698 -0.1003323729 3.3033101431 C -1.3220597939 1.1012666682 3.0967807205 C -1.3969070877 2.1827282300 2.2512529186 C -1.3458730104 2.7988685370 1.2369407624 C -1.0572743708 3.2554896117 -0.0095003542 C -0.6969634463 3.3158963448 -1.1645215711 C -0.0120678765 2.8199940093 -2.2412684798 C 0.4771077922 2.0675178327 -3.0566013954 C 1.0913347335 1.0221439022 -3.5827858369 C 1.4535296241 -0.1178541685 -3.7012815858 C 1.5894607611 -1.4051526132 -3.2952488809 C 1.5343772921 -2.3606989382 -2.5350620797 C 1.2181988099 -3.2015828484 -1.5391886472 C 0.7878218565 -3.5115889792 -0.4639910271 C 0.2377369740 -3.6239441427 0.7670419384 C -0.1184649702 -3.3495161788 1.8952497505 18 # ORCA AIMD Position Step 1750, t=1750.00 fs, E_Pot=-685.24089126 Hartree, Unit is Angstrom C -0.7135375475 -2.5268783945 2.7992848315 C -1.0900491009 -1.4494307185 3.2094248903 C -1.3001606117 -0.1107424503 3.3069691952 C -1.3212643779 1.0983068386 3.0960215934 C -1.3954497898 2.1842785304 2.2625323571 C -1.3375519400 2.8013898815 1.2392295803 C -1.0498153479 3.2472293755 -0.0071371149 C -0.6900040475 3.3170084697 -1.1681135343 C -0.0064652255 2.8163405383 -2.2424208698 C 0.4745541136 2.0787675262 -3.0529811691 C 1.0943001912 1.0256185610 -3.5839753707 C 1.4573804519 -0.1159618382 -3.7013189341 C 1.5892154823 -1.4023002215 -3.2991320226 C 1.5307587536 -2.3582718791 -2.5397352169 C 1.2116224825 -3.2033006389 -1.5418922806 C 0.7822939969 -3.5111768358 -0.4630186388 C 0.2358382922 -3.6170669465 0.7670131659 C -0.1198985495 -3.3498420981 1.8926898615 18 # ORCA AIMD Position Step 1751, t=1751.00 fs, E_Pot=-685.24060596 Hartree, Unit is Angstrom C -0.7110429348 -2.5294965951 2.7921898802 C -1.0940223079 -1.4540451889 3.2075243612 C -1.3116529831 -0.1205479929 3.3106851568 C -1.3208303744 1.0946971590 3.0948523106 C -1.3939477044 2.1845676727 2.2753305151 C -1.3290900290 2.8050511827 1.2402959574 C -1.0425335621 3.2390295425 -0.0048644106 C -0.6825019568 3.3176770812 -1.1716676825 C -0.0021536648 2.8139495530 -2.2425347272 C 0.4725959077 2.0900153168 -3.0499701563 C 1.0971789516 1.0292186942 -3.5855234800 C 1.4614409656 -0.1150504806 -3.7013486597 C 1.5891265033 -1.3999055371 -3.3025667870 C 1.5271997850 -2.3554368910 -2.5452939397 C 1.2053705276 -3.2045073454 -1.5453229889 C 0.7763222373 -3.5115121637 -0.4610053159 C 0.2345298474 -3.6104307189 0.7666381177 C -0.1220205920 -3.3498503168 1.8905049935 18 # ORCA AIMD Position Step 1752, t=1752.00 fs, E_Pot=-685.23946104 Hartree, Unit is Angstrom C -0.7084498222 -2.5320128912 2.7851002671 C -1.0979166237 -1.4583524581 3.2059109346 C -1.3230446525 -0.1292637351 3.3143607024 C -1.3207838644 1.0899701406 3.0934517522 C -1.3923437709 2.1841420126 2.2887546797 C -1.3205702348 2.8093062883 1.2410405184 C -1.0352662045 3.2309850227 -0.0031669545 C -0.6746459602 3.3179097786 -1.1746778500 C 0.0004280571 2.8135056618 -2.2408958948 C 0.4719294103 2.1001897611 -3.0485407465 C 1.0998687191 1.0330224230 -3.5873094067 C 1.4656062639 -0.1147462723 -3.7013805233 C 1.5892071638 -1.3979778784 -3.3055867877 C 1.5236444275 -2.3524345634 -2.5514964782 C 1.1993639525 -3.2051731653 -1.5493137386 C 0.7701002189 -3.5124588777 -0.4584244203 C 0.2338423355 -3.6041466457 0.7657691574 C -0.1248173065 -3.3495806665 1.8888091645 18 # ORCA AIMD Position Step 1753, t=1753.00 fs, E_Pot=-685.23837094 Hartree, Unit is Angstrom C -0.7059195709 -2.5341803593 2.7782382427 C -1.1017037587 -1.4625036935 3.2045396894 C -1.3343050437 -0.1366125838 3.3179306743 C -1.3211570330 1.0838216486 3.0919622688 C -1.3905704558 2.1835663545 2.3018943706 C -1.3120754425 2.8135994142 1.2423791250 C -1.0278850658 3.2231782427 -0.0024003574 C -0.6666269385 3.3177435950 -1.1766854039 C 0.0010660169 2.8153925282 -2.2371352284 C 0.4730307066 2.1085631139 -3.0493545605 C 1.1023206437 1.0370095205 -3.5892415499 C 1.4697660075 -0.1146534213 -3.7014221782 C 1.5894736637 -1.3964268672 -3.3082961682 C 1.5200268625 -2.3495832141 -2.5580387149 C 1.1934866513 -3.2052992669 -1.5536136844 C 0.7638679310 -3.5138521661 -0.4558717198 C 0.2337559786 -3.5982984229 0.7643898599 C -0.1282319628 -3.3491153192 1.8876040839 18 # ORCA AIMD Position Step 1754, t=1754.00 fs, E_Pot=-685.23788358 Hartree, Unit is Angstrom C -0.7036171099 -2.5357519640 2.7718301384 C -1.1053679670 -1.4665960262 3.2033743071 C -1.3453920535 -0.1425395713 3.3213598305 C -1.3219864045 1.0761573106 3.0904677575 C -1.3885595049 2.1833151969 2.3139637411 C -1.3036727757 2.8174558430 1.2450687584 C -1.0203269755 3.2156696403 -0.0027067522 C -0.6586341943 3.3172494687 -1.1773100836 C -0.0001350204 2.8195601529 -2.2314015503 C 0.4760521191 2.1148975562 -3.0525919820 C 1.1045371778 1.0410731134 -3.5912613013 C 1.4738161488 -0.1144023289 -3.7014804480 C 1.5899427713 -1.3950892273 -3.3108424461 C 1.5162779620 -2.3472401674 -2.5645872798 C 1.1876166435 -3.2049009072 -1.5579491385 C 0.7578796710 -3.5155220253 -0.4539793575 C 0.2342051673 -3.5929437298 0.7626091221 C -0.1321641882 -3.3485753250 1.8867777318 18 # ORCA AIMD Position Step 1755, t=1755.00 fs, E_Pot=-685.23778998 Hartree, Unit is Angstrom C -0.7016983266 -2.5365098033 2.7660921809 C -1.1089114955 -1.4706551284 3.2023975516 C -1.3562518148 -0.1471951058 3.3246402125 C -1.3233079840 1.0671101297 3.0889846089 C -1.3862499050 2.1837055360 2.3243839649 C -1.2954047155 2.8205333456 1.2495972815 C -1.0126115569 3.2084911955 -0.0039627491 C -0.6508503850 3.3165336515 -1.1762719312 C -0.0027410017 2.8255179331 -2.2243927388 C 0.4808073332 2.1194522308 -3.0579203784 C 1.1065608382 1.0450489252 -3.5933400302 C 1.4776684230 -0.1136899945 -3.7015626663 C 1.5906274929 -1.3937713286 -3.3133805421 C 1.5123354316 -2.3457466153 -2.5708241616 C 1.1816504460 -3.2039960129 -1.5620769828 C 0.7523705688 -3.5173150871 -0.4533248310 C 0.2350916086 -3.5881178857 0.7606273202 C -0.1364755909 -3.3481098244 1.8861230561 18 # ORCA AIMD Position Step 1756, t=1756.00 fs, E_Pot=-685.23755845 Hartree, Unit is Angstrom C -0.7002941724 -2.5362897692 2.7612114616 C -1.1123603598 -1.4746362817 3.2016159989 C -1.3668246339 -0.1508916311 3.3277868567 C -1.3251546497 1.0570208942 3.0874623019 C -1.3835936188 2.1848675751 2.3328236043 C -1.2872804545 2.8226402799 1.2561459006 C -1.0048394344 3.2016423344 -0.0057781979 C -0.6434377787 3.3157307380 -1.1734106213 C -0.0060753745 2.8324661406 -2.2172115197 C 0.4868499228 2.1228553038 -3.0646205526 C 1.1084603417 1.0487536552 -3.5954742843 C 1.4812589009 -0.1123072601 -3.7016780348 C 1.5915338381 -1.3923050620 -3.3160312694 C 1.5081501717 -2.3453649564 -2.5764993730 C 1.1755189448 -3.2025986019 -1.5658239248 C 0.7475244247 -3.5191113639 -0.4543565830 C 0.2363037124 -3.5838374035 0.7586850383 C -0.1410073539 -3.3478790730 1.8853765623 18 # ORCA AIMD Position Step 1757, t=1757.00 fs, E_Pot=-685.23697529 Hartree, Unit is Angstrom C -0.6994967129 -2.5350046951 2.7573244722 C -1.1157641077 -1.4784409367 3.2010605096 C -1.3770582715 -0.1540433082 3.3308343221 C -1.3275520598 1.0463862540 3.0857984905 C -1.3805585939 2.1867505521 2.3391985544 C -1.2792754544 2.8237302862 1.2646105452 C -0.9971736590 3.1950911452 -0.0075456586 C -0.6365131269 3.3149850964 -1.1687039229 C -0.0093696376 2.8395007760 -2.2111121368 C 0.4936091775 2.1259034705 -3.0718027817 C 1.1103137824 1.0520230663 -3.5976787765 C 1.4845530932 -0.1101426435 -3.7018384942 C 1.5926574226 -1.3906034717 -3.3188456077 C 1.5036929037 -2.3462240511 -2.5814792746 C 1.1691910387 -3.2007170108 -1.5691078076 C 0.7434499735 -3.5208347776 -0.4573396673 C 0.2377381313 -3.5801040616 0.7570022614 C -0.1456034266 -3.3480312647 1.8842677191 18 # ORCA AIMD Position Step 1758, t=1758.00 fs, E_Pot=-685.23634336 Hartree, Unit is Angstrom C -0.6993469122 -2.5326629807 2.7544988563 C -1.1191950298 -1.4819292063 3.2007858837 C -1.3869132536 -0.1570962936 3.3338279185 C -1.3305169798 1.0357869427 3.0838589550 C -1.3771312991 2.1891451240 2.3436496012 C -1.2713381238 2.8238812753 1.2746604435 C -0.9898135865 3.1887851221 -0.0085258558 C -0.6301189676 3.3144216513 -1.1622928392 C -0.0119187995 2.8458051787 -2.2072412941 C 0.5005223438 2.1293710033 -3.0786095701 C 1.1121905663 1.0547482437 -3.5999766996 C 1.4875449586 -0.1071771275 -3.7020570471 C 1.5939826111 -1.3886932362 -3.3217877863 C 1.4989589724 -2.3482887216 -2.5857731049 C 1.1626736870 -3.1983554011 -1.5719414898 C 0.7401679672 -3.5224595056 -0.4623258023 C 0.2393225860 -3.5769118429 0.7557208932 C -0.1501364205 -3.3486783630 1.8825735025 18 # ORCA AIMD Position Step 1759, t=1759.00 fs, E_Pot=-685.23619960 Hartree, Unit is Angstrom C -0.6998294149 -2.5293756960 2.7527261306 C -1.1227355204 -1.4849555629 3.2008627664 C -1.3963677597 -0.1604380314 3.3368168322 C -1.3340570119 1.0257974728 3.0815126187 C -1.3733204819 2.1917215747 2.3465032357 C -1.2634025454 2.8232791159 1.2857908060 C -0.9829613953 3.1826634795 -0.0079582328 C -0.6242139066 3.3141233991 -1.1544745042 C -0.0131874699 2.8507697835 -2.2064577129 C 0.5071202084 2.1338836051 -3.0843468222 C 1.1141388778 1.0568912763 -3.6023899517 C 1.4902514682 -0.1034708592 -3.7023472576 C 1.5954800271 -1.3867265421 -3.3247295799 C 1.4939742072 -2.3513501138 -2.5895390494 C 1.1560093880 -3.1955181738 -1.5744240667 C 0.7376126967 -3.5240074145 -0.4691469310 C 0.2410235291 -3.5742537257 0.7548771118 C -0.1545201616 -3.3498762323 1.8801500939 18 # ORCA AIMD Position Step 1760, t=1760.00 fs, E_Pot=-685.23690143 Hartree, Unit is Angstrom C -0.7008707371 -2.5253605090 2.7519178770 C -1.1264721053 -1.4873759743 3.2013740440 C -1.4054099751 -0.1643287793 3.3398392921 C -1.3381699785 1.0169115751 3.0786548885 C -1.3691609471 2.1940598365 2.3482355595 C -1.2554016613 2.8221929750 1.2973806785 C -0.9767922743 3.1766756414 -0.0051774605 C -0.6186705832 3.3141064593 -1.1456890220 C -0.0128863329 2.8540657102 -2.2091986923 C 0.5130861943 2.1398286029 -3.0885661464 C 1.1161702786 1.0585066732 -3.6049280019 C 1.4927076094 -0.0991576614 -3.7027204846 C 1.5971076320 -1.3849481555 -3.3274769415 C 1.4887954682 -2.3550618010 -2.5930489605 C 1.1492750532 -3.1922099413 -1.5767306963 C 0.7356427942 -3.5255429954 -0.4774302926 C 0.2428519861 -3.5721298082 0.7543833076 C -0.1587210396 -3.3516112003 1.8769663016 18 # ORCA AIMD Position Step 1761, t=1761.00 fs, E_Pot=-685.23837592 Hartree, Unit is Angstrom C -0.7023457151 -2.5209277522 2.7519124616 C -1.1304853902 -1.4890669272 3.2024054865 C -1.4140339775 -0.1688460172 3.3429110384 C -1.3428437185 1.0094723910 3.0752303151 C -1.3647145410 2.1956917934 2.3494201057 C -1.2472784445 2.8209469004 1.3087585644 C -0.9714211469 3.1707978108 0.0002698945 C -0.6132996882 3.3143090876 -1.1364585208 C -0.0110026556 2.8556683888 -2.2154218206 C 0.5182899379 2.1473068532 -3.0911073625 C 1.1182512949 1.0597512651 -3.6075786707 C 1.4949618715 -0.0944394703 -3.7031819606 C 1.5988138544 -1.3836365228 -3.3298119962 C 1.4835046774 -2.3589988368 -2.5966369320 C 1.1425771611 -3.1884366278 -1.5790945197 C 0.7340605957 -3.5271639382 -0.4866390592 C 0.2448568991 -3.5705494599 0.7540400656 C -0.1627591735 -3.3537973731 1.8731114942 18 # ORCA AIMD Position Step 1762, t=1762.00 fs, E_Pot=-685.24014984 Hartree, Unit is Angstrom C -0.7040936685 -2.5164439273 2.7524946431 C -1.1348402134 -1.4899496563 3.2040320240 C -1.4222388875 -0.1738608569 3.3460200562 C -1.3480607112 1.0036255706 3.0712445932 C -1.3600622996 2.1961634494 2.3506557042 C -1.2389926312 2.8198733330 1.3192912786 C -0.9668726034 3.1650423767 0.0085284984 C -0.6078942504 3.3145969241 -1.1272848721 C -0.0077925188 2.8558503726 -2.2246115328 C 0.5228037703 2.1561175977 -3.0921190068 C 1.1203064064 1.0608747821 -3.6103054849 C 1.4970716050 -0.0895751438 -3.7037276567 C 1.6005439299 -1.3830306673 -3.3315426172 C 1.4781966781 -2.3627315438 -2.6006393294 C 1.1360373817 -3.1842081660 -1.5817783765 C 0.7326390419 -3.5289869251 -0.4961425851 C 0.2471125674 -3.5695290630 0.7535725133 C -0.1667009849 -3.3562873637 1.8687764856 18 # ORCA AIMD Position Step 1763, t=1763.00 fs, E_Pot=-685.24156663 Hartree, Unit is Angstrom C -0.7059467318 -2.5122773392 2.7534263420 C -1.1395740126 -1.4900178256 3.2063046086 C -1.4300330168 -0.1790565844 3.3491275289 C -1.3538013641 0.9993078161 3.0667690267 C -1.3552911238 2.1951025009 2.3524651878 C -1.2305274882 2.8192560606 1.3284936476 C -0.9630620794 3.1594648205 0.0193856434 C -0.6022762172 3.3147824546 -1.1185398590 C -0.0037415488 2.8551470735 -2.2358497054 C 0.5268995458 2.1657791636 -3.0920503918 C 1.1222326827 1.0621847413 -3.6130538372 C 1.4990978848 -0.0848569276 -3.7043424481 C 1.6022468572 -1.3832647362 -3.3325486667 C 1.4729630956 -2.3658986829 -2.6053368933 C 1.1297706374 -3.1795418749 -1.5850317429 C 0.7311568670 -3.5311282292 -0.5053142273 C 0.2496965243 -3.5690860251 0.7526865308 C -0.1706406666 -3.3588960632 1.8642105552 18 # ORCA AIMD Position Step 1764, t=1764.00 fs, E_Pot=-685.24213620 Hartree, Unit is Angstrom C -0.7077583881 -2.5087400585 2.7544825399 C -1.1446881796 -1.4893586679 3.2092378065 C -1.4374354664 -0.1839862164 3.3521759846 C -1.3600478447 0.9962793256 3.0619305832 C -1.3504776179 2.1922841144 2.3551996257 C -1.2218951759 2.8192709771 1.3361293066 C -0.9597999267 3.1541635201 0.0322871114 C -0.5963320620 3.3146506242 -1.1103969257 C 0.0005024937 2.8542866168 -2.2479398575 C 0.5310139394 2.1755975147 -3.0915976345 C 1.1239252494 1.0639890870 -3.6157620729 C 1.5010963442 -0.0805750626 -3.7050000323 C 1.6038834379 -1.3843230186 -3.3328116378 C 1.4678771822 -2.3682639943 -2.6109132099 C 1.1238615027 -3.1744714982 -1.5890394984 C 0.7294343797 -3.5336815198 -0.5136323960 C 0.2526680863 -3.5692321568 0.7511330858 C -0.1746768976 -3.3614295484 1.8596629414 18 # ORCA AIMD Position Step 1765, t=1765.00 fs, E_Pot=-685.24181287 Hartree, Unit is Angstrom C -0.7094263160 -2.5060431413 2.7554806752 C -1.1501436838 -1.4881577822 3.2128036659 C -1.4444748395 -0.1881563377 3.3551007155 C -1.3667863326 0.9941859925 3.0568972137 C -1.3456734428 2.1876729514 2.3589726988 C -1.2131417234 2.8199473204 1.3422691930 C -0.9568174617 3.1492717492 0.0464147561 C -0.5900215466 3.3139870143 -1.1028300514 C 0.0042239497 2.8540819215 -2.2595765141 C 0.5356726888 2.1847840658 -3.0915892999 C 1.1253059991 1.0665272732 -3.6183759523 C 1.5031067093 -0.0769755144 -3.7056637870 C 1.6054307010 -1.3860211717 -3.3324270774 C 1.4629849529 -2.3697480083 -2.6174306891 C 1.1183444227 -3.1690590432 -1.5938740856 C 0.7273623529 -3.5366978206 -0.5207630432 C 0.2560468385 -3.5699667371 0.7487644762 C -0.1788880671 -3.3637120909 1.8553270175 18 # ORCA AIMD Position Step 1766, t=1766.00 fs, E_Pot=-685.24107359 Hartree, Unit is Angstrom C -0.7109027249 -2.5042762182 2.7562974391 C -1.1558633881 -1.4866836492 3.2169316654 C -1.4511850989 -0.1911169784 3.3578434757 C -1.3740048616 0.9926317409 3.0518575260 C -1.3409003871 2.1814320861 2.3636484154 C -1.2043479508 2.8211589748 1.3472884626 C -0.9538031273 3.1449466739 0.0608004788 C -0.5833677655 3.3125976767 -1.0956707310 C 0.0067580644 2.8552859182 -2.2695463417 C 0.5413752947 2.1926209476 -3.0928113530 C 1.1263493921 1.0699082604 -3.6208617284 C 1.5051422609 -0.0742194447 -3.7062904526 C 1.6068859704 -1.3880167643 -3.3315969724 C 1.4583005577 -2.3704333552 -2.6248294516 C 1.1131956416 -3.1634047664 -1.5994663056 C 0.7249153785 -3.5401715503 -0.5266045355 C 0.2597986425 -3.5712719138 0.7455720706 C -0.1833128734 -3.3656054253 1.8513004782 18 # ORCA AIMD Position Step 1767, t=1767.00 fs, E_Pot=-685.24058776 Hartree, Unit is Angstrom C -0.7121966084 -2.5034117880 2.7568707978 C -1.1617434297 -1.4852466007 3.2215189307 C -1.4575985090 -0.1925517987 3.3603624030 C -1.3816901418 0.9912484113 3.0470016918 C -1.3361529978 2.1738901131 2.3688887621 C -1.1956182779 2.8226603911 1.3517758904 C -0.9504502336 3.1413475950 0.0744735869 C -0.5764334196 3.3103304961 -1.0886893656 C 0.0076267728 2.8584260559 -2.2769504930 C 0.5484583217 2.1986351957 -3.0958025124 C 1.1270934909 1.0740775539 -3.6232137092 C 1.5071854720 -0.0723596169 -3.7068330980 C 1.6082656476 -1.3898414611 -3.3306106830 C 1.4538067453 -2.3705488605 -2.6329336026 C 1.1083376134 -3.1576464426 -1.6056138795 C 0.7221517603 -3.5440372047 -0.5312802834 C 0.2638377863 -3.5731126549 0.7416907433 C -0.1879441657 -3.3670142659 1.8475732121 18 # ORCA AIMD Position Step 1768, t=1768.00 fs, E_Pot=-685.24068114 Hartree, Unit is Angstrom C -0.7133587942 -2.5033279113 2.7571908766 C -1.1676643442 -1.4841537763 3.2264397252 C -1.4637387581 -0.1923357753 3.3626391151 C -1.3898237651 0.9897447486 3.0425084975 C -1.3314070951 2.1654911168 2.3742345526 C -1.1870682966 2.8241426547 1.3564105343 C -0.9464950305 3.1386159294 0.0865791677 C -0.5692949405 3.3070840086 -1.0816764023 C 0.0066516751 2.8636705203 -2.2813700101 C 0.5569688411 2.2027478226 -3.1006792345 C 1.1276439751 1.0788071267 -3.6254586296 C 1.5091886336 -0.0713343462 -3.7072484501 C 1.6096007468 -1.3909617880 -3.3298045780 C 1.4494633349 -2.3704245459 -2.6414864020 C 1.1036575365 -3.1519529485 -1.6120103598 C 0.7191929459 -3.5481796553 -0.5350927664 C 0.2680230432 -3.5754353533 0.7373798205 C -0.1927251208 -3.3678879998 1.8440403832 18 # ORCA AIMD Position Step 1769, t=1769.00 fs, E_Pot=-685.24112415 Hartree, Unit is Angstrom C -0.7144692397 -2.5038408323 2.7572851461 C -1.1735079457 -1.4836637012 3.2315604985 C -1.4696163232 -0.1905697427 3.3646831424 C -1.3983791783 0.9879410097 3.0385316789 C -1.3266317081 2.1567276399 2.3791987269 C -1.1788044067 2.8253013433 1.3618103830 C -0.9417497495 3.1368535627 0.0964987278 C -0.5620211333 3.3028138433 -1.0745040454 C 0.0039964002 2.8707879864 -2.2829168495 C 0.5666210845 2.2053118818 -3.1070843563 C 1.1281591564 1.0837299874 -3.6276522942 C 1.5110830924 -0.0709852109 -3.7075025195 C 1.6109287923 -1.3908603215 -3.3295092818 C 1.4452178598 -2.3704261168 -2.6501971363 C 1.0990294025 -3.1465058650 -1.6183034785 C 0.7161965525 -3.5524532989 -0.5384450662 C 0.2721802860 -3.5781730033 0.7329772977 C -0.1975630409 -3.3682126058 1.8405339247 18 # ORCA AIMD Position Step 1770, t=1770.00 fs, E_Pot=-685.24142398 Hartree, Unit is Angstrom C -0.7156206939 -2.5047386557 2.7572024341 C -1.1791719448 -1.4839553845 3.2367538389 C -1.4752293018 -0.1875764542 3.3665333230 C -1.4073233836 0.9857820557 3.0351885982 C -1.3217991336 2.1480722586 2.3833509389 C -1.1709012693 2.8258988716 1.3684048819 C -0.9361202053 3.1361057047 0.1039326579 C -0.5546563949 3.2975298820 -1.0671575094 C 0.0001097348 2.8792277278 -2.2821394444 C 0.5768580019 2.2070235659 -3.1142841353 C 1.1288244826 1.0884038559 -3.6298699678 C 1.5127930792 -0.0710883052 -3.7075768092 C 1.6122819521 -1.3891312091 -3.3299886866 C 1.4410196217 -2.3708725642 -2.6588035105 C 1.0943359339 -3.1414758070 -1.6241578349 C 0.7133228010 -3.5567073896 -0.5417542766 C 0.2761261961 -3.5812517119 0.7288403592 C -0.2023474104 -3.3680007645 1.8368611634 18 # ORCA AIMD Position Step 1771, t=1771.00 fs, E_Pot=-685.24126450 Hartree, Unit is Angstrom C -0.7169055947 -2.5058103394 2.7569994226 C -1.1845793402 -1.4851169610 3.2419083646 C -1.4805676301 -0.1838597537 3.3682556020 C -1.4166212628 0.9833303607 3.0325542958 C -1.3168921462 2.1399198997 2.3863801519 C -1.1633863373 2.8258075977 1.3763541046 C -0.9296071842 3.1363536348 0.1089335193 C -0.5472114456 3.2912869059 -1.0597384463 C -0.0043950106 2.8882737445 -2.2798385366 C 0.5869844662 2.2087443729 -3.1213593066 C 1.1298211476 1.0923953992 -3.6321913240 C 1.5142494909 -0.0713887259 -3.7074735470 C 1.6136752376 -1.3855695127 -3.3313848469 C 1.4368338092 -2.3719577659 -2.6671316726 C 1.0894854151 -3.1370008257 -1.6293089887 C 0.7107045378 -3.5608105654 -0.5453737595 C 0.2796923776 -3.5845986362 0.7252847998 C -0.2069687745 -3.3672813765 1.8328417287 18 # ORCA AIMD Position Step 1772, t=1772.00 fs, E_Pot=-685.24067330 Hartree, Unit is Angstrom C -0.7184085747 -2.5068689249 2.7567300145 C -1.1896810513 -1.4871575951 3.2469347027 C -1.4856182920 -0.1800334246 3.3699365368 C -1.4262399102 0.9807407817 3.0306630300 C -1.3119089818 2.1325474211 2.3881274144 C -1.1562335254 2.8250297413 1.3855285221 C -0.9222958363 3.1375188118 0.1118782156 C -0.5396624057 3.2841748197 -1.0524467969 C -0.0088696000 2.8971952891 -2.2768794044 C 0.5963139706 2.2113135648 -3.1274038454 C 1.1312912273 1.0953642270 -3.6346820599 C 1.5154002160 -0.0716280274 -3.7072177581 C 1.6150972223 -1.3802321375 -3.3336853354 C 1.4326522482 -2.3736972418 -2.6751324472 C 1.0844216351 -3.1331716147 -1.6335981228 C 0.7084289613 -3.5646669877 -0.5495365447 C 0.2827484557 -3.5881498095 0.7225389901 C -0.2113358335 -3.3660868875 1.8283349931 18 # ORCA AIMD Position Step 1773, t=1773.00 fs, E_Pot=-685.23989648 Hartree, Unit is Angstrom C -0.7201988849 -2.5077667517 2.7564372033 C -1.1944526920 -1.4900271950 3.2517664692 C -1.4903687191 -0.1767338093 3.3716715394 C -1.4361498358 0.9782181365 3.0295181273 C -1.3068680863 2.1260932166 2.3885954272 C -1.1493694221 2.8236955765 1.3955427445 C -0.9143324175 3.1394785442 0.1133860082 C -0.5319600407 3.2763074973 -1.0455489498 C -0.0127299529 2.9053569127 -2.2740489595 C 0.6042821484 2.2153944767 -3.1316739525 C 1.1333113626 1.0971323112 -3.6373734753 C 1.5162149424 -0.0715606618 -3.7068581196 C 1.6165075128 -1.3734499982 -3.3367240443 C 1.4284983454 -2.3759189993 -2.6828842151 C 1.0791284315 -3.1300249169 -1.6369845481 C 0.7065282024 -3.5682253133 -0.5543273417 C 0.2852122334 -3.5918539727 0.7207153612 C -0.2153846848 -3.3644455152 1.8232597233 18 # ORCA AIMD Position Step 1774, t=1774.00 fs, E_Pot=-685.23922012 Hartree, Unit is Angstrom C -0.7223255387 -2.5084046080 2.7561480669 C -1.1988890873 -1.4936378511 3.2563571539 C -1.4948093105 -0.1745294644 3.3735490312 C -1.4463238048 0.9759612179 3.0291065048 C -1.3018110956 2.1205579158 2.3879400047 C -1.1426868485 2.8220428928 1.4058267271 C -0.9058951106 3.1420887920 0.1141985972 C -0.5240446772 3.2678126300 -1.0393335595 C -0.0155105692 2.9122754695 -2.2719775674 C 0.6105074043 2.2213869246 -3.1336666126 C 1.1358773607 1.0977226973 -3.6402509393 C 1.5166859033 -0.0709673821 -3.7064632945 C 1.6178423365 -1.3657864958 -3.3402114333 C 1.4244231673 -2.3782986202 -2.6905616142 C 1.0736291472 -3.1275451307 -1.6395420516 C 0.7049810588 -3.5714784417 -0.5596824078 C 0.2870518614 -3.5956745822 0.7198049366 C -0.2190831383 -3.3623758737 1.8176031338 18 # ORCA AIMD Position Step 1775, t=1775.00 fs, E_Pot=-685.23886556 Hartree, Unit is Angstrom C -0.7248087171 -2.5087492054 2.7558624694 C -1.2030036791 -1.4978717983 3.2606831947 C -1.4989346669 -0.1738495025 3.3756353574 C -1.4567343835 0.9741153520 3.0294147264 C -1.2968040395 2.1158149370 2.3864467116 C -1.1360587102 2.8203920528 1.4157010626 C -0.8971627937 3.1452026437 0.1150569582 C -0.5158636467 3.2588207986 -1.0340658928 C -0.0168894908 2.9176389735 -2.2710977416 C 0.6148163206 2.2293832130 -3.1331476082 C 1.1388976715 1.0973818416 -3.6432436206 C 1.5168245059 -0.0696649406 -3.7061146387 C 1.6190268949 -1.3579512161 -3.3437950717 C 1.4204910062 -2.3804345984 -2.6983751809 C 1.0679854605 -3.1256674312 -1.6414518322 C 0.7037205421 -3.5744578407 -0.5654014680 C 0.2882862300 -3.5995921645 0.7196753390 C -0.2224355430 -3.3598777132 1.8114315664 18 # ORCA AIMD Position Step 1776, t=1776.00 fs, E_Pot=-685.23894989 Hartree, Unit is Angstrom C -0.7276400182 -2.5088284480 2.7555526615 C -1.2068234921 -1.5025938727 3.2647398001 C -1.5027438282 -0.1749277631 3.3779603833 C -1.4673513403 0.9727197811 3.0304435528 C -1.2919319752 2.1116513155 2.3844808690 C -1.1293560681 2.8190980029 1.4244790262 C -0.8882847195 3.1486907073 0.1165762863 C -0.5073919331 3.2494570692 -1.0299332131 C -0.0167015705 2.9213115011 -2.2716215979 C 0.6172373138 2.2391897856 -3.1301505326 C 1.1422079478 1.0965455859 -3.6462341651 C 1.5166635936 -0.0675315035 -3.7058982351 C 1.6199867065 -1.3506902597 -3.3471185207 C 1.4167645468 -2.3819272337 -2.7065142680 C 1.0622892696 -3.1242865470 -1.6429770087 C 0.7026499286 -3.5772230740 -0.5711908929 C 0.2889755286 -3.6036017840 0.7200994294 C -0.2254793023 -3.3569335090 1.8048834346 18 # ORCA AIMD Position Step 1777, t=1777.00 fs, E_Pot=-685.23942377 Hartree, Unit is Angstrom C -0.7307806468 -2.5087325988 2.7551602339 C -1.2103884397 -1.5076532893 3.2685412884 C -1.5062411769 -0.1777845080 3.3805113179 C -1.4781390642 0.9716872853 3.0322157131 C -1.2872890076 2.1078197689 2.3824212117 C -1.1224650888 2.8184962154 1.4315598762 C -0.8793560738 3.1524506060 0.1191557756 C -0.4986481133 3.2398356104 -1.0270011329 C -0.0149519008 2.9233396928 -2.2735167125 C 0.6179939341 2.2503515570 -3.1249733414 C 1.1455912047 1.0957907997 -3.6490712921 C 1.5162548056 -0.0645276943 -3.7058924166 C 1.6206603545 -1.3446671183 -3.3498835021 C 1.4132876845 -2.3824609176 -2.7150896422 C 1.0566529660 -3.1232682684 -1.6444340924 C 0.7016595793 -3.5798476316 -0.5767113816 C 0.2892116981 -3.6077104532 0.7207828617 C -0.2282810652 -3.3535096996 1.7981592339 18 # ORCA AIMD Position Step 1778, t=1778.00 fs, E_Pot=-685.24002892 Hartree, Unit is Angstrom C -0.7341648978 -2.5086026145 2.7546015121 C -1.2137503522 -1.5128899425 3.2721195390 C -1.5094380780 -0.1822422311 3.3832358415 C -1.4890552439 0.9708147376 3.0347726633 C -1.2829637206 2.1040990351 2.3805836571 C -1.1153037285 2.8188398359 1.4365227220 C -0.8704016049 3.1564117219 0.1229271576 C -0.4897030319 3.2300577936 -1.0251866130 C -0.0118265963 2.9239581176 -2.2764905188 C 0.6174915744 2.2621954812 -3.1181670657 C 1.1488080902 1.0957599557 -3.6515887263 C 1.5156650253 -0.0607123005 -3.7061563153 C 1.6210080282 -1.3403539300 -3.3518989027 C 1.4100719939 -2.3818666536 -2.7240968971 C 1.0511947974 -3.1224675097 -1.6461514732 C 0.7006452966 -3.5824021448 -0.5816376163 C 0.2891043043 -3.6119323631 0.7214035349 C -0.2309269649 -3.3495647980 1.7914959413 18 # ORCA AIMD Position Step 1779, t=1779.00 fs, E_Pot=-685.24036075 Hartree, Unit is Angstrom C -0.7377102101 -2.5086099784 2.7537776709 C -1.2169688904 -1.5181469282 3.2755203354 C -1.5123552220 -0.1879730770 3.3860539519 C -1.5000509646 0.9698248555 3.0381616114 C -1.2790246199 2.1003458969 2.3791567969 C -1.1078342729 2.8202437462 1.4391992173 C -0.8613739039 3.1605335494 0.1277502193 C -0.4806744901 3.2202127577 -1.0242602041 C -0.0076921015 2.9235844889 -2.2799931595 C 0.6162967143 2.2738898106 -3.1105095674 C 1.1516314194 1.0970694827 -3.6536261913 C 1.5149674027 -0.0562376871 -3.7067195885 C 1.6210158766 -1.3379485529 -3.3531135805 C 1.4070892575 -2.3801597113 -2.7334019313 C 1.0460197816 -3.1217509042 -1.6484202889 C 0.6995279210 -3.5849362550 -0.5857189519 C 0.2887613358 -3.6162832708 0.7216582324 C -0.2335058979 -3.3450598685 1.7851292305 18 # ORCA AIMD Position Step 1780, t=1780.00 fs, E_Pot=-685.24011936 Hartree, Unit is Angstrom C -0.7413311594 -2.5089284258 2.7525900784 C -1.2201050833 -1.5232876794 3.2787958367 C -1.5150233985 -0.1945677463 3.3888759962 C -1.5110720024 0.9684251873 3.0424186747 C -1.2755101878 2.0965242774 2.3781659870 C -1.1000690908 2.8226544356 1.4397049234 C -0.8521638194 3.1648005266 0.1332596074 C -0.4717107193 3.2103802667 -1.0238800059 C -0.0030621828 2.9227797652 -2.2832702798 C 0.6150879601 2.2845270648 -3.1029388093 C 1.1538779681 1.1002208912 -3.6550482941 C 1.5142299450 -0.0513149923 -3.7075794439 C 1.6206982950 -1.3373391170 -3.3536264394 C 1.4042691350 -2.3775506703 -2.7427479875 C 1.0412024096 -3.1210190213 -1.6514471476 C 0.6982674030 -3.5874630819 -0.5888306835 C 0.2882697319 -3.6207723444 0.7213098317 C -0.2360917070 -3.3399714724 1.7792500056 18 # ORCA AIMD Position Step 1781, t=1781.00 fs, E_Pot=-685.23939864 Hartree, Unit is Angstrom C -0.7449540402 -2.5097045265 2.7509583094 C -1.2232133543 -1.5282117947 3.2819947480 C -1.5174826514 -0.2016054551 3.3916189897 C -1.5220593268 0.9663707086 3.0475500446 C -1.2724276394 2.0926982158 2.3774843601 C -1.0920677422 2.8258563156 1.4384148574 C -0.8426250125 3.1692141173 0.1389500511 C -0.4629691424 3.2006368945 -1.0236464166 C 0.0014837824 2.9221623726 -2.2854842716 C 0.6145717401 2.2932342451 -3.0964341042 C 1.1554334905 1.1055255317 -3.6557564405 C 1.5134993204 -0.0461547940 -3.7087020203 C 1.6200966509 -1.3381205474 -3.3536735207 C 1.4015039887 -2.3744267329 -2.7517807979 C 1.0367747763 -3.1202240208 -1.6553211144 C 0.6968709498 -3.5899502210 -0.5910012338 C 0.2876773825 -3.6253944870 0.7202220694 C -0.2387252468 -3.3343050049 1.7739669635 18 # ORCA AIMD Position Step 1782, t=1782.00 fs, E_Pot=-685.23872943 Hartree, Unit is Angstrom C -0.7485298566 -2.5110320327 2.7488364570 C -1.2263333961 -1.5328681566 3.2851517963 C -1.5197779092 -0.2087116290 3.3942195425 C -1.5329464916 0.9635169683 3.0535159493 C -1.2697624579 2.0889932989 2.3768813130 C -1.0839276435 2.8295116025 1.4358915354 C -0.8326046271 3.1737843014 0.1442784290 C -0.4545952827 3.1910622081 -1.0231636143 C 0.0054198792 2.9222857853 -2.2858887391 C 0.6153604733 2.2993066956 -3.0918487201 C 1.1562688333 1.1130522412 -3.6556983863 C 1.5127888432 -0.0409068556 -3.7100293179 C 1.6192738366 -1.3396618939 -3.3535914530 C 1.3986606616 -2.3713012967 -2.7600889882 C 1.0327251694 -3.1193767903 -1.6600029175 C 0.6953897943 -3.5923200041 -0.5924081128 C 0.2869854946 -3.6301234648 0.7183747057 C -0.2414025285 -3.3281045954 1.7692854711 18 # ORCA AIMD Position Step 1783, t=1783.00 fs, E_Pot=-685.23871052 Hartree, Unit is Angstrom C -0.7520414820 -2.5129348281 2.7462246824 C -1.2294827770 -1.5372593852 3.2882795851 C -1.5219544858 -0.2155921963 3.3966391622 C -1.5436535904 0.9598527217 3.0602191778 C -1.2674929310 2.0855447761 2.3760907107 C -1.0757707457 2.8332188281 1.4327860559 C -0.8219771288 3.1785196013 0.1487646123 C -0.4467075138 3.1817456873 -1.0220956308 C 0.0084115018 2.9235000902 -2.2840239739 C 0.6178325436 2.3023515802 -3.0897242346 C 1.1564454851 1.1226056053 -3.6548757537 C 1.5120735610 -0.0356213867 -3.7114873908 C 1.6183028520 -1.3412143864 -3.3537617013 C 1.3956002727 -2.3687341457 -2.7672568389 C 1.0290055398 -3.1185423512 -1.6653373712 C 0.6939091887 -3.5944589776 -0.5933441013 C 0.2861493905 -3.6349074575 0.7158562409 C -0.2440707984 -3.3214595240 1.7651072578 18 # ORCA AIMD Position Step 1784, t=1784.00 fs, E_Pot=-685.23945311 Hartree, Unit is Angstrom C -0.7555046534 -2.5153600171 2.7431754043 C -1.2326544102 -1.5414386872 3.2913637414 C -1.5240530534 -0.2220464614 3.3988638123 C -1.5540832953 0.9555077206 3.0675024102 C -1.2656039697 2.0824512668 2.3748749943 C -1.0677280737 2.8365743280 1.4297350362 C -0.8106754371 3.1834169543 0.1520807836 C -0.4393879415 3.1727900989 -1.0202081817 C 0.0104197720 2.9258474620 -2.2798689306 C 0.6220238619 2.3023975141 -3.0901471373 C 1.1561102808 1.1337369954 -3.6533507080 C 1.5112955829 -0.0302440488 -3.7129957970 C 1.6172494521 -1.3420484054 -3.3545381704 C 1.3922041636 -2.3672243187 -2.7729305989 C 1.0255457997 -3.1178258814 -1.6710831198 C 0.6925316409 -3.5962356216 -0.5941650129 C 0.2850911608 -3.6396689036 0.7128389104 C -0.2466349030 -3.3145054581 1.7612489414 18 # ORCA AIMD Position Step 1785, t=1785.00 fs, E_Pot=-685.24040503 Hartree, Unit is Angstrom C -0.7589638358 -2.5181894936 2.7397880718 C -1.2358189418 -1.5454947918 3.2943646611 C -1.5261076490 -0.2279699801 3.4009018099 C -1.5641231632 0.9507379665 3.0751538601 C -1.2640981397 2.0797374869 2.3730777648 C -1.0599200216 2.8392290187 1.4272700539 C -0.7987086975 3.1884568146 0.1541188707 C -0.4326698083 3.1643038054 -1.0174088355 C 0.0117152716 2.9290503067 -2.2738605909 C 0.6276081721 2.2999133273 -3.0927203547 C 1.1554802950 1.1457966745 -3.6512485457 C 1.5103785651 -0.0246510995 -3.7144742048 C 1.6161503924 -1.3415901294 -3.3561765703 C 1.3884011742 -2.3670915506 -2.7768911635 C 1.0222674187 -3.1173540993 -1.6769548964 C 0.6913555312 -3.5975224410 -0.5952209498 C 0.2837192559 -3.6443125716 0.7095312633 C -0.2489731015 -3.3074118166 1.7574758464 18 # ORCA AIMD Position Step 1786, t=1786.00 fs, E_Pot=-685.24073413 Hartree, Unit is Angstrom C -0.7624859468 -2.5212610598 2.7361944591 C -1.2389323519 -1.5495373483 3.2972247398 C -1.5281461867 -0.2333440910 3.4027794047 C -1.5736572188 0.9458837526 3.0829301013 C -1.2629986604 2.0773436773 2.3706464482 C -1.0524356542 2.8409287847 1.4257504662 C -0.7861610965 3.1936023508 0.1550248754 C -0.4265309579 3.1563864155 -1.0137572679 C 0.0127945340 2.9326010210 -2.2667763134 C 0.6339829848 2.2957171869 -3.0966723641 C 1.1548193330 1.1580183305 -3.6487529218 C 1.5092464602 -0.0186988941 -3.7158504820 C 1.6149936519 -1.3395336157 -3.3587772391 C 1.3841866748 -2.3683824666 -2.7791102213 C 1.0190962129 -3.1172541128 -1.6826725746 C 0.6904561303 -3.5982176090 -0.5967982696 C 0.2819486542 -3.6487400558 0.7061297959 C -0.2509587876 -3.3003587884 1.7535406467 18 # ORCA AIMD Position Step 1787, t=1787.00 fs, E_Pot=-685.23989611 Hartree, Unit is Angstrom C -0.7661456911 -2.5243959292 2.7325379025 C -1.2419523809 -1.5536797804 3.2998846707 C -1.5301874133 -0.2382062724 3.4045310423 C -1.5825824928 0.9413121669 3.0905847140 C -1.2623469184 2.0751299998 2.3676320744 C -1.0453218941 2.8415312413 1.4253465057 C -0.7731780118 3.1988071886 0.1551895985 C -0.4208866799 3.1491155217 -1.0094750294 C 0.0142413528 2.9359013554 -2.2595311396 C 0.6404117490 2.2908262972 -3.1010402189 C 1.1544140870 1.1696056646 -3.6460950491 C 1.5078382750 -0.0122726078 -3.7170673246 C 1.6137120395 -1.3358827496 -3.3622664461 C 1.3796285441 -2.3708383116 -2.7797745424 C 1.0159684337 -3.1176383748 -1.6879941690 C 0.6898703185 -3.5982640710 -0.5990745578 C 0.2797213040 -3.6528593419 0.7027728220 C -0.2524835703 -3.2935193970 1.7492175384 18 # ORCA AIMD Position Step 1788, t=1788.00 fs, E_Pot=-685.23798325 Hartree, Unit is Angstrom C -0.7700171108 -2.5274316838 2.7289492249 C -1.2448436722 -1.5580144959 3.3022889044 C -1.5322482047 -0.2426270743 3.4061934105 C -1.5908114955 0.9373607626 3.0978924579 C -1.2622002841 2.0728979542 2.3641742372 C -1.0385773008 2.8410042864 1.4260447620 C -0.7599399859 3.2040205436 0.1551875009 C -0.4156054079 3.1425383278 -1.0049068646 C 0.0165982463 2.9383978122 -2.2529797617 C 0.6461705039 2.2862765228 -3.1048665568 C 1.1545423421 1.1798369602 -3.6435294876 C 1.5061211666 -0.0053363585 -3.7180825500 C 1.6121881793 -1.3309117217 -3.3664232279 C 1.3748527365 -2.3739425543 -2.7792441177 C 1.0128400309 -3.1185901234 -1.6927544731 C 0.6895924217 -3.5976523038 -0.6020955859 C 0.2770132946 -3.6566002596 0.6995118290 C -0.2534714990 -3.2870323429 1.7443360241 18 # ORCA AIMD Position Step 1789, t=1789.00 fs, E_Pot=-685.23568866 Hartree, Unit is Angstrom C -0.7741592859 -2.5302449854 2.7255275888 C -1.2475865391 -1.5626052568 3.3043953596 C -1.5343445308 -0.2466651789 3.4077962872 C -1.5982772020 0.9342896883 3.1046692626 C -1.2626250403 2.0704170254 2.3604722050 C -1.0321614331 2.8394022216 1.4276995680 C -0.7466316991 3.2091937765 0.1556716499 C -0.4105288085 3.1366752339 -1.0004624611 C 0.0202831690 2.9396636635 -2.2477852204 C 0.6506538696 2.2829825859 -3.1073439422 C 1.1554422896 1.1881417919 -3.6413050193 C 1.5040951722 0.0020507314 -3.7188709274 C 1.6102737798 -1.3250827569 -3.3709290226 C 1.3700214793 -2.3770120804 -2.7779943872 C 1.0096886988 -3.1201591836 -1.6968723273 C 0.6895758347 -3.5964211406 -0.6057810705 C 0.2738383001 -3.6599155132 0.6963089932 C -0.2538885799 -3.2809933844 1.7387970923 18 # ORCA AIMD Position Step 1790, t=1790.00 fs, E_Pot=-685.23395116 Hartree, Unit is Angstrom C -0.7786069559 -2.5327660637 2.7223287395 C -1.2501810356 -1.5674722714 3.3061795090 C -1.5364944648 -0.2503387142 3.4093551775 C -1.6049269290 0.9322482328 3.1107808362 C -1.2636901548 2.0674521991 2.3567572939 C -1.0260090729 2.8368369532 1.4300906938 C -0.7334124388 3.2142827071 0.1572493721 C -0.4055023050 3.1315298141 -0.9965373156 C 0.0255480648 2.9394410256 -2.2443487752 C 0.6534446028 2.2816236679 -3.1079100290 C 1.1572815394 1.1941727690 -3.6396299094 C 1.5017936351 0.0097244860 -3.7194224564 C 1.6078123459 -1.3189470363 -3.3754257442 C 1.3653074988 -2.3793044319 -2.7765418741 C 1.0065166044 -3.1223587930 -1.7003538403 C 0.6897411802 -3.5946508847 -0.6099448625 C 0.2702435601 -3.6627814516 0.6930488075 C -0.2537441098 -3.2754522403 1.7325810974 18 # ORCA AIMD Position Step 1791, t=1791.00 fs, E_Pot=-685.23344277 Hartree, Unit is Angstrom C -0.7833604054 -2.5349839094 2.7193611559 C -1.2526451188 -1.5725808642 3.3076368729 C -1.5387140899 -0.2536096256 3.4108693129 C -1.6107184388 0.9312615574 3.1161401660 C -1.2654599182 2.0637944379 2.3532636379 C -1.0200498825 2.8334490367 1.4329767880 C -0.7203976803 3.2192427128 0.1603610439 C -0.4004076288 3.1271049418 -0.9934254792 C 0.0324597282 2.9376557600 -2.2427866294 C 0.6543565949 2.2825573055 -3.1063091026 C 1.1601266062 1.1978618523 -3.6386391548 C 1.4992833917 0.0174136813 -3.7197404880 C 1.6046620144 -1.3130616826 -3.3795643395 C 1.3608727923 -2.3801173282 -2.7753737405 C 1.0033529079 -3.1251616823 -1.7032884116 C 0.6899877091 -3.5924539117 -0.6143251672 C 0.2663052281 -3.6651927439 0.6895640592 C -0.2530897390 -3.2704189308 1.7257519081 18 # ORCA AIMD Position Step 1792, t=1792.00 fs, E_Pot=-685.23416711 Hartree, Unit is Angstrom C -0.7883778109 -2.5369431533 2.7165878131 C -1.2550132850 -1.5778335009 3.3087824599 C -1.5410166838 -0.2563832759 3.4123201229 C -1.6156125004 0.9312325292 3.1207022834 C -1.2679810478 2.0592919827 2.3502016898 C -1.0142285914 2.8293825566 1.4361416900 C -0.7076537054 3.2240196296 0.1651834977 C -0.3951894587 3.1234181516 -0.9912502480 C 0.0408817751 2.9344308000 -2.2429142108 C 0.6534666893 2.2857597341 -3.1026372110 C 1.1639201360 1.1994521376 -3.6383723807 C 1.4966638608 0.0247419229 -3.7198412895 C 1.6007181822 -1.3079225526 -3.3830432896 C 1.3568513164 -2.3788761294 -2.7748885315 C 1.0002563895 -3.1284939187 -1.7058400377 C 0.6902048097 -3.5899673294 -0.6186185276 C 0.2621226291 -3.6671576638 0.6856699705 C -0.2520150503 -3.2658738296 1.7184544296 18 # ORCA AIMD Position Step 1793, t=1793.00 fs, E_Pot=-685.23541418 Hartree, Unit is Angstrom C -0.7935781528 -2.5387374441 2.7139296317 C -1.2573347139 -1.5830677288 3.3096506163 C -1.5434099320 -0.2585377277 3.4136761467 C -1.6195784127 0.9319591313 3.1244627494 C -1.2712723224 2.0538705224 2.3477337138 C -1.0085127047 2.8247678421 1.4394194804 C -0.6951926675 3.2285466452 0.1715953009 C -0.3898635936 3.1205056851 -0.9899221544 C 0.0504620119 2.9301051343 -2.2442310243 C 0.6511402227 2.2907976831 -3.0973803152 C 1.1684794143 1.1994850894 -3.6387655217 C 1.4940618708 0.0312455864 -3.7197511219 C 1.5959263549 -1.3038955141 -3.3856455358 C 1.3533275133 -2.3752155151 -2.7753344360 C 0.9973125851 -3.1322303670 -1.7082452700 C 0.6902874370 -3.5873365380 -0.6225256879 C 0.2578079715 -3.6686983659 0.6811930425 C -0.2506419580 -3.2617717091 1.7109029297 18 # ORCA AIMD Position Step 1794, t=1794.00 fs, E_Pot=-685.23621360 Hartree, Unit is Angstrom C -0.7988564078 -2.5404929024 2.7112756383 C -1.2596705108 -1.5880800350 3.3102909218 C -1.5458967396 -0.2599561232 3.4149018936 C -1.6226053167 0.9331667150 3.1274574909 C -1.2753181962 2.0475465047 2.3459445782 C -1.0028925052 2.8196967507 1.4427204709 C -0.6829670276 3.2327501613 0.1792134104 C -0.3844965055 3.1184160568 -0.9891593479 C 0.0606535412 2.9252204070 -2.2459372525 C 0.6479983087 2.2968891201 -3.0913758539 C 1.1735337144 1.1987128096 -3.6396771192 C 1.4916156993 0.0364281827 -3.7195031263 C 1.5902857990 -1.3011612570 -3.3872708766 C 1.3503217716 -2.3690310367 -2.7767780769 C 0.9946200097 -3.1362081233 -1.7107832178 C 0.6901492443 -3.5846978752 -0.6258027657 C 0.2534664767 -3.6698452616 0.6759991859 C -0.2491093187 -3.2580494050 1.7033413449 18 # ORCA AIMD Position Step 1795, t=1795.00 fs, E_Pot=-685.23605214 Hartree, Unit is Angstrom C -0.8041041061 -2.5423441198 2.7084996639 C -1.2620875060 -1.5926523002 3.3107581813 C -1.5484753926 -0.2605648060 3.4159665639 C -1.6247071824 0.9345516369 3.1297566949 C -1.2800715451 2.0404211504 2.3448327542 C -0.9973748172 2.8142117477 1.4460289143 C -0.6708830687 3.2365566013 0.1874989304 C -0.3791779278 3.1172023634 -0.9885483490 C 0.0707767370 2.9204685836 -2.2470123628 C 0.6448373199 2.3030318992 -3.0857110580 C 1.1787855104 1.1979455270 -3.6409283212 C 1.4894526456 0.0398335978 -3.7191325142 C 1.5838453176 -1.2996736991 -3.3879566340 C 1.3477806597 -2.3605023089 -2.7790884935 C 0.9922750919 -3.1402463399 -1.7137423921 C 0.6897366241 -3.5821570151 -0.6283094143 C 0.2491781023 -3.6706316062 0.6700136299 C -0.2475559563 -3.2546355482 1.6960036761 18 # ORCA AIMD Position Step 1796, t=1796.00 fs, E_Pot=-685.23531112 Hartree, Unit is Angstrom C -0.8092279485 -2.5444044370 2.7054832366 C -1.2646471757 -1.5965799081 3.3110980412 C -1.5511392101 -0.2603592923 3.4168511680 C -1.6259213712 0.9358219624 3.1314518642 C -1.2854582128 2.0326669156 2.3443167454 C -0.9919776720 2.8083093600 1.4493829277 C -0.6588290789 3.2398959555 0.1958838840 C -0.3739959774 3.1169158363 -0.9876259567 C 0.0801291263 2.9165837814 -2.2463799523 C 0.6424898748 2.3081917702 -3.0815382141 C 1.1839738300 1.1978761903 -3.6423503425 C 1.4876642805 0.0411350758 -3.7186694065 C 1.5766994092 -1.2991476032 -3.3878811601 C 1.3455808153 -2.3500888782 -2.7819449383 C 0.9903588875 -3.1441682149 -1.7173754210 C 0.6890372682 -3.5797742292 -0.6300418797 C 0.2449851761 -3.6710846347 0.6632369740 C -0.2461041106 -3.2514653970 1.6890812334 18 # ORCA AIMD Position Step 1797, t=1797.00 fs, E_Pot=-685.23496331 Hartree, Unit is Angstrom C -0.8141624445 -2.5467371750 2.7021397378 C -1.2673933394 -1.5996965026 3.3113316782 C -1.5538748194 -0.2594186076 3.4175520275 C -1.6263034730 0.9367278164 3.1326433050 C -1.2913816033 2.0245112536 2.3442538554 C -0.9867254966 2.8019582485 1.4528413122 C -0.6467110694 3.2427021205 0.2038822754 C -0.3690220675 3.1176009243 -0.9859526767 C 0.0881406401 2.9141771442 -2.2431536141 C 0.6416411770 2.3115266260 -3.0798181203 C 1.1889237928 1.1989311955 -3.6438207080 C 1.4862865624 0.0402212926 -3.7181374687 C 1.5689860293 -1.2990788326 -3.3873522617 C 1.3435417386 -2.3385022332 -2.7848663367 C 0.9889276359 -3.1478199622 -1.7218563537 C 0.6880836518 -3.5775589625 -0.6311461339 C 0.2408888972 -3.6712185631 0.6557572703 C -0.2448488691 -3.2484947086 1.6827040244 18 # ORCA AIMD Position Step 1798, t=1798.00 fs, E_Pot=-685.23569292 Hartree, Unit is Angstrom C -0.8188749646 -2.5493333858 2.6984339682 C -1.2703396309 -1.6018923807 3.3114442036 C -1.5566600445 -0.2579102546 3.4180825698 C -1.6259239159 0.9370822365 3.1334304483 C -1.2977241824 2.0162213980 2.3444650144 C -0.9816470466 2.7951257488 1.4564444430 C -0.6344881084 3.2449093706 0.2111684048 C -0.3643046700 3.1192915844 -0.9831697455 C 0.0945310719 2.9135603408 -2.2369035591 C 0.6426495478 2.3125945615 -3.0810555511 C 1.1935698722 1.2011843910 -3.6452817436 C 1.4852919375 0.0372566491 -3.7175559386 C 1.5608828997 -1.2988103627 -3.3867740216 C 1.3414482516 -2.3266462031 -2.7872639851 C 0.9880065781 -3.1510826796 -1.7272495738 C 0.6869518440 -3.5754741540 -0.6319084008 C 0.2368546624 -3.6710310655 0.6477538290 C -0.2438546303 -3.2457089097 1.6769372692 18 # ORCA AIMD Position Step 1799, t=1799.00 fs, E_Pot=-685.23719569 Hartree, Unit is Angstrom C -0.8233665036 -2.5521045671 2.6943923287 C -1.2734633364 -1.6031299775 3.3113792940 C -1.5594631260 -0.2560840757 3.4184739182 C -1.6248656370 0.9367727760 3.1339034790 C -1.3043541914 2.0080815461 2.3447622421 C -0.9767653650 2.7878064416 1.4601840759 C -0.6221919644 3.2464575905 0.2176233177 C -0.3598664152 3.1220009680 -0.9790433684 C 0.0993958901 2.9146391431 -2.2278263262 C 0.6454487914 2.3114723091 -3.0851298283 C 1.1979514686 1.2043548349 -3.6467449016 C 1.4845936423 0.0326860479 -3.7169446963 C 1.5525929884 -1.2976489220 -3.3865834178 C 1.3390835938 -2.3155064567 -2.7885247035 C 0.9875891390 -3.1538773816 -1.7334985926 C 0.6857506844 -3.5734483077 -0.6327210109 C 0.2328231190 -3.6705056609 0.6394821877 C -0.2431568490 -3.2431232535 1.6717889786 18 # ORCA AIMD Position Step 1800, t=1800.00 fs, E_Pot=-685.23852240 Hartree, Unit is Angstrom C -0.8276711187 -2.5548920897 2.6900970142 C -1.2767085666 -1.6034492506 3.3110435799 C -1.5622465825 -0.2542536433 3.4187744694 C -1.6232220065 0.9357668272 3.1341383523 C -1.3111379694 2.0003587026 2.3449741215 C -0.9720870908 2.7800362566 1.4639883938 C -0.6099209586 3.2472957897 0.2233556818 C -0.3556989559 3.1257170415 -0.9734945044 C 0.1031745002 2.9169448584 -2.2167053086 C 0.6495849289 2.3087131598 -3.0913258125 C 1.2021900025 1.2078943641 -3.6482779640 C 1.4840660599 0.0271755832 -3.7163341694 C 1.5443104424 -1.2950258361 -3.3871624260 C 1.3362655308 -2.3059781371 -2.7881201618 C 0.9876382176 -3.1561706407 -1.7404439571 C 0.6846050373 -3.5713908978 -0.6340222342 C 0.2287228785 -3.6696174926 0.6312327511 C -0.2427683606 -3.2407729460 1.6672207403 18 # ORCA AIMD Position Step 1801, t=1801.00 fs, E_Pot=-685.23899822 Hartree, Unit is Angstrom C -0.8318510337 -2.5574914719 2.6856672626 C -1.2799954513 -1.6029588802 3.3103172558 C -1.5649747599 -0.2527651556 3.4190433108 C -1.6210885724 0.9341059653 3.1341953396 C -1.3179567711 1.9932729016 2.3449695972 C -0.9675998000 2.7718881461 1.4677256040 C -0.5978174203 3.2473828334 0.2286873148 C -0.3517527982 3.1304069381 -0.9666126621 C 0.1065060608 2.9197895445 -2.2046739764 C 0.6543741088 2.3051588018 -3.0985577199 C 1.2064530546 1.2111391554 -3.6499829446 C 1.4835705489 0.0215027909 -3.7157708789 C 1.5361784501 -1.2906684158 -3.3887422770 C 1.3328817672 -2.2986753732 -2.7857188363 C 0.9880936261 -3.1579715689 -1.7478608351 C 0.6836320645 -3.5692136596 -0.6362225792 C 0.2244843807 -3.6683401957 0.6232760698 C -0.2426880997 -3.2386985218 1.6631640395 18 # ORCA AIMD Position Step 1802, t=1802.00 fs, E_Pot=-685.23863511 Hartree, Unit is Angstrom C -0.8359826788 -2.5596840002 2.6812357681 C -1.2832342799 -1.6018164344 3.3090694062 C -1.5676177098 -0.2519579219 3.4193464757 C -1.6185577097 0.9318838915 3.1341154777 C -1.3247173838 1.9869759593 2.3446691462 C -0.9632673617 2.7634679941 1.4712236595 C -0.5860446834 3.2466912101 0.2340934025 C -0.3479387909 3.1360173138 -0.9586485916 C 0.1100509285 2.9224571597 -2.1929132700 C 0.6590971598 2.3017071334 -3.1056563381 C 1.2109013944 1.2134753581 -3.6519666366 C 1.4829871252 0.0164339383 -3.7153211188 C 1.5282642875 -1.2847155140 -3.3913317038 C 1.3289136759 -2.2937966154 -2.7812683073 C 0.9888828072 -3.1593256326 -1.7554994353 C 0.6829163049 -3.5668490060 -0.6396346489 C 0.2200575796 -3.6666494169 0.6158130533 C -0.2429137359 -3.2369344264 1.6595435821 18 # ORCA AIMD Position Step 1803, t=1803.00 fs, E_Pot=-685.23789785 Hartree, Unit is Angstrom C -0.8401399975 -2.5612705002 2.6769241769 C -1.2863364515 -1.6002026163 3.3071750986 C -1.5701547855 -0.2521275473 3.4197473831 C -1.6157120710 0.9292214204 3.1339237151 C -1.3313552217 1.9815483655 2.3440496959 C -0.9590385064 2.7549045557 1.4742925068 C -0.5747655872 3.2452059646 0.2401176817 C -0.3441329309 3.1424805256 -0.9499839447 C 0.1143538299 2.9243451514 -2.1824117056 C 0.6631523485 2.2991156137 -3.1116041478 C 1.2156481711 1.2144769486 -3.6543105898 C 1.4822285852 0.0126279342 -3.7150665454 C 1.5205566232 -1.2777216078 -3.3947094794 C 1.3244352687 -2.2911035446 -2.7750087856 C 0.9899306611 -3.1603062395 -1.7631201272 C 0.6824963324 -3.5642639459 -0.6444179351 C 0.2154232731 -3.6645276656 0.6089416210 C -0.2434495140 -3.2354989920 1.6562987931 18 # ORCA AIMD Position Step 1804, t=1804.00 fs, E_Pot=-685.23734877 Hartree, Unit is Angstrom C -0.8443845848 -2.5620877155 2.6728340697 C -1.2892202622 -1.5983129560 3.3045273317 C -1.5725765921 -0.2534726933 3.4202981084 C -1.6126250582 0.9262245703 3.1336372594 C -1.3378286180 1.9770112384 2.3431349896 C -0.9548624155 2.7463275475 1.4767698746 C -0.5641167035 3.2429290593 0.2472477531 C -0.3401921194 3.1497189271 -0.9410682096 C 0.1197870420 2.9250272246 -2.1738525117 C 0.6661229804 2.2979067086 -3.1156475202 C 1.2207303947 1.2139814718 -3.6570513555 C 1.4812507818 0.0105694786 -3.7150969198 C 1.5129867162 -1.2705567519 -3.3984719233 C 1.3195987142 -2.2899886362 -2.7674413252 C 0.9911622385 -3.1610183803 -1.7705002976 C 0.6823578433 -3.5614670607 -0.6505636685 C 0.2105957058 -3.6619613516 0.6026641637 C -0.2443058239 -3.2343978384 1.6533824084 18 # ORCA AIMD Position Step 1805, t=1805.00 fs, E_Pot=-685.23736545 Hartree, Unit is Angstrom C -0.8487490360 -2.5620358240 2.6690272048 C -1.2918194632 -1.5963328936 3.3010522853 C -1.5748851652 -0.2560762294 3.4210342365 C -1.6093599307 0.9229658293 3.1332704555 C -1.3441136924 1.9733355581 2.3419879528 C -0.9506972640 2.7378604806 1.4785381585 C -0.5541942123 3.2398765622 0.2558185947 C -0.3359698614 3.1576483098 -0.9323460947 C 0.1265289717 2.9242743422 -2.1675721212 C 0.6678106238 2.2983142613 -3.1173502023 C 1.2260865767 1.2121385017 -3.6601642368 C 1.4800557235 0.0105132945 -3.7154986484 C 1.5054612237 -1.2642181790 -3.4021292455 C 1.3146010329 -2.2896337192 -2.7592290755 C 0.9925072177 -3.1615891598 -1.7774488209 C 0.6824350025 -3.5585091250 -0.6578902044 C 0.2056230361 -3.6589440280 0.5968932954 C -0.2455017983 -3.2336199736 1.6507688635 18 # ORCA AIMD Position Step 1806, t=1806.00 fs, E_Pot=-685.23802329 Hartree, Unit is Angstrom C -0.8532319231 -2.5610888123 2.6655208119 C -1.2940877233 -1.5944306901 3.2967186246 C -1.5770930458 -0.2598797704 3.4219709048 C -1.6059724052 0.9194643066 3.1328409379 C -1.3501950412 1.9704582716 2.3406962243 C -0.9465257843 2.7296026427 1.4795556854 C -0.5450358714 3.2360843193 0.2659108887 C -0.3313371567 3.1661795740 -0.9241714234 C 0.1345729742 2.9220510813 -2.1635680992 C 0.6682270651 2.3002927163 -3.1165950160 C 1.2315614454 1.2093904706 -3.6635642011 C 1.4786880770 0.0124459481 -3.7163413854 C 1.4978913459 -1.2596351549 -3.4052045314 C 1.3096559871 -2.2891622548 -2.7511034560 C 0.9939015615 -3.1621665246 -1.7838044617 C 0.6826169803 -3.5554773243 -0.6660732267 C 0.2005772341 -3.6554728679 0.5914909117 C -0.2470572921 -3.2331457979 1.6484400123 18 # ORCA AIMD Position Step 1807, t=1807.00 fs, E_Pot=-685.23905405 Hartree, Unit is Angstrom C -0.8577942845 -2.5593024535 2.6622847645 C -1.2960032607 -1.5927469449 3.2915432247 C -1.5792221936 -0.2646847330 3.4231029672 C -1.6025122900 0.9156836124 3.1323709767 C -1.3560611768 1.9682933790 2.3393617082 C -0.9423633813 2.7216150550 1.4798749405 C -0.5366094135 3.2316155263 0.2773001732 C -0.3261966762 3.1752172208 -0.9167447332 C 0.1437421936 2.9185055951 -2.1615273843 C 0.6675715403 2.3035565174 -3.1135641238 C 1.2369277847 1.2064104465 -3.6671209185 C 1.4772282777 0.0160641325 -3.7176643828 C 1.4902151037 -1.2574923114 -3.4073200975 C 1.3049627838 -2.2877831845 -2.7437619836 C 0.9952908966 -3.1629057946 -1.7894450426 C 0.6827642387 -3.5524857996 -0.6746913438 C 0.1955385421 -3.6515472576 0.5863088255 C -0.2489867068 -3.2329530036 1.6463700213 18 # ORCA AIMD Position Step 1808, t=1808.00 fs, E_Pot=-685.23994005 Hartree, Unit is Angstrom C -0.8623626012 -2.5568155912 2.6592402637 C -1.2975717105 -1.5913824735 3.2855926152 C -1.5813023756 -0.2701802834 3.4244096723 C -1.5990236608 0.9115468464 3.1318846711 C -1.3617035137 1.9667383111 2.3380912272 C -0.9382593051 2.7139119613 1.4796442247 C -0.5288112139 3.2265663180 0.2894676776 C -0.3204888033 3.1846597292 -0.9100863084 C 0.1537142439 2.9139567105 -2.1608578400 C 0.6661966841 2.3076303815 -3.1087105686 C 1.2419232112 1.2039997182 -3.6706810310 C 1.4757787610 0.0208027177 -3.7194709458 C 1.4824076393 -1.2581076358 -3.4082629866 C 1.3006777378 -2.2849122242 -2.7377673822 C 0.9966376340 -3.1639457238 -1.7943074930 C 0.6827265574 -3.5496613170 -0.6832794914 C 0.1905779561 -3.6471670742 0.5812238178 C -0.2512931278 -3.2330217741 1.6445137374 18 # ORCA AIMD Position Step 1809, t=1809.00 fs, E_Pot=-685.24016448 Hartree, Unit is Angstrom C -0.8668345143 -2.5538425805 2.6562628273 C -1.2988280858 -1.5903864308 3.2789791083 C -1.5833688278 -0.2759926110 3.4258623477 C -1.5955447662 0.9069626826 3.1314014374 C -1.3671179598 1.9656766469 2.3369930539 C -0.9342905349 2.7064626455 1.4790896404 C -0.5214787111 3.2210662206 0.3016803663 C -0.3141861904 3.1943990853 -0.9040613841 C 0.1640549049 2.9088673769 -2.1607431238 C 0.6645662038 2.3119146056 -3.1027076531 C 1.2462918596 1.2029581046 -3.6740931484 C 1.4744441146 0.0259243574 -3.7217302791 C 1.4744864323 -1.2613774048 -3.4080205356 C 1.2968910323 -2.2802680820 -2.7334605933 C 0.9979289801 -3.1653788151 -1.7984089384 C 0.6823583064 -3.5471294302 -0.6913811755 C 0.1857446499 -3.6423318823 0.5761598844 C -0.2539655905 -3.2333377739 1.6428013483 18 # ORCA AIMD Position Step 1810, t=1810.00 fs, E_Pot=-685.23950014 Hartree, Unit is Angstrom C -0.8710864418 -2.5506577038 2.6531895568 C -1.2998357850 -1.5897499587 3.2718507878 C -1.5854574924 -0.2817444034 3.4274335449 C -1.5921079350 0.9018596875 3.1309283296 C -1.3723070788 1.9649787815 2.3361786294 C -0.9305503424 2.6992029741 1.4784806056 C -0.5144142526 3.2152705025 0.3131121021 C -0.3072816351 3.2043230011 -0.8984419489 C 0.1742666316 2.9037974962 -2.1602264415 C 0.6631991543 2.3157602923 -3.0963672638 C 1.2498250274 1.2039415712 -3.6772291573 C 1.4733074338 0.0306661727 -3.7243859805 C 1.4665127506 -1.2667840269 -3.4067933667 C 1.2936124826 -2.2739339951 -2.7309024727 C 0.9991812758 -3.1672288800 -1.8018543200 C 0.6815303070 -3.5450022874 -0.6985912926 C 0.1810619921 -3.6370406826 0.5710945391 C -0.2569835384 -3.2338927713 1.6411414875 18 # ORCA AIMD Position Step 1811, t=1811.00 fs, E_Pot=-685.23816416 Hartree, Unit is Angstrom C -0.8749840898 -2.5475728454 2.6498335557 C -1.3006805316 -1.5894098837 3.2643793458 C -1.5876018847 -0.2871081201 3.4291047077 C -1.5887406700 0.8962159388 3.1304523833 C -1.3772817398 1.9645008586 2.3357652452 C -0.9271309789 2.6920573384 1.4780842677 C -0.5074153495 3.2093450940 0.3229759425 C -0.2997743991 3.2143177401 -0.8929807457 C 0.1838561853 2.8993282419 -2.1583366847 C 0.6625950818 2.3185622300 -3.0905157382 C 1.2523935430 1.2073273238 -3.6800016763 C 1.4724087981 0.0344078109 -3.7273667911 C 1.4585914248 -1.2734510253 -3.4049876743 C 1.2907680669 -2.2663722100 -2.7298565561 C 1.0004356123 -3.1694464508 -1.8048193856 C 0.6801407938 -3.5433682961 -0.7045889594 C 0.1765287847 -3.6312941455 0.5660512804 C -0.2603204154 -3.2346828583 1.6394308382 18 # ORCA AIMD Position Step 1812, t=1812.00 fs, E_Pot=-685.23673595 Hartree, Unit is Angstrom