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NEB Path iteration = 7 # algorithm = 0 # nbeads = 10 # nhist = 5 # natoms = 3 # kbeads = 0.10000000000000001 # stepsize = 1.0000000000000002 # trust = 0.10000000000000001 # path energy = -315.35155219499222 # path distance = 4.1515495079090723 # dE = 1.3480287297085169E-003 # Gmax = 4.7623182473567286E-003 # Grms = 1.9620736406116918E-004 # Xmax = 1.0432921962792108E-002 # Xrms = 9.0545047623323939E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349948 0.11111111111111110 -75.973950006279395 0.22222222222222221 -75.973922099286469 0.33333333333333331 -75.959023442627469 0.44444444444444442 -75.925821871651578 0.55555555555555558 -75.925791005271691 0.66666666666666663 -75.958807965368081 0.77777777777777779 -75.973906992366068 0.88888888888888884 -75.973955523522335 1.0000000000000000 -75.970000163962553 #------------------------------------------------------- # NEB Path iteration = 8 # algorithm = 0 # nbeads = 10 # nhist = 5 # natoms = 3 # kbeads = 0.10000000000000001 # stepsize = 1.0000000000000002 # trust = 0.10000000000000001 # path energy = -317.10482993684519 # path distance = 4.1746254354808592 # dE = 7.2840318732403375E-004 # Gmax = 3.8974247989983536E-003 # Grms = 1.4071515134910328E-004 # Xmax = 4.4316922008516002E-003 # Xrms = 3.0783699177421990E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349948 0.11111111111111110 -75.973954089707149 0.22222222222222221 -75.973925866467383 0.33333333333333331 -75.959135356893071 0.44444444444444442 -75.925914228044121 0.55555555555555558 -75.925877044369741 0.66666666666666663 -75.958909904465784 0.77777777777777779 -75.973912851735108 0.88888888888888884 -75.973959071882391 1.0000000000000000 -75.970000163962553 #------------------------------------------------------- # NEB Path iteration = 9 # algorithm = 0 # nbeads = 10 # nhist = 5 # natoms = 3 # kbeads = 0.10000000000000001 # stepsize = 1.0000000000000002 # trust = 0.10000000000000001 # path energy = -317.10939098366714 # path distance = 4.1746842152407426 # dE = 2.0497129119689816E-004 # Gmax = 3.7066592470093541E-003 # Grms = 1.2658431645135059E-004 # Xmax = 1.6907533508330186E-003 # Xrms = 7.0357575674551761E-005 #------------------------------------------------------- 0.0000000000000000 -75.970000166349948 0.11111111111111110 -75.973958690668695 0.22222222222222221 -75.973931762409151 0.33333333333333331 -75.959341499434814 0.44444444444444442 -75.926078070943930 0.55555555555555558 -75.926027898408435 0.66666666666666663 -75.959099807430249 0.77777777777777779 -75.973922400767137 0.88888888888888884 -75.973962335964728 1.0000000000000000 -75.970000163962553 #------------------------------------------------------- # NEB Path iteration = 10 # algorithm = 0 # nbeads = 10 # nhist = 5 # natoms = 3 # kbeads = 0.10000000000000001 # stepsize = 1.0000000000000002 # trust = 0.10000000000000001 # path energy = -317.08783385461606 # path distance = 4.1743983259837396 # dE = 3.5606107361729755E-004 # Gmax = 3.3527592771824340E-003 # Grms = 1.0762830001601449E-004 # Xmax = 3.7066589486174362E-003 # Xrms = 1.2658431645135043E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349948 0.11111111111111110 -75.973959974701629 0.22222222222222221 -75.973934633484220 0.33333333333333331 -75.959428442973547 0.44444444444444442 -75.926141533087886 0.55555555555555558 -75.926084814408910 0.66666666666666663 -75.959181749050259 0.77777777777777779 -75.973926796378535 0.88888888888888884 -75.973963002689217 1.0000000000000000 -75.970000163962553 #------------------------------------------------------- # NEB Path iteration = 1 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 1.0000000000000000 # trust = 0.10000000000000001 # path energy = -312.10118685209983 # path distance = 4.1087544082966190 # dE = 2.2801764923994080E-314 # Gmax = 6.9532288081378173E-310 # Grms = 6.9532288081413746E-310 # Xmax = 6.9532288081611372E-310 # Xrms = 2.2773744252744986E-314 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973538285312742 0.10526315789473684 -75.973956424771188 0.15789473684210525 -75.973964905305138 0.21052631578947367 -75.973948760882550 0.26315789473684209 -75.971563252927766 0.31578947368421051 -75.964083809872491 0.36842105263157893 -75.947918821515117 0.42105263157894735 -75.931986202320729 0.47368421052631576 -75.921704132674776 0.52631578947368418 -75.921669240592607 0.57894736842105265 -75.931905457502069 0.63157894736842102 -75.947713407075213 0.68421052631578949 -75.963852217759879 0.73684210526315785 -75.971477748218234 0.78947368421052633 -75.973955644340265 0.84210526315789469 -75.973963314083306 0.89473684210526316 -75.973957868032230 0.94736842105263153 -75.973539981896920 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 2 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 1.0000000000000000 # trust = 0.10000000000000001 # path energy = -314.36823466187286 # path distance = 4.1385900942089293 # dE = 227.81751409716088 # Gmax = 2.4799212605788223E-002 # Grms = 3.9790736034620586E-004 # Xmax = 8.7413848109456627E-003 # Xrms = 2.7165589031455996E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973777216392577 0.10526315789473684 -75.973959278665305 0.15789473684210525 -75.973965159728962 0.21052631578947367 -75.973951249541329 0.26315789473684209 -75.971997695739276 0.31578947368421051 -75.963946485154153 0.36842105263157893 -75.948666959821182 0.42105263157894735 -75.931856919878470 0.47368421052631576 -75.921781502319035 0.52631578947368418 -75.921745492061746 0.57894736842105265 -75.931739627908996 0.63157894736842102 -75.948442380203574 0.68421052631578949 -75.963711750757085 0.73684210526315785 -75.971900842413490 0.78947368421052633 -75.973953112281819 0.84210526315789469 -75.973963811598367 0.89473684210526316 -75.973960945857471 0.94736842105263153 -75.973787852322857 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 3 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.50000000000000000 # trust = 0.10000000000000001 # path energy = -316.36465715605152 # path distance = 4.1648663020739951 # dE = 2.6812484460947417E-004 # Gmax = 2.4793622595054091E-002 # Grms = 3.2824679778325832E-004 # Xmax = 1.2147535486570327E-002 # Xrms = 1.9895368017310320E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973873203017462 0.10526315789473684 -75.973960638120303 0.15789473684210525 -75.973965215410246 0.21052631578947367 -75.973954192464092 0.26315789473684209 -75.972030870977818 0.31578947368421051 -75.964614930938296 0.36842105263157893 -75.948466129857991 0.42105263157894735 -75.932230248199915 0.47368421052631576 -75.921741838786375 0.52631578947368418 -75.921700809339299 0.57894736842105265 -75.932115737452150 0.63157894736842102 -75.948229602573420 0.68421052631578949 -75.964358213498926 0.73684210526315785 -75.971958544767929 0.78947368421052633 -75.973959019297268 0.84210526315789469 -75.973964165866050 0.89473684210526316 -75.973962433617032 0.94736842105263153 -75.973883531088006 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 4 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.50000000000000000 # trust = 0.10000000000000001 # path energy = -318.28187468268499 # path distance = 4.1901013407874501 # dE = 1.6922696345034183E-004 # Gmax = 1.9389791623531164E-002 # Grms = 2.8607130165411710E-004 # Xmax = 8.3418080442677622E-003 # Xrms = 1.6412339889162951E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973913374717355 0.10526315789473684 -75.973961825402981 0.15789473684210525 -75.973965330690248 0.21052631578947367 -75.973955762915139 0.26315789473684209 -75.972337933151721 0.31578947368421051 -75.964512051406331 0.36842105263157893 -75.949133605341288 0.42105263157894735 -75.932080394403982 0.47368421052631576 -75.921849045509688 0.52631578947368418 -75.921804401697131 0.57894736842105265 -75.931939832405249 0.63157894736842102 -75.948874420250007 0.68421052631578949 -75.964278997599408 0.73684210526315785 -75.972219920529284 0.78947368421052633 -75.973956415535582 0.84210526315789469 -75.973964465236463 0.89473684210526316 -75.973963358291371 0.94736842105263153 -75.973923349365123 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # 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NEB Path iteration = 6 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.50000000000000000 # trust = 0.10000000000000001 # path energy = -323.79502159621052 # path distance = 4.2626680648508426 # dE = 1.9331904154284985E-004 # Gmax = 1.7459088701219067E-002 # Grms = 2.3977034066303708E-004 # Xmax = 2.2047420100036130E-002 # Xrms = 2.4126196870639081E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973954048102442 0.10526315789473684 -75.973963598297658 0.15789473684210525 -75.973965489262653 0.21052631578947367 -75.973960035005618 0.26315789473684209 -75.972777046588718 0.31578947368421051 -75.965312747814124 0.36842105263157893 -75.949630876581338 0.42105263157894735 -75.932575698178368 0.47368421052631576 -75.921856121858752 0.52631578947368418 -75.921797289875386 0.57894736842105265 -75.932384599984360 0.63157894736842102 -75.949344519962182 0.68421052631578949 -75.964973454206998 0.73684210526315785 -75.972547032590356 0.78947368421052633 -75.973958433819249 0.84210526315789469 -75.973965001544144 0.89473684210526316 -75.973964531580449 0.94736842105263153 -75.973955823098237 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 7 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.50000000000000000 # trust = 0.10000000000000001 # path energy = -324.38681261822609 # path distance = 4.2704572598022432 # dE = 6.8903878414516839E-005 # Gmax = 1.4246164533919376E-002 # Grms = 1.6486045836657933E-004 # Xmax = 2.5591562844895499E-004 # Xrms = 5.9942585165759120E-005 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973956041004570 0.10526315789473684 -75.973963960234443 0.15789473684210525 -75.973965523159464 0.21052631578947367 -75.973960946143393 0.26315789473684209 -75.972902318619077 0.31578947368421051 -75.965563156835856 0.36842105263157893 -75.949895857424366 0.42105263157894735 -75.932711224933527 0.47368421052631576 -75.921883564960694 0.52631578947368418 -75.921816913918605 0.57894736842105265 -75.932508446499227 0.63157894736842102 -75.949553784079342 0.68421052631578949 -75.965162655413508 0.73684210526315785 -75.972641422683211 0.78947368421052633 -75.973958549062175 0.84210526315789469 -75.973965119958166 0.89473684210526316 -75.973964725158680 0.94736842105263153 -75.973957508023588 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 8 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.50000000000000000 # trust = 0.10000000000000001 # path energy = -325.48724447105985 # path distance = 4.2849413061048924 # dE = 9.7027155959494849E-005 # Gmax = 1.3003670486058728E-002 # Grms = 1.5285492996892024E-004 # Xmax = 5.4011032404561732E-003 # Xrms = 8.2430229183289813E-005 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973956917640990 0.10526315789473684 -75.973964115904536 0.15789473684210525 -75.973965536699126 0.21052631578947367 -75.973961333686475 0.26315789473684209 -75.972967618324105 0.31578947368421051 -75.965653492188324 0.36842105263157893 -75.950035335740182 0.42105263157894735 -75.932786161075398 