C -0.8783957728 -2.5449063059 2.6460038415 C -1.3014605649 -1.5892636635 3.2567437103 C -1.5898296866 -0.2918467004 3.4308708467 C -1.5854666423 0.8900813187 3.1299377296 C -1.3820609480 1.9640866926 2.3358770127 C -0.9241070406 2.6849632965 1.4781175610 C -0.5003073681 3.2034457901 0.3306436272 C -0.2916601628 3.2242719439 -0.8874765867 C 0.1924240969 2.8959596309 -2.1542578866 C 0.6631412846 2.3198721485 -3.0858296174 C 1.2539697618 1.2131189029 -3.6823745226 C 1.4717291512 0.0368109289 -3.7305964935 C 1.4508637262 -1.2802438906 -3.4031809650 C 1.2882166613 -2.2583742040 -2.7298243473 C 1.0017444167 -3.1719277223 -1.8075073243 C 0.6781210962 -3.5422831895 -0.7091649951 C 0.1721266216 -3.6250991881 0.5610857596 C -0.2639493825 -3.2357055684 1.6375667297 18 # ORCA AIMD Position Step 1813, t=1813.00 fs, E_Pot=-685.23585253 Hartree, Unit is Angstrom C -0.8812084349 -2.5429472343 2.6415326790 C -1.3022725350 -1.5891948876 3.2491133037 C -1.5921612380 -0.2958362420 3.4327420820 C -1.5823084062 0.8835864161 3.1293281420 C -1.3866675341 1.9635749417 2.3366400800 C -0.9215193401 2.6778960974 1.4787056055 C -0.4929739944 3.1976979685 0.3357353437 C -0.2829277685 3.2340810025 -0.8818208500 C 0.1997433795 2.8940067319 -2.1475043407 C 0.6650287413 2.3195043548 -3.0826690164 C 1.2546305422 1.2209231479 -3.6843689414 C 1.4711910528 0.0378828019 -3.7340008109 C 1.4434913291 -1.2859210182 -3.4020477978 C 1.2857796851 -2.2509324763 -2.7301413181 C 1.0031523625 -3.1745477475 -1.8100906113 C 0.6754452562 -3.5417636722 -0.7122405761 C 0.1678286243 -3.6184763059 0.5562678120 C -0.2678453037 -3.2369569603 1.6354606923 18 # ORCA AIMD Position Step 1814, t=1814.00 fs, E_Pot=-685.23587671 Hartree, Unit is Angstrom C -0.8833431559 -2.5419168292 2.6363053734 C -1.3031960982 -1.5891053197 3.2416305875 C -1.5946071862 -0.2990711017 3.4347425286 C -1.5792915779 0.8769402813 3.1285538447 C -1.3911205258 1.9628131000 2.3381708022 C -0.9193666852 2.6708834336 1.4798573284 C -0.4853809379 3.1921797934 0.3381746370 C -0.2735613671 3.2436497771 -0.8760248076 C 0.2058064802 2.8935340813 -2.1380397649 C 0.6682027567 2.3175959614 -3.0809720629 C 1.2545436430 1.2300109265 -3.6860619025 C 1.4706719521 0.0379479278 -3.7375120073 C 1.4366314651 -1.2893369457 -3.4022401029 C 1.2832847194 -2.2450380398 -2.7301286192 C 1.0046779315 -3.1771988269 -1.8126563606 C 0.6721345727 -3.5417851296 -0.7138745498 C 0.1636108624 -3.6114671494 0.5516647085 C -0.2719869034 -3.2384285118 1.6330512366 18 # ORCA AIMD Position Step 1815, t=1815.00 fs, E_Pot=-685.23673163 Hartree, Unit is Angstrom C -0.8847711647 -2.5419352013 2.6302866827 C -1.3042803261 -1.5889449475 3.2343965058 C -1.5971678950 -0.3016529103 3.4369057022 C -1.5764454918 0.8704140641 3.1275414990 C -1.3954268627 1.9616745183 2.3405573899 C -0.9176060494 2.6640060953 1.4814655257 C -0.4775874733 3.1869140764 0.3382047525 C -0.2635439934 3.2528967676 -0.8702273131 C 0.2108156460 2.8943536540 -2.1262880765 C 0.6723751775 2.3145940954 -3.0802596309 C 1.2539389100 1.2394470194 -3.6875765934 C 1.4700285907 0.0375478739 -3.7410724209 C 1.4304040536 -1.2896804663 -3.4042314284 C 1.2806118062 -2.2414305041 -2.7292773058 C 1.0063009454 -3.1798202848 -1.8151743504 C 0.6682577409 -3.5422848024 -0.7142549453 C 0.1594628167 -3.6041411926 0.5473247620 C -0.2763575643 -3.2401050278 1.6303127471 18 # ORCA AIMD Position Step 1816, t=1816.00 fs, E_Pot=-685.23788766 Hartree, Unit is Angstrom C -0.8855247298 -2.5429990950 2.6235345753 C -1.3055343637 -1.5887324412 3.2274577863 C -1.5998353584 -0.3037672690 3.4392691027 C -1.5738023604 0.8643057335 3.1262262158 C -1.3995746312 1.9600797454 2.3438385162 C -0.9161623431 2.6573799731 1.4833338510 C -0.4697385317 3.1818682724 0.3363614631 C -0.2528614129 3.2617610655 -0.8646780550 C 0.2151258615 2.8960914344 -2.1130227863 C 0.6770976583 2.3111576335 -3.0797587507 C 1.2530695032 1.2482614223 -3.6890632011 C 1.4691239872 0.0373063991 -3.7446401991 C 1.4248592871 -1.2866762019 -3.4081758611 C 1.2777270944 -2.2403799084 -2.7274090472 C 1.0079634945 -3.1824122314 -1.8174996943 C 0.6639224567 -3.5431716379 -0.7136688469 C 0.1553878828 -3.5965948537 0.5432602319 C -0.2809421334 -3.2419639406 1.6272604856 18 # ORCA AIMD Position Step 1817, t=1817.00 fs, E_Pot=-685.23866047 Hartree, Unit is Angstrom C -0.8856974415 -2.5449839024 2.6161960753 C -1.3069285138 -1.5885557362 3.2208022406 C -1.6025953338 -0.3056457164 3.4418675938 C -1.5713955628 0.8588924469 3.1245645998 C -1.4035273490 1.9580137092 2.3479855379 C -0.9149462418 2.6511247112 1.4852243658 C -0.4620396640 3.1769626462 0.3333933097 C -0.2415009470 3.2702121659 -0.8596920132 C 0.2191622699 2.8982877951 -2.0991897955 C 0.6818724419 2.3080108375 -3.0785899301 C 1.2521658986 1.2556208679 -3.6906722293 C 1.4678496009 0.0378018326 -3.7481919566 C 1.4199652926 -1.2806508473 -3.4138543619 C 1.2746887002 -2.2416055133 -2.7247356185 C 1.0095800708 -3.1850291629 -1.8194106780 C 0.6592589705 -3.5443417423 -0.7124572538 C 0.1514081034 -3.5889434360 0.5394389483 C -0.2857349182 -3.2439789009 1.6239463084 18 # ORCA AIMD Position Step 1818, t=1818.00 fs, E_Pot=-685.23864397 Hartree, Unit is Angstrom C -0.8854327623 -2.5476688894 2.6084868176 C -1.3084039935 -1.5885530760 3.2143677469 C -1.6054304438 -0.3075210773 3.4447250945 C -1.5692580133 0.8543790295 3.1225462472 C -1.4072208783 1.9555377516 2.3528929350 C -0.9138758764 2.6453324981 1.4869107037 C -0.4547207119 3.1720871814 0.3301381919 C -0.2294547534 3.2782532351 -0.8555782386 C 0.2233412490 2.9004966590 -2.0857306871 C 0.6862616119 2.3057921696 -3.0759531609 C 1.2513936365 1.2609654882 -3.6925214712 C 1.4661380299 0.0394697527 -3.7517243544 C 1.4156218552 -1.2724208130 -3.4207419304 C 1.2716238759 -2.2443764332 -2.7217879599 C 1.0110563378 -3.1877554771 -1.8206661649 C 0.6543995350 -3.5456955051 -0.7109610875 C 0.1475583460 -3.5813110544 0.5357846596 C -0.2907373258 -3.2461237812 1.6204480259 18 # ORCA AIMD Position Step 1819, t=1819.00 fs, E_Pot=-685.23794967 Hartree, Unit is Angstrom C -0.8849073369 -2.5507753702 2.6006650371 C -1.3098863338 -1.5888852893 3.2080613723 C -1.6083223710 -0.3095801733 3.4478468598 C -1.5674216131 0.8508563764 3.1202031291 C -1.4105634727 1.9527916616 2.3583788898 C -0.9128972829 2.6400442299 1.4882274946 C -0.4479963980 3.1671270244 0.3273746367 C -0.2167307892 3.2859150210 -0.8525526791 C 0.2280161830 2.9023561814 -2.0734536596 C 0.6899622251 2.3049444039 -3.0712627816 C 1.2508260931 1.2640794932 -3.6946693415 C 1.4639651178 0.0425467024 -3.7552496968 C 1.4116934896 -1.2630689328 -3.4281528318 C 1.2686896004 -2.2477240972 -2.7192612262 C 1.0123078904 -3.1906749821 -1.8210629880 C 0.6494631952 -3.5471501576 -0.7094799154 C 0.1438784405 -3.5738209219 0.5321950765 C -0.2959526883 -3.2483801735 1.6168484745 18 # ORCA AIMD Position Step 1820, t=1820.00 fs, E_Pot=-685.23705601 Hartree, Unit is Angstrom C -0.8843084859 -2.5540108605 2.5930009840 C -1.3113024274 -1.5896980770 3.2017847959 C -1.6112504798 -0.3119381491 3.4512127594 C -1.5659189912 0.8482789194 3.1176162704 C -1.4134401231 1.9499862053 2.3641946522 C -0.9119915838 2.6352476012 1.4890883909 C -0.4420368936 3.1619830334 0.3256978774 C -0.2033668044 3.2932420988 -0.8506600663 C 0.2334466371 2.9036251125 -2.0629612279 C 0.6928468913 2.3056498852 -3.0642245069 C 1.2504286024 1.2651155146 -3.6970921332 C 1.4613475859 0.0470518507 -3.7587924220 C 1.4080418143 -1.2537198116 -3.4353880391 C 1.2660323334 -2.2506767600 -2.7178415072 C 1.0132787059 -3.1938291341 -1.8204875694 C 0.6445476345 -3.5486456802 -0.7082524358 C 0.1404047986 -3.5665888442 0.5285658204 C -0.3013808306 -3.2507414727 1.6132203078 18 # ORCA AIMD Position Step 1821, t=1821.00 fs, E_Pot=-685.23637218 Hartree, Unit is Angstrom C -0.8838187392 -2.5571011799 2.5857557216 C -1.3125932133 -1.5910977724 3.1954577517 C -1.6141909559 -0.3146206450 3.4547725496 C -1.5647839796 0.8464624979 3.1149166370 C -1.4157202291 1.9473867903 2.3700440666 C -0.9111799412 2.6308803730 1.4894982459 C -0.4369411167 3.1565957463 0.3254227782 C -0.1894468632 3.3002772597 -0.8497222074 C 0.2397871102 2.9041924866 -2.0546244340 C 0.6949595839 2.3078367662 -3.0548479174 C 1.2500709684 1.2645457040 -3.6996851631 C 1.4583366254 0.0527908736 -3.7623843575 C 1.4045484505 -1.2453654108 -3.4418410852 C 1.2637639237 -2.2524293013 -2.7180800567 C 1.0139473143 -3.1971926796 -1.8189451173 C 0.6397344092 -3.5501461891 -0.7074596635 C 0.1371576152 -3.5597175965 0.5248290550 C -0.3070073286 -3.2532198161 1.6096009892 18 # ORCA AIMD Position Step 1822, t=1822.00 fs, E_Pot=-685.23600578 Hartree, Unit is Angstrom C -0.8835968256 -2.5598236509 2.5791601902 C -1.3137250009 -1.5931271385 3.1890365517 C -1.6171161431 -0.3175683558 3.4584481889 C -1.5640528980 0.8451107950 3.1122728857 C -1.4172710497 1.9452808489 2.3756125532 C -0.9105141236 2.6268485727 1.4895378249 C -0.4327263909 3.1509588101 0.3265523961 C -0.1751072856 3.3070437076 -0.8493375186 C 0.2470758056 2.9040882204 -2.0485559655 C 0.6965002598 2.3111995631 -3.0434444482 C 1.2495514171 1.2630881918 -3.7022762044 C 1.4550092942 0.0593731743 -3.7660574752 C 1.4011281459 -1.2387566424 -3.4470594388 C 1.2619474213 -2.2524434587 -2.7203192927 C 1.0143331352 -3.2006572927 -1.8165722072 C 0.6350890262 -3.5516358834 -0.7072296316 C 0.1341334568 -3.5532946489 0.5209755569 C -0.3127984371 -3.2558453404 1.6059844982 18 # ORCA AIMD Position Step 1823, t=1823.00 fs, E_Pot=-685.23574510 Hartree, Unit is Angstrom C -0.8837664251 -2.5620248524 2.5733973617 C -1.3146965400 -1.5957539358 3.1825263474 C -1.6199931440 -0.3206597613 3.4621385925 C -1.5637619131 0.8438621676 3.1098721485 C -1.4179747317 1.9439385690 2.3806052306 C -0.9100654650 2.6230440115 1.4893441074 C -0.4293286312 3.1451225148 0.3288105326 C -0.1605278995 3.3135367887 -0.8489402058 C 0.2552299293 2.9034876014 -2.0445923321 C 0.6977936470 2.3152503947 -3.0305987630 C 1.2486348528 1.2615920501 -3.7046536120 C 1.4514574598 0.0662534775 -3.7698395660 C 1.3977326046 -1.2343474397 -3.4507696175 C 1.2605934920 -2.2504856813 -2.7246651908 C 1.0144948839 -3.2040301526 -1.8136293695 C 0.6306659914 -3.5531154483 -0.7076540980 C 0.1313004254 -3.5473906328 0.5170685450 C -0.3187016582 -3.2586641344 1.6023211202 18 # ORCA AIMD Position Step 1824, t=1824.00 fs, E_Pot=-685.23530363 Hartree, Unit is Angstrom C -0.8844078871 -2.5636384355 2.5685866728 C -1.3155385144 -1.5988738033 3.1759801339 C -1.6227906093 -0.3237332240 3.4657333489 C -1.5639422285 0.8423425630 3.1078962901 C -1.4177458191 1.9435746460 2.3847868892 C -0.9099067002 2.6193640879 1.4890781604 C -0.4266158207 3.1391870338 0.3317155107 C -0.1459102241 3.3197203584 -0.8478861472 C 0.2640472163 2.9027131900 -2.0422862978 C 0.6992508281 2.3193811119 -3.0171161030 C 1.2470989692 1.2608834531 -3.7066091156 C 1.4477712975 0.0728273610 -3.7737479419 C 1.3943505298 -1.2322720475 -3.4528880066 C 1.2596630205 -2.2466314187 -2.7309897215 C 1.0145212156 -3.2070568033 -1.8104730939 C 0.6265109862 -3.5545940935 -0.7087981495 C 0.1285980931 -3.5420595293 0.5132374097 C -0.3246501177 -3.2617284213 1.5985245372 18 # ORCA AIMD Position Step 1825, t=1825.00 fs, E_Pot=-685.23455998 Hartree, Unit is Angstrom C -0.8855480145 -2.5646918948 2.5647669253 C -1.3163211127 -1.6023041495 3.1695051736 C -1.6254743584 -0.3266422893 3.4691201090 C -1.5646176065 0.8402423286 3.1064921767 C -1.4165455121 1.9443009646 2.3880225338 C -0.9100931412 2.6157381168 1.4888821267 C -0.4244171430 3.1332775321 0.3347129074 C -0.1314435565 3.3255324617 -0.8455834765 C 0.2732280563 2.9022112592 -2.0409432143 C 0.7013294539 2.3229248697 -3.0039449228 C 1.2447623585 1.2616519486 -3.7079567109 C 1.4440247294 0.0785192031 -3.7777932557 C 1.3910047323 -1.2323396785 -3.4535207863 C 1.2590718709 -2.2412538041 -2.7389474839 C 1.0145229921 -3.2094368992 -1.8075232972 C 0.6226564148 -3.5560913524 -0.7106986993 C 0.1259573613 -3.5373431123 0.5096292934 C -0.3305857452 -3.2650852225 1.5945152687 18 # ORCA AIMD Position Step 1826, t=1826.00 fs, E_Pot=-685.23366122 Hartree, Unit is Angstrom C -0.8871613435 -2.5653062079 2.5618933753 C -1.3171423974 -1.6058089251 3.1632470311 C -1.6280168779 -0.3292748473 3.4722010292 C -1.5657978635 0.8373646085 3.1057472967 C -1.4143910614 1.9461020861 2.3903051106 C -0.9106469812 2.6121422679 1.4888441265 C -0.4225548611 3.1275248635 0.3372865198 C -0.1172828178 3.3308967347 -0.8415700320 C 0.2824292751 2.9024907013 -2.0397342747 C 0.7044669932 2.3252543541 -2.9920438477 C 1.2415208531 1.2643039286 -3.7085698636 C 1.4402579438 0.0829084070 -3.7819702966 C 1.3877493119 -1.2340495070 -3.4529631501 C 1.2587022472 -2.2349884003 -2.7480088801 C 1.0146156537 -3.2108669951 -1.8052128414 C 0.6191205209 -3.5576290826 -0.7133641954 C 0.1233116768 -3.5332758292 0.5063772057 C -0.3364700352 -3.2687606424 1.5902429193 18 # ORCA AIMD Position Step 1827, t=1827.00 fs, E_Pot=-685.23293804 Hartree, Unit is Angstrom C -0.8891756298 -2.5656835294 2.5598448734 C -1.3181211063 -1.6091139618 3.1573817176 C -1.6303954102 -0.3315808215 3.4749013857 C -1.5674791842 0.8336675421 3.1056785977 C -1.4113597044 1.9488195214 2.3917620878 C -0.9115412559 2.6086136656 1.4889670443 C -0.4208791848 3.1220434699 0.3390607602 C -0.1035306887 3.3357338682 -0.8355824913 C 0.2913301084 2.9040358179 -2.0378563651 C 0.7090095434 2.3258824290 -2.9822224439 C 1.2373629822 1.2688845770 -3.7083956549 C 1.4364682495 0.0858131888 -3.7862572711 C 1.3846648856 -1.2366374248 -3.4516762400 C 1.2584139259 -2.2286841719 -2.7575021476 C 1.0149055628 -3.2110678525 -1.8039439750 C 0.6159077119 -3.5592266090 -0.7167753180 C 0.1206188797 -3.5298929056 0.5035502818 C -0.3422990973 -3.2727491037 1.5857210489 18 # ORCA AIMD Position Step 1828, t=1828.00 fs, E_Pot=-685.23272472 Hartree, Unit is Angstrom C -0.8914841375 -2.5660776648 2.5584447493 C -1.3193845766 -1.6119374970 3.1520990583 C -1.6325918869 -0.3335829802 3.4771718163 C -1.5696416483 0.8292768060 3.1062287039 C -1.4075854789 1.9521600875 2.3926502202 C -0.9126980836 2.6052538267 1.4891540556 C -0.4192931549 3.1169163853 0.3398652711 C -0.0902345600 3.3399744690 -0.8275841288 C 0.2997106044 2.9071963645 -2.0347208595 C 0.7151337852 2.3245749205 -2.9749688611 C 1.2323761953 1.2750577191 -3.7074679413 C 1.4326104069 0.0873236845 -3.7906134865 C 1.3818487165 -1.2391711125 -3.4502328469 C 1.2580612779 -2.2233126852 -2.7666840728 C 1.0154744050 -3.2098134722 -1.8040393594 C 0.6130130727 -3.5608933191 -0.7208951879 C 0.1178758658 -3.5272371529 0.5011251939 C -0.3481071002 -3.2770081996 1.5810435490 18 # ORCA AIMD Position Step 1829, t=1829.00 fs, E_Pot=-685.23312757 Hartree, Unit is Angstrom C -0.8939671676 -2.5667521807 2.5574936200 C -1.3210487494 -1.6140297305 3.1475785915 C -1.6345945230 -0.3353723442 3.4789908744 C -1.5722487438 0.8244700217 3.1072771358 C -1.4032485532 1.9557281616 2.3933233959 C -0.9139938474 2.6022182825 1.4892183319 C -0.4177699482 3.1121856781 0.3397664618 C -0.0773871243 3.3435704842 -0.8177722095 C 0.3075127533 2.9120936008 -2.0301112563 C 0.7227856296 2.3214417183 -2.9703110841 C 1.2267393718 1.2821554337 -3.7059129231 C 1.4286082200 0.0877696151 -3.7949816376 C 1.3793984708 -1.2407024396 -3.4492259571 C 1.2575136017 -2.2198206507 -2.7748412229 C 1.0163658058 -3.2069590373 -1.8057022156 C 0.6104295915 -3.5626203241 -0.7256800809 C 0.1151236108 -3.5253599537 0.4989778781 C -0.3539585469 -3.2814617664 1.5763793066 18 # ORCA AIMD Position Step 1830, t=1830.00 fs, E_Pot=-685.23398908 Hartree, Unit is Angstrom C -0.8965176198 -2.5679298215 2.5568076856 C -1.3231966755 -1.6152201076 3.1439600267 C -1.6363996958 -0.3370889462 3.4803644841 C -1.5752487671 0.8196350661 3.1086600255 C -1.3985543952 1.9590798211 2.3941791760 C -0.9152804328 2.5996875556 1.4889219630 C -0.4163567175 3.1078492421 0.3390619888 C -0.0649266000 3.3465055883 -0.8065638908 C 0.3148555060 2.9185863632 -2.0242241284 C 0.7316731973 2.3169567255 -2.9677910727 C 1.2207002324 1.2892929470 -3.7039436954 C 1.4243746664 0.0876316253 -3.7992946121 C 1.3773901827 -1.2404653964 -3.4491423247 C 1.2566794802 -2.2189350064 -2.7814284387 C 1.0175748773 -3.2024624839 -1.8089839106 C 0.6081544355 -3.5643754276 -0.7310934864 C 0.1124403900 -3.5243157123 0.4969008964 C -0.3599335135 -3.2860118917 1.5719433589 18 # ORCA AIMD Position Step 1831, t=1831.00 fs, E_Pot=-685.23502394 Hartree, Unit is Angstrom C -0.8990654999 -2.5697461528 2.5562530572 C -1.3258606201 -1.6154594174 3.1413159712 C -1.6380136515 -0.3388891245 3.4813204581 C -1.5785780163 0.8152090886 3.1101952054 C -1.3937022367 1.9617912515 2.3955927420 C -0.9164192987 2.5978237732 1.4880392187 C -0.4151648625 3.1038644773 0.3382337131 C -0.0527379188 3.3487993220 -0.7945557585 C 0.3219958733 2.9263189441 -2.0175778543 C 0.7413254558 2.3118835635 -2.9665717848 C 1.2145393364 1.2955233222 -3.7018374528 C 1.4198313848 0.0874241849 -3.8034873499 C 1.3758557303 -1.2380623396 -3.4502421679 C 1.2555304121 -2.2209750273 -2.7862004293 C 1.0190439624 -3.1963968200 -1.8137687557 C 0.6061934567 -3.5661036398 -0.7371166747 C 0.1099237743 -3.5241525454 0.4946423231 C -0.3661086066 -3.2905565886 1.5679500031 18 # ORCA AIMD Position Step 1832, t=1832.00 fs, E_Pot=-685.23595597 Hartree, Unit is Angstrom C -0.9015935461 -2.5722228574 2.5557691655 C -1.3290127113 -1.6148409128 3.1396350856 C -1.6394518946 -0.3409029837 3.4819024786 C -1.5821699168 0.8116066981 3.1117127139 C -1.3888502798 1.9635249612 2.3978424381 C -0.9173160032 2.5967249371 1.4864300285 C -0.4143469443 3.1001622711 0.3378597893 C -0.0406618122 3.3505020532 -0.7824513149 C 0.3292546459 2.9348241414 -2.0108388043 C 0.7511955080 2.3071253786 -2.9656362821 C 1.2085264199 1.2999980153 -3.6998960547 C 1.4149244520 0.0875846584 -3.8075076444 C 1.3747707417 -1.2335660358 -3.4524967698 C 1.2541125774 -2.2257440774 -2.7892837128 C 1.0206677294 -3.1889510255 -1.8197859458 C 0.6045584083 -3.5677316493 -0.7437447765 C 0.1076678067 -3.5249013739 0.4919551776 C -0.3725363022 -3.2950093085 1.5645603530 18 # ORCA AIMD Position Step 1833, t=1833.00 fs, E_Pot=-685.23664849 Hartree, Unit is Angstrom C -0.9041378677 -2.5752691807 2.5553709444 C -1.3325690309 -1.6135918789 3.1388256768 C -1.6407368404 -0.3431956035 3.4821570844 C -1.5859617748 0.8091568337 3.1130797241 C -1.3840922516 1.9640798236 2.4010559124 C -0.9179498024 2.5963850640 1.4841040165 C -0.4140586985 3.0966727576 0.3384928487 C -0.0285184290 3.3516804292 -0.7709580460 C 0.3369401928 2.9436359926 -2.0046425114 C 0.7607726168 2.3035457872 -2.9640093737 C 1.2028755164 1.3021119267 -3.6983918723 C 1.4096330733 0.0883875902 -3.8113228447 C 1.3740602223 -1.2274855176 -3.4556141712 C 1.2525422021 -2.2325578705 -2.7911549087 C 1.0223055566 -3.1804171932 -1.8266402534 C 0.6032595936 -3.5691785006 -0.7509719329 C 0.1057413383 -3.5265679792 0.4886455800 C -0.3792276455 -3.2993129484 1.5618393041 18 # ORCA AIMD Position Step 1834, t=1834.00 fs, E_Pot=-685.23712978 Hartree, Unit is Angstrom C -0.9067750348 -2.5787075773 2.5551298062 C -1.3364048878 -1.6120395471 3.1387364599 C -1.6418978597 -0.3457382838 3.4821203253 C -1.5898955993 0.8080557207 3.1142135293 C -1.3794469089 1.9634104358 2.4051959072 C -0.9183925691 2.5966807326 1.4812537342 C -0.4144092785 3.0933549427 0.3405244462 C -0.0161470637 3.3523968472 -0.7606718584 C 0.3452943967 2.9523719416 -1.9994624878 C 0.7696717801 2.3018096770 -2.9609421345 C 1.1977072582 1.3016114949 -3.6975076971 C 1.4039735331 0.0898962804 -3.8149221558 C 1.3736182126 -1.2206150502 -3.4591367782 C 1.2509831275 -2.2403923930 -2.7925393961 C 1.0237987571 -3.1711666712 -1.8338572354 C 0.6022983707 -3.5703682528 -0.7587696860 C 0.1041703905 -3.5291283103 0.4846093055 C -0.3861410382 -3.3034461435 1.5597323386 18 # ORCA AIMD Position Step 1835, t=1835.00 fs, E_Pot=-685.23746973 Hartree, Unit is Angstrom C -0.9096003487 -2.5823198823 2.5551445343 C -1.3403769311 -1.6105568336 3.1391849760 C -1.6429660546 -0.3483989512 3.4818109112 C -1.5939238280 0.8083423207 3.1150922258 C -1.3748679354 1.9616157229 2.4100711146 C -0.9187970527 2.5973835841 1.4782463077 C -0.4154193058 3.0902244488 0.3440794491 C -0.0034467487 3.3526893403 -0.7519760662 C 0.3544622495 2.9607803122 -1.9955512140 C 0.7776829479 2.3022744696 -2.9560200324 C 1.1930290118 1.2986470809 -3.6972900800 C 1.3979964507 0.0919525922 -3.8183165907 C 1.3733317879 -1.2138415662 -3.4625653837 C 1.2496209995 -2.2480839666 -2.7942710144 C 1.0249890585 -3.1616190646 -1.8409336206 C 0.6016573905 -3.5712399756 -0.7670660149 C 0.1029323572 -3.5325275286 0.4798461628 C -0.3931825543 -3.3074199653 1.5580670682 18 # ORCA AIMD Position Step 1836, t=1836.00 fs, E_Pot=-685.23768776 Hartree, Unit is Angstrom C -0.9127044646 -2.5858942311 2.5555073023 C -1.3443455794 -1.6095064612 3.1399888801 C -1.6439721749 -0.3509561196 3.4812275613 C -1.5980092475 0.8098987808 3.1157521725 C -1.3702676872 1.9589072110 2.4153826912 C -0.9193736234 2.5981931086 1.4755774019 C -0.4169930204 3.0873687269 0.3489646303 C 0.0095925248 3.3525594206 -0.7449834698 C 0.3644889542 2.9687510044 -1.9929278404 C 0.7847783544 2.3049549621 -2.9492008199 C 1.1887396331 1.2937585341 -3.6976335692 C 1.3917812828 0.0942015749 -3.8215354579 C 1.3731000349 -1.2079786628 -3.4654609792 C 1.2486358948 -2.2545211564 -2.7971553493 C 1.0257368757 -3.1521972444 -1.8473968833 C 0.6012967603 -3.5717563283 -0.7757352878 C 0.1019568295 -3.5366843299 0.4744586816 C -0.4002153562 -3.3112706638 1.5565761132 18 # ORCA AIMD Position Step 1837, t=1837.00 fs, E_Pot=-685.23781086 Hartree, Unit is Angstrom C -0.9161543877 -2.5892633958 2.5562762600 C -1.3481936566 -1.6091918784 3.1409909360 C -1.6449436183 -0.3531316779 3.4803503085 C -1.6021261298 0.8124711683 3.1162821770 C -1.3655448716 1.9555656212 2.4207833147 C -0.9203527093 2.5987870852 1.4737945666 C -0.4189195533 3.0849403935 0.3546953125 C 0.0228801672 3.3519726544 -0.7395346848 C 0.3753264629 2.9763113160 -1.9914000379 C 0.7910896100 2.3095516559 -2.9407851645 C 1.1846578837 1.2877805880 -3.6983028677 C 1.3854259782 0.0961525297 -3.8246221209 C 1.3728463641 -1.2036521284 -3.4675117708 C 1.2481787042 -2.2588010994 -2.8018536871 C 1.0259374971 -3.1432766585 -1.8528638801 C 0.6011552515 -3.5719067617 -0.7846028000 C 0.1011325048 -3.5414971616 0.4686374354 C -0.4070758566 -3.3150480526 1.5549336441 18 # ORCA AIMD Position Step 1838, t=1838.00 fs, E_Pot=-685.23799522 Hartree, Unit is Angstrom C -0.9199818673 -2.5923287196 2.5574584875 C -1.3518386319 -1.6098241905 3.1420753038 C -1.6459022970 -0.3546343462 3.4791457625 C -1.6062605207 0.8157053620 3.1168121883 C -1.3606100246 1.9518964786 2.4259356982 C -0.9219430296 2.5988746054 1.4734073912 C -0.4209039486 3.0831311137 0.3605936645 C 0.0362384084 3.3508716057 -0.7352536184 C 0.3868497257 2.9836084463 -1.9906055974 C 0.7968626618 2.3155304441 -2.9313407120 C 1.1805681255 1.2816838474 -3.6989853200 C 1.3790329998 0.0972739283 -3.8276279442 C 1.3725243937 -1.2012399757 -3.4685634235 C 1.2483503265 -2.2603414113 -2.8087923852 C 1.0255352810 -3.1351325661 -1.8570983249 C 0.6011559799 -3.5717066472 -0.7934590708 C 0.1003187069 -3.5468529382 0.4626377861 C -0.4135927269 -3.3188041971 1.5527980247 18 # ORCA AIMD Position Step 1839, t=1839.00 fs, E_Pot=-685.23851443 Hartree, Unit is Angstrom C -0.9241785597 -2.5950709261 2.5590025400 C -1.3552370262 -1.6115066713 3.1431745656 C -1.6468637021 -0.3552025259 3.4775749842 C -1.6104091806 0.8191896034 3.1174994473 C -1.3554044946 1.9481933572 2.4305588794 C -0.9242928065 2.5982445662 1.4748002093 C -0.4226194594 3.0821326767 0.3659264633 C 0.0494327617 3.3491940203 -0.7316399663 C 0.3988791774 2.9908790583 -1.9900678629 C 0.8024016911 2.3222296414 -2.9215957148 C 1.1762692953 1.2763859632 -3.6993580452 C 1.3726946877 0.0971099655 -3.8306032265 C 1.3721185354 -1.2008485459 -3.4686274486 C 1.2491881952 -2.2589505836 -2.8181005680 C 1.0245326166 -3.1278996609 -1.8600530123 C 0.6012114763 -3.5711941180 -0.8020744114 C 0.0993598731 -3.5526356693 0.4567511994 C -0.4196041458 -3.3225816451 1.5498519534 18 # ORCA AIMD Position Step 1840, t=1840.00 fs, E_Pot=-685.23951382 Hartree, Unit is Angstrom C -0.9286967674 -2.5975442404 2.5607995932 C -1.3583853868 -1.6142286153 3.1442709977 C -1.6478334623 -0.3546504572 3.4755995964 C -1.6145763045 0.8225109233 3.1185074159 C -1.3499156613 1.9446967928 2.4344703897 C -0.9274544981 2.5968082416 1.4781481637 C -0.4237712656 3.0820929648 0.3700606774 C 0.0622074407 3.3468953186 -0.7281638656 C 0.4112110939 2.9984030488 -1.9892771387 C 0.8080166006 2.3289630039 -2.9123284103 C 1.1716168169 1.2725698854 -3.6991417087 C 1.3664744974 0.0954028523 -3.8335835475 C 1.3716454741 -1.2022811008 -3.4678950272 C 1.2506576632 -2.2548802344 -2.8295650591 C 1.0229921911 -3.1215544946 -1.8618867400 C 0.6012311675 -3.5704270525 -0.8102125010 C 0.0981035246 -3.5587341016 0.4512684546 C -0.4249768689 -3.3264051067 1.5458453737 18 # ORCA AIMD Position Step 1841, t=1841.00 fs, E_Pot=-685.24074603 Hartree, Unit is Angstrom C -0.9334527209 -2.5998657825 2.5626883635 C -1.3613153004 -1.6178736807 3.1453893890 C -1.6488058775 -0.3529129051 3.4731913273 C -1.6187710644 0.8253115754 3.1199862127 C -1.3441848656 1.9415667583 2.4376109700 C -0.9313599576 2.5946291616 1.4833591277 C -0.4241551527 3.0830781047 0.3725923855 C 0.0743264035 3.3439625884 -0.7243608047 C 0.4236575598 3.0064407315 -1.9877822509 C 0.8139698285 2.3351251671 -2.9042395600 C 1.1665463554 1.2705666982 -3.6981419051 C 1.3603953546 0.0921785230 -3.8365802288 C 1.3711550031 -1.2050283246 -3.4667393305 C 1.2526513883 -2.2488296960 -2.8426331426 C 1.0210291422 -3.1159314863 -1.8629394661 C 0.6011242929 -3.5694781596 -0.8176414110 C 0.0964245551 -3.5650503419 0.4464335561 C -0.4296290778 -3.3302700263 1.5406396459 18 # ORCA AIMD Position Step 1842, t=1842.00 fs, E_Pot=-685.24163605 Hartree, Unit is Angstrom C -0.9383364226 -2.6022049454 2.5644685634 C -1.3640863961 -1.6222400444 3.1465883553 C -1.6497690177 -0.3500627947 3.4703418836 C -1.6229994197 0.8273417481 3.1220480526 C -1.3383082957 1.9388552449 2.4400620128 C -0.9358234739 2.5919235625 1.4900700945 C -0.4236882697 3.0850602590 0.3734050092 C 0.0856084270 3.3404183633 -0.7198941410 C 0.4360846296 3.0151718113 -1.9852786276 C 0.8204333786 2.3402884225 -2.8978315116 C 1.1610781796 1.2703135568 -3.6962728506 C 1.3544371700 0.0877633886 -3.8395769419 C 1.3707241397 -1.2083006967 -3.4656900285 C 1.2550062318 -2.2418703839 -2.8564854817 C 1.0187890224 -3.1107751899 -1.8636622030 C 0.6008040991 -3.5684234079 -0.8241448900 C 0.0942417836 -3.5715088220 0.4424006158 C -0.4335382869 -3.3341374603 1.5342261684 18 # ORCA AIMD Position Step 1843, t=1843.00 fs, E_Pot=-685.24165914 Hartree, Unit is Angstrom C -0.9432229890 -2.6047599665 2.5659131607 C -1.3667789711 -1.6270633895 3.1479498226 C -1.6507027300 -0.3463359603 3.4670645580 C -1.6272632861 0.8285046404 3.1247539928 C -1.3324306136 1.9364954627 2.4420435852 C -0.9405568658 2.5890466567 1.4976762928 C -0.4224247636 3.0879152013 0.3726941254 C 0.0959535570 3.3363241264 -0.7145967706 C 0.4484493693 3.0246412611 -1.9816792876 C 0.8274659533 2.3442557453 -2.8933339706 