0.47368421052631576 -75.921891905244166 0.52631578947368418 -75.921822189836917 0.57894736842105265 -75.932566466849977 0.63157894736842102 -75.949665907112575 0.68421052631578949 -75.965229586384581 0.73684210526315785 -75.972693381587078 0.78947368421052633 -75.973958527099313 0.84210526315789469 -75.973965169130608 0.89473684210526316 -75.973964810051655 0.94736842105263153 -75.973958233313581 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 9 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.50000000000000000 # trust = 0.10000000000000001 # path energy = -325.99908853674850 # path distance = 4.2916782755126235 # dE = 3.6695549709975239E-005 # Gmax = 1.2809024346558359E-002 # Grms = 1.4904615949491308E-004 # Xmax = 2.3691843784834354E-004 # Xrms = 3.8213732492229904E-005 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973958450556779 0.10526315789473684 -75.973964391052448 0.15789473684210525 -75.973965560274110 0.21052631578947367 -75.973961077512683 0.26315789473684209 -75.973087554095144 0.31578947368421051 -75.965847261117744 0.36842105263157893 -75.950292780255126 0.42105263157894735 -75.932932759963109 0.47368421052631576 -75.921912278179292 0.52631578947368418 -75.921834552460439 0.57894736842105265 -75.932680002200939 0.63157894736842102 -75.949868818688529 0.68421052631578949 -75.965372754426866 0.73684210526315785 -75.972788885848303 0.78947368421052633 -75.973958649400714 0.84210526315789469 -75.973965255113598 0.89473684210526316 -75.973964962774133 0.94736842105263153 -75.973959526041568 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 10 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.25000000000000000 # trust = 0.10000000000000001 # path energy = -327.00099276615754 # path distance = 4.3048655073358368 # dE = 7.7417127783974138E-005 # Gmax = 1.2266726172263279E-002 # Grms = 1.4183748013359094E-004 # Xmax = 5.0807856618213521E-003 # Xrms = 7.4523079747456595E-005 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973959110715782 0.10526315789473684 -75.973964510841483 0.15789473684210525 -75.973965555677054 0.21052631578947367 -75.973961070707475 0.26315789473684209 -75.973142180006590 0.31578947368421051 -75.965943449321571 0.36842105263157893 -75.950415212001559 0.42105263157894735 -75.933002074214102 0.47368421052631576 -75.921923496461957 0.52631578947368418 -75.921840553498853 0.57894736842105265 -75.932732076525284 0.63157894736842102 -75.949962825727837 0.68421052631578949 -75.965441861099009 0.73684210526315785 -75.972833511126353 0.78947368421052633 -75.973958749999966 0.84210526315789469 -75.973965291345195 0.89473684210526316 -75.973965029416817 0.94736842105263153 -75.973960074454396 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 11 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.25000000000000000 # trust = 0.10000000000000001 # path energy = -327.48175344212700 # path distance = 4.3111933519140173 # dE = 3.8700819885661986E-005 # Gmax = 1.1901901569080000E-002 # Grms = 1.3823718817639169E-004 # Xmax = 2.1183006560154816E-004 # Xrms = 3.5459370033397790E-005 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973959711866925 0.10526315789473684 -75.973964619144951 0.15789473684210525 -75.973965569063694 0.21052631578947367 -75.973961060410119 0.26315789473684209 -75.973194573241344 0.31578947368421051 -75.966036279823044 0.36842105263157893 -75.950535989389905 0.42105263157894735 -75.933070786812394 0.47368421052631576 -75.921934371343468 0.52631578947368418 -75.921845804268827 0.57894736842105265 -75.932782438122089 0.63157894736842102 -75.950054420268174 0.68421052631578949 -75.965508560689244 0.73684210526315785 -75.972876669078005 0.78947368421052633 -75.973958861041240 0.84210526315789469 -75.973965324412973 0.89473684210526316 -75.973965090507434 0.94736842105263153 -75.973960571474393 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 12 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.25000000000000000 # trust = 0.10000000000000001 # path energy = -327.95383802689912 # path distance = 4.3174070039990822 # dE = 3.7105009027982305E-005 # Gmax = 1.1568727906529568E-002 # Grms = 1.3480681139308421E-004 # Xmax = 2.0341159783532348E-004 # Xrms = 3.4559297044097875E-005 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973963869660480 0.10526315789473684 -75.973965369676677 0.15789473684210525 -75.973965654143683 0.21052631578947367 -75.973961517580236 0.26315789473684209 -75.973654521751556 0.31578947368421051 -75.967012396329991 0.36842105263157893 -75.951833192070609 0.42105263157894735 -75.933833559394955 0.47368421052631576 -75.922059653318215 0.52631578947368418 -75.921889013870100 0.57894736842105265 -75.933290625308175 0.63157894736842102 -75.951003722000010 0.68421052631578949 -75.966193281639505 0.73684210526315785 -75.973289814316047 0.78947368421052633 -75.973960259829440 0.84210526315789469 -75.973965538896834 0.89473684210526316 -75.973965518095468 0.94736842105263153 -75.973964035158943 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 13 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.25000000000000000 # trust = 0.10000000000000001 # path energy = -333.21044577058029 # path distance = 4.3865955175181224 # dE = 3.9438570243532922E-004 # Gmax = 7.7088100912245123E-003 # Grms = 1.0439169743464877E-004 # Xmax = 3.0943772121562851E-002 # Xrms = 3.6473423493652653E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973965263648125 0.10526315789473684 -75.973965652771739 0.15789473684210525 -75.973965686330800 0.21052631578947367 -75.973962161704748 0.26315789473684209 -75.973881521597860 0.31578947368421051 -75.967868145414201 0.36842105263157893 -75.952936717628944 0.42105263157894735 -75.934503939177176 0.47368421052631576 -75.922185749764424 0.52631578947368418 -75.921918899410727 0.57894736842105265 -75.933702571251629 0.63157894736842102 -75.951762750860695 0.68421052631578949 -75.966773705454500 0.73684210526315785 -75.973567176722042 0.78947368421052633 -75.973961384877910 0.84210526315789469 -75.973965652139185 0.89473684210526316 -75.973965677798191 0.94736842105263153 -75.973965413511763 1.0000000000000000 -75.970000163960066 #------------------------------------------------------- # NEB Path iteration = 14 # algorithm = 0 # nbeads = 20 # nhist = 5 # natoms = 3 # kbeads = 1.0000000000000000 # stepsize = 0.25000000000000000 # trust = 0.10000000000000001 # path energy = -338.10738585146316 # path distance = 4.4510505470444830 # dE = 3.5095890301306554E-004 # Gmax = 4.5998783540594484E-003 # Grms = 8.7276736563700653E-005 # Xmax = 1.9999044039063940E-002 # Xrms = 3.0903009179692863E-004 #------------------------------------------------------- 0.0000000000000000 -75.970000166349976 5.2631578947368418E-002 -75.973965166796219 0.10526315789473684 -75.973965695554043 0.15789473684210525 -75.973965694643852 0.21052631578947367 -75.973962910182124 0.26315789473684209 -75.973957214856568 0.31578947368421051 -75.968514379272378 0.36842105263157893 -75.953897346104768 0.42105263157894735 -75.935081022999185 0.47368421052631576 -75.922285961577970 0.52631578947368418 -75.921926779584297 0.57894736842105265 -75.934002092792980 0.63157894736842102 -75.952389659882499 0.68421052631578949 -75.967229601276998 0.73684210526315785 -75.973739987869862 0.78947368421052633 -75.973962338247389 0.84210526315789469 -75.973965686592180 0.89473684210526316 -75.973965687398049 0.94736842105263153 -75.973965682040387 1.0000000000000000 -75.970000163960066