C 1.1552992735 1.2714164785 -3.6935457877 C 1.3485415682 0.0827402431 -3.8425361470 C 1.3704485429 -1.2111207178 -3.4653770451 C 1.2575272302 -2.2353122064 -2.8701536107 C 1.0164208012 -3.1058011073 -1.8645284446 C 0.6001971991 -3.5673324620 -0.8295461964 C 0.0915346082 -3.5780624117 0.4391978871 C -0.4367570701 -3.3379331648 1.5267468011 18 # ORCA AIMD Position Step 1844, t=1844.00 fs, E_Pot=-685.24081890 Hartree, Unit is Angstrom C -0.9479911557 -2.6077255070 2.5667945475 C -1.3694780858 -1.6320614751 3.1495582445 C -1.6515828664 -0.3421249480 3.4633993482 C -1.6315566648 0.8288789305 3.1281047844 C -1.3267298655 1.9343147484 2.4438856925 C -0.9452112967 2.5864448251 1.5054196975 C -0.4205426561 3.0914450002 0.3709236371 C 0.1053589904 3.3317738637 -0.7084900317 C 0.4608105607 3.0347390610 -1.9771326951 C 0.8350095366 2.3470816099 -2.8906744091 C 1.1493371863 1.2732719944 -3.6900516425 C 1.3426271550 0.0778414349 -3.8454118333 C 1.3704252457 -1.2124996952 -3.4664274213 C 1.2600212057 -2.2304811147 -2.8826870311 C 1.0140457736 -3.1007623753 -1.8659340834 C 0.5992551106 -3.5662526500 -0.8337378365 C 0.0883489947 -3.5846959176 0.4367123813 C -0.4394120016 -3.3415517000 1.5184868754 18 # ORCA AIMD Position Step 1845, t=1845.00 fs, E_Pot=-685.23972534 Hartree, Unit is Angstrom C -0.9525386960 -2.6112599599 2.5669079798 C -1.3722568850 -1.6369767414 3.1514788437 C -1.6523845485 -0.3379541056 3.4594131104 C -1.6358633253 0.8287085587 3.1320426670 C -1.3213941542 1.9320771557 2.4459692344 C -0.9494292476 2.5845879409 1.5125081804 C -0.4183138655 3.0954089450 0.3687468443 C 0.1139200319 3.3268841357 -0.7017806813 C 0.4733072731 3.0452214418 -1.9719748868 C 0.8429142293 2.3490335030 -2.8895234524 C 1.1433305212 1.2752200417 -3.6859312752 C 1.3366089951 0.0738226306 -3.8481649308 C 1.3707278001 -1.2116870622 -3.4693239593 C 1.2623349136 -2.2284379778 -2.8933393508 C 1.0117331151 -3.0955016507 -1.8681198427 C 0.5979644397 -3.5651954827 -0.8367061810 C 0.0847946144 -3.5914244308 0.4346956915 C -0.4416945123 -3.3448619572 1.5098565891 18 # ORCA AIMD Position Step 1846, t=1846.00 fs, E_Pot=-685.23910138 Hartree, Unit is Angstrom C -0.9567978615 -2.6154488658 2.5661025570 C -1.3751597242 -1.6416206684 3.1537336691 C -1.6530852339 -0.3344250101 3.4551966356 C -1.6401589019 0.8283504368 3.1364680345 C -1.3165858698 1.9295626242 2.4486301735 C -0.9529006698 2.5838867102 1.5182485479 C -0.4160648437 3.0995557677 0.3669112269 C 0.1218097489 3.3217851395 -0.6948204465 C 0.4861219410 3.0557545935 -1.9666565847 C 0.8509757987 2.3505155200 -2.8893855579 C 1.1374056086 1.2766793129 -3.6813443006 C 1.3304156909 0.0713637442 -3.8507760295 C 1.3713820573 -1.2084246865 -3.4742671785 C 1.2643871674 -2.2297133291 -2.9017299919 C 1.0094869368 -3.0899824750 -1.8711246162 C 0.5963546153 -3.5641299713 -0.8385478738 C 0.0810280697 -3.5982826383 0.4328049804 C -0.4438364898 -3.3477224079 1.5013420749 18 # ORCA AIMD Position Step 1847, t=1847.00 fs, E_Pot=-685.23923950 Hartree, Unit is Angstrom C -0.9607446243 -2.6202802333 2.5643004932 C -1.3781896275 -1.6459020562 3.1562865827 C -1.6536665090 -0.3321418285 3.4508524200 C -1.6444141007 0.8281957590 3.1412647077 C -1.3124068926 1.9266489225 2.4520604140 C -0.9554129849 2.5846124831 1.5221694942 C -0.4141255617 3.1036544736 0.3661453728 C 0.1292440752 3.3166086960 -0.6880475587 C 0.4994304802 3.0659740228 -1.9616432415 C 0.8589764450 2.3519761185 -2.8897091033 C 1.1316607667 1.2772526707 -3.6764405537 C 1.3240039935 0.0709778464 -3.8532523477 C 1.3723553085 -1.2030708636 -3.4811093887 C 1.2661823689 -2.2341684259 -2.9079131842 C 1.0072492263 -3.0842928300 -1.8747863297 C 0.5944963450 -3.5629866439 -0.8394635321 C 0.0772270325 -3.6053092808 0.4306636691 C -0.4460783012 -3.3499970312 1.4934476426 18 # ORCA AIMD Position Step 1848, t=1848.00 fs, E_Pot=-685.23990214 Hartree, Unit is Angstrom C -0.9643998940 -2.6256364799 2.5615085486 C -1.3813065309 -1.6498392665 3.1590383190 C -1.6541151448 -0.3316157054 3.4464775633 C -1.6485993537 0.8285732278 3.1463280588 C -1.3088725540 1.9233759232 2.4562355856 C -0.9568837752 2.5868376043 1.5241086396 C -0.4127715287 3.1075216844 0.3670378212 C 0.1364354248 3.3114729707 -0.6818974705 C 0.5133632382 3.0755403685 -1.9573274851 C 0.8667209788 2.3538218246 -2.8899887902 C 1.1261553430 1.2767965160 -3.6713339716 C 1.3173667249 0.0729378888 -3.8556269013 C 1.3735661378 -1.1965216431 -3.4893992369 C 1.2677992837 -2.2410541845 -2.9123321558 C 1.0049160339 -3.0786235002 -1.8787820030 C 0.5924891484 -3.5616729529 -0.8397284889 C 0.0735565754 -3.6125298182 0.4279381411 C -0.4486316499 -3.3515770421 1.4866181494 18 # ORCA AIMD Position Step 1849, t=1849.00 fs, E_Pot=-685.24066168 Hartree, Unit is Angstrom C -0.9678263086 -2.6313094972 2.5578149668 C -1.3844333949 -1.6535520115 3.1618354971 C -1.6544242479 -0.3331705851 3.4421435107 C -1.6526903746 0.8296591133 3.1515911963 C -1.3059075951 1.9199599323 2.4609023863 C -0.9573673668 2.5904203222 1.5242351177 C -0.4121658510 3.1110456654 0.3699264785 C 0.1435438886 3.3064669890 -0.6767031674 C 0.5279841642 3.0841861613 -1.9539655516 C 0.8740653077 2.3563516646 -2.8898417790 C 1.1209026660 1.2754501775 -3.6660816481 C 1.3105348684 0.0772217748 -3.8579517602 C 1.3749068833 -1.1899577923 -3.4985176268 C 1.2693613753 -2.2492395285 -2.9156778059 C 1.0023623106 -3.0732270899 -1.8826987538 C 0.5904442996 -3.5600919393 -0.8396495574 C 0.0701308005 -3.6199418158 0.4244124115 C -0.4516413267 -3.3524026122 1.4811596537 18 # ORCA AIMD Position Step 1850, t=1850.00 fs, E_Pot=-685.24118805 Hartree, Unit is Angstrom C -0.9711176409 -2.6370340849 2.5533729453 C -1.3874713615 -1.6572345400 3.1644917545 C -1.6545936894 -0.3368808872 3.4378819455 C -1.6566698143 0.8314241887 3.1570369469 C -1.3033676328 1.9167509554 2.4656342868 C -0.9570336939 2.5950410969 1.5229995454 C -0.4123167750 3.1141996512 0.3748267578 C 0.1506393367 3.3016397905 -0.6726175088 C 0.5432865324 3.0917448310 -1.9516433524 C 0.8809312126 2.3597240262 -2.8890509499 C 1.1158712242 1.2736186041 -3.6606744559 C 1.3035743128 0.0834898159 -3.8602885406 C 1.3762674286 -1.1845425327 -3.5078357409 C 1.2710033333 -2.2574944143 -2.9187142591 C 0.9994682022 -3.0683665506 -1.8861189612 C 0.5884643151 -3.5581610318 -0.8395177247 C 0.0669842949 -3.6275055908 0.4200426526 C -0.4551577835 -3.3524791262 1.4771799734 18 # ORCA AIMD Position Step 1851, t=1851.00 fs, E_Pot=-685.24132110 Hartree, Unit is Angstrom C -0.9743812977 -2.6425296805 2.5483740121 C -1.3903184369 -1.6611162212 3.1668142004 C -1.6546298432 -0.3425611893 3.4336823898 C -1.6605238372 0.8336378892 3.1626909636 C -1.3010785990 1.9141495304 2.4699346059 C -0.9561284838 2.6002731886 1.5210327238 C -0.4130663123 3.1170410496 0.3814228430 C 0.1576867014 3.2970014383 -0.6695853978 C 0.5591978553 3.0981617389 -1.9502707722 C 0.8873069394 2.3639523854 -2.8875719006 C 1.1109951376 1.2719067793 -3.6550433908 C 1.2965796348 0.0911103744 -3.8626974169 C 1.3775494743 -1.1811871376 -3.5168336845 C 1.2728408035 -2.2647242207 -2.9221288719 C 0.9961464122 -3.0642613338 -1.8887036366 C 0.5866282974 -3.5558273928 -0.8395696204 C 0.0640604969 -3.6351420115 0.4149738106 C -0.4591311343 -3.3518835706 1.4745697895 18 # ORCA AIMD Position Step 1852, t=1852.00 fs, E_Pot=-685.24106493 Hartree, Unit is Angstrom C -0.9777243232 -2.6475382408 2.5430226231 C -1.3928859946 -1.6654218626 3.1686294548 C -1.6545460270 -0.3498070853 3.4295007655 C -1.6642338946 0.8359236373 3.1685985255 C -1.2988800322 1.9125131496 2.4733461411 C -0.9549275405 2.6056629273 1.5190291488 C -0.4141156334 3.1196933273 0.3891244317 C 0.1645598480 3.2925326282 -0.6673713934 C 0.5755895829 3.1034910865 -1.9495993864 C 0.8932364570 2.3689271843 -2.8855133264 C 1.1061919634 1.2710082082 -3.6490822274 C 1.2896638100 0.0992478995 -3.8652292676 C 1.3786741336 -1.1804272305 -3.5251616602 C 1.2749498137 -2.2701189040 -2.9264252007 C 0.9923596409 -3.0610473394 -1.8902597672 C 0.5849805275 -3.5530749184 -0.8399610069 C 0.0612235719 -3.6427377407 0.4095169242 C -0.4634197563 -3.3507577099 1.4730245289 18 # ORCA AIMD Position Step 1853, t=1853.00 fs, E_Pot=-685.24064062 Hartree, Unit is Angstrom C -0.9812308051 -2.6518717024 2.5374908263 C -1.3951144430 -1.6703100277 3.1698106461 C -1.6543578853 -0.3581034197 3.4252736481 C -1.6677736147 0.8378473267 3.1748016663 C -1.2966614222 1.9120768188 2.4755454375 C -0.9536833263 2.6108208931 1.5176097923 C -0.4150827025 3.1223087512 0.3971885385 C 0.1710836133 3.2881980895 -0.6656502028 C 0.5922799717 3.1078902196 -1.9492202632 C 0.8988074895 2.3744333625 -2.8831143221 C 1.1013832400 1.2715843404 -3.6426758462 C 1.2829431162 0.1069914304 -3.8679142565 C 1.3795850539 -1.1823793557 -3.5326645625 C 1.2773491574 -2.2732493364 -2.9318379807 C 0.9881394414 -3.0587335116 -1.8908106020 C 0.5835246483 -3.5499297917 -0.8407475143 C 0.0582881671 -3.6501605219 0.4040851146 C -0.4678301963 -3.3492786442 1.4721287635 18 # ORCA AIMD Position Step 1854, t=1854.00 fs, E_Pot=-685.24025160 Hartree, Unit is Angstrom C -0.9849842231 -2.6553673605 2.5319745216 C -1.3969652780 -1.6759453962 3.1702592451 C -1.6540900635 -0.3667927577 3.4209384379 C -1.6710918134 0.8389808917 3.1812961298 C -1.2943740868 1.9129257960 2.4763640490 C -0.9526340171 2.6153971159 1.5173490275 C -0.4155476548 3.1250702247 0.4047914430 C 0.1770542815 3.2839679486 -0.6640108122 C 0.6090896152 3.1115585940 -1.9487235018 C 0.9041129306 2.3802719307 -2.8806337107 C 1.0965337721 1.2740313208 -3.6357711894 C 1.2765101229 0.1135790707 -3.8707530326 C 1.3802403587 -1.1868432168 -3.5393385511 C 1.2800158908 -2.2739942196 -2.9384019460 C 0.9835637361 -3.0572502519 -1.8905061462 C 0.5822336465 -3.5464468551 -0.8419149315 C 0.0550408958 -3.6572627318 0.3991549349 C -0.4721142202 -3.3476816785 1.4713424106 18 # ORCA AIMD Position Step 1855, t=1855.00 fs, E_Pot=-685.24010140 Hartree, Unit is Angstrom C -0.9890180577 -2.6579830839 2.5265779946 C -1.3984426633 -1.6823543214 3.1699533671 C -1.6537652825 -0.3753016868 3.4164380131 C -1.6741154826 0.8390106536 3.1880305010 C -1.2920593368 1.9149393203 2.4758577107 C -0.9519278304 2.6192089154 1.5185835126 C -0.4151368234 3.1281221535 0.4112133423 C 0.1823161811 3.2798181394 -0.6621567632 C 0.6258015522 3.1147502353 -1.9475848014 C 0.9092550511 2.3862335209 -2.8783561986 C 1.0916516760 1.2784430750 -3.6283903563 C 1.2704258193 0.1184608459 -3.8736949299 C 1.3806173149 -1.1932572936 -3.5453586351 C 1.2828663942 -2.2726298493 -2.9458544490 C 0.9787810440 -3.0563966404 -1.8897191403 C 0.5810392228 -3.5427199317 -0.8433376465 C 0.0512984695 -3.6639135154 0.3951349173 C -0.4760581778 -3.3461717332 1.4702029140 18 # ORCA AIMD Position Step 1856, t=1856.00 fs, E_Pot=-685.24004268 Hartree, Unit is Angstrom C -0.9933522774 -2.6597169049 2.5214031288 C -1.3995742425 -1.6895461253 3.1689051538 C -1.6534103291 -0.3830448194 3.4117395441 C -1.6767620565 0.8376944746 3.1949103448 C -1.2898106472 1.9178756728 2.4742233915 C -0.9516364454 2.6221820152 1.5214640061 C -0.4135726087 3.1315669399 0.4159100199 C 0.1867371925 3.2757494409 -0.6597881030 C 0.6422495031 3.1176903822 -1.9454267565 C 0.9143073005 2.3921925778 -2.8764918756 C 1.0868146017 1.2844850003 -3.6206670762 C 1.2646952703 0.1215138687 -3.8766431754 C 1.3807115901 -1.2009014558 -3.5509938165 C 1.2857888208 -2.2696734988 -2.9537890674 C 0.9739577064 -3.0559418269 -1.8888657808 C 0.5798580266 -3.5388559609 -0.8448556093 C 0.0469116596 -3.6699900951 0.3923712117 C -0.4794588719 -3.3449641955 1.4682610213 18 # ORCA AIMD Position Step 1857, t=1857.00 fs, E_Pot=-685.23979737 Hartree, Unit is Angstrom C -0.9979563321 -2.6606799882 2.5164544974 C -1.4004288124 -1.6973924222 3.1671993405 C -1.6530464800 -0.3896097577 3.4068265833 C -1.6789348468 0.8349500691 3.2017947561 C -1.2877930613 1.9213342974 2.4718420407 C -0.9517194723 2.6244179535 1.5258667398 C -0.4107160530 3.1354312000 0.4186077840 C 0.1902785186 3.2717823103 -0.6567852151 C 0.6582795597 3.1205702226 -1.9419095291 C 0.9193168259 2.3981135109 -2.8751565792 C 1.0821449733 1.2914895166 -3.6128377436 C 1.2592833489 0.1229229636 -3.8794489923 C 1.3805350918 -1.2088670221 -3.5566221061 C 1.2886408990 -2.2658874181 -2.9616350873 C 0.9692791766 -3.0556149697 -1.8884238796 C 0.5785901708 -3.5349742938 -0.8462576060 C 0.0418148107 -3.6754087821 0.3910314171 C -0.4822000774 -3.3442088899 1.4652499948 18 # ORCA AIMD Position Step 1858, t=1858.00 fs, E_Pot=-685.23913329 Hartree, Unit is Angstrom C -1.0027570257 -2.6610746541 2.5116577475 C -1.4011099036 -1.7056667401 3.1649776896 C -1.6526886171 -0.3947474083 3.4017039033 C -1.6805363044 0.8308408136 3.2085103379 C -1.2862129927 1.9248219022 2.4692114356 C -0.9520415770 2.6261552034 1.5314401685 C -0.4065832821 3.1396669934 0.4193310570 C 0.1929902723 3.2679579112 -0.6531774451 C 0.6737864995 3.1235079881 -1.9368268300 C 0.9242939761 2.4040786365 -2.8743354948 C 1.0777944446 1.2985583196 -3.6052139744 C 1.2541226151 0.1231228423 -3.8819343749 C 1.3801112967 -1.2161993474 -3.5626646067 C 1.2912764556 -2.2621289226 -2.9687803738 C 0.9649103953 -3.0551735845 -1.8888105266 C 0.5771389131 -3.5311818510 -0.8473425064 C 0.0360325692 -3.6801289538 0.3910922447 C -0.4842572096 -3.3439908748 1.4610880651 18 # ORCA AIMD Position Step 1859, t=1859.00 fs, E_Pot=-685.23808072 Hartree, Unit is Angstrom C -1.0076427777 -2.6611839872 2.5068584043 C -1.4017491849 -1.7140467283 3.1624304552 C -1.6523420940 -0.3984140744 3.3963957688 C -1.6814792573 0.8255703337 3.2148661102 C -1.2852953430 1.9278068339 2.4668870941 C -0.9523880812 2.6277377605 1.5376562728 C -0.4013469173 3.1441588335 0.4184021845 C 0.1950169490 3.2643365837 -0.6491499921 C 0.6887179986 3.1265375236 -1.9301219365 C 0.9292190010 2.4102585657 -2.8738931225 C 1.0739137383 1.3047473221 -3.5981252938 C 1.2491326713 0.1226636745 -3.8839216771 C 1.3794652613 -1.2220347925 -3.5695171052 C 1.2935669950 -2.2592024900 -2.9746696846 C 0.9609688904 -3.0544412934 -1.8903119182 C 0.5754264472 -3.5275553089 -0.8479601569 C 0.0296876086 -3.6841574889 0.3923193177 C -0.4857111134 -3.3443160494 1.4559070931 18 # ORCA AIMD Position Step 1860, t=1860.00 fs, E_Pot=-685.23696907 Hartree, Unit is Angstrom C -1.0124765745 -2.6613401980 2.5018418994 C -1.4024952913 -1.7221394967 3.1597772551 C -1.6520040915 -0.4007792064 3.3909433519 C -1.6816891216 0.8194733905 3.2206671282 C -1.2852539485 1.9297860522 2.4654062945 C -0.9525078233 2.6295495185 1.5439124663 C -0.3953103950 3.1487408118 0.4163912322 C 0.1965871895 3.2609962950 -0.6450269951 C 0.7030699663 3.1296076910 -1.9218793456 C 0.9340544650 2.4168673757 -2.8736141040 C 1.0706288309 1.3092394033 -3.5918596666 C 1.2442382009 0.1220822674 -3.8852590994 C 1.3786121209 -1.2257519624 -3.5774649215 C 1.2954208401 -2.2576946605 -2.9789107242 C 0.9575080782 -3.0533355376 -1.8930352217 C 0.5734058799 -3.5241280567 -0.8480480444 C 0.0229944177 -3.6875527409 0.3942781241 C -0.4867435715 -3.3451108771 1.4500450961 18 # ORCA AIMD Position Step 1861, t=1861.00 fs, E_Pot=-685.23613635 Hartree, Unit is Angstrom C -1.0171173287 -2.6618759042 2.4963766191 C -1.4034985744 -1.7295334127 3.1572348162 C -1.6516611583 -0.4022022187 3.3854034773 C -1.6811098058 0.8129960424 3.2257253843 C -1.2862527127 1.9303609297 2.4651970756 C -0.9521683777 2.6319276767 1.5496591054 C -0.3888646885 3.1532261111 0.4140309260 C 0.1979909228 3.2580260395 -0.6412294914 C 0.7168738849 3.1326019454 -1.9123023747 C 0.9387584999 2.4240953037 -2.8732517940 C 1.0680223166 1.3114783759 -3.5866150249 C 1.2393836030 0.1218054359 -3.8858436954 C 1.3775495311 -1.2270978239 -3.5866026238 C 1.2967915877 -2.2578379433 -2.9813609041 C 0.9545135379 -3.0518746123 -1.8968919950 C 0.5710702897 -3.5208868209 -0.8476528814 C 0.0162436206 -3.6904183592 0.3963753802 C -0.4876189755 -3.3462371368 1.4440053605 18 # ORCA AIMD Position Step 1862, t=1862.00 fs, E_Pot=-685.23575903 Hartree, Unit is Angstrom C -1.0214456141 -2.6630616015 2.4902706606 C -1.4048833432 -1.7358609552 3.1549811134 C -1.6512966439 -0.4031794769 3.3798472721 C -1.6797074271 0.8066544617 3.2298684286 C -1.2883718691 1.9293090704 2.4664875179 C -0.9512054830 2.6350793537 1.5545213359 C -0.3824313160 3.1574299912 0.4121060445 C 0.1995347528 3.2555208705 -0.6381999801 C 0.7301797224 3.1353617945 -1.9016866814 C 0.9432962448 2.4320438035 -2.8725901010 C 1.0661272205 1.3112543705 -3.5824628870 C 1.2345428908 0.1220934858 -3.8856310362 C 1.3762545643 -1.2262369329 -3.5967998794 C 1.2976820530 -2.2594561810 -2.9821586652 C 0.9519095556 -3.0501692807 -1.9016133561 C 0.5684540051 -3.5177768574 -0.8469293596 C 0.0097671460 -3.6928873920 0.3979327364 C -0.4886434584 -3.3475214583 1.4383806394 18 # ORCA AIMD Position Step 1863, t=1863.00 fs, E_Pot=-685.23573609 Hartree, Unit is Angstrom C -1.0253948166 -2.6650431556 2.4834314961 C -1.4067246421 -1.7408691592 3.1531170428 C -1.6508911356 -0.4042641543 3.3743541765 C -1.6774769092 0.8009717795 3.2329527286 C -1.2915820473 1.9266333646 2.4692468376 C -0.9495592407 2.6390223762 1.5583807786 C -0.3763952158 3.1611964409 0.4113268659 C 0.2014866023 3.2535702657 -0.6363018655 C 0.7430459648 3.1377142262 -1.8903908914 C 0.9476480579 2.4406834497 -2.8714852230 C 1.0649249478 1.3087336751 -3.5793346769 C 1.2297214131 0.1230122477 -3.8846413533 C 1.3746891262 -1.2236988783 -3.6077210788 C 1.2981386108 -2.2620136914 -2.9816939560 C 0.9495766914 -3.0484002695 -1.9067988588 C 0.5656227692 -3.5147158492 -0.8461132452 C 0.0038899320 -3.6950943440 0.3982931800 C -0.4901094040 -3.3487970611 1.4337400560 18 # ORCA AIMD Position Step 1864, t=1864.00 fs, E_Pot=-685.23575780 Hartree, Unit is Angstrom C -1.0289722366 -2.6678011344 2.4759051043 C -1.4090332310 -1.7444695965 3.1516412628 C -1.6504305507 -0.4059659361 3.3690004600 C -1.6744383954 0.7963956212 3.2348830061 C -1.2957400856 1.9225692753 2.4731862071 C -0.9472860688 2.6435729382 1.5613898317 C -0.3710376817 3.1644145497 0.4122058596 C 0.2040173984 3.2522485415 -0.6357114791 C 0.7555359599 3.1394948418 -1.8788039196 C 0.9518154206 2.4498472562 -2.8698856815 C 1.0643509995 1.3044383484 -3.5770329123 C 1.2249525627 0.1244293277 -3.8829557045 C 1.3728100538 -1.2202462889 -3.6188953378 C 1.2982332338 -2.2647481945 -2.9805261077 C 0.9473754241 -3.0467810323 -1.9119925744 C 0.5626614961 -3.5116140379 -0.8454782719 C -0.0011335884 -3.6971451018 0.3969435783 C -0.4922302720 -3.3499519915 1.4304989800 18 # ORCA AIMD Position Step 1865, t=1865.00 fs, E_Pot=-685.23553482 Hartree, Unit is Angstrom C -1.0322691437 -2.6711414888 2.4678898072 C -1.4117556232 -1.7467556525 3.1504460676 C -1.6499092743 -0.4086484379 3.3638481459 C -1.6706307351 0.7932122854 3.2356215660 C -1.3006111748 1.9175400736 2.4778174533 C -0.9445438733 2.6483892406 1.5639206414 C -0.3664893948 3.1670229520 0.4149707729 C 0.2071531798 3.2516111056 -0.6363361519 C 0.7677170862 3.1405657166 -1.8673151706 C 0.9558234470 2.4592535883 -2.8678420795 C 1.0643098204 1.2991622485 -3.5752565974 C 1.2202949761 0.1260439229 -3.8807006316 C 1.3705753374 -1.2167124983 -3.6298149242 C 1.2980450349 -2.2668408941 -2.9792641391 C 0.9451730879 -3.0455161431 -1.9167647085 C 0.5596565407 -3.5083915682 -0.8452909293 C -0.0051656817 -3.6990871339 0.3936218089 C -0.4950901612 -3.3509717833 1.4288053509 18 # ORCA AIMD Position Step 1866, t=1866.00 fs, E_Pot=-685.23485135 Hartree, Unit is Angstrom C -1.0354438228 -2.6747423276 2.4597019887 C -1.4147883436 -1.7479727603 3.1493403209 C -1.6493298834 -0.4124653865 3.3589392260 C -1.6661119542 0.7914899017 3.2351917406 C -1.3059091727 1.9120750631 2.4825538754 C -0.9415447598 2.6530507614 1.5664581924 C -0.3627194653 3.1690115291 0.4195535813 C 0.2107706574 3.2516875573 -0.6378057238 C 0.7796585461 3.1408290933 -1.8562799342 C 0.9597164430 2.4685466857 -2.8654832286 C 1.0646880402 1.2938580734 -3.5736523059 C 1.2158189736 0.1274340152 -3.8780330550 C 1.3679528323 -1.2138487947 -3.6400189341 C 1.2976395515 -2.2675729766 -2.9784518092 C 0.9428725949 -3.0447548761 -1.9207969339 C 0.5566802576 -3.5049939378 -0.8457690034 C -0.0082173096 -3.7008945826 0.3883678966 C -0.4986218658 -3.3519513140 1.4284972219 18 # ORCA AIMD Position Step 1867, t=1867.00 fs, E_Pot=-685.23376217 Hartree, Unit is Angstrom C -1.0386959963 -2.6782132840 2.4517277498 C -1.4180025821 -1.7484609903 3.1480913596 C -1.6487024654 -0.4173293146 3.3542912447 C -1.6609522850 0.7910575370 3.2336729689 C -1.3113391599 1.9067249989 2.4868108897 C -0.9385145475 2.6571378469 1.5694970448 C -0.3595628259 3.1704084026 0.4256394028 C 0.2146271878 3.2524863051 -0.6395306605 C 0.7914291231 3.1402316224 -1.8459936388 C 0.9635525712 2.4773507244 -2.8629880827 C 1.0653756434 1.2894774876 -3.5718685601 C 1.2115924953 0.1281523090 -3.8751141656 C 1.3649218615 -1.2122272445 -3.6491529317 C 1.2970545676 -2.2664328091 -2.9784833053 C 0.9404288230 -3.0445648379 -1.9239320190 C 0.5537796287 -3.5013989687 -0.8470547230 C -0.0104366694 -3.7024739616 0.3815020428 C -0.5026195156 -3.3530880255 1.4291244110 18 # ORCA AIMD Position Step 1868, t=1868.00 fs, E_Pot=-685.23262118 Hartree, Unit is Angstrom C -1.0422300812 -2.6811712826 2.4443548357 C -1.4212705841 -1.7485886710 3.1464686999 C -1.6480424339 -0.4229347877 3.3499005017 C -1.6552287459 0.7915368346 3.2311882092 C -1.3166328304 1.9019885636 2.4900864041 C -0.9356530723 2.6603019361 1.5734486861 C -0.3567761956 3.1712628131 0.4327686772 C 0.2184177074 3.2539999601 -0.6408098365 C 0.8030876548 3.1387639998 -1.8366700089 C 0.9673975633 2.4853059668 -2.8605598373 C 1.0662853729 1.2868163222 -3.5696057313 C 1.2076679489 0.1278375017 -3.8720804646 C 1.3614739235 -1.2121875683 -3.6569989689 C 1.2962890258 -2.2631769614 -2.9795514522 C 0.9378583548 -3.0449134881 -1.9262011904 C 0.5509722344 -3.4976205240 -0.8492044516 C -0.0120681663 -3.7036884754 0.3735436813 C -0.5067887821 -3.3546407678 1.4300488216 18 # ORCA AIMD Position Step 1869, t=1869.00 fs, E_Pot=-685.23189273 Hartree, Unit is Angstrom C -1.0462196911 -2.6833055257 2.4379100129 C -1.4244830899 -1.7486967539 3.1442800102 C -1.6473660249 -0.4288182589 3.3457498917 C -1.6490269594 0.7924063485 3.2278897011 C -1.3215720616 1.8982642879 2.4920091853 C -0.9331028933 2.6623109169 1.5785775399 C -0.3540971655 3.1716280978 0.4404438003 C 0.2218343278 3.2562073316 -0.6409491261 C 0.8146702910 3.1364567514 -1.8284281694 C 0.9713164043 2.4921010440 -2.8583984208 C 1.0673681033 1.2863759183 -3.5666618014 C 1.2040696044 0.1263280566 -3.8690180733 C 1.3576126436 -1.2138206226 -3.6634817542 C 1.2953026593 -2.2578497465 -2.9816328518 C 0.9352376493 -3.0456712456 -1.9278129005 C 0.5482498975 -3.4937061796 -0.8521940623 C -0.0134025683 -3.7043879245 0.3651101481 C -0.5108087894 -3.3568767458 1.4305746962 18 # ORCA AIMD Position Step 1870, t=1870.00 fs, E_Pot=-685.23188515 Hartree, Unit is Angstrom C -1.0507731610 -2.6844331537 2.4326064091 C -1.4275602134 -1.7490582841 3.1413956309 C -1.6466908917 -0.4344275010 3.3418210906 C -1.6424362404 0.7930915288 3.2239370755 C -1.3260046464 1.8958141812 2.4923705330 C -0.9309382239 2.6630662318 1.5849754659 C -0.3512977250 3.1715535788 0.4482181974 C 0.2246345781 3.2590755388 -0.6393891853 C 0.8261650513 3.1333694341 -1.8212880017 C 0.9753645815 2.4974938684 -2.8566665960 C 1.0686169966 1.2882877269 -3.5629595844 C 1.2007920276 0.1237237594 -3.8659484068 C 1.3533544698 -1.2169672761 -3.6686651518 C 1.2940229119 -2.2507729442 -2.9844989224 C 0.9326942564 -3.0466297722 -1.9291192117 C 0.5455808889 -3.4897339790 -0.8559233193 C -0.0147250293 -3.7044387709 0.3568138663 C -0.5143926529 -3.3600139077 1.4300785638 18 # ORCA AIMD Position Step 1871, t=1871.00 fs, E_Pot=-685.23256634 Hartree, Unit is Angstrom C -1.0559135075 -2.6845228762 2.4285117147 C -1.4304568795 -1.7498551106 3.1377608633 C -1.6460327140 -0.4392000780 3.3380995037 C -1.6355521385 0.7930379933 3.2194889239 C -1.3298479442 1.8947505778 2.4911328353 C -0.9291560274 2.6626148922 1.5925443798 C -0.3482140642 3.1710766736 0.4557477936 C 0.2266678653 3.2625556906 -0.6357656593 C 0.8375070260 3.1295859276 -1.8151797428 C 0.9795786316 2.5013361343 -2.8554651142 C 1.0700659371 1.2922817798 -3.5585592813 C 1.1978013498 0.1204110531 -3.8628289219 C 1.3487314925 -1.2212374966 -3.6727440276 C 1.2923590807 -2.2425181788 -2.9877485588 C 0.9303826471 -3.0475376136 -1.9305429075 C 0.5429247062 -3.4858008586 -0.8602494087 C -0.0162798737 -3.7037439616 0.3491925592 C -0.5173329183 -3.3641802411 1.4281058131 18 # ORCA AIMD Position Step 1872, t=1872.00 fs, E_Pot=-685.23358342 Hartree, Unit is Angstrom C -1.0615702348 -2.6837084287 2.4255298137 C -1.4331650382 -1.7511615262 3.1334000241 C -1.6454038664 -0.4426442680 3.3345786934 C -1.6284700655 0.7917935525 3.2146833842 C -1.3330975222 1.8950191212 2.4884390848 C -0.9276751557 2.6611457943 1.6010062274 C -0.3447623669 3.1702234427 0.4628261166 C 0.2279033157 3.2665824532 -0.6299595769 C 0.8485785269 3.1252037313 -1.8099557033 C 0.9839729736 2.5035914982 -2.8548045733 C 1.0717770538 1.2977524002 -3.5536421167 C 1.1950434875 0.1169955527 -3.8595700333 C 1.3437892080 -1.2260501516 -3.6760286480 C 1.2902174366 -2.2338408209 -2.9908636111 C 0.9284562199 -3.0481427543 -1.9325012844 C 0.5402406552 -3.4820087474 -0.8650151060 C -0.0182419475 -3.7022559822 0.3426421761 C -0.5195345195 -3.3693878119 1.4244383923 18 # ORCA AIMD Position Step 1873, t=1873.00 fs, E_Pot=-685.23451742 Hartree, Unit is Angstrom C -1.0675879160 -2.6822761876 2.4234089916 C -1.4357157525 -1.7529346611 3.1284107420 C -1.6448113754 -0.4444185032 3.3312606447 C -1.6212760564 0.7890764157 3.2096201151 C -1.3358298696 1.8963947230 2.4846068744 C -0.9263418687 2.6589774743 1.6099298797 C -0.3409425909 3.1690096128 0.4693993175 C 0.2284349021 3.2710773588 -0.6221020789 C 0.8592242760 3.1203225288 -1.8054132598 C 0.9885408824 2.5043410062 -2.8545963561 C 1.0738242286 1.3038855451 -3.5484725850 C 1.1924587239 0.1141811859 -3.8560582031 C 1.3385786726 -1.2307079322 -3.6789063958 C 1.2875177012 -2.2255774297 -2.9932862509 C 0.9270384192 -3.0482358254 -1.9353323313 C 0.5374953961 -3.4784471614 -0.8700795502 C -0.0206949077 -3.6999809357 0.3373647336 C -0.5210314278 -3.3755296057 1.4191222634 18 # ORCA AIMD Position Step 1874, t=1874.00 fs, E_Pot=-685.23507324 Hartree, Unit is Angstrom C -1.0737485186 -2.6806302734 2.4217747796 C -1.4381756807 -1.7550150101 3.1229517317 C -1.6442552525 -0.4444002770 3.3281544075 C -1.6140405367 0.7848233855 3.2043483798 C -1.3381954110 1.8984990083 2.4800995896 C -0.9249415432 2.6565334172 1.6187726298 C -0.3368286898 3.1674407099 0.4755612529 C 0.2284664173 3.2759554981 -0.6125434129 C 0.8692717841 3.1150343193 -1.8013202658 C 0.9932588525 2.5037690702 -2.8546598719 C 1.0762787589 1.3098147638 -3.5433491165 C 1.1899929834 0.1126363364 -3.8521860712 C 1.3331491195 -1.2345087849 -3.6817778520 C 1.2842021847 -2.2185137677 -2.9945125279 C 0.9262003580 -3.0476821141 -1.9392366672 C 0.5346718723 -3.4751805525 -0.8753479444 C -0.0236217252 -3.6969754683 0.3333390944 C -0.5219842212 -3.3823956320 1.4124604101 18 # ORCA AIMD Position Step 1875, t=1875.00 fs, E_Pot=-685.23521806 Hartree, Unit is Angstrom C -1.0798011720 -2.6792447758 2.4201858078 C -1.4406400540 -1.7571415200 3.1172203500 C -1.6437297744 -0.4427233625 3.3252810588 C -1.6068116434 0.7792170494 3.1988569896 C -1.3404020454 1.9008406920 2.4754826572 C -0.9232212861 2.6542925865 1.6269406586 C -0.3325540175 3.1655183121 0.4815274696 C 0.2282922725 3.2811310887 -0.6018048656 C 0.8785393677 3.1094205869 -1.7974400886 C 0.9980961933 2.5021329852 -2.8547419066 C 1.0791947026 1.3147633571 -3.5385623553 C 1.1876099534 0.1128710734 -3.8478716966 C 1.3275379615 -1.2368667271 -3.6849752390 C 1.2802490063 -2.2132400639 -2.9941917068 C 0.9259503286 -3.0464412638 -1.9442501142 C 0.5317668506 -3.4722410166 -0.8807777750 C -0.0269024259 -3.6933425865 0.3303159338 C -0.5226594830 -3.3896999769 1.4049689666 18 # ORCA AIMD Position Step 1876, t=1876.00 fs, E_Pot=-685.23510554 Hartree, Unit is Angstrom C -1.0854988691 -2.6785902311 2.4181982049 C -1.4432142355 -1.7589989772 3.1114252784 C -1.6432261620 -0.4397910433 3.3226698001 C -1.5996195305 0.7726852836 3.1930859910 C -1.3426760603 1.9028870024 2.4713410830 C -0.9209314004 2.6527273577 1.6338729052 C -0.3282837463 3.1632432120 0.4875883512 C 0.2282559902 3.2865257455 -0.5905104225 C 0.8868586116 3.1035465869 -1.7935538945 C 1.0030145966 2.4997245553 -2.8545551385 C 1.0826038596 1.3181556406 -3.5343500792 C 1.1852943715 0.1151687317 -3.8430782463 C 1.3217691432 -1.2374326463 -3.6886797642 C 1.2756793190 -2.2100252137 -2.9922206927 C 0.9262291069 -3.0445768022 -1.9502329993 C 0.5287913114 -3.4696312639 -0.8863768512 C -0.0303288212 -3.6892155734 0.3278456929 C -0.5233951748 -3.3971208381 1.3973155262 18 # ORCA AIMD Position Step 1877, t=1877.00 fs, E_Pot=-685.23497187 Hartree, Unit is Angstrom C -1.0906324571 -2.6790641313 2.4154358076 C -1.4459915500 -1.7602831514 3.1057445727 C -1.6427372587 -0.4362374732 3.3203625622 C -1.5924798136 0.7658566760 3.1869398010 C -1.3452120218 1.9041670919 2.4681776263 C -0.9178743845 2.6522161722 1.6391380456 C -0.3241823542 3.1606266837 0.4940408448 C 0.2287114322 3.2920658294 -0.5793071924 C 0.8940726328 3.0974709305 -1.7894650433 C 1.0079798592 2.4968262288 -2.8538151564 C 1.0865095331 1.3196948719 -3.5308723263 C 1.1830579537 0.1195294723 -3.8378209009 C 1.3158485665 -1.2361551174 -3.6928708354 C 1.2705553293 -2.2087501344 -2.9887900945 C 0.9269208113 -3.0422473249 -1.9568962975 C 0.5257702026 -3.4673280681 -0.8921918539 C -0.0336363690 -3.6847434815 0.3253526803 C -0.5245575522 -3.4043369595 1.3902280093 18 # ORCA AIMD Position Step 1878, t=1878.00 fs, E_Pot=-685.23499210 Hartree, Unit is Angstrom C -1.0950659105 -2.6809127045 2.4116559911 C -1.4490259306 -1.7607800134 3.1002832689 C -1.6422619143 -0.4328482328 3.3184100791 C -1.5854022156 0.7594710951 3.1803163739 C -1.3481194339 1.9043796802 2.4663065994 C -0.9139609919 2.6529597728 1.6425354480 C -0.3203717615 3.1577025123 0.5011064706 C 0.2299753218 3.2976818080 -0.5687823947 C 0.9000479510 3.0912440811 -1.7850115699 C 1.0129615406 2.4936783644 -2.8522713234 C 1.0908870282 1.3194091551 -3.5281884319 C 1.1809354539 0.1256634353 -3.8321737174 C 1.3097686457 -1.2332692610 -3.6973320661 C 1.2649804888 -2.2089293317 -2.9843751704 C 0.9278670160 -3.0396913280 -1.9638401607 C 0.5227337592 -3.4652971377 -0.8982786229 C -0.0365553195 -3.6800651048 0.3222459345 C -0.5264791258 -3.4110722266 1.3843736838 18 # ORCA AIMD Position Step 1879, t=1879.00 fs, E_Pot=-685.23516782 Hartree, Unit is Angstrom C -1.0987584752 -2.6841840257 2.4067917631 C -1.4523136757 -1.7604316090 3.0950447235 C -1.6418070283 -0.4304201202 3.3168645541 C -1.5783980475 0.7542486561 3.1731357637 C -1.3513860162 1.9034649645 2.4657864166 C -0.9092467941 2.6549295032 1.6441545914 C -0.3168948401 3.1545359823 0.5088562253 C 0.2322862690 3.3033037311 -0.5593854786 C 0.9046782931 3.0849120767 -1.7800655177 C 1.0179355741 2.4904564664 -2.8497326210 C 1.0956863076 1.3176635028 -3.5262475343 C 1.1789809669 0.1329969451 -3.8262702087 C 1.3035145291 -1.2292072806 -3.7017103146 C 1.2590861968 -2.2098186329 -2.9796530196 C 0.9288912266 -3.0371959239 -1.9706177031 C 0.5197103542 -3.4635046855 -0.9046769117 C -0.0388714630 -3.6752870599 0.3180517199 C -0.5293959127 -3.4171333711 1.3802299316 18 # ORCA AIMD Position Step 1880, t=1880.00 fs, E_Pot=-685.23533832 Hartree, Unit is Angstrom C -1.1017678345 -2.6887206169 2.4009589743 C -1.4557894354 -1.7593621172 3.0899235466 C -1.6413841093 -0.4295956112 3.3157672270 C -1.5714882932 0.7507313878 3.1653655901 C -1.3548701500 1.9016240463 2.4664113094 C -0.9039382245 2.6578616204 1.6443741590 C -0.3136933960 3.1512348743 0.5171653934 C 0.2357802437 3.3088543146 -0.5513773719 C 0.9078835993 3.0785225288 -1.7745277557 C 1.0228891985 2.4872562469 -2.8460819614 C 1.1008372956 1.3151271514 -3.5248958167 C 1.1772603827 0.1407148993 -3.8202964488 C 1.2970679879 -1.2244769401 -3.7055999914 C 1.2530174527 -2.2105670097 -2.9753821452 C 0.9298257302 -3.0350552488 -1.9768057644 C 0.5167168710 -3.4619287146 -0.9113864478 C -0.0404778827 -3.6704667076 0.3125249314 C -0.5333989802 -3.4224342198 1.3779827945 18 # ORCA AIMD Position Step 1881, t=1881.00 fs, E_Pot=-685.23532093 Hartree, Unit is Angstrom C -1.1042377729 -2.6941918101 2.3944296640 C -1.4593361620 -1.7578613499 3.0847266366 C -1.6410032473 -0.4307204963 3.3151327287 C -1.5647104529 0.7491484253 3.1570422532 C -1.3583320573 1.8992660954 2.4677733864 C -0.8983592864 2.6613218756 1.6437897826 C -0.3106031364 3.1479486964 0.5257081626 C 0.2404799754 3.3142475332 -0.5448123462 C 0.9096156683 3.0721232964 -1.7683258736 C 1.0278183547 2.4841059678 -2.8412740732 C 1.1062617804 1.3126733572 -3.5239040369 C 1.1758412292 0.1478603765 -3.8144735218 C 1.2904140988 -1.2195516494 -3.7086256970 C 1.2469111967 -2.2103729201 -2.9722746344 C 0.9305382574 -3.0335241791 -1.9820783812 C 0.5137504721 -3.4605697348 -0.9183470635 C -0.0414056442 -3.6656058236 0.3057125801 C -0.5384104776 -3.4270027573 1.3774743406 18 # ORCA AIMD Position Step 1882, t=1882.00 fs, E_Pot=-685.23513217 Hartree, Unit is Angstrom C -1.1063695066 -2.7001632179 2.3875745902 C -1.4628097321 -1.7563212733 3.0792165993 C -1.6406658385 -0.4337729949 3.3149361703 C -1.5581226856 0.7493484106 3.1482807121 C -1.3614887036 1.8969130959 2.4693678793 C -0.8928849913 2.6648089247 1.6430866781 C -0.3073806898 3.1448553098 0.5340119035 C 0.2463099576 3.3193913710 -0.5395637760 C 0.9098583878 3.0657630307 -1.7614116580 C 1.0327272136 2.4809851671 -2.8353224650 C 1.1118861675 1.3112226567 -3.5230152210 C 1.1747807748 0.1534862793 -3.8090264184 C 1.2835444672 -1.2147922311 -3.7105034689 C 1.2408743965 -2.2086227828 -2.9708779594 C 0.9309562281 -3.0327668702 -1.9862741879 C 0.5107830249 -3.4594559598 -0.9254292866 C -0.0418160307 -3.6606614464 0.2979360262 C -0.5441987329 -3.4309644587 1.3782325225 18 # ORCA AIMD Position Step 1883, t=1883.00 fs, E_Pot=-685.23505616 Hartree, Unit is Angstrom C -1.1083853628 -2.7061777178 2.3807959970 C -1.4660661983 -1.7551574264 3.0731614971 C -1.6403596447 -0.4383877672 3.3151102190 C -1.5518039167 0.7508292456 3.1392665578 C -1.3640715808 1.8950929522 2.4707032393 C -0.8878681154 2.6678621938 1.6429035699 C -0.3037500733 3.1421389560 0.5415460332 C 0.2531244881 3.3241937182 -0.5353784804 C 0.9086271733 3.0594903219 -1.7537635111 C 1.0376249288 2.4778517759 -2.8282784413 C 1.1176533498 1.3115423754 -3.5220041435 C 1.1741153804 0.1568454695 -3.8041454432 C 1.2764613300 -1.2104062330 -3.7110761691 C 1.2349679924 -2.2049860184 -2.9714919770 C 0.9310804687 -3.0328200067 -1.9894363383 C 0.5077607245 -3.4586427977 -0.9324384894 C -0.0419622545 -3.6555685947 0.2897100796 C -0.5504259731 -3.4345069486 1.3795702328 18 # ORCA AIMD Position Step 1884, t=1884.00 fs, E_Pot=-685.23544082 Hartree, Unit is Angstrom C -1.1104947893 -2.7118259284 2.3744691516 C -1.4689834444 -1.7547367758 3.0663776925 C -1.6400585821 -0.4439560111 3.3155526845 C -1.5458496047 0.7528514746 3.1302338660 C -1.3658709266 1.8942477973 2.4713862908 C -0.8835776677 2.6701443988 1.6437197712 C -0.2994569758 3.1399649216 0.5478228514 C 0.2607368692 3.3285697292 -0.5319379100 C 0.9059714253 3.0533533058 -1.7453962193 C 1.0425199631 2.4746709514 -2.8202099387 C 1.1235298457 1.3140517490 -3.5207345329 C 1.1738535364 0.1575741998 -3.7999500297 C 1.2691808884 -1.2064403257 -3.7103270170 C 1.2292022894 -2.1994597368 -2.9741324106 C 0.9309831379 -3.0335831545 -1.9918085872 C 0.5046117329 -3.4582051401 -0.9391340299 C -0.0421372661 -3.6502657267 0.2816340152 C -0.5567111993 -3.4378389548 1.3807168533 18 # ORCA AIMD Position Step 1885, t=1885.00 fs, E_Pot=-685.23637041 Hartree, Unit is Angstrom C -1.1128610425 -2.7168055829 2.3688864174 C -1.4714781855 -1.7553172718 3.0587609590 C -1.6397269716 -0.4497691116 3.3161408594 C -1.5403623932 0.7545899114 3.1214337471 C -1.3667648987 1.8946668556 2.4711817872 C -0.8801511701 2.6714986647 1.6457693668 C -0.2943199058 3.1384531520 0.5524909221 C 0.2689442736 3.3324485199 -0.5289106374 C 0.9019757718 3.0473972941 -1.7363719476 C 1.0474157942 2.4714289686 -2.8111877911 C 1.1295056935 1.3187096242 -3.5191902405 C 1.1739743149 0.1558099551 -3.7964666760 C 1.2617370497 -1.2027866745 -3.7083848385 C 1.2235425206 -2.1923788283 -2.9785305738 C 0.9307885452 -3.0348370186 -1.9937872927 C 0.5012604998 -3.4582236458 -0.9452654985 C -0.0426237461 -3.6447141361 0.2742863703 C -0.5626934447 -3.4411472261 1.3809520150 18 # ORCA AIMD Position Step 1886, t=1886.00 fs, E_Pot=-685.23759030 Hartree, Unit is Angstrom C -1.1155858467 -2.7209500659 2.3642285927 C -1.4735137859 -1.7570204473 3.0502987747 C -1.6393253051 -0.4551420630 3.3167452902 C -1.5354392223 0.7552801659 3.1130952206 C -1.3667304847 1.8964449561 2.4700401256 C -0.8775785186 2.6719598415 1.6490163526 C -0.2882600716 3.1376655345 0.5553910234 C 0.2775432294 3.3357821420 -0.5259814128 C 0.8967662989 3.0416581583 -1.7268163908 C 1.0523076083 2.4681489562 -2.8012701686 C 1.1355878608 1.3250167926 -3.5174769538 C 1.1744353035 0.1521833174 -3.7936338115 C 1.2541790398 -1.1992171934 -3.7055056282 C 1.2179244781 -2.1843553340 -2.9841914039 C 0.9306359377 -3.0362978228 -1.9958254942 C 0.4976505835 -3.4587616031 -0.9506275435 C -0.0436553315 -3.6389095838 0.2681472842 C -0.5680795066 -3.4445709043 1.3797009156 18 # ORCA AIMD Position Step 1887, t=1887.00 fs, E_Pot=-685.23869680 Hartree, Unit is Angstrom C -1.1186987073 -2.7242468311 2.3605427734 C -1.4751020770 -1.7598169874 3.0410700665 C -1.6388169997 -0.4595177985 3.3172437702 C -1.5311573492 0.7543338220 3.1053929152 C -1.3658427708 1.8994671008 2.4680966158 C -0.8757043825 2.6717438189 1.6531692475 C -0.2813117087 3.1376013782 0.5565783365 C 0.2863433502 3.3385529890 -0.5228697551 C 0.8905102437 3.0361559268 -1.7169237592 C 1.0571836577 2.4648821981 -2.7904991286 C 1.1417904093 1.3321529642 -3.5157864912 C 1.1751848402 0.1476907497 -3.7913273050 C 1.2465650979 -1.1954282552 -3.7020411985 C 1.2122716906 -2.1761859965 -2.9904796948 C 0.9306387474 -3.0376846071 -1.9983235456 C 0.4937657670 -3.4598434374 -0.9551164563 C -0.0453915180 -3.6328834926 0.2635410697 C -0.5726812738 -3.4481812227 1.3766061954 18 # ORCA AIMD Position Step 1888, t=1888.00 fs, E_Pot=-685.23942614 Hartree, Unit is Angstrom C -1.1221555513 -2.7268365547 2.3577379614 C -1.4763016840 -1.7635285896 3.0312364150 C -1.6381717276 -0.4625358980 3.3175306789 C -1.5275660776 0.7514113060 3.0984240926 C -1.3642607837 1.9034236011 2.4656482603 C -0.8742568693 2.6712051693 1.6577403247 C -0.2736111817 3.1382079291 0.5563047648 C 0.2951802465 3.3407788295 -0.5193413378 C 0.8834093167 3.0308915266 -1.7069497998 C 1.0620283580 2.4616900031 -2.7789064142 C 1.1481275042 1.3391818944 -3.5143417818 C 1.1761719978 0.1434928110 -3.7893999125 C 1.2389543226 -1.1911058549 -3.6983852282 C 1.2065122105 -2.1687220811 -2.9967304396 C 0.9308495688 -3.0387826612 -2.0015333475 C 0.4896442860 -3.4614393807 -0.9587686578 C -0.0479005331 -3.6266994396 0.2605979381 C -0.5764372511 -3.4519753091 1.3715663170 18 # ORCA AIMD Position Step 1889, t=1889.00 fs, E_Pot=-685.23976410 Hartree, Unit is Angstrom C -1.1258480912 -2.7289950364 2.3556002216 C -1.4772138336 -1.7678420121 3.0210305452 C -1.6373686320 -0.4640718755 3.3175228356 C -1.5246829720 0.7464527142 3.0922013864 C -1.3622028404 1.9078546516 2.4631106798 C -0.8728943502 2.6707809520 1.6621339962 C -0.2653709143 3.1393958269 0.5549705355 C 0.3039248610 3.3425125173 -0.5152186371 C 0.8756884542 3.0258477840 -1.6971896866 C 1.0668258535 2.4586202274 -2.7665305884 C 1.1546061963 1.3452510849 -3.5133412541 C 1.1773563227 0.1407111112 -3.7877191116 C 1.2313999556 -1.1860079223 -3.6949021869 C 1.2005918387 -2.1627244500 -3.0023642011 C 0.9312422225 -3.0394825620 -2.0055076805 C 0.4853800291 -3.4634625900 -0.9617624131 C -0.0511499816 -3.6204483695 0.2592343796 C -0.5794149047 -3.4558806664 1.3647384046 18 # ORCA AIMD Position Step 1890, t=1890.00 fs, E_Pot=-685.23983354 Hartree, Unit is Angstrom C -1.1296182538 -2.7310985524 2.3538212889 C -1.4779695365 -1.7723416324 3.0107337701 C -1.6363997201 -0.4642636875 3.3171681832 C -1.5224933806 0.7396887156 3.0866557565 C -1.3599070712 1.9122259434 2.4609435404 C -0.8712626191 2.6709151113 1.6657467497 C -0.2568594679 3.1410553087 0.5530857766 C 0.3124936127 3.3438407482 -0.5103971692 C 0.8675809363 3.0209997653 -1.6879480368 C 1.0715664622 2.4556681757 -2.7534547067 C 1.1612230674 1.3497507970 -3.5129081504 C 1.1787110919 0.1402692474 -3.7861901745 C 1.2239437787 -1.1800386551 -3.6918592774 C 1.1944819121 -2.1587386453 -3.0069802584 C 0.9317129057 -3.0397927372 -2.0100975538 C 0.4811121886 -3.4657791184 -0.9643872522 C -0.0549978460 -3.6142433804 0.2591354537 C -0.5818120682 -3.4597611270 1.3565393938 18 # ORCA AIMD Position Step 1891, t=1891.00 fs, E_Pot=-685.23974585 Hartree, Unit is Angstrom C -1.1332823529 -2.7335723393 2.3520436373 C -1.4787158661 -1.7765543511 3.0006528282 C -1.6352711870 -0.4635046847 3.3164489562 C -1.5209533527 0.7316202932 3.0816498343 C -1.3575844269 1.9160223414 2.4595642487 C -0.8690559646 2.6719745252 1.6680684954 C -0.2483802105 3.1430705008 0.5512282069 C 0.3208533462 3.3448760870 -0.5048568800 C 0.8593119215 3.0163307521 -1.6794978048 C 1.0762527877 2.4527542663 -2.7398379391 C 1.1679620445 1.3524075065 -3.5130614999 C 1.1802240512 0.1427646755 -3.7847703725 C 1.2166136300 -1.1732972801 -3.6893707002 C 1.1881818393 -2.1569954383 -3.0104193020 C 0.9321027204 -3.0398206626 -2.0150039772 C 0.4769976572 -3.4682300057 -0.9669771388 C -0.0591950873 -3.6082140965 0.2597656054 C -0.5839354446 -3.4634393176 1.3476032036 18 # ORCA AIMD Position Step 1892, t=1892.00 fs, E_Pot=-685.23950943 Hartree, Unit is Angstrom C -1.1366708775 -2.7368111380 2.3499324450 C -1.4795882050 -1.7800305726 2.9910736851 C -1.6340077759 -0.4623917280 3.3153816869 C -1.5199934688 0.7229556967 3.0770012793 C -1.3553724329 1.9188477831 2.4592540444 C -0.8660837144 2.6741675332 1.6688013984 C -0.2402322511 3.1453373953 0.5499648079 C 0.3290269206 3.3457471943 -0.4986673684 C 0.8510752226 3.0118372247 -1.6720445483 C 1.0809022175 2.4497312297 -2.7259147671 C 1.1747969470 1.3533170071 -3.5137096054 C 1.1818955040 0.1483947909 -3.7834699350 C 1.2094214822 -1.1660715547 -3.6873895228 C 1.1817219165 -2.1573754502 -3.0127835998 C 0.9322234305 -3.0397538443 -2.0198333965 C 0.4731851516 -3.4706577072 -0.9698474872 C -0.0634157062 -3.6024948805 0.2604278461 C -0.5861547911 -3.4667277204 1.3386956232 18 # ORCA AIMD Position Step 1893, t=1893.00 fs, E_Pot=-685.23911661 Hartree, Unit is Angstrom C -1.1396568338 -2.7411083260 2.3472321961 C -1.4806918731 -1.7824137729 2.9822218521 C -1.6326460478 -0.4616465674 3.3140116162 C -1.5195290200 0.7145238491 3.0725032088 C -1.3532986076 1.9204944851 2.4601005442 C -0.8623012653 2.6774971546 1.6679008961 C -0.2326946752 3.1477709245 0.5498234744 C 0.3370800830 3.3465835944 -0.4919739534 C 0.8430243045 3.0075503315 -1.6656859397 C 1.0855505766 2.4463786701 -2.7120142794 C 1.1816957925 1.3529406772 -3.5146496249 C 1.1837330017 0.1569157039 -3.7823553307 C 1.2023677008 -1.1587673214 -3.6857339453 C 1.1751494599 -2.1594720776 -3.0143776520 C 0.9318957346 -3.0398054270 -2.0241934717 C 0.4697899612 -3.4729293681 -0.9732362078 C -0.0672970554 -3.5972146087 0.2603518151 C -0.5888547212 -3.4694555340 1.3306102934 18 # ORCA AIMD Position Step 1894, t=1894.00 fs, E_Pot=-685.23859817 Hartree, Unit is Angstrom C -1.1421959846 -2.7465692254 2.3438383658 C -1.4820714821 -1.7835408381 2.9742097040 C -1.6312315759 -0.4619794204 3.3124014844 C -1.5194720954 0.7071409990 3.0679625530 C -1.3512701940 1.9209863523 2.4619675421 C -0.8578280943 2.6817429810 1.6656053772 C -0.2259867758 3.1503188156 0.5512200956 C 0.3450990922 3.3475036718 -0.4849578426 C 0.8352659715 3.0035278443 -1.6604194505 C 1.0902481511 2.4424494902 -2.6985146483 C 1.1886273380 1.3520480348 -3.5155954369 C 1.1857461688 0.1676568521 -3.7815455935 C 1.1954447340 -1.1518306757 -3.6841390523 C 1.1685227736 -2.1626729273 -3.0156393901 C 0.9309754600 -3.0401825274 -2.0277575939 C 0.4668799692 -3.4749544732 -0.9772730955 C -0.0705146444 -3.5924811617 0.2588503432 C -0.5923517348 -3.4715071471 1.3240020066 18 # ORCA AIMD Position Step 1895, t=1895.00 fs, E_Pot=-685.23811382 Hartree, Unit is Angstrom C -1.1443383896 -2.7530843822 2.3398160139 C -1.4837037897 -1.7834721621 2.9670220516 C -1.6298088169 -0.4639500553 3.3106067072 C -1.5197452224 0.7014738522 3.0632240162 C -1.3490977834 1.9205415575 2.4645468913 C -0.8529181860 2.6865106178 1.6623841903 C -0.2202440012 3.1529674769 0.5544137641 C 0.3531657586 3.3486006838 -0.4777959445 C 0.8278619898 2.9998515727 -1.6561457145 C 1.0950546680 2.4377018027 -2.6858091627 C 1.1955669917 1.3516268963 -3.5162076834 C 1.1879409912 0.1795916494 -3.7812047883 C 1.1886418975 -1.1456403413 -3.6823265475 C 1.1618980405 -2.1663092692 -3.0170316884 C 0.9293790747 -3.0410389560 -2.0303331425 C 0.4644692987 -3.4766955805 -0.9819631581 C -0.0728577799 -3.5883693329 0.2554671293 C -0.5968224643 -3.4728413089 1.3192459925 18 # ORCA AIMD Position Step 1896, t=1896.00 fs, E_Pot=-685.23781888 Hartree, Unit is Angstrom C -1.1462218225 -2.7603432882 2.3353942097 C -1.4855020854 -1.7824855192 2.9605260310 C -1.6284128240 -0.4678304202 3.3086615208 C -1.5202911903 0.6979082227 3.0582079312 C -1.3465472347 1.9195050121 2.4674188215 C -0.8479078665 2.6913055009 1.6588513724 C -0.2154981792 3.1557504426 0.5594730823 C 0.3613298283 3.3499353947 -0.4706184138 C 0.8208389336 2.9966142724 -1.6527063791 C 1.1000298213 2.4319468624 -2.6742480358 C 1.2025006311 1.3527258019 -3.5161498569 C 1.1903133749 0.1914931688 -3.7815162567 C 1.1819506572 -1.1404463881 -3.6800619273 C 1.1553220503 -2.1697738247 -3.0189507226 C 0.9270990622 -3.0424438684 -2.0319084420 C 0.4625136923 -3.4781752635 -0.9871826728 C -0.0742791307 -3.5849121231 0.2500918128 C -0.6022544623 -3.4735061806 1.3163309337 18 # ORCA AIMD Position Step 1897, t=1897.00 fs, E_Pot=-685.23783826 Hartree, Unit is Angstrom C -1.1480449843 -2.7678975086 2.3309180718 C -1.4873392460 -1.7810177899 2.9545107230 C -1.6270622069 -0.4735289068 3.3065609186 C -1.5210818030 0.6964799650 3.0529182207 C -1.3433896925 1.9182594510 2.4701531915 C -0.8431577380 2.6956227811 1.6556635248 C -0.2116718772 3.1587443064 0.5662662982 C 0.3695912523 3.3515304673 -0.4634821979 C 0.8142040698 2.9939020081 -1.6499235219 C 1.1052154785 2.4250939627 -2.6640789957 C 1.2094261934 1.3562359383 -3.5151536132 C 1.1928503436 0.2021636112 -3.7826484620 C 1.1753709447 -1.1363361079 -3.6771898784 C 1.1488251822 -2.1726173833 -3.0216607399 C 0.9242067015 -3.0443602788 -2.0326708941 C 0.4609179543 -3.4794725175 -0.9926945353 C -0.0749102387 -3.5821050855 0.2429814421 C -0.6084391097 -3.4736298953 1.3148557093 18 # ORCA AIMD Position Step 1898, t=1898.00 fs, E_Pot=-685.23813759 Hartree, Unit is Angstrom C -1.1500286167 -2.7752529833 2.3267801473 C -1.4890767093 -1.7795743929 2.9487394580 C -1.6257596801 -0.4806027237 3.3042603831 C -1.5221146300 0.6968863598 3.0474379589 C -1.3394484053 1.9171445583 2.4723852145 C -0.8389941876 2.6990268623 1.6534236446 C -0.2085948528 3.1620587041 0.5744896828 C 0.3778969009 3.3533708267 -0.4563693679 C 0.8079619262 2.9917761891 -1.6476390562 C 1.1106237755 2.4171899177 -2.6553989917 C 1.2163510510 1.3626540788 -3.5130897944 C 1.1955317631 0.2106919528 -3.7847063602 C 1.1689130312 -1.1332346558 -3.6736540068 C 1.1424183790 -2.1746044500 -3.0252571345 C 0.9208459178 -3.0466414005 -2.0329941491 C 0.4595467840 -3.4807127882 -0.9981760129 C -0.0750260542 -3.5799164886 0.2346886832 C -0.6150187481 -3.4733957903 1.3141253614 18 # ORCA AIMD Position Step 1899, t=1899.00 fs, E_Pot=-685.23848798 Hartree, Unit is Angstrom C -1.1523740626 -2.7819652492 2.3233390156 C -1.4905915387 -1.7786356770 2.9430025203 C -1.6244970697 -0.4883514229 3.3016821856 C -1.5234051012 0.6985757401 3.0419042671 C -1.3346277607 1.9163949111 2.4738804240 C -0.8356662346 2.7012104202 1.6526011603 C -0.2060332013 3.1658175246 0.5837258383 C 0.3861524204 3.3554091020 -0.4492096940 C 0.8021238914 2.9902608955 -1.6457396018 C 1.1162277420 2.4084406604 -2.6481172193 C 1.2232896996 1.3719068568 -3.5100232831 C 1.1983356848 0.2166540422 -3.7876934851 C 1.1625966098 -1.1309243653 -3.6694981716 C 1.1360928325 -2.1757237340 -3.0296669617 C 0.9172091097 -3.0490559611 -2.0333844317 C 0.4582484358 -3.4820463707 -1.0032680640 C -0.0749809982 -3.5783034192 0.2259274820 C -0.6215666957 -3.4730050881 1.3133133111 18 # ORCA AIMD Position Step 1900, t=1900.00 fs, E_Pot=-685.23851365 Hartree, Unit is Angstrom C -1.1552271618 -2.7877199352 2.3208531767 C -1.4917983022 -1.7785770957 2.9371528034 C -1.6232621902 -0.4959548055 3.2987355099 C -1.5249748758 0.7008721459 3.0364777631 C -1.3289277345 1.9161016665 2.4745600062 C -0.8333096428 2.7020317341 1.6534746008 C -0.2037315649 3.1701413936 0.5935222261 C 0.3942416979 3.3575735008 -0.4419136493 C 0.7967134091 2.9893435867 -1.6441577383 C 1.1219587174 2.3992092997 -2.6419531016 C 1.2302596793 1.3833124287 -3.5062368970 C 1.2012464475 0.2201727667 -3.7914964635 C 1.1564489921 -1.1290752765 -3.6648547491 C 1.1298246862 -2.1761601568 -3.0346789910 C 0.9135006874 -3.0513341071 -2.0343909186 C 0.4568804204 -3.4836215236 -1.0076409868 C -0.0751368287 -3.5772231903 0.2174294202 C -0.6276759397 -3.4726387862 1.3116337299 18 # ORCA AIMD Position Step 1901, t=1901.00 fs, E_Pot=-685.23795896 Hartree, Unit is Angstrom C -1.1586543117 -2.7923825028 2.3194312528 C -1.4926608034 -1.7796173378 2.9311270313 C -1.6220435786 -0.5026131744 3.2953296099 C -1.5268425484 0.7030996317 3.0313126787 C -1.3224430038 1.9161983021 2.4745089325 C -0.8319316157 2.7015281581 1.6561025721 C -0.2014514875 3.1751298101 0.6034642713 C 0.4020501805 3.3597776380 -0.4344024701 C 0.7917628372 2.9889847159 -1.6428563209 C 1.1277140092 2.3899871570 -2.6364656462 C 1.2372819942 1.3957110680 -3.5022027404 C 1.2042591003 0.2218147498 -3.7959063148 C 1.1505006699 -1.1272887009 -3.6599186172 C 1.1235797125 -2.1762326563 -3.0400000493 C 0.9098927383 -3.0532282317 -2.0364944273 C 0.4553431514 -3.4855520762 -1.0110702173 C -0.0758080085 -3.5766425920 0.2098287794 C -0.6330301975 -3.4724246484 1.3084789747 18 # ORCA AIMD Position Step 1902, t=1902.00 fs, E_Pot=-685.23691517 Hartree, Unit is Angstrom C -1.1626329876 -2.7960129138 2.3190135150 C -1.4931945065 -1.7817953493 2.9249505838 C -1.6208325353 -0.5076583717 3.2913851803 C -1.5290181816 0.7046748077 3.0265350592 C -1.3153508502 1.9164721010 2.4739594336 C -0.8314100373 2.6999071845 1.6603292250 C -0.1989998230 3.1808519986 0.6132224295 C 0.4094750403 3.3619287264 -0.4266270636 C 0.7873090865 2.9891336861 -1.6417985501 C 1.1333716367 2.3813378056 -2.6311199179 C 1.2443813781 1.4077072025 -3.4985135293 C 1.2073788389 0.2223849237 -3.8006633629 C 1.1447817003 -1.1251569477 -3.6549088627 C 1.1173221998 -2.1763063199 -3.0453254158 C 0.9064842387 -3.0545713495 -2.0400012465 C 0.4536076977 -3.4878892726 -1.0135027253 C -0.0772254381 -3.5765422673 0.2035899788 C -0.6374478190 -3.4724192339 1.3035014790 18 # ORCA AIMD Position Step 1903, t=1903.00 fs, E_Pot=-685.23582991 Hartree, Unit is Angstrom C -1.1670605336 -2.7988464337 2.3193831109 C -1.4934616157 -1.7849726017 2.9187319291 C -1.6196261201 -0.5106268660 3.2868364933 C -1.5314997234 0.7051617274 3.0222347226 C -1.3078895209 1.9165938344 2.4732588481 C -0.8315183034 2.6975182395 1.6658183957 C -0.1962376804 3.1873421245 0.6225711118 C 0.4164345108 3.3639377651 -0.4185729916 C 0.7833833654 2.9897471996 -1.6409287561 C 1.1388102701 2.3738179018 -2.6253703224 C 1.2515846647 1.4179340022 -3.4957813844 C 1.2106182965 0.2227165111 -3.8055085151 C 1.1393184583 -1.1223322800 -3.6500293569 C 1.1110226837 -2.1766970001 -3.0504075672 C 0.9032757142 -3.0553179863 -2.0449743170 C 0.4517317534 -3.4906057605 -1.0150872381 C -0.0795177708 -3.5769195256 0.1989689639 C -0.6408950733 -3.4726051509 1.2966432666 18 # ORCA AIMD Position Step 1904, t=1904.00 fs, E_Pot=-685.23522904 Hartree, Unit is Angstrom C -1.1717704918 -2.8012480140 2.3202049528 C -1.4935605891 -1.7888564847 2.9126469595 C -1.6184250417 -0.5113017193 3.2816388307 C -1.5342740363 0.7043015499 3.0184649055 C -1.3003343767 1.9161665618 2.4728188492 C -0.8319564155 2.6948067821 1.6721085491 C -0.1930815194 3.1946000143 0.6313834103 C 0.4228629541 3.3657275634 -0.4102569963 C 0.7800104417 2.9908022824 -1.6401567576 C 1.1439262892 2.3678844443 -2.6187678806 C 1.2589137755 1.4252734331 -3.4945289591 C 1.2139917779 0.2235199883 -3.8102205389 C 1.1341341241 -1.1185960389 -3.6454325223 C 1.1046660682 -2.1775871527 -3.0551121798 C 0.9001703748 -3.0555569411 -2.0512139129 C 0.4498483055 -3.4935975509 -1.0161576858 C -0.0826979737 -3.5777878817 0.1959947593 C -0.6434829840 -3.4729031411 1.2881278304 18 # ORCA AIMD Position Step 1905, t=1905.00 fs, E_Pot=-685.23543759 Hartree, Unit is Angstrom C -1.1765606675 -2.8036491924 2.3210780972 C -1.4936107651 -1.7930422304 2.9069188706 C -1.6172377798 -0.5097368214 3.2757734441 C -1.5373131702 0.7020335085 3.0152412209 C -1.2929666662 1.9147870554 2.4730575531 C -0.8323971364 2.6922542239 1.6786894122 C -0.1895016645 3.2025911008 0.6396138453 C 0.4287091464 3.3672387360 -0.4017282527 C 0.7772053750 2.9923004928 -1.6393508858 C 1.1486513581 2.3638097106 -2.6110612209 C 1.2663761518 1.4290137117 -3.4950888512 C 1.2175097508 0.2252962562 -3.8146382131 C 1.1292467527 -1.1139039481 -3.6411980160 C 1.0982586623 -2.1789737531 -3.0594418829 C 0.8969972362 -3.0554947903 -2.0583017885 C 0.4481402094 -3.4967043307 -1.0171658787 C -0.0866583206 -3.5791759147 0.1944606485 C -0.6454465834 -3.4731907266 1.2784304573 18 # ORCA AIMD Position Step 1906, t=1906.00 fs, E_Pot=-685.23635014 Hartree, Unit is Angstrom C -1.1812246557 -2.8064726880 2.3216006888 C -1.4937342922 -1.7970761648 2.9017835456 C -1.6160812861 -0.5062700999 3.2692588811 C -1.5405734731 0.6985135308 3.0125417482 C -1.2860351297 1.9121209090 2.4743264319 C -0.8325388190 2.6903024733 1.6850860746 C -0.1855156193 3.2112501312 0.6472835294 C 0.4339386259 3.3684356546 -0.3930708068 C 0.7749683290 2.9942714404 -1.6383379762 C 1.1529652284 2.3616194527 -2.6022682741 C 1.2739563345 1.4289456725 -3.4975273289 C 1.2211741214 0.2282831017 -3.8186725766 C 1.1246705182 -1.1083972462 -3.6373300784 C 1.0918292120 -2.1806598200 -3.0635300234 C 0.8935506417 -3.0554136787 -2.0656860601 C 0.4467964129 -3.4997413651 -1.0185866170 C -0.0911712600 -3.5811239024 0.1939318930 C -0.6471178033 -3.4733246291 1.2682266318 18 # ORCA AIMD Position Step 1907, t=1907.00 fs, E_Pot=-685.23748550 Hartree, Unit is Angstrom C -1.1855893809 -2.8100519159 2.3214376728 C -1.4940333736 -1.8005366220 2.8974444944 C -1.6149831619 -0.5015151766 3.2621562461 C -1.5439973736 0.6941166246 3.0103064489 C -1.2797118243 1.9079810955 2.4768346233 C -0.8321570229 2.6892742052 1.6909501796 C -0.1811831073 3.2204873216 0.6544734725 C 0.4385420045 3.3693092070 -0.3844076618 C 0.7732833134 2.9967690002 -1.6369102094 C 1.1569015119 2.3610853517 -2.5926858833 C 1.2816178346 1.4253938772 -3.5016207892 C 1.2249734768 0.2324238201 -3.8223137469 C 1.1204141201 -1.1023661939 -3.6337720324 C 1.0854230771 -2.1822987300 -3.0676022111 C 0.8896329614 -3.0556140510 -2.0727953035 C 0.4459698117 -3.5025373502 -1.0208194516 C -0.0959123783 -3.5836804608 0.1937878693 C -0.6488840531 -3.4731618431 1.2583086025 18 # ORCA AIMD Position Step 1908, t=1908.00 fs, E_Pot=-685.23824161 Hartree, Unit is Angstrom C -1.1895464186 -2.8145595292 2.3203792981 C -1.4945699801 -1.8031211554 2.8940269811 C -1.6139803355 -0.4963101375 3.2545689150 C -1.5475200795 0.6894042786 3.0084421005 C -1.2740573009 1.9023892781 2.4805955854 C -0.8311404982 2.6893103212 1.6961251999 C -0.1765981583 3.2301996186 0.6613205453 C 0.4425418663 3.3698760583 -0.3758981739 C 0.7721196886 2.9998603067 -1.6348449477 C 1.1605408543 2.3617813386 -2.5828236390 C 1.2893135080 1.4191672193 -3.5068932170 C 1.2288825824 0.2373583471 -3.8256347701 C 1.1164792518 -1.0961807714 -3.6304342062 C 1.0790889716 -2.1834771956 -3.0719147852 C 0.8850931548 -3.0563527478 -2.0791551287 C 0.4457446009 -3.5049673854 -1.0241149022 C -0.1005094750 -3.5868954736 0.1933165101 C -0.6511323642 -3.4725825949 1.2494625475 18 # ORCA AIMD Position Step 1909, t=1909.00 fs, E_Pot=-685.23824066 Hartree, Unit is Angstrom C -1.1930718193 -2.8199642460 2.3183766230 C -1.4953525332 -1.8047126609 2.8915473262 C -1.6131169617 -0.4916140518 3.2466325784 C -1.5510793774 0.6850417026 3.0068387908 C -1.2690102088 1.8955977947 2.4854169656 C -0.8295001229 2.6903488871 1.7006675151 C -0.1718762278 3.2402833872 0.6680035783 C 0.4459921093 3.3701728886 -0.3677267313 C 0.7714428082 3.0036064478 -1.6319385974 C 1.1639894632 2.3631881153 -2.5732831174 C 1.2969997970 1.4114374164 -3.5127042095 C 1.2328631966 0.2424541497 -3.8287850544 C 1.1128614774 -1.0902110747 -3.6272270766 C 1.0728670941 -2.1838122569 -3.0766876709 C 0.8798525877 -3.0577917378 -2.0844805827 C 0.4461217327 -3.5069744427 -1.0285374879 C -0.1046174000 -3.5908101151 0.1918560643 C -0.6541777090 -3.4715124718 1.2423205302 18 # ORCA AIMD Position Step 1910, t=1910.00 fs, E_Pot=-685.23755266 Hartree, Unit is Angstrom C -1.1962283151 -2.8260318924 2.3155457797 C -1.4963372342 -1.8053951116 2.8899103973 C -1.6124382947 -0.4883716019 3.2384934465 C -1.5546270195 0.6816777534 3.0053966333 C -1.2644053453 1.8880585684 2.4909358779 C -0.8273423935 2.6921614140 1.7048030914 C -0.1671462092 3.2506387594 0.6747359852 C 0.4489661552 3.3702530558 -0.3600764760 C 0.7712331014 3.0080347729 -1.6280569037 C 1.1673531870 2.3647950769 -2.5646409120 C 1.3046462229 1.4035748363 -3.5183440760 C 1.2368661938 0.2468891643 -3.8319699907 C 1.1095538649 -1.0847528916 -3.6240914890 C 1.0667777370 -2.1830475115 -3.0820397899 C 0.8739178123 -3.0599591929 -2.0887364027 C 0.4470185570 -3.5085777588 -1.0339611016 C -0.1079923847 -3.5954461251 0.1889370812 C -0.6581945761 -3.4699393728 1.2372279671 18 # ORCA AIMD Position Step 1911, t=1911.00 fs, E_Pot=-685.23663597 Hartree, Unit is Angstrom C -1.1991498078 -2.8323684835 2.3121423524 C -1.4974390045 -1.8054326636 2.8889275892 C -1.6119856948 -0.4873468048 3.2302850759 C -1.5581382012 0.6797950633 3.0040557639 C -1.2600131055 1.8803590752 2.4966901598 C -0.8248278328 2.6944204936 1.7088569791 C -0.1625353996 3.2611745935 0.6817366974 C 0.4515431367 3.3701768576 -0.3531089326 C 0.7715054643 3.0131086295 -1.6231797927 C 1.1707056133 2.3661983699 -2.5573323464 C 1.3122377237 1.3969363054 -3.5231405743 C 1.2408375134 0.2498058105 -3.8354108825 C 1.1065503220 -1.0799909691 -3.6210171451 C 1.0608173517 -2.1811038628 -3.0879597746 C 0.8673813501 -3.0627391594 -2.0921508893 C 0.4482799406 -3.5098725192 -1.0400861116 C -0.1105505654 -3.6007939156 0.1843957815 C -0.6631687557 -3.4679245311 1.2341555929 18 # ORCA AIMD Position Step 1912, t=1912.00 fs, E_Pot=-685.23599917 Hartree, Unit is Angstrom C -1.2020116849 -2.8384955099 2.3085102292 C -1.4985530585 -1.8052088911 2.8883570017 C -1.6117897852 -0.4889735731 3.2221060216 C -1.5616182362 0.6795767027 3.0028221067 C -1.2555863793 1.8731366218 2.5021983590 C -0.8221192669 2.6967859261 1.7131597857 C -0.1581580587 3.2718032481 0.6892064374 C 0.4537859543 3.3700064330 -0.3469304955 C 0.7723235482 3.0187080921 -1.6174343834 C 1.1740676689 2.3671514068 -2.5515933910 C 1.3197657662 1.3926274467 -3.5265463825 C 1.2447293853 0.2505311998 -3.8392905071 C 1.1038486458 -1.0759855890 -3.6180522878 C 1.0549589539 -2.1781078871 -3.0942960473 C 0.8604090116 -3.0658858113 -2.0951803291 C 0.4496987224 -3.5110141605 -1.0464824572 C -0.1123803284 -3.6068055224 0.1784004629 C -0.6688949602 -3.4656015826 1.2327015680 18 # ORCA AIMD Position Step 1913, t=1913.00 fs, E_Pot=-685.23585001 Hartree, Unit is Angstrom C -1.2049943666 -2.8439422423 2.3050130528 C -1.4995773592 -1.8051487708 2.8879490833 C -1.6118689106 -0.4932573733 3.2140085983 C -1.5650975286 0.6808326609 3.0017728918 C -1.2509098106 1.8669806935 2.5070438571 C -0.8193418949 2.6989817743 1.7179723701 C -0.1540986558 3.2824413969 0.6972887468 C 0.4557258748 3.3697979420 -0.3415736394 C 0.7737968823 3.0246305670 -1.6110889748 C 1.1774015483 2.3675828913 -2.5474432437 C 1.3272127434 1.3912810727 -3.5282143855 C 1.2485138559 0.2487880850 -3.8436936331 C 1.1014526812 -1.0726767998 -3.6153041096 C 1.0491577045 -2.1743726529 -3.1007809246 C 0.8532164130 -3.0690658651 -2.0984311993 C 0.4510441878 -3.5121965334 -1.0526504618 C -0.1137143763 -3.6133951997 0.1714025263 C -0.6750199215 -3.4631602563 1.2321834494 18 # ORCA AIMD Position Step 1914, t=1914.00 fs, E_Pot=-685.23600281 Hartree, Unit is Angstrom C -1.2082552291 -2.8483156291 2.3019832337 C -1.5004278807 -1.8056652203 2.8874778703 C -1.6122318300 -0.4997970109 3.2060118527 C -1.5686238394 0.6830532083 3.0010367128 C -1.2458238076 1.8623687543 2.5109158289 C -0.8165595335 2.7008353767 1.7234414748 C -0.1504082236 3.2930056788 0.7060565450 C 0.4573519366 3.3695994571 -0.3369768076 C 0.7760682858 3.0306102591 -1.6045267931 C 1.1806196163 2.3675698336 -2.5447171787 C 1.3345392468 1.3929529723 -3.5280254593 C 1.2521957536 0.2448272278 -3.8485792191 C 1.0993714442 -1.0699314797 -3.6129197708 C 1.0433586120 -2.1703484540 -3.1070732380 C 0.8460260079 -3.0719241808 -2.1025333864 C 0.4520982466 -3.5136100170 -1.0581111736 C -0.1148570359 -3.6204532370 0.1640002562 C -0.6811221488 -3.4608162713 1.2317926643 18 # ORCA AIMD Position Step 1915, t=1915.00 fs, E_Pot=-685.23612261 Hartree, Unit is Angstrom C -1.2118914793 -2.8513828608 2.2996390599 C -1.5010571994 -1.8070831122 2.8867828559 C -1.6128797903 -0.5078674751 3.1981068983 C -1.5722460344 0.6855143333 3.0007621641 C -1.2402556758 1.8595798777 2.5136634451 C -0.8137562486 2.7023200437 1.7295686332 C -0.1470946175 3.3034133740 0.7154980954 C 0.4586092790 3.3694482153 -0.3329926681 C 0.7792887966 3.0363553917 -1.5981766074 C 1.1836056232 2.3672973972 -2.5431221119 C 1.3416837465 1.3971464516 -3.5260777409 C 1.2558162278 0.2394004668 -3.8537820657 C 1.0976165854 -1.0675683853 -3.6110681801 C 1.0375028633 -2.1665569067 -3.1128127200 C 0.8390223078 -3.0741516836 -2.1080107471 C 0.4526946439 -3.5154043402 -1.0625038349 C -0.1161262621 -3.6278578888 0.1568244489 C -0.6867952142 -3.4587741293 1.2307561732 18 # ORCA AIMD Position Step 1916, t=1916.00 fs, E_Pot=-685.23602521 Hartree, Unit is Angstrom C -1.2159223495 -2.8531085926 2.2980439430 C -1.5014602784 -1.8096030842 2.8857831868 C -1.6138102262 -0.5165782518 3.1902766587 C -1.5759970557 0.6874544094 3.0010741912 C -1.2342289025 1.8586533489 2.5153104235 C -0.8108420732 2.7035515162 1.7362211342 C -0.1441203092 3.3135900141 0.7255181126 C 0.4594082995 3.3693685949 -0.3294086865 C 0.7835911574 3.0415940555 -1.5924381043 C 1.1862399564 2.3670055946 -2.5423048113 C 1.3485733577 1.4029854956 -3.5226330545 C 1.2594441394 0.2335890250 -3.8590531450 C 1.0961996148 -1.0654096737 -3.6099097895 C 1.0315352931 -2.1634964607 -3.1176833197 C 0.8323081672 -3.0755542623 -2.1151546850 C 0.4527502158 -3.5176506017 -1.0656777255 C -0.1177949968 -3.6354946214 0.1504205180 C -0.6917212694 -3.4571912884 1.2284749963 18 # ORCA AIMD Position Step 1917, t=1917.00 fs, E_Pot=-685.23577081 Hartree, Unit is Angstrom C -1.2202827562 -2.8536623652 2.2970865009 C -1.5016746929 -1.8132806593 2.8844846927 C -1.6150208282 -0.5250299951 3.1825106052 C -1.5798797338 0.6882298599 3.0020417441 C -1.2278615869 1.8593821929 2.5160464012 C -0.8076697226 2.7047636774 1.7431635846 C -0.1414057518 3.3234746224 0.7359449701 C 0.4596400297 3.3693717933 -0.3259819459 C 0.7890677758 3.0461099083 -1.5876165295 C 1.1884205917 2.3669419603 -2.5419139400 C 1.3551377364 1.4094405745 -3.5180430894 C 1.2631600880 0.2285696015 -3.8641123258 C 1.0951290059 -1.0633287525 -3.6095696087 C 1.0254133234 -2.1615488942 -3.1214685118 C 0.8258818844 -3.0760961019 -2.1239489063 C 0.4522785470 -3.5203207930 -1.0677369910 C -0.1200545497 -3.6432681106 0.1451749742 C -0.6957144395 -3.4561565756 1.2246054149 18 # ORCA AIMD Position Step 1918, t=1918.00 fs, E_Pot=-685.23554030 Hartree, Unit is Angstrom C -1.2248319971 -2.8533926519 2.2964943757 C -1.5017756886 -1.8180213053 2.8829757372 C -1.6165111028 -0.5324436670 3.1748128550 C -1.5838585496 0.6874172590 3.0036620381 C -1.2213505460 1.8613499243 2.5161912229 C -0.8040635031 2.7062634152 1.7501064527 C -0.1388362912 3.3330237457 0.7465421638 C 0.4591944982 3.3694571304 -0.3224782637 C 0.7957551459 3.0497638089 -1.5838807174 C 1.1900774482 2.3673255760 -2.5416462906 C 1.3613191660 1.4155294917 -3.5126805360 C 1.2670399207 0.2254004814 -3.8686936579 C 1.0944082255 -1.0612842708 -3.6101168182 C 1.0191164549 -2.1609016050 -3.1240915978 C 0.8196404327 -3.0759099904 -2.1340617507 C 0.4513786525 -3.5232939445 -1.0690216989 C -0.1229951138 -3.6511076122 0.1412778941 C -0.6987334787 -3.4556854439 1.2190833637 18 # ORCA AIMD Position Step 1919, t=1919.00 fs, E_Pot=-685.23550182 Hartree, Unit is Angstrom C -1.2293758991 -2.8527736142 2.2958800594 C -1.5018663123 -1.8235941596 2.8814121171 C -1.6182825013 -0.5382485586 3.1672046811 C -1.5878606094 0.6848549474 3.0058621949 C -1.2149405657 1.8640088675 2.5161351746 C -0.7998547547 2.7083686097 1.7567656559 C -0.1362730635 3.3422136041 0.7570255240 C 0.4579771655 3.3696155671 -0.3186999178 C 0.8036287494 3.0525007032 -1.5812521459 C 1.1911791235 2.3683231817 -2.5412763137 C 1.3670782826 1.4204484362 -3.5068896334 C 1.2711411125 0.2248824573 -3.8725731062 C 1.0940347165 -1.0593374819 -3.6115539670 C 1.0126540993 -2.1615041807 -3.1256343092 C 0.8134047854 -3.0752751057 -2.1449019942 C 0.4502049475 -3.5263823309 -1.0700381653 C -0.1266016783 -3.6589687179 0.1387161462 C -0.7008688955 -3.4557300950 1.2120997781 18 # ORCA AIMD Position Step 1920, t=1920.00 fs, E_Pot=-685.23574637 Hartree, Unit is Angstrom C -1.2336949599 -2.8523372119 2.2947980468 C -1.5020649165 -1.8296603341 2.8799936318 C -1.6203364249 -0.5421489379 3.1597228204 C -1.5917834295 0.6806528098 3.0085117726 C -1.2088864629 1.8667743654 2.5162702232 C -0.7949204352 2.7113441429 1.7629254627 C -0.1335629502 3.3510401574 0.7670825036 C 0.4559309525 3.3698318429 -0.3145294479 C 0.8125993970 3.0543476302 -1.5795955179 C 1.1917338320 2.3700346329 -2.5406712310 C 1.3723956855 1.4236484004 -3.5009490144 C 1.2754919116 0.2274635979 -3.8755798821 C 1.0940012215 -1.0576204166 -3.6138256212 C 1.0060689150 -2.1630655889 -3.1263348006 C 0.8069599069 -3.0745745815 -2.1557209517 C 0.4489217668 -3.5293758107 -1.0713399608 C -0.1307532227 -3.6668313176 0.1372722647 C -0.7023209139 -3.4561947147 1.2040580645 18 # ORCA AIMD Position Step 1921, t=1921.00 fs, E_Pot=-685.23628228 Hartree, Unit is Angstrom C -1.2375799260 -2.8525861620 2.2928219806 C -1.5024883016 -1.8358275468 2.8789264866 C -1.6226741430 -0.5441521716 3.1524182390 C -1.5955053318 0.6751705801 3.0114388800 C -1.2034075176 1.8691331531 2.5169147894 C -0.7892160420 2.7153326773 1.7684936060 C -0.1305581908 3.3595177504 0.7764080147 C 0.4530495459 3.3700881134 -0.3099450328 C 0.8225183576 3.0554061388 -1.5786408252 C 1.1917893642 2.3724847906 -2.5397975248 C 1.3772713668 1.4248719259 -3.4950490989 C 1.2800848928 0.2332054418 -3.8776065388 C 1.0942990598 -1.0563061979 -3.6168284513 C 0.9994344622 -2.1650959861 -3.1265555105 C 0.8000941232 -3.0742332210 -2.1657350872 C 0.4476650173 -3.5320825306 -1.0734230452 C -0.1352360851 -3.6746991314 0.1365516784 C -0.7033645233 -3.4569561588 1.1955037777 18 # ORCA AIMD Position Step 1922, t=1922.00 fs, E_Pot=-685.23703613 Hartree, Unit is Angstrom C -1.2408684203 -2.8539025296 2.2896192253 C -1.5032322652 -1.8417339956 2.8783821900 C -1.6252952696 -0.5445428874 3.1453494106 C -1.5989011137 0.6689622056 3.0144572716 C -1.1986522308 1.8707256869 2.5182572504 C -0.7827930498 2.7203215801 1.7735327958 C -0.1271304989 3.3676700650 0.7847307941 C 0.4493856123 3.3703706170 -0.3050258877 C 0.8331887843 3.0558358554 -1.5780134068 C 1.1914300217 2.3756230759 -2.5387193986 C 1.3817184143 1.4241439459 -3.4892777051 C 1.2848815208 0.2418060543 -3.8786101250 C 1.0949167842 -1.0555366855 -3.6204452504 C 0.9928454239 -2.1670099132 -3.1267183523 C 0.7926324896 -3.0746578745 -2.1742380292 C 0.4465165471 -3.5343617175 -1.0766444981 C -0.1397745422 -3.6825910091 0.1360410028 C -0.7043018406 -3.4578911495 1.1870328294 18 # ORCA AIMD Position Step 1923, t=1923.00 fs, E_Pot=-685.23782257 Hartree, Unit is Angstrom C -1.2434694733 -2.8564756388 2.2850100789 C -1.5043535391 -1.8471234226 2.8784488922 C -1.6281984826 -0.5438499686 3.1385830892 C -1.6018494352 0.6627315794 3.0173759391 C -1.1946752888 1.8713954388 2.5203287851 C -0.7758020891 2.7261187926 1.7782635761 C -0.1231937302 3.3755284763 0.7918622464 C 0.4450560059 3.3706695894 -0.2999561801 C 0.8443808118 3.0558392721 -1.5772762897 C 1.1907666488 2.3793338072 -2.5375792691 C 1.3857650828 1.4217924575 -3.4836095330 C 1.2898091549 0.2526014783 -3.8786284235 C 1.0958474297 -1.0554011488 -3.6245537924 C 0.9864018093 -2.1682157526 -3.1272369335 C 0.7844672797 -3.0761593694 -2.1807240410 C 0.4454855549 -3.5361489679 -1.0811595778 C -0.1440684008 -3.6905359980 0.1351807686 C -0.7054200365 -3.4588918421 1.1792057311 18 # ORCA AIMD Position Step 1924, t=1924.00 fs, E_Pot=-685.23837405 Hartree, Unit is Angstrom C -1.2453787193 -2.8602640871 2.2789982420 C -1.5058597021 -1.8519019767 2.8791082378 C -1.6313821913 -0.5427498479 3.1321844819 C -1.6042465040 0.6572392994 3.0200235354 C -1.1914410246 1.8711809901 2.5230189998 C -0.7684628866 2.7323998048 1.7830193901 C -0.1187208692 3.3831174190 0.7977253022 C 0.4402413265 3.3709804359 -0.2950198407 C 0.8558489885 3.0556388800 -1.5759684516 C 1.1899284084 2.3834476195 -2.5365776751 C 1.3894496396 1.4184234987 -3.4779018941 C 1.2947728080 0.2646303048 -3.8777830815 C 1.0970882253 -1.0558814172 -3.6290596438 C 0.9801897708 -2.1682444092 -3.1284330276 C 0.7755757703 -3.0788918948 -2.1849766112 C 0.4445013407 -3.5374723900 -1.0868873319 C -0.1478410578 -3.6985570199 0.1334557508 C -0.7069399071 -3.4598908858 1.1724501231 18 # ORCA AIMD Position Step 1925, t=1925.00 fs, E_Pot=-685.23847540 Hartree, Unit is Angstrom C -1.2466792701 -2.8649999417 2.2717754483 C -1.5077095234 -1.8561580575 2.8802289976 C -1.6348440365 -0.5419364334 3.1262107724 C -1.6060132827 0.6531862167 3.0222630253 C -1.1888392094 1.8702806232 2.5261140032 C -0.7610267330 2.7387661672 1.7881836697 C -0.1137501066 3.3904478500 0.8023714285 C 0.4351683195 3.3713037584 -0.2905680876 C 0.8673577162 3.0554468444 -1.5736656010 C 1.1890446037 2.3877852165 -2.5359194525 C 1.3928196719 1.4148477720 -3.4719226580 C 1.2996637380 0.2767290261 -3.8762757813 C 1.0986442632 -1.0568510326 -3.6339057012 C 0.9742646383 -2.1668266115 -3.1304790877 C 0.7660288800 -3.0828079303 -2.1871235093 C 0.4434226462 -3.5384543638 -1.0935211970 C -0.1508947247 -3.7066595050 0.1304971905 C -0.7089703020 -3.4608813861 1.1669746535 18 # ORCA AIMD Position Step 1926, t=1926.00 fs, E_Pot=-685.23811304 Hartree, Unit is Angstrom C -1.2475246230 -2.8702468004 2.2636851801 C -1.5098246407 -1.8601275467 2.8815906584 C -1.6385795467 -0.5419828706 3.1207031696 C -1.6071005259 0.6510919635 3.0240028685 C -1.1867148141 1.8689879658 2.5293513136 C -0.7537297609 2.7448227640 1.7941144789 C -0.1083847137 3.3975087586 0.8059805436 C 0.4300898109 3.3716440336 -0.2869860368 C 0.8787028508 3.0554359043 -1.5700323071 C 1.1882278774 2.3921950812 -2.5357616827 C 1.3959274455 1.4119646363 -3.4653925099 C 1.3043721794 0.2876741146 -3.8743630053 C 1.1005294826 -1.0580826878 -3.6390778363 C 0.9686406108 -2.1639346095 -3.1333734565 C 0.7559889072 -3.0876488947 -2.1876431358 C 0.4420500365 -3.5393050938 -1.1005516498 C -0.1531448359 -3.7148197902 0.1261471337 C -0.7114855014 -3.4619267101 1.1627272576 18 # ORCA AIMD Position Step 1927, t=1927.00 fs, E_Pot=-685.23757255 Hartree, Unit is Angstrom C -1.2481107836 -2.8754832615 2.2551608974 C -1.5121089857 -1.8641272593 2.8829279992 C -1.6425808090 -0.5432209067 3.1156800293 C -1.6074902056 0.6511898516 3.0252056917 C -1.1849004655 1.8676265725 2.5324722051 C -0.7467524812 2.7502480769 1.8010792448 C -0.1027806779 3.4042600062 0.8088333912 C 0.4252599713 3.3720094157 -0.2846422004 C 0.8897264909 3.0557126900 -1.5648695252 C 1.1875569542 2.3965945512 -2.5361625192 C 1.3988225141 1.4105916943 -3.4580521012 C 1.3088055419 0.2963628625 -3.8723080236 C 1.1027638255 -1.0592701023 -3.6446024452 C 0.9632899056 -2.1597733881 -3.1369535775 C 0.7456900277 -3.0929784382 -2.1873027886 C 0.4401502534 -3.5403026503 -1.1073263398 C -0.1546291586 -3.7229800705 0.1204773266 C -0.7143304523 -3.4631589737 1.1594067649 18 # ORCA AIMD Position Step 1928, t=1928.00 fs, E_Pot=-685.23730622 Hartree, Unit is Angstrom C -1.2486405507 -2.8802026473 2.2466559458 C -1.5144703998 -1.8684671393 2.8839767443 C -1.6468315704 -0.5456740060 3.1111390994 C -1.6071963936 0.6533670522 3.0258818147 C -1.1832419585 1.8664979989 2.5352650716 C -0.7401981146 2.7548338068 1.8092105040 C -0.0971223365 3.4106352870 0.8112666979 C 0.4209009092 3.3724078873 -0.2838325918 C 0.9003273746 3.0563046135 -1.5581448261 C 1.1870661135 2.4010009788 -2.5370416847 C 1.4015460859 1.4112718643 -3.4497516884 C 1.3128980505 0.3020094275 -3.8703136426 C 1.1053744884 -1.0600757085 -3.6505325733 C 0.9581506512 -2.1547210037 -3.1409429695 C 0.7354048515 -3.0982556787 -2.1870312380 C 0.4374924201 -3.5417488223 -1.1131515724 C -0.1554950002 -3.7310574011 0.1137647556 C -0.7172534810 -3.4647568673 1.1565274505 18 # ORCA AIMD Position Step 1929, t=1929.00 fs, E_Pot=-685.23765924 Hartree, Unit is Angstrom C -1.2492925835 -2.8839861963 2.2385718534 C -1.5168365038 -1.8733804229 2.8845190332 C -1.6513007814 -0.5490760728 3.1070567313 C -1.6062649666 0.6571855629 3.0260844662 C -1.1816203944 1.8658375674 2.5375894726 C -0.7340796969 2.7585161414 1.8184836046 C -0.0915948703 3.4165387052 0.8136074695 C 0.4171740951 3.3728532098 -0.2847163955 C 0.9104565143 3.0571599982 -1.5499995327 C 1.1867476753 2.4055318198 -2.5381798126 C 1.4041183169 1.4141153727 -3.4405175898 C 1.3166252818 0.3043071079 -3.8684619027 C 1.1083856414 -1.0601808344 -3.6569270278 C 0.9531433374 -2.1492502426 -3.1450107675 C 0.7253985370 -3.1029296595 -2.1877440649 C 0.4338931541 -3.5439151701 -1.1174296989 C -0.1559605339 -3.7389532194 0.1064269217 C -0.7199623440 -3.4669162168 1.1535312578 18 # ORCA AIMD Position Step 1930, t=1930.00 fs, E_Pot=-685.23859595 Hartree, Unit is Angstrom C -1.2501904000 -2.8865650429 2.2311959784 C -1.5191670752 -1.8789662241 2.8844135784 C -1.6559400628 -0.5529517343 3.1033954117 C -1.6047691442 0.6619651847 3.0258948225 C -1.1799646504 1.8657887488 2.5393903022 C -0.7283258394 2.7613740899 1.8287190700 C -0.0863547515 3.4218529105 0.8161135115 C 0.4141548557 3.3733660351 -0.2872662533 C 0.9201095256 3.0581675079 -1.5407265567 C 1.1865611404 2.4103833289 -2.5392477765 C 1.4065386478 1.4187511752 -3.4305799457 C 1.3200029473 0.3034850075 -3.8666874156 C 1.1118086616 -1.0593511788 -3.6638237991 C 0.9481906771 -2.1438330477 -3.1488369114 C 0.7158824459 -3.1065430722 -2.1901489675 C 0.4292629166 -3.5469768576 -1.1198160816 C -0.1562757242 -3.7465715470 0.0989486957 C -0.7221852643 -3.4698106570 1.1499054304 18 # ORCA AIMD Position Step 1931, t=1931.00 fs, E_Pot=-685.23966425 Hartree, Unit is Angstrom C -1.2513833183 -2.8878552133 2.2246550483 C -1.5214600460 -1.8851612624 2.8836127206 C -1.6606863567 -0.5567367892 3.1001107620 C -1.6028003628 0.6669102559 3.0254064818 C -1.1782564248 1.8663879518 2.5407000528 C -0.7227938250 2.7636144246 1.8396061187 C -0.0815068337 3.4264498157 0.8189269835 C 0.4118203950 3.3739770513 -0.2912424553 C 0.9293155027 3.0591835507 -1.5307215708 C 1.1864501751 2.4157872260 -2.5398695530 C 1.4087905829 1.4244205830 -3.4203345435 C 1.3230820916 0.3002313475 -3.8647972769 C 1.1156377846 -1.0574958645 -3.6712132299 C 0.9432297285 -2.1388508379 -3.1521690292 C 0.7069691955 -3.1088133609 -2.1945924742 C 0.4236404825 -3.5509623624 -1.1203447016 C -0.1566835716 -3.7538394592 0.0918065651 C -0.7237257691 -3.4735550327 1.1452885317 18 # ORCA AIMD Position Step 1932, t=1932.00 fs, E_Pot=-685.24026351 Hartree, Unit is Angstrom C -1.2528382783 -2.8879594944 2.2188948599 C -1.5237518490 -1.8917426028 2.8821624607 C -1.6654672740 -0.5599006460 3.0971534822 C -1.6004561910 0.6712428778 3.0247097291 C -1.1765286454 1.8675665435 2.5416292712 C -0.7172896060 2.7655383170 1.8507500769 C -0.0770931737 3.4302050031 0.8220576193 C 0.4100553091 3.3747279700 -0.2962057387 C 0.9381245146 3.0600680692 -1.5204199598 C 1.1863628679 2.4219516715 -2.5396982545 C 1.4108506203 1.4301738736 -3.4102517583 C 1.3259376225 0.2955183980 -3.8625284289 C 1.1198397326 -1.0547050127 -3.6790244407 C 0.9382236941 -2.1345305121 -3.1548599223 C 0.6986566033 -3.1096685461 -2.2009995582 C 0.4171959919 -3.5557400910 -1.1194655723 C -0.1573865160 -3.7607207772 0.0854014474 C -0.7245025002 -3.4781842329 1.1395400876 18 # ORCA AIMD Position Step 1933, t=1933.00 fs, E_Pot=-685.23998936 Hartree, Unit is Angstrom C -1.2544484415 -2.8871425700 2.2136965682 C -1.5261121899 -1.8983536803 2.8801866050 C -1.6702091332 -0.5620418529 3.0944762432 C -1.5978277614 0.6743141467 3.0238765420 C -1.1748505730 1.8691735903 2.5423427033 C -0.7115984708 2.7674904357 1.8617270629 C -0.0730963553 3.4330110408 0.8254038715 C 0.4086732862 3.3756706515 -0.3015728857 C 0.9465986240 3.0607142086 -1.5102341612 C 1.1862694087 2.4290038728 -2.5384877843 C 1.4126957728 1.4350893918 -3.4007717435 C 1.3286504498 0.2903991421 -3.8596116368 C 1.1243557056 -1.0512488067 -3.6871271233 C 0.9331668490 -2.1309210209 -3.1568793396 C 0.6908407101 -3.1092308835 -2.2089287638 C 0.4101983561 -3.5610435025 -1.1179690854 C -0.1585237892 -3.7672267662 0.0800104053 C -0.7245613885 -3.4836454793 1.1327596227 18 # ORCA AIMD Position Step 1934, t=1934.00 fs, E_Pot=-685.23888761 Hartree, Unit is Angstrom C -1.2560585808 -2.8857679570 2.2087264785 C -1.5286311585 -1.9045638449 2.8778587665 C -1.6748448287 -0.5629359335 3.0920341584 C -1.5949872662 0.6756739238 3.0229540912 C -1.1733113630 1.8710096605 2.5430270183 C -0.7055156466 2.7698055308 1.8721458459 C -0.0694547285 3.4347852595 0.8287805347 C 0.4074501537 3.3768666648 -0.3066828907 C 0.9548000964 3.0610615883 -1.5005097599 C 1.1861785374 2.4369528373 -2.5361405671 C 1.4143001460 1.4384392740 -3.3922228017 C 1.3313010922 0.2858495819 -3.8558201632 C 1.1291007071 -1.0475449912 -3.6953444353 C 0.9280858791 -2.1279068035 -3.1583067954 C 0.6833499674 -3.1077569854 -2.2177094524 C 0.4029620017 -3.5665361896 -1.1168233625 C -0.1601551106 -3.7734122490 0.0757508006 C -0.7240646506 -3.4898130940 1.1252650860 18 # ORCA AIMD Position Step 1935, t=1935.00 fs, E_Pot=-685.23744552 Hartree, Unit is Angstrom C -1.2574973965 -2.8842265316 2.2036095290 C -1.5314031185 -1.9099332986 2.8753616144 C -1.6793190470 -0.5625588255 3.0897901108 C -1.5919809539 0.6751127377 3.0219580834 C -1.1719920225 1.8728773988 2.5438504907 C -0.6988824686 2.7727444127 1.8817011523 C -0.0660820709 3.4354765685 0.8319678516 C 0.4061607754 3.3783790359 -0.3108826886 C 0.9627793691 3.0611052549 -1.4914898328 C 1.1861415804 2.4456706625 -2.5327257755 C 1.4156371355 1.4397904667 -3.3847764086 C 1.3339579170 0.2826510748 -3.8509988880 C 1.1339726326 -1.0440988304 -3.7034716372 C 0.9230337817 -2.1252460935 -3.1593075639 C 0.6759880245 -3.1055696262 -2.2265969816 C 0.3957886488 -3.5718737102 -1.1169932404 C -0.1622510351 -3.7793687360 0.0725600534 C -0.7232645302 -3.4965072579 1.1175402335 18 # ORCA AIMD Position Step 1936, t=1936.00 fs, E_Pot=-685.23634573 Hartree, Unit is Angstrom C -1.2586136274 -2.8828513114 2.1980128263 C -1.5345071307 -1.9140873514 2.8728429965 C -1.6835915282 -0.5610762298 3.0877174550 C -1.5888291896 0.6726568696 3.0208768070 C -1.1709407624 1.8746301951 2.5449309193 C -0.6916150614 2.7764491863 1.8902085050 C -0.0628859346 3.4350666824 0.8347507477 C 0.4046107689 3.3802673047 -0.3135965867 C 0.9705673068 3.0608917241 -1.4833081592 C 1.1862464212 2.4549030454 -2.5284650754 C 1.4166770926 1.4390231592 -3.3784401970 C 1.3366732356 0.2813364830 -3.8450723489 C 1.1388631445 -1.0414267214 -3.7113034010 C 0.9180816821 -2.1226304255 -3.1600976994 C 0.6685689999 -3.1029961586 -2.2348982589 C 0.3889236895 -3.5767583568 -1.1192923293 C -0.1647005758 -3.7852069254 0.0702110397 C -0.7224598649 -3.5035241043 1.1101526636 18 # ORCA AIMD Position Step 1937, t=1937.00 fs, E_Pot=-685.23611743 Hartree, Unit is Angstrom C -1.2593070403 -2.8818478477 2.1917176953 C -1.5379874488 -1.9167822274 2.8703778930 C -1.6876385129 -0.5588236143 3.0858019898 C -1.5855268999 0.6685605681 3.0196748641 C -1.1701547126 1.8762054151 2.5463107859 C -0.6837251073 2.7809111031 1.8976227377 C -0.0597889130 3.4335691898 0.8369573838 C 0.4026691915 3.3825787606 -0.3143927857 C 0.9781612515 3.0605103331 -1.4759885350 C 1.1866089167 2.4642999512 -2.5236955309 C 1.4173885132 1.4363167367 -3.3730788117 C 1.3394788384 0.2821490851 -3.8380493285 C 1.1436665891 -1.0399792820 -3.7186513924 C 0.9133108380 -2.1197433155 -3.1609083134 C 0.6609464149 -3.1003198746 -2.2420637839 C 0.3825263939 -3.5809747532 -1.1242726015 C -0.1673271972 -3.7910351475 0.0683434766 C -0.7219504903 -3.5106624068 1.1036715874 18 # ORCA AIMD Position Step 1938, t=1938.00 fs, E_Pot=-685.23685315 Hartree, Unit is Angstrom C -1.2595487353 -2.8812505341 2.1846683436 C -1.5418394728 -1.9179482724 2.8679447884 C -1.6914523447 -0.5562723583 3.0840420122 C -1.5820482280 0.6632782773 3.0183005746 C -1.1695730354 1.8776343421 2.5479517408 C -0.6753261668 2.7859673955 1.9040322628 C -0.0567461598 3.4310286090 0.8384950511 C 0.4002940435 3.3853391028 -0.3130406142 C 0.9855166433 3.0600823558 -1.4694542742 C 1.1873573877 2.4734591736 -2.5188191175 C 1.4177433888 1.4321161686 -3.3684439718 C 1.3423814060 0.2850137972 -3.8300270718 C 1.1482911323 -1.0400664719 -3.7253620793 C 0.9088023710 -2.1163220183 -3.1619469436 C 0.6530340045 -3.0977449000 -2.2477453014 C 0.3766561335 -3.5844086101 -1.1321617516 C -0.1699206354 -3.7969368922 0.0665259760 C -0.7219878060 -3.5177485300 1.0985778426 18 # ORCA AIMD Position Step 1939, t=1939.00 fs, E_Pot=-685.23813714 Hartree, Unit is Angstrom C -1.2593871433 -2.8809172422 2.1769842960 C -1.5460072566 -1.9177001143 2.8654237859 C -1.6950404646 -0.5539753421 3.0824461216 C -1.5783526280 0.6574121951 3.0166938557 C -1.1690836242 1.8790279111 2.5497477526 C -0.6666188623 2.7913285261 1.9096343197 C -0.0537590419 3.4275180797 0.8393843440 C 0.3975496214 3.3885461373 -0.3095543794 C 0.9925476487 3.0597467672 -1.4635473538 C 1.1886146449 2.4819771693 -2.5142426170 C 1.4177238619 1.4270883698 -3.3642037837 C 1.3453603957 0.2895254249 -3.8211932637 C 1.1526718112 -1.0417952748 -3.7313350304 C 0.9046219126 -2.1122149834 -3.1633597672 C 0.6448178456 -3.0953652145 -2.2518387130 C 0.3712689804 -3.5870584811 -1.1428389650 C -0.1722804220 -3.8029521547 0.0643386774 C -0.7227284573 -3.5246619091 1.0951754798 18 # ORCA AIMD Position Step 1940, t=1940.00 fs, E_Pot=-685.23926269 Hartree, Unit is Angstrom C -1.2589389746 -2.8805654948 2.1689309091 C -1.5503939743 -1.9163085926 2.8626188614 C -1.6984236353 -0.5524872854 3.0810273419 C -1.5743909735 0.6516288771 3.0147949637 C -1.1685426144 1.8805414891 2.5515546228 C -0.6578551455 2.7966327954 1.9146948225 C -0.0508831383 3.4231317493 0.8397841246 C 0.3946081546 3.3921691922 -0.3042069047 C 0.9991394167 3.0596406588 -1.4580617125 C 1.1904821349 2.4895040912 -2.5103138184 C 1.4173279983 1.4220583644 -3.3599750296 C 1.3483724377 0.2949812151 -3.8118144595 C 1.1567832827 -1.0450376181 -3.7365382678 C 0.9008010448 -2.1074248956 -3.1652012069 C 0.6363573865 -3.0931406820 -2.2545121062 C 0.3662246256 -3.5890413737 -1.1558491269 C -0.1742620376 -3.8090684104 0.0614576818 C -0.7242009755 -3.5313555113 1.0935255163 18 # ORCA AIMD Position Step 1941, t=1941.00 fs, E_Pot=-685.23962370 Hartree, Unit is Angstrom C -1.2583634203 -2.8798379304 2.1608590047 C -1.5548822937 -1.9141416383 2.8592957712 C -1.7016291093 -0.5522668374 3.0797972092 C -1.5701151208 0.6465508186 3.0125524009 C -1.1677999222 1.8823312471 2.5532252668 C -0.6492951223 2.8015108645 1.9195007858 C -0.0482268459 3.4179738625 0.8399954300 C 0.3917334621 3.3961552203 -0.2975020356 C 1.0051683489 3.0598777449 -1.4527905169 C 1.1930271265 2.4957888039 -2.5072651903 C 1.4165712863 1.4179125155 -3.3553639559 C 1.3513606986 0.3004788978 -3.8022068006 C 1.1606458962 -1.0494390995 -3.7410153188 C 0.8973266199 -2.1021267319 -3.1674206108 C 0.6277793991 -3.0908895091 -2.2562011859 C 0.3613001877 -3.5905878681 -1.1704561011 C -0.1758089484 -3.8152212398 0.0577156276 C -0.7262998304 -3.5378634982 1.0934269644 18 # ORCA AIMD Position Step 1942, t=1942.00 fs, E_Pot=-685.23911085 Hartree, Unit is Angstrom C -1.2578314028 -2.8783792167 2.1531330056 C -1.5593560970 -1.9115963748 2.8552257074 C -1.7046813456 -0.5535789360 3.0787610059 C -1.5654892358 0.6426471124 3.0099303963 C -1.1667243434 1.8845137687 2.5546415793 C -0.6411692483 2.8056431803 1.9243147357 C -0.0459375611 3.4121469121 0.8404320248 C 0.3892470089 3.4004402931 -0.2901024616 C 1.0105242832 3.0605280864 -1.4475810673 C 1.1962745894 2.5007069659 -2.5051746719 C 1.4154829697 1.4154667470 -3.3500210195 C 1.3542678362 0.3050782849 -3.7926877535 C 1.1643248150 -1.0544704796 -3.7448798377 C 0.8941379321 -2.0966506561 -3.1698706655 C 0.6192595457 -3.0883099129 -2.2575573849 C 0.3562184781 -3.5920212425 -1.1857311218 C -0.1769613415 -3.8213055265 0.0531197850 C -0.7288057048 -3.5442888565 1.0944546647 18 # ORCA AIMD Position Step 1943, t=1943.00 fs, E_Pot=-685.23821080 Hartree, Unit is Angstrom C -1.2574914604 -2.8759098338 2.1460578987 C -1.5637196516 -1.9090325972 2.8502260161 C -1.7075908714 -0.5564338740 3.0779133717 C -1.5604993338 0.6401607793 3.0069133263 C -1.1652254409 1.8871318069 2.5557388303 C -0.6336499251 2.8088018630 1.9293381607 C -0.0441791218 3.4057424966 0.8415572054 C 0.3874866390 3.4049591628 -0.2827299047 C 1.0151219697 3.0616078345 -1.4423713217 C 1.2002075426 2.5042730797 -2.5039482622 C 1.4140970697 1.4153107687 -3.3437059030 C 1.3570507295 0.3079865159 -3.7835187397 C 1.1679175880 -1.0595016752 -3.7482950367 C 0.8911375567 -2.0914341307 -3.1723366174 C 0.6109945022 -3.0850292924 -2.2593438306 C 0.3506842356 -3.5937161927 -1.2006740711 C -0.1778386893 -3.8271915669 0.0478241869 C -0.7314320893 -3.5507736245 1.0960472143 18 # ORCA AIMD Position Step 1944, t=1944.00 fs, E_Pot=-685.23769090 Hartree, Unit is Angstrom C -1.2574451402 -2.8722774390 2.1398305463 C -1.5679074150 -1.9067289633 2.8441860572 C -1.7103460180 -0.5605668380 3.0772380552 C -1.5551626572 0.6390760252 3.0035084651 C -1.1632654576 1.8901387291 2.5565180956 C -0.6268454109 2.8108658408 1.9346949921 C -0.0430924382 3.3988439685 0.8437910982 C 0.3867546266 3.4096534482 -0.2760468966 C 1.0189122908 3.0630792926 -1.4372074613 C 1.2047660849 2.5066351642 -2.5033308679 C 1.4124505651 1.4176627674 -3.3363478608 C 1.3596872945 0.3087388877 -3.7748516018 C 1.1715365091 -1.0639014881 -3.7514417919 C 0.8882121509 -2.0869378415 -3.1745877689 C 0.6031659673 -3.0806920009 -2.2622808939 C 0.3444300712 -3.5960338089 -1.2143645015 C -0.1786105380 -3.8327450919 0.0420804683 C -0.7338777513 -3.5574616183 1.0976095026 18 # ORCA AIMD Position Step 1945, t=1945.00 fs, E_Pot=-685.23804271 Hartree, Unit is Angstrom C -1.2577225495 -2.8675021515 2.1344979589 C -1.5718918613 -1.9048463300 2.8370904282 C -1.7129087352 -0.5654729831 3.0767084682 C -1.5495315213 0.6391452642 2.9997462121 C -1.1608705535 1.8933842559 2.5570543257 C -0.6207976855 2.8118282426 1.9404226600 C -0.0427545733 3.3915344732 0.8474022788 C 0.3872705783 3.4144719791 -0.2705416922 C 1.0218799807 3.0648630938 -1.4322295875 C 1.2098545459 2.5080508594 -2.5029437432 C 1.4105805923 1.4222921458 -3.3280786946 C 1.3621789196 0.3073011450 -3.7667006278 C 1.1752831367 -1.0671294249 -3.7544791310 C 0.8852610397 -2.0835530892 -3.1764376246 C 0.5959010233 -3.0750601901 -2.2668699051 C 0.3372642577 -3.5992450816 -1.2261158776 C -0.1794635526 -3.8378418817 0.0361814661 C -0.7358776858 -3.5644581705 1.0986111589 18 # ORCA AIMD Position Step 1946, t=1946.00 fs, E_Pot=-685.23907769 Hartree, Unit is Angstrom C -1.2582717746 -2.8617956218 2.1299384797 C -1.5756850539 -1.9034100300 2.8290277560 C -1.7152192162 -0.5704914798 3.0762904652 C -1.5436894074 0.6399588732 2.9956769046 C -1.1581315619 1.8966183376 2.5574933798 C -0.6154883221 2.8117905097 1.9464773891 C -0.0431436532 3.3839085004 0.8524177123 C 0.3891334677 3.4193660680 -0.2664385998 C 1.0240379519 3.0668599141 -1.4276321772 C 1.2153517879 2.5088518946 -2.5023420689 C 1.4085272532 1.4285491658 -3.3192201115 C 1.3645456483 0.3040613275 -3.7589519858 C 1.1792229763 -1.0688226274 -3.7575043111 C 0.8822257463 -2.0815098849 -3.1778006936 C 0.5892364644 -3.0681075174 -2.2732466718 C 0.3291099332 -3.6034578315 -1.2356053052 C -0.1805701083 -3.8423806020 0.0304075949 C -0.7372433916 -3.5717986686 1.0986668330 18 # ORCA AIMD Position Step 1947, t=1947.00 fs, E_Pot=-685.24002874 Hartree, Unit is Angstrom C -1.2589617673 -2.8555478403 2.1258704929 C -1.5793379500 -1.9023050525 2.8201819601 C -1.7172072165 -0.5749244071 3.0759449250 C -1.5377374766 0.6410402547 2.9913641908 C -1.1551940361 1.8995126972 2.5580379459 C -0.6108458461 2.8109444948 1.9527498273 C -0.0441245780 3.3760779763 0.8585905758 C 0.3923055692 3.4242852520 -0.2636609760 C 1.0254206298 3.0689751938 -1.4236118618 C 1.2211277772 2.5093963758 -2.5010855540 C 1.4063356635 1.4355058115 -3.3102181596 C 1.3668189615 0.2997124438 -3.7514057572 C 1.1833689850 -1.0688518409 -3.7605274691 C 0.8791108412 -2.0808110445 -3.1787320197 C 0.5830987454 -3.0600636023 -2.2811243776 C 0.3200159908 -3.6085823497 -1.2429248918 C -0.1820645874 -3.8462938598 0.0249787961 C -0.7378872758 -3.5794372583 1.0975832034 18 # ORCA AIMD Position Step 1948, t=1948.00 fs, E_Pot=-685.24013694 Hartree, Unit is Angstrom C -1.2596026504 -2.8492758710 2.1218919004 C -1.5829345895 -1.9012958502 2.8108059344 C -1.7188051238 -0.5781479493 3.0756277922 C -1.5317766467 0.6419361765 2.9868763281 C -1.1522370294 1.9017005093 2.5589227215 C -0.6067626528 2.8095365808 1.9590967033 C -0.0454626964 3.3681721035 0.8654403573 C 0.3966293324 3.4291766222 -0.2618653478 C 1.0260765900 3.0711401436 -1.4203218601 C 1.2270635780 2.5100176151 -2.4988048111 C 1.4040553367 1.4421525375 -3.3015494602 C 1.3690331418 0.2950822075 -3.7438290441 C 1.1876793385 -1.0673266264 -3.7634694012 C 0.8759882693 -2.0812202788 -3.1794365707 C 0.5773105719 -3.0513889166 -2.2898537422 C 0.3101349132 -3.6143551010 -1.2485241338 C -0.1840320525 -3.8495547812 0.0200240322 C -0.7378212620 -3.5872579829 1.0953584709 18 # ORCA AIMD Position Step 1949, t=1949.00 fs, E_Pot=-685.23924885 Hartree, Unit is Angstrom C -1.2599724183 -2.8435555712 2.1175379181 C -1.5865826396 -1.9000622922 2.8011848310 C -1.7199577617 -0.5797173204 3.0752945361 C -1.5258878659 0.6423293773 2.9822687706 C -1.1494509105 1.9027975692 2.5603931466 C -0.6031090454 2.8078336493 1.9653639432 C -0.0468671705 3.3603260690 0.8723506752 C 0.4018818346 3.4339785803 -0.2605555899 C 1.0260398474 3.0733412995 -1.4178032136 C 1.2330742808 2.5109593261 -2.4952687990 C 1.4017332055 1.4475971754 -3.2936296798 C 1.3712175733 0.2909328973 -3.7360052962 C 1.1920703303 -1.0645175841 -3.7661848199 C 0.8729880064 -2.0823081848 -3.1802369756 C 0.5716256527 -3.0426911341 -2.2985785044 C 0.2996667997 -3.6204100189 -1.2530444751 C -0.1864858569 -3.8521792471 0.0155286971 C -0.7371536028 -3.5950902039 1.0921751593 18 # ORCA AIMD Position Step 1950, t=1950.00 fs, E_Pot=-685.23788753 Hartree, Unit is Angstrom C -1.2598658481 -2.8388971165 2.1123815277 C -1.5903799718 -1.8982872960 2.7915625424 C -1.7206262803 -0.5793800294 3.0749011303 C -1.5201463585 0.6419631121 2.9776049018 C -1.1469812965 1.9025408872 2.5626367618 C -0.5997786269 2.8060520619 1.9714445286 C -0.0480197093 3.3526826824 0.8786558381 C 0.4077887990 3.4386382268 -0.2591358673 C 1.0253582497 3.0755910605 -1.4160527630 C 1.2391039767 2.5123718588 -2.4903725933 C 1.3994159548 1.4511642366 -3.2867620438 C 1.3734007668 0.2879360147 -3.7277713751 C 1.1964255098 -1.0608567184 -3.7684860694 C 0.8702720127 -2.0835372096 -3.1815240038 C 0.5657697040 -3.0346248798 -2.3063925620 C 0.2888423030 -3.6263475524 -1.2572247922 C -0.1894149632 -3.8542069870 0.0114323265 C -0.7360401115 -3.6027477355 1.0883089259 18 # ORCA AIMD Position Step 1951, t=1951.00 fs, E_Pot=-685.23701309 Hartree, Unit is Angstrom C -1.2591292319 -2.8356745830 2.1061017901 C -1.5943939829 -1.8957279806 2.7821113557 C -1.7207970274 -0.5771222248 3.0744035204 C -1.5145974148 0.6407666050 2.9729374272 C -1.1449211561 1.9007620769 2.5657785232 C -0.5966982637 2.8043379417 1.9772751632 C -0.0486330488 3.3453718303 0.8837632244 C 0.4141011916 3.4430995784 -0.2570709781 C 1.0240509217 3.0779582196 -1.4149490311 C 1.2451397972 2.5142599603 -2.4841884052 C 1.3971393219 1.4524982203 -3.2810910992 C 1.3756022804 0.2865203295 -3.7190374844 C 1.2006234672 -1.0567819235 -3.7701868261 C 0.8680074007 -2.0843660354 -3.1836774076 C 0.5594902356 -3.0277828319 -2.3125069267 C 0.2778605602 -3.6318108291 -1.2617028485 C -0.1927547884 -3.8557039336 0.0075628373 C -0.7346722002 -3.6100414556 1.0841071644 18 # ORCA AIMD Position Step 1952, t=1952.00 fs, E_Pot=-685.23735382 Hartree, Unit is Angstrom C -1.2576965183 -2.8340433296 2.0985582382 C -1.5986323651 -1.8922929968 2.7728907097 C -1.7204831187 -0.5731548393 3.0737612755 C -1.5092689571 0.6388175190 2.9683204804 C -1.1432815513 1.8974558547 2.5698420114 C -0.5938500782 2.8027350992 1.9828499856 C -0.0484827073 3.3385056586 0.8872224757 C 0.4206100887 3.4473110278 -0.2539416759 C 1.0221227937 3.0805429256 -1.4143008286 C 1.2511978565 2.5164982690 -2.4769377403 C 1.3949310694 1.4515713286 -3.2766032991 C 1.3778341084 0.2868757740 -3.7098019367 C 1.2045498643 -1.0526992748 -3.7711258933 C 0.8663348849 -2.0843493741 -3.1869938732 C 0.5525989259 -3.0226097939 -2.3163560999 C 0.2668823840 -3.6365234433 -1.2669495989 C -0.1964151999 -3.8567474842 0.0037036151 C -0.7332393722 -3.6168026805 1.0799172264 18 # ORCA AIMD Position Step 1953, t=1953.00 fs, E_Pot=-685.23895684 Hartree, Unit is Angstrom C -1.2556085198 -2.8339039056 2.0898275515 C -1.6030274947 -1.8880828427 2.7638363904 C -1.7197268812 -0.5678941759 3.0729401497 C -1.5041765758 0.6363249027 2.9638155158 C -1.1419837972 1.8928023731 2.5747362174 C -0.5912733713 2.8011832605 1.9882090031 C -0.0474357071 3.3321689194 0.8887841622 C 0.4271621835 3.4512282360 -0.2494954285 C 1.0195730826 3.0834585654 -1.4138788169 C 1.2573076912 2.5188597303 -2.4689565429 C 1.3928138931 1.4486704200 -3.2731391901 C 1.3801000135 0.2889424953 -3.7001599580 C 1.2081088000 -1.0489360034 -3.7711864270 C 0.8653416389 -2.0832189043 -3.1916225928 C 0.5450047566 -3.0193386086 -2.3176735125 C 0.2560256648 -3.6403108790 -1.2732241706 C -0.2002992400 -3.8574178873 -0.0003598689 C -0.7319005338 -3.6228996051 1.0760303071 18 # ORCA AIMD Position Step 1954, t=1954.00 fs, E_Pot=-685.24112173 Hartree, Unit is Angstrom C -1.2530112430 -2.8349162833 2.0801928815 C -1.6074422280 -1.8833793354 2.7547763567 C -1.7185987365 -0.5619210394 3.0719141626 C -1.4993258575 0.6335991462 2.9594907604 C -1.1408681363 1.8871534202 2.5802651140 C -0.5890483046 2.7995391881 1.9934179826 C -0.0454703650 3.3264058130 0.8884415808 C 0.4336731205 3.4548204879 -0.2436786723 C 1.0164051786 3.0868120554 -1.4134507318 C 1.2634983795 2.5210667926 -2.4606345135 C 1.3908087631 1.4443570566 -3.2704190300 C 1.3823957060 0.2924055297 -3.6902993535 C 1.2112363854 -1.0456988009 -3.7703095963 C 0.8650404626 -2.0809319911 -3.1975287085 C 0.5367302631 -3.0179503073 -2.3165345106 C 0.2453568950 -3.6431150204 -1.2805566451 C -0.2043222378 -3.8577931654 -0.0047980247 C -0.7307606313 -3.6282547719 1.0726318467 18 # ORCA AIMD Position Step 1955, t=1955.00 fs, E_Pot=-685.24276527 Hartree, Unit is Angstrom C -1.2501242158 -2.8365767158 2.0700733831 C -1.6116966938 -1.8785770881 2.7454697990 C -1.7171917523 -0.5559174436 3.0706660266 C -1.4947122619 0.6309998298 2.9554168874 C -1.1397215611 1.8809829183 2.5861654953 C -0.5872614144 2.7976206778 1.9985325264 C -0.0426860997 3.3212069435 0.8864540069 C 0.4401376820 3.4580782139 -0.2366416716 C 1.0126346129 3.0906864203 -1.4128210571 C 1.2697913931 2.5228415693 -2.4523505537 C 1.3889358651 1.4394161844 -3.2680695053 C 1.3847132867 0.2967164222 -3.6804829117 C 1.2139134066 -1.0430422279 -3.7685033302 C 0.8653573480 -2.0776930122 -3.2044891632 C 0.5279089073 -3.0181657715 -2.3133572277 C 0.2348778928 -3.6450075712 -1.2887501043 C -0.2084303230 -3.8579398260 -0.0097084984 C -0.7298596242 -3.6328529902 1.0697741845 18 # ORCA AIMD Position Step 1956, t=1956.00 fs, E_Pot=-685.24301657 Hartree, Unit is Angstrom C -1.2472024192 -2.8383123493 2.0599449273 C -1.6156004611 -1.8741014649 2.7356542455 C -1.7156081954 -0.5505800953 3.0691835368 C -1.4903282961 0.6288663746 2.9516656757 C -1.1383088571 1.8748220022 2.5921494981 C -0.5859777184 2.7952551254 2.0035718871 C -0.0392953413 3.3165046250 0.8833298119 C 0.4466356590 3.4610173433 -0.2287258845 C 1.0082943566 3.0951272007 -1.4118631457 C 1.2761887066 2.5239570502 -2.4444001061 C 1.3872149534 1.4347515483 -3.2656722578 C 1.3870470091 0.3011689646 -3.6710151280 C 1.2161681136 -1.0408689545 -3.7658391907 C 0.8661412013 -2.0739166087 -3.2121306199 C 0.5187666620 -3.0194882781 -2.3088568891 C 0.2245195244 -3.6461847706 -1.2974064480 C -0.2126105632 -3.8579121477 -0.0151062015 C -0.7291722162 -3.6367382249 1.0673758807 18 # ORCA AIMD Position Step 1957, t=1957.00 fs, E_Pot=-685.24174297 Hartree, Unit is Angstrom C -1.2444919835 -2.8395847885 2.0502537575 C -1.6189847151 -1.8703248422 2.7250992589 C -1.7139446067 -0.5465267077 3.0674518282 C -1.4861708032 0.6274520543 2.9483093655 C -1.1364119881 1.8691791272 2.5979533858 C -0.5852161797 2.7923227882 2.0084973060 C -0.0355984337 3.3121818639 0.8797710229 C 0.4533195173 3.4636783194 -0.2204192740 C 1.0034417119 3.1001322137 -1.4105425565 C 1.2826689638 2.5242772312 -2.4369530472 C 1.3856658779 1.4312561118 -3.2628220219 C 1.3893936555 0.3050104896 -3.6621985830 C 1.2180728841 -1.0389502458 -3.7624396404 C 0.8671833260 -2.0701621764 -3.2199885488 C 0.5095915354 -3.0212730584 -2.3039522627 C 0.2141500481 -3.6469479223 -1.3059779624 C -0.2168896257 -3.8577524908 -0.0209302335 C -0.7286252684 -3.6399979783 1.0652522369 18 # ORCA AIMD Position Step 1958, t=1958.00 fs, E_Pot=-685.23968050 Hartree, Unit is Angstrom C -1.2421935501 -2.8399709013 2.0413512645 C -1.6217246701 -1.8675009777 2.7136442613 C -1.7122743790 -0.5442177744 3.0654461647 C -1.4822540071 0.6268563309 2.9454236141 C -1.1338593165 1.8644819269 2.6033729036 C -0.5849368549 2.7887888147 2.0132001033 C -0.0319454568 3.3080890105 0.8765889217 C 0.4603863995 3.4661237853 -0.2122826241 C 0.9981631285 3.1056470736 -1.4089266497 C 1.2891831523 2.5237710236 -2.4300395982 C 1.3843085324 1.4296608575 -3.2591869231 C 1.3917555834 0.3075991564 -3.6542823297 C 1.2197289958 -1.0369813078 -3.7584566210 C 0.8682484619 -2.0670469572 -3.2275766660 C 0.5006951098 -3.0228245221 -2.2996394765 C 0.2035970040 -3.6476589261 -1.3138487390 C -0.2213231989 -3.8574938605 -0.0270692196 C -0.7281231272 -3.6427385218 1.0631671012 18 # ORCA AIMD Position Step 1959, t=1959.00 fs, E_Pot=-685.23802874 Hartree, Unit is Angstrom C -1.2404378303 -2.8392178992 2.0334481258 C -1.6237499620 -1.8657509375 2.7012202329 C -1.7106410091 -0.5439007354 3.0631288712 C -1.4786145521 0.6270073214 2.9430902067 C -1.1305469904 1.8610302523 2.6082841862 C -0.5850427951 2.7847146581 2.0175154584 C -0.0286788377 3.3040700433 0.8745699686 C 0.4680328609 3.4684287521 -0.2048475591 C 0.9925741809 3.1115731518 -1.4071697752 C 1.2956555188 2.5225190722 -2.4235550760 C 1.3831651238 1.4303910840 -3.2545679201 C 1.3941415153 0.3085565068 -3.6474195659 C 1.2212398575 -1.0346693410 -3.7540403005 C 0.8691092821 -2.0651480470 -3.2344573078 C 0.4923665194 -3.0235069013 -2.2968357248 C 0.1926928882 -3.6486670233 -1.3204642698 C -0.2259857650 -3.8571612377 -0.0333705788 C -0.7275738790 -3.6450583182 1.0608844764 18 # ORCA AIMD Position Step 1960, t=1960.00 fs, E_Pot=-685.23773619 Hartree, Unit is Angstrom C -1.2392656577 -2.8372820941 2.0265939410 C -1.6250520473 -1.8650303204 2.6878732352 C -1.7090509054 -0.5455944159 3.0604525093 C -1.4753176164 0.6276589238 2.9413940426 C -1.1264543922 1.8589663525 2.6126571906 C -0.5853812407 2.7802647432 2.0212224832 C -0.0260757624 3.2999972952 0.8743528721 C 0.4763960871 3.4706598876 -0.1985119045 C 0.9868145289 3.1177721323 -1.4054902047 C 1.3019858198 2.5206936315 -2.4172978872 C 1.3822623985 1.4334766900 -3.2489367642 C 1.3965657418 0.3078735172 -3.6416384649 C 1.2226838649 -1.0318171123 -3.7493115347 C 0.8695804052 -2.0649168714 -3.2402864991 C 0.4848292606 -3.0228464074 -2.2962324476 C 0.1813254048 -3.6502244512 -1.3254565149 C -0.2309547443 -3.8567799924 -0.0396707511 C -0.7269134742 -3.6470227194 1.0582253602 18 # ORCA AIMD Position Step 1961, t=1961.00 fs, E_Pot=-685.23885530 Hartree, Unit is Angstrom C -1.2386253869 -2.8343371450 2.0206786927 C -1.6256857134 -1.8651355707 2.6737785155 C -1.7074786373 -0.5490999152 3.0573634314 C -1.4724505434 0.6284288290 2.9404190478 C -1.1216528029 1.8582602321 2.6165526426 C -0.5857575408 2.7756971726 2.0240691471 C -0.0242914110 3.2957995308 0.8762980743 C 0.4854952627 3.4728608403 -0.1934354457 C 0.9810450835 3.1240823584 -1.4041341277 C 1.3080581731 2.5185333126 -2.4110240471 C 1.3816316254 1.4385411814 -3.2424410916 C 1.3990427200 0.3059354510 -3.6368419494 C 1.2240887104 -1.0284012782 -3.7443414424 C 0.8695480505 -2.0665986385 -3.2448552763 C 0.4782017082 -3.0206270917 -2.2981560569 C 0.1694940266 -3.6524069538 -1.3287715519 C -0.2362941840 -3.8563789036 -0.0458035376 C -0.7261220536 -3.6486540208 1.0551042979 18 # ORCA AIMD Position Step 1962, t=1962.00 fs, E_Pot=-685.24054836 Hartree, Unit is Angstrom C -1.2383761838 -2.8307634686 2.0154417530 C -1.6257669029 -1.8657194128 2.6592307303 C -1.7058772526 -0.5540487589 3.0538107297 C -1.4701043214 0.6288773463 2.9402333797 C -1.1163010280 1.8587060983 2.6201162541 C -0.5859564682 2.7713344504 2.0258039146 C -0.0233201559 3.2914802483 0.8804124042 C 0.4952049937 3.4750399109 -0.1894907783 C 0.9754294664 3.1303473992 -1.4033219526 C 1.3137576540 2.5163033435 -2.4045025348 C 1.3813066323 1.4448923203 -3.2353679705 C 1.4015842797 0.3034299954 -3.6328351688 C 1.2254208564 -1.0245998169 -3.7391392688 C 0.8689874750 -2.0701850077 -3.2481116246 C 0.4724717473 -3.0169332982 -2.3025084805 C 0.1573297518 -3.6550790799 -1.3307174431 C -0.2420428665 -3.8559921150 -0.0516242156 C -0.7252327156 -3.6499280650 1.0515515724 18 # ORCA AIMD Position Step 1963, t=1963.00 fs, E_Pot=-685.24173970 Hartree, Unit is Angstrom C -1.2383070870 -2.8270972390 2.0105054818 C -1.6254611726 -1.8663310025 2.6446020488 C -1.7041904688 -0.5599795303 3.0497538757 C -1.4683500341 0.6286006370 2.9408750495 C -1.1106203835 1.8599510054 2.6235588937 C -0.5857724552 2.7675090433 2.0262187449 C -0.0229934943 3.2871187536 0.8863556739 C 0.5052741060 3.4771675291 -0.1862868799 C 0.9701070804 3.1364489929 -1.4031991704 C 1.3189920984 2.5142487224 -2.3975602615 C 1.3813215696 1.4516893012 -3.2280696360 C 1.4041993501 0.3011779708 -3.6293729906 C 1.2265921417 -1.0207580244 -3.7336537224 C 0.8679642454 -2.0754200348 -3.2501604743 C 0.4674970284 -3.0121196660 -2.3088132156 C 0.1450676838 -3.6579265878 -1.3319081411 C -0.2482121534 -3.8556584201 -0.0570379372 C -0.7243263617 -3.6507850550 1.0477055545 18 # ORCA AIMD Position Step 1964, t=1964.00 fs, E_Pot=-685.24186728 Hartree, Unit is Angstrom C -1.2381754678 -2.8239435211 2.0054393641 C -1.6249588734 -1.8664870511 2.6302809350 C -1.7023663878 -0.5664168986 3.0451675086 C -1.4672236504 0.6273065893 2.9423471192 C -1.1048537259 1.8615558631 2.6271209571 C -0.5850436953 2.7645012908 2.0251913128 C -0.0230089221 3.2828597187 0.8935235607 C 0.5153745327 3.4791818509 -0.1832694847 C 0.9651690503 3.1423309595 -1.4037949258 C 1.3237077433 2.5125524760 -2.3901129007 C 1.3817063026 1.4581233413 -3.2208903683 C 1.4068945191 0.2999429343 -3.6262112586 C 1.2274835414 -1.0173040938 -3.7277908745 C 0.8666156530 -2.0818552014 -3.2512327844 C 0.4630381035 -3.0067210195 -2.3163488995 C 0.1329900909 -3.6605385563 -1.3331196189 C -0.2547851576 -3.8554184213 -0.0620226758 C -0.7235160967 -3.6511480778 1.0437818007 18 # ORCA AIMD Position Step 1965, t=1965.00 fs, E_Pot=-685.24116778 Hartree, Unit is Angstrom C -1.2377545747 -2.8218634125 1.9998431298 C -1.6244406248 -1.8657663029 2.6166081728 C -1.7003674264 -0.5729333440 3.0400444908 C -1.4667169848 0.6248602179 2.9446200749 C -1.0992228077 1.8630770671 2.6310230954 C -0.5836889741 2.7624755138 2.0227258587 C -0.0229904652 3.2788901307 0.9011716698 C 0.5251681801 3.4810043818 -0.1798523462 C 0.9606511817 3.1480072390 -1.4050099268 C 1.3278940574 2.5113116858 -2.3821824031 C 1.3824851062 1.4635502562 -3.2141050273 C 1.4096695409 0.3002864127 -3.6231471606 C 1.2279726426 -1.0146453210 -3.7214391626 C 0.8651231102 -2.0889330765 -3.2516406407 C 0.4588076967 -3.0013453280 -2.3243080859 C 0.1213688974 -3.6625015502 -1.3351209221 C -0.2617203268 -3.8553101140 -0.0666387142 C -0.7229251998 -3.6509446659 1.0400269385 18 # ORCA AIMD Position Step 1966, t=1966.00 fs, E_Pot=-685.24033561 Hartree, Unit is Angstrom C -1.2368850489 -2.8212555608 1.9934365221 C -1.6240374499 -1.8639117677 2.6038155848 C -1.6981769251 -0.5791833449 3.0343977014 C -1.4667793648 0.6212922957 2.9476388633 C -1.0938913284 1.8641493846 2.6354181531 C -0.5817329232 2.7614328670 2.0189815811 C -0.0225475075 3.2754173133 0.9085353238 C 0.5343588119 3.4825563099 -0.1755343815 C 0.9565380827 3.1535513945 -1.4066303666 C 1.3315787841 2.5105310898 -2.3738925687 C 1.3836748741 1.4675605015 -3.2078865672 C 1.4125152145 0.3024914919 -3.6200423431 C 1.2279577346 -1.0130833042 -3.7144955784 C 0.8636848068 -2.0960669735 -3.2517304802 C 0.4545166070 -2.9965851638 -2.3319288483 C 0.1104240757 -3.6634728566 -1.3385375377 C -0.2689579815 -3.8553631847 -0.0710176728 C -0.7226615852 -3.6501312054 1.0366624526 18 # ORCA AIMD Position Step 1967, t=1967.00 fs, E_Pot=-685.23998506 Hartree, Unit is Angstrom C -1.2355143455 -2.8222702053 1.9861281613 C -1.6238032188 -1.8609079957 2.5919855759 C -1.6958010956 -0.5849114976 3.0282652876 C -1.4673244995 0.6167924637 2.9513288738 C -1.0889434559 1.8645359156 2.6403606181 C -0.5793203271 2.7611896907 2.0142825008 C -0.0213184609 3.2726520292 0.9149169306 C 0.5427268439 3.4837696060 -0.1699864987 C 0.9527786690 3.1590815125 -1.4083514589 C 1.3348113101 2.5101412397 -2.3654439724 C 1.3852875204 1.4699947726 -3.2022996293 C 1.4154080695 0.3065293114 -3.6168359082 C 1.2273765852 -1.0127603493 -3.7068830248 C 0.8624892062 -2.1027034282 -3.2518411615 C 0.4499127067 -2.9929530476 -2.3385822549 C 0.1002991141 -3.6632204625 -1.3437646873 C -0.2764250464 -3.8555984175 -0.0753426962 C -0.7227939565 -3.6487101281 1.0338300494 18 # ORCA AIMD Position Step 1968, t=1968.00 fs, E_Pot=-685.24028454 Hartree, Unit is Angstrom C -1.2337158502 -2.8247695427 1.9780460142 C -1.6237038646 -1.8570083897 2.5810456876 C -1.6932673187 -0.5899373625 3.0217106139 C -1.4682420988 0.6116667687 2.9556057036 C -1.0843827175 1.8641505832 2.6457951089 C -0.5766962027 2.7614023154 2.0090894352 C -0.0190125246 3.2707850668 0.9197601145 C 0.5501446383 3.4845979623 -0.1630885416 C 0.9493051366 3.1647301628 -1.4098270869 C 1.3376493965 2.5100265699 -2.3570785927 C 1.3873278528 1.4709220262 -3.1973103485 C 1.4183121042 0.3120893556 -3.6135405019 C 1.2262149346 -1.0136403424 -3.6985676693 C 0.8616917420 -2.1083852080 -3.2522593208 C 0.4448124368 -2.9908276057 -2.3438387189 C 0.0910526992 -3.6616454351 -1.3509288004 C -0.2840461341 -3.8560231424 -0.0798084109 C -0.7233307469 -3.6467492850 1.0315431211 18 # ORCA AIMD Position Step 1969, t=1969.00 fs, E_Pot=-685.24092997 Hartree, Unit is Angstrom C -1.2316816430 -2.8283466117 1.9695242331 C -1.6236271990 -1.8527040100 2.5707900643 C -1.6906221004 -0.5941575171 3.0148197295 C -1.4694058998 0.6063144177 2.9603814201 C -1.0801436041 1.8630458697 2.6515667440 C -0.5741698912 2.7616161640 2.0039447726 C -0.0154533424 3.2699609750 0.9227296120 C 0.5565932263 3.4850282913 -0.1549585942 C 0.9460572490 3.1706096934 -1.4107288624 C 1.3401409126 2.5100647140 -2.3490262507 C 1.3897930931 1.4706096402 -3.1928019232 C 1.4211817533 0.3186286033 -3.6102332219 C 1.2245099745 -1.0155155923 -3.6895687607 C 0.8613951912 -2.1128005539 -3.2531848456 C 0.4391251303 -2.9904109332 -2.3475178251 C 0.0826524175 -3.6587958581 -1.3598701777 C -0.2917533278 -3.8566281510 -0.0845897355 C -0.7242093426 -3.6443902502 1.0296585445 18 # ORCA AIMD Position Step 1970, t=1970.00 fs, E_Pot=-685.24138340 Hartree, Unit is Angstrom C -1.2296856465 -2.8324121350 1.9610405024 C -1.6234156860 -1.8486241930 2.5609331894 C -1.6879240983 -0.5975314546 3.0076904998 C -1.4706878649 0.6011690293 2.9655743244 C -1.0761164390 1.8613742910 2.6574566755 C -0.5720537315 2.7613512691 1.9993809533 C -0.0106124423 3.2702495900 0.9237737857 C 0.5621654973 3.4850882358 -0.1459378698 C 0.9430018782 3.1767857530 -1.4108023726 C 1.3423116612 2.5101636287 -2.3414585233 C 1.3926732057 1.4694700274 -3.1885970995 C 1.4239691951 0.3254528233 -3.6070397955 C 1.2223465345 -1.0180338657 -3.6799586820 C 0.8616294552 -2.1158313929 -3.2546955517 C 0.4328719520 -2.9916912266 -2.3497283618 C 0.0749754140 -3.6548645810 -1.3701650182 C -0.2994970687 -3.8573900795 -0.0898139332 C -0.7252987918 -3.6418427577 1.0278784791 18 # ORCA AIMD Position Step 1971, t=1971.00 fs, E_Pot=-685.24118885 Hartree, Unit is Angstrom C -1.2280270775 -2.8363249337 1.9531202839 C -1.6229116995 -1.8454001718 2.5511801782 C -1.6852315814 -0.6000625943 3.0004205692 C -1.4719731423 0.5966376748 2.9711146560 C -1.0721736665 1.8593384650 2.6632278653 C -0.5706108026 2.7601807354 1.9958339607 C -0.0046199493 3.2716310254 0.9231545209 C 0.5670561787 3.4848481077 -0.1365549892 C 0.9401489872 3.1832643577 -1.4099051728 C 1.3441560271 2.5102847830 -2.3344575990 C 1.3959552716 1.4679894696 -3.1844874283 C 1.4266280527 0.3318167327 -3.6041092194 C 1.2198510892 -1.0207414284 -3.6698557433 C 0.8623447970 -2.1175622152 -3.2567417710 C 0.4261890335 -2.9944403202 -2.3508665053 C 0.0678143925 -3.6501742206 -1.3811756131 C -0.3072493652 -3.8582788400 -0.0955492531 C -0.7264210302 -3.6393615506 1.0257899979 18 # ORCA AIMD Position Step 1972, t=1972.00 fs, E_Pot=-685.24023699 Hartree, Unit is Angstrom C -1.2269750637 -2.8395152609 1.9462373762 C -1.6219889456 -1.8435467897 2.5412883580 C -1.6825979000 -0.6017906565 2.9930922920 C -1.4731670295 0.5930571542 2.9769509416 C -1.0682010462 1.8571379441 2.6686670988 C -0.5700060790 2.7577986847 1.9935795072 C 0.0022341527 3.2739892646 0.9214375358 C 0.5715533915 3.4844177558 -0.1274844324 C 0.9375504099 3.1899868529 -1.4080172049 C 1.3456376881 2.5104600685 -2.3280004127 C 1.3996228705 1.4666442849 -3.1802692475 C 1.4291219268 0.3370276120 -3.6015847744 C 1.2171776448 -1.0231174403 -3.6594147399 C 0.8634204827 -2.1182692192 -3.2591608367 C 0.4193124978 -2.9982383084 -2.3515798487 C 0.0608947720 -3.6451583577 -1.3921105831 C -0.3150057706 -3.8592581639 -0.1018108714 C -0.7273835171 -3.6372113530 1.0229369406 18 # ORCA AIMD Position Step 1973, t=1973.00 fs, E_Pot=-685.23889663 Hartree, Unit is Angstrom C -1.2267157728 -2.8416000179 1.9407219507 C -1.6205819295 -1.8433586863 2.5311218961 C -1.6800643905 -0.6027833112 2.9857611604 C -1.4742007837 0.5906624591 2.9830488901 C -1.0641189956 1.8549253779 2.6736204268 C -0.5702848158 2.7540586328 1.9927001035 C 0.0095319451 3.2771270411 0.9194303398 C 0.5760028853 3.4839366894 -0.1194685958 C 0.9352970185 3.1968409909 -1.4052335665 C 1.3466966603 2.5107787949 -2.3219793957 C 1.4036596640 1.4658180941 -3.1757754674 C 1.4314247521 0.3405460524 -3.5995727393 C 1.2144932598 -1.0246268634 -3.6488107727 C 0.8646850546 -2.1183664668 -3.2617152317 C 0.4125472598 -3.0025390376 -2.3526801884 C 0.0539032209 -3.6403146561 -1.4021151724 C -0.3227759941 -3.8602947513 -0.1085832337 C -0.7280205339 -3.6356208563 1.0189108642 18 # ORCA AIMD Position Step 1974, t=1974.00 fs, E_Pot=-685.23791944 Hartree, Unit is Angstrom C -1.2273121964 -2.8424652022 1.9366936528 C -1.6187024724 -1.8448477923 2.5206862329 C -1.6776578167 -0.6031258552 2.9784534074 C -1.4750333166 0.5895689764 2.9893868748 C -1.0598987398 1.8527768182 2.6780154654 C -0.5713718032 2.7489845227 1.9930928496 C 0.0167919505 3.2807977176 0.9180525666 C 0.5807520718 3.4835573676 -0.1132103719 C 0.9335077532 3.2036786340 -1.4017397982 C 1.3472617575 2.5113640614 -2.3162396374 C 1.4080510250 1.4657317832 -3.1709043469 C 1.4335205892 0.3420681412 -3.5981140071 C 1.2119571681 -1.0247848963 -3.6382192978 C 0.8659501332 -2.1183190144 -3.2641479669 C 0.4062128393 -3.0067757420 -2.3549990048 C 0.0465355559 -3.6361323225 -1.4103979795 C -0.3305726275 -3.8613648408 -0.1158417633 C -0.7282311420 -3.6347413424 1.0134376050 18 # ORCA AIMD Position Step 1975, t=1975.00 fs, E_Pot=-685.23799197 Hartree, Unit is Angstrom C -1.2286843339 -2.8423055819 1.9340294548 C -1.6164455701 -1.8477234222 2.5101457293 C -1.6753907998 -0.6029093245 2.9711710522 C -1.4756492341 0.5897695151 2.9959465973 C -1.0555726766 1.8506773708 2.6818696691 C -0.5730872810 2.7427622628 1.9945023041 C 0.0235573305 3.2847495896 0.9181586676 C 0.5860729825 3.4834207682 -0.1092357961 C 0.9323138637 3.2103356914 -1.3977822900 C 1.3472669555 2.5123394046 -2.3106264070 C 1.4127805143 1.4664044340 -3.1656371904 C 1.4354037302 0.3415745020 -3.5971677377 C 1.2096978416 -1.0232339503 -3.6277986668 C 0.8670493315 -2.1185403547 -3.2662398364 C 0.4005754944 -3.0104882731 -2.3592035634 C 0.0385624909 -3.6329954876 -1.4163874267 C -0.3383993073 -3.8624595854 -0.1235654621 C -0.7280037784 -3.6346193137 1.0064421274 18 # ORCA AIMD Position Step 1976, t=1976.00 fs, E_Pot=-685.23917530 Hartree, Unit is Angstrom C -1.2306126195 -2.8416126585 1.9323730351 C -1.6139850160 -1.8514163736 2.4998166696 C -1.6732642549 -0.6022178608 2.9639037594 C -1.4760555544 0.5911406052 3.0027037579 C -1.0512352358 1.8485236115 2.6852867140 C -0.5751715895 2.7357177371 1.9965654338 C 0.0294914728 3.2887690462 0.9203486842 C 0.5920792748 3.4836306845 -0.1077473165 C 0.9318430846 3.2166520226 -1.3936380713 C 1.3466680921 2.5137927270 -2.3050339201 C 1.4178249333 1.4676610475 -3.1600378792 C 1.4370789229 0.3393360361 -3.5966098512 C 1.2077919365 -1.0198207956 -3.6176751923 C 0.8678724580 -2.1192964348 -3.2678561542 C 0.3957822756 -3.0134375195 -2.3656230215 C 0.0298959022 -3.6310910748 -1.4198823273 C -0.3462418170 -3.8635888064 -0.1317385506 C -0.7274232385 -3.6351919397 0.9980771005 18 # ORCA AIMD Position Step 1977, t=1977.00 fs, E_Pot=-685.24072799 Hartree, Unit is Angstrom C -1.2327735764 -2.8410961738 1.9311949899 C -1.6115494507 -1.8551628009 2.4901193259 C -1.6712703491 -0.6011157851 2.9566388386 C -1.4762781164 0.5934577916 3.0096254430 C -1.0470287589 1.8461462819 2.6884394969 C -0.5773191869 2.7282732425 1.9988655874 C 0.0344536210 3.2927148053 0.9248262916 C 0.5986743106 3.4842355887 -0.1085217532 C 0.9322006559 3.2224955002 -1.3895832283 C 1.3454585176 2.5157466836 -2.2994385254 C 1.4231511165 1.4691832846 -3.1542318390 C 1.4385650729 0.3358708945 -3.5962504567 C 1.2062487103 -1.0146486379 -3.6079284314 C 0.8683897816 -2.1206399122 -3.2689753406 C 0.3918160484 -3.0156677724 -2.3741513518 C 0.0206241243 -3.6303598809 -1.4211382014 C -0.3540711688 -3.8647824536 -0.1403458842 C -0.7266564381 -3.6363056818 0.9887015515 18 # ORCA AIMD Position Step 1978, t=1978.00 fs, E_Pot=-685.24163413 Hartree, Unit is Angstrom C -1.2348042564 -2.8415419048 1.9298967841 C -1.6093803761 -1.8581433783 2.4814933547 C -1.6693934031 -0.5996447646 2.9493642232 C -1.4763567829 0.5964311301 3.0166748202 C -1.0431140607 1.8433470221 2.6915401287 C -0.5792181534 2.7208852858 2.0009863547 C 0.0385159726 3.2965275852 0.9313824495 C 0.6055603209 3.4852302557 -0.1109197408 C 0.9334572283 3.2277851043 -1.3858582416 C 1.3436764284 2.5181319036 -2.2939217236 C 1.4287189172 1.4706039264 -3.1483594500 C 1.4398968418 0.3318540346 -3.5958657758 C 1.2050096630 -1.0080741180 -3.5985822835 C 0.8686504782 -2.1224079814 -3.2696800999 C 0.3885023680 -3.0174775000 -2.3842917343 C 0.0109920163 -3.6305191937 -1.4208347686 C -0.3618559331 -3.8660922246 -0.1493687241 C -0.7259226826 -3.6377533767 0.9788147826 18 # ORCA AIMD Position Step 1979, t=1979.00 fs, E_Pot=-685.24138554 Hartree, Unit is Angstrom C -1.2363867054 -2.8436232998 1.9279444393 C -1.6076723445 -1.8596681682 2.4742923278 C -1.6676136943 -0.5978216154 2.9420728075 C -1.4763403971 0.5997423822 3.0238195298 C -1.0396355579 1.8399533306 2.6947965599 C -0.5805912311 2.7139713338 2.0025709562 C 0.0419217976 3.3002192159 0.9394845995 C 0.6123055165 3.4865709736 -0.1140118939 C 0.9356407327 3.2325048737 -1.3826350346 C 1.3414036870 2.5207870667 -2.2886659473 C 1.4344856512 1.4715927101 -3.1425376841 C 1.4411242196 0.3280089122 -3.5952333661 C 1.2039636985 -1.0006434910 -3.5896119697 C 0.8687643434 -2.1242729127 -3.2701283438 C 0.3855584658 -3.0193245572 -2.3953041915 C 0.0013405107 -3.6311500226 -1.4199303062 C -0.3695771078 -3.8675861669 -0.1587743466 C -0.7254539464 -3.6393199829 0.9689604462 18 # ORCA AIMD Position Step 1980, t=1980.00 fs, E_Pot=-685.24027877 Hartree, Unit is Angstrom C -1.2373234663 -2.8477242471 1.9249897731 C -1.6065186674 -1.8593464867 2.4686947095 C -1.6659115668 -0.5956463743 2.9347665629 C -1.4762817100 0.6030815201 3.0310357517 C -1.0366878276 1.8358747117 2.6983639919 C -0.5812317635 2.7078456929 2.0033699104 C 0.0450041185 3.3038452534 0.9484355840 C 0.6184383226 3.4881985128 -0.1167698665 C 0.9387388717 3.2367029458 -1.3799951114 C 1.3387554940 2.5234752083 -2.2839342252 C 1.4404084992 1.4719207594 -3.1368346157 C 1.4423065600 0.3250066549 -3.5941607467 C 1.2029745922 -0.9929945758 -3.5809648239 C 0.8688668037 -2.1258313271 -3.2705039100 C 0.3826694552 -3.0216984325 -2.4063986693 C -0.0079680893 -3.6318053133 -1.4194668280 C -0.3772376481 -3.8693405659 -0.1685001275 C -0.7254579213 -3.6408219885 0.9596326607 18 # ORCA AIMD Position Step 1981, t=1981.00 fs, E_Pot=-685.23906302 Hartree, Unit is Angstrom C -1.2375807437 -2.8538326115 1.9209434835 C -1.6058816466 -1.8571851688 2.4646579729 C -1.6642721803 -0.5931171677 2.9274599349 C -1.4762326886 0.6061763340 3.0383091883 C -1.0342930125 1.8311477534 2.7023057689 C -0.5810248201 2.7026771685 2.0032713059 C 0.0481032203 3.3074753824 0.9575280266 C 0.6235329362 3.4900551960 -0.1182536138 C 0.9427038768 3.2404783419 -1.3779185571 C 1.3358667235 2.5259163970 -2.2800340344 C 1.4464450888 1.4714932866 -3.1312617466 C 1.4435053148 0.3233872224 -3.5925048394 C 1.2019090043 -0.9857524938 -3.5725846374 C 0.8690826964 -2.1266997033 -3.2709671458 C 0.3795579896 -3.0250095190 -2.4168992488 C -0.0166126526 -3.6321008644 -1.4203918458 C -0.3848643458 -3.8714283148 -0.1784421300 C -0.7260904541 -3.6421343334 0.9512017593 18 # ORCA AIMD Position Step 1982, t=1982.00 fs, E_Pot=-685.23838760 Hartree, Unit is Angstrom C -1.2372874904 -2.8615375634 1.9159805585 C -1.6055989061 -1.8535797990 2.4619314643 C -1.6626902869 -0.5902514256 2.9201804198 C -1.4762401223 0.6088134847 3.0456331487 C -1.0323937080 1.8259562035 2.7065727495 C -0.5799530639 2.6984755418 2.0023100193 C 0.0515047729 3.3111704035 0.9661577987 C 0.6272698212 3.4920921707 -0.1177546192 C 0.9474586139 3.2439586270 -1.3762891944 C 1.3328750225 2.5278312296 -2.2772664235 C 1.4525533271 1.4703537728 -3.1257807849 C 1.4447755781 0.3235011717 -3.5901833357 C 1.2006598818 -0.9794387513 -3.5644321759 C 0.8694960778 -2.1265943305 -3.2716163855 C 0.3760350377 -3.0295128520 -2.4263500331 C -0.0243545024 -3.6317708452 -1.4234268488 C -0.3925022272 -3.8739064681 -0.1884522489 C -0.7274387640 -3.6432033535 0.9438671100 18 # ORCA AIMD Position Step 1983, t=1983.00 fs, E_Pot=-685.23847338 Hartree, Unit is Angstrom C -1.2366964582 -2.8701229439 1.9104897862 C -1.6054245754 -1.8492118778 2.4601186380 C -1.6611705987 -0.5870993711 2.9129690609 C -1.4763446351 0.6108452048 3.0530042830 C -1.0308568871 1.8206260484 2.7110037766 C -0.5780930299 2.6951028753 2.0006579348 C 0.0554048264 3.3149684509 0.9738882771 C 0.6294671510 3.4942700964 -0.1148796138 C 0.9529110743 3.2472663027 -1.3749222394 C 1.3298984596 2.5289988241 -2.2758614929 C 1.4586922866 1.4686581231 -3.1203255068 C 1.4461557987 0.3254817051 -3.5871748929 C 1.1991643093 -0.9744109439 -3.5564989922 C 0.8701319368 -2.1253759341 -3.2724699116 C 0.3720304973 -3.0352728454 -2.4345630462 C -0.0310631893 -3.6306946986 -1.4289830782 C -0.4002028153 -3.8768065706 -0.1983470356 C -0.7295149775 -3.6440484901 0.9376354829 18 # ORCA AIMD Position Step 1984, t=1984.00 fs, E_Pot=-685.23910250 Hartree, Unit is Angstrom C -1.2361262320 -2.8787140876 1.9049882434 C -1.6050839996 -1.8448941921 2.4587619438 C -1.6597266872 -0.5837516155 2.9058769608 C -1.4765785837 0.6121917550 3.0604186096 C -1.0294959126 1.8155824697 2.7153538288 C -0.5755931857 2.6923135756 1.9985883042 C 0.0598936109 3.3188768751 0.9804826721 C 0.6300922648 3.4965576870 -0.1095811973 C 0.9589679943 3.2504879985 -1.3736036057 C 1.3270167166 2.5293104821 -2.2759186731 C 1.4648246577 1.4666429296 -3.1148227211 C 1.4476602678 0.3292272464 -3.5835166151 C 1.1974144143 -0.9708187166 -3.5488126202 C 0.8709503662 -2.1230675315 -3.2734658284 C 0.3676036938 -3.0421582618 -2.4416297368 C -0.0367313831 -3.6289061476 -1.4371168741 C -0.4080116870 -3.8801280692 -0.2079311345 C -0.7322608378 -3.6447550361 0.9323294738 18 # ORCA AIMD Position Step 1985, t=1985.00 fs, E_Pot=-685.23980704 Hartree, Unit is Angstrom C -1.2359038553 -2.8864278027 1.9000267906 C -1.6043192607 -1.8414207257 2.4574199390 C -1.6583805572 -0.5803307944 2.8989567851 C -1.4769639986 0.6128278226 3.0678706463 C -1.0280988990 1.8112924560 2.7193354865 C -0.5726467665 2.6897986067 1.9964391823 C 0.0649526217 3.3228748922 0.9859115542 C 0.6292636638 3.4989371945 -0.1021412185 C 0.9655474997 3.2536416766 -1.3721484359 C 1.3242583022 2.5288086229 -2.2773609138 C 1.4709180406 1.4646027325 -3.1092019208 C 1.4492852766 0.3344247566 -3.5793000656 C 1.1954507282 -0.9686085721 -3.5414304117 C 0.8718581251 -2.1198501025 -3.2744813818 C 0.3629255646 -3.0498652952 -2.4478920911 C -0.0414723637 -3.6265858582 -1.4475374780 C -0.4159664250 -3.8838309619 -0.2170167541 C -0.7355591526 -3.6454615171 0.9276135947 18 # ORCA AIMD Position Step 1986, t=1986.00 fs, E_Pot=-685.24014717 Hartree, Unit is Angstrom C -1.2363079290 -2.8925139164 1.8960941524 C -1.6029306519 -1.8394353719 2.4557326613 C -1.6571555628 -0.5769897501 2.8922534193 C -1.4775096883 0.6127870687 3.0753506437 C -1.0264652094 1.8081808755 2.7226749534 C -0.5694493600 2.6872558561 1.9945416645 C 0.0704579512 3.3269079250 0.9903604966 C 0.6272298632 3.5014044176 -0.0931233678 C 0.9725900255 3.2566769761 -1.3704241053 C 1.3215998251 2.5276939772 -2.2799338667 C 1.4769518424 1.4628463522 -3.1034091662 C 1.4510038881 0.3405800627 -3.5746561813 C 1.1933631926 -0.9675244071 -3.5344326620 C 0.8727187871 -2.1160323835 -3.2753542746 C 0.3582613684 -3.0579590093 -2.4539046063 C -0.0455142330 -3.6240425040 -1.4596465457 C -0.4240872456 -3.8878477303 -0.2254667128 C -0.7392679039 -3.6463251873 0.9230746281 18 # ORCA AIMD Position Step 1987, t=1987.00 fs, E_Pot=-685.23994704 Hartree, Unit is Angstrom C -1.2375297871 -2.8964513769 1.8935404756 C -1.6007956077 -1.8393507727 2.4534613571 C -1.6560727296 -0.5738959745 2.8857986168 C -1.4782088121 0.6121489207 3.0828406751 C -1.0244390181 1.8065638725 2.7251596112 C -0.5661672856 2.6844387349 1.9931766438 C 0.0761994557 3.3308945733 0.9941983649 C 0.6243402049 3.5039732268 -0.0832979076 C 0.9800576721 3.2594806801 -1.3683674149 C 1.3189744482 2.5263051165 -2.2832300081 C 1.4829200459 1.4616632535 -3.0974147549 C 1.4527757305 0.3470923413 -3.5697390988 C 1.1912748652 -0.9671613997 -3.5279118632 C 0.8733776037 -2.1120020063 -3.2759161991 C 0.3539269304 -3.0659404926 -2.4603472671 C -0.0491670736 -3.6216715506 -1.4726393003 C -0.4323770299 -3.8920919696 -0.2332112556 C -0.7432526896 -3.6474901119 0.9183045352 18 # ORCA AIMD Position Step 1988, t=1988.00 fs, E_Pot=-685.23940719 Hartree, Unit is Angstrom C -1.2396441274 -2.8980125646 1.8925176022 C -1.5978772453 -1.8413001837 2.4505115463 C -1.6551484621 -0.5712261487 2.8796075724 C -1.4790360129 0.6110340981 3.0903090378 C -1.0219376753 1.8065932496 2.7266773432 C -0.5629092894 2.6812023792 1.9925328244 C 0.0819084478 3.3347331982 0.9979276907 C 0.6210050721 3.5066731921 -0.0735546939 C 0.9879247883 3.2619050235 -1.3659678577 C 1.3162913135 2.5250672310 -2.2867509580 C 1.4888301571 1.4612911309 -3.0912180867 C 1.4545530023 0.3533356853 -3.5647047553 C 1.1893265689 -0.9670335967 -3.5219630883 C 0.8736829220 -2.1081678711 -3.2760199072 C 0.3502394374 -3.0733245473 -2.4679147460 C -0.0527754572 -3.6198962009 -1.4856375782 C -0.4408201736 -3.8964709001 -0.2402587601 C -0.7474207521 -3.6490502186 0.9129899094 18 # ORCA AIMD Position Step 1989, t=1989.00 fs, E_Pot=-685.23898709 Hartree, Unit is Angstrom C -1.2425956318 -2.8972923962 1.8929469824 C -1.5942266559 -1.8451219034 2.4469413612 C -1.6543912031 -0.5691448441 2.8736854060 C -1.4799445561 0.6095909499 3.0977022707 C -1.0189684478 1.8082226997 2.7272400500 C -0.5597148259 2.6775261578 1.9926888462 C 0.0872965329 3.3383177122 1.0020954483 C 0.6176459015 3.5095418600 -0.0647850253 C 0.9961638045 3.2638005947 -1.3632476828 C 1.3134591927 2.5244314810 -2.2899810664 C 1.4946992536 1.4618783005 -3.0848589339 C 1.4562878662 0.3587522514 -3.5596852319 C 1.1876573000 -0.9666603415 -3.5166732095 C 0.8735109123 -2.1048883491 -3.2755665909 C 0.3474573623 -3.0797279958 -2.4771743970 C -0.0566583728 -3.6190935733 -1.4978471564 C -0.4493807020 -3.9008951449 -0.2466901531 C -0.7517418128 -3.6510291863 0.9069701885 18 # ORCA AIMD Position Step 1990, t=1990.00 fs, E_Pot=-685.23896143 Hartree, Unit is Angstrom C -1.2461965647 -2.8947258785 1.8945083776 C -1.5899840676 -1.8503520440 2.4429639503 C -1.6537983553 -0.5677958409 2.8680311839 C -1.4808711302 0.6079864544 3.1049408228 C -1.0156392924 1.8112002122 2.7269943790 C -0.5565464816 2.6735243235 1.9936024607 C 0.0921113857 3.3415539066 1.0071826915 C 0.6146342820 3.5126138133 -0.0577657963 C 1.0047277378 3.2650547323 -1.3602191602 C 1.3104115980 2.5248034228 -2.2924552417 C 1.5005429718 1.4634611112 -3.0784202282 C 1.4579440927 0.3629257305 -3.5547749297 C 1.1863789601 -0.9656497703 -3.5121090892 C 0.8727922412 -2.1024057148 -3.2745270138 C 0.3457174208 -3.0849481046 -2.4884263229 C -0.0610406231 -3.6195209792 -1.5087094143 C -0.4580073126 -3.9052858567 -0.2526529572 C -0.7562504577 -3.6533671038 0.9002720949 18 # ORCA AIMD Position Step 1991, t=1991.00 fs, E_Pot=-685.23920713 Hartree, Unit is Angstrom C -1.2501443834 -2.8910553031 1.8966678068 C -1.5853697501 -1.8562557108 2.4389339130 C -1.6533571050 -0.5672774221 2.8626489639 C -1.4817424694 0.6063830446 3.1119166053 C -1.0121512637 1.8150861369 2.7262145568 C -0.5532959653 2.6694370022 1.9951215665 C 0.0961966637 3.3443827326 1.0134783415 C 0.6122334994 3.5159000267 -0.0530285981 C 1.0135413277 3.2656192689 -1.3568574711 C 1.3071205955 2.5264884711 -2.2938303245 C 1.5063718433 1.4659502103 -3.0720279861 C 1.4594972929 0.3656402968 -3.5500087153 C 1.1855624585 -0.9637733806 -3.5083085243 C 0.8715257362 -2.1007856149 -3.2729528523 C 0.3449948607 -3.0890165005 -2.5016061873 C -0.0660088568 -3.6212604810 -1.5180076884 C -0.4666326340 -3.9095822071 -0.2583420184 C -0.7610385221 -3.6559334329 0.8930947801 18 # ORCA AIMD Position Step 1992, t=1992.00 fs, E_Pot=-685.23924489 Hartree, Unit is Angstrom C -1.2540617138 -2.8872428555 1.8987473172 C -1.5806616413 -1.8619095387 2.4353062539 C -1.6530432860 -0.5676250792 2.8575526967 C -1.4824808968 0.6049143645 3.1185011849 C -1.0087749864 1.8193052777 2.7252737195 C -0.5498069439 2.6655970085 1.9970108970 C 0.0995366044 3.3468017971 1.0209854560 C 0.6105555812 3.5193759702 -0.0507632944 C 1.0225004425 3.2655301412 -1.3530801320 C 1.3036070280 2.5296415911 -2.2939292795 C 1.5121851289 1.4691476856 -3.0658364658 C 1.4609403804 0.3669050001 -3.5453581045 C 1.1852263494 -0.9610045591 -3.5052734601 C 0.8697843363 -2.0998932880 -3.2709766348 C 0.3450949310 -3.0922042096 -2.5162764127 C -0.0715009309 -3.6242102684 -1.5258874239 C -0.4751806849 -3.9137414922 -0.2639804721 C -0.7662339978 -3.6585536916 0.8857571256 18 # ORCA AIMD Position Step 1993, t=1993.00 fs, E_Pot=-685.23873595 Hartree, Unit is Angstrom C -1.2575633897 -2.8843120956 1.9000378320 C -1.5761483591 -1.8663591228 2.4325570549 C -1.6528216358 -0.5687845936 2.8527740745 C -1.4830164711 0.6036624971 3.1245544645 C -1.0058121778 1.8232280673 2.7245909931 C -0.5459096194 2.6623627066 1.9990119623 C 0.1022753463 3.3488786774 1.0293883248 C 0.6095501932 3.5229801938 -0.0507913495 C 1.0314802915 3.2649085205 -1.3487399988 C 1.2999407499 2.5342534882 -2.2927578591 C 1.5179692656 1.4727810604 -3.0600076193 C 1.4622854702 0.3669347415 -3.5407369085 C 1.1853374152 -0.9575092010 -3.5029702906 C 0.8677082661 -2.0994088497 -3.2687979721 C 0.3456877752 -3.0949710358 -2.5317195158 C -0.0773371464 -3.6281262810 -1.5327839049 C -0.4835824842 -3.9177381161 -0.2697873969 C -0.7719707398 -3.6610463207 0.8786146093 18 # ORCA AIMD Position Step 1994, t=1994.00 fs, E_Pot=-685.23786185 Hartree, Unit is Angstrom C -1.2603311955 -2.8831454500 1.8999297030 C -1.5720694593 -1.8688164539 2.4310813266 C -1.6526496612 -0.5706095048 2.8483670890 C -1.4832936207 0.6026492397 3.1299362664 C -1.0035434511 1.8262695166 2.7245608310 C -0.5414610766 2.6600463133 2.0009042281 C 0.1046861419 3.3507420933 1.0381135149 C 0.6090351814 3.5266239124 -0.0526252441 C 1.0403478156 3.2639502032 -1.3436323051 C 1.2962350858 2.5401491932 -2.2905008559 C 1.5236969792 1.4765630667 -3.0546824427 C 1.4635611197 0.3660981836 -3.5360185897 C 1.1858245837 -0.9535948378 -3.5013401147 C 0.8654772724 -2.0988969682 -3.2666499938 C 0.3463748361 -3.0978690476 -2.5470940008 C -0.0832776330 -3.6326959241 -1.5392815193 C -0.4917841581 -3.9215576813 -0.2759510468 C -0.7783644570 -3.6632552570 0.8719772705 18 # ORCA AIMD Position Step 1995, t=1995.00 fs, E_Pot=-685.23718927 Hartree, Unit is Angstrom C -1.2621802291 -2.8842771824 1.8980394236 C -1.5685597065 -1.8688630849 2.4310896277 C -1.6524822109 -0.5728700168 2.8444101547 C -1.4832758778 0.6018420310 3.1345142351 C -1.0021782527 1.8279855310 2.7254776442 C -0.5363859403 2.6588400494 2.0025690495 C 0.1071114721 3.3525581788 1.0464476502 C 0.6087539657 3.5302089986 -0.0555876838 C 1.0489742079 3.2628993833 -1.3375222547 C 1.2926353395 2.5470171916 -2.2874875314 C 1.5293271107 1.4802451117 -3.0499591424 C 1.4648064666 0.3648467640 -3.5310606737 C 1.1865983116 -0.9496366085 -3.5003129832 C 0.8632744198 -2.0979037070 -3.2647590415 C 0.3467659836 -3.1014341539 -2.5615938379 C -0.0890824742 -3.6376112779 -1.5459631873 C -0.4997532253 -3.9251874661 -0.2826000338 C -0.7854886088 -3.6650748062 0.8660397530 18 # ORCA AIMD Position Step 1996, t=1996.00 fs, E_Pot=-685.23716437 Hartree, Unit is Angstrom C -1.2630954206 -2.8877568466 1.8942917971 C -1.5656176702 -1.8665807405 2.4325405595 C -1.6522771871 -0.5752772981 2.8410032083 C -1.4829461961 0.6011720636 3.1381729093 C -1.0018148433 1.8281435005 2.7274789245 C -0.5307063195 2.6587672565 2.0040287263 C 0.1098953380 3.3544996663 1.0536695245 C 0.6084351771 3.5336455653 -0.0589430893 C 1.0572441830 3.2620094701 -1.3301915336 C 1.2893039277 2.5544590434 -2.2841319554 C 1.5348033615 1.4836546267 -3.0458834950 C 1.4660649612 0.3636417457 -3.5257293658 C 1.1875706905 -0.9460004752 -3.4998227650 C 0.8612483473 -2.0960584025 -3.2633031610 C 0.3465453372 -3.1060867648 -2.5745716298 C -0.0945562761 -3.6426215296 -1.5532900418 C -0.5074760975 -3.9286054306 -0.2897831871 C -0.7933588283 -3.6664655228 0.8608392103 18 # ORCA AIMD Position Step 1997, t=1997.00 fs, E_Pot=-685.23774596 Hartree, Unit is Angstrom C -1.2632265192 -2.8931429152 1.8889287424 C -1.5631125651 -1.8625476450 2.4351399868 C -1.6520004706 -0.5775196661 2.8382592753 C -1.4823048251 0.6005580607 3.1408214571 C -1.0024211229 1.8267534060 2.7305189102 C -0.5245492540 2.6596715582 2.0054501689 C 0.1133189344 3.3567118587 1.0591733741 C 0.6078427901 3.5368676559 -0.0620087606 C 1.0650700778 3.2614965758 -1.3215017459 C 1.2864003519 2.5620560423 -2.2808547306 C 1.5400577428 1.4867120614 -3.0424472590 C 1.4673767924 0.3628908030 -3.5199213188 C 1.1886721789 -0.9429772389 -3.4998164693 C 0.8594821225 -2.0931595517 -3.2623800834 C 0.3455191080 -3.1120579594 -2.5856185802 C -0.0995771864 -3.6475641872 -1.5615258762 C -0.5149544668 -3.9317756512 -0.2974623130 C -0.8019239563 -3.6674566015 0.8562404832 18 # ORCA AIMD Position Step 1998, t=1998.00 fs, E_Pot=-685.23852056 Hartree, Unit is Angstrom C -1.2628422028 -2.8996297136 1.8824411752 C -1.5608269336 -1.8576945893 2.4384102434 C -1.6516296905 -0.5793087014 2.8362884868 C -1.4813667801 0.5999283119 3.1424035395 C -1.0038401605 1.8240534700 2.7343826735 C -0.5181240488 2.6612513810 2.0071074905 C 0.1175538855 3.3592840668 1.0625663894 C 0.6068081919 3.5398439665 -0.0642355038 C 1.0724070560 3.2614929507 -1.3114561861 C 1.2840600061 2.5694427219 -2.2779971431 C 1.5450177781 1.4894321177 -3.0395938395 C 1.4687733514 0.3628978555 -3.5135756683 C 1.1898631708 -0.9407336832 -3.5002581819 C 0.8579753577 -2.0892238757 -3.2619909315 C 0.3436387793 -3.1193535225 -2.5946012486 C -0.1041100050 -3.6523770170 -1.5707106140 C -0.5222039576 -3.9346483955 -0.3055252485 C -0.8110713007 -3.6681417463 0.8519519699 18 # ORCA AIMD Position Step 1999, t=1999.00 fs, E_Pot=-685.23902607 Hartree, Unit is Angstrom C -1.2622654881 -2.9062445372 1.8754556353 C -1.5585140917 -1.8530868767 2.4417979551 C -1.6511547295 -0.5804266970 2.8351806961 C -1.4801584096 0.5992339666 3.1429038681 C -1.0058190633 1.8204567110 2.7387344280 C -0.5116769242 2.6631285996 2.0093163055 C 0.1226348233 3.3622297106 1.0637327423 C 0.6052474705 3.5425845536 -0.0652582765 C 1.0792646118 3.2620143138 -1.3002415676 C 1.2823769647 2.5763688233 -2.2757495846 C 1.5496166569 1.4919109838 -3.0372286342 C 1.4702734939 0.3638328917 -3.5066768213 C 1.1911387756 -0.9392895071 -3.5011299210 C 0.8566451522 -2.0844853913 -3.2620446979 C 0.3409969404 -3.1277623311 -2.6016556222 C -0.1082072727 -3.6570962439 -1.5806740625 C -0.5292526968 -3.9371681780 -0.3138129422 C -0.8206452990 -3.6686637447 0.8475666278 18 # ORCA AIMD Position Step 2000, t=2000.00 fs, E_Pot=-685.23902046 Hartree, Unit is Angstrom C -1.2618128284 -2.9120392339 1.8686133094 C -1.5559479655 -1.8497172651 2.4447787041 C -1.6505757925 -0.5807603954 2.8349931416 C -1.4787159572 0.5984489112 3.1423490544 C -1.0080484988 1.8164810892 2.7431787500 C -0.5054438164 2.6649220823 2.0123681921 C 0.1284545360 3.3654797086 1.0628532317 C 0.6031631104 3.5451407768 -0.0649186544 C 1.0857094841 3.2629517382 -1.2882343282 C 1.2813952855 2.5827367401 -2.2741127235 C 1.5538021579 1.4943028628 -3.0352348337 C 1.4718815829 0.3657250647 -3.4992500603 C 1.1925270005 -0.9385292072 -3.5024267948 C 0.8553454596 -2.0793419327 -3.2623851403 C 0.3377999608 -3.1369048296 -2.6071413154 C -0.1119952721 -3.6618405883 -1.5910844148 C -0.5361410381 -3.9392836375 -0.3221436201 C -0.8304723820 -3.6691907398 0.8426223755