32 {Mo}2P2 - Compound A Mo1 -0.6880039290 -0.2922052719 5.4770973866 Mo2 -1.1904694465 -0.0261819783 2.4424420664 P3 -1.0265961670 1.8577862010 4.1176436284 P4 0.7808532783 0.8402410932 3.8091205437 O5 -3.6414359319 0.6337132229 5.8885904459 O6 -1.6549644044 -3.0227905630 4.3371050271 O7 0.4545007690 1.6351732577 0.3595706649 O8 0.9207752508 -2.3148605967 2.0260433495 C9 -2.5467725280 0.3064441664 5.6769836247 C10 -1.3131555978 -1.9455169866 4.6298226162 C11 0.7129285231 0.5029680199 7.2333008014 C12 -0.4789432626 -0.0335272976 7.7862051938 C13 -0.5109113125 -1.4302263193 7.4902056001 C14 0.6809285131 -1.7492799732 6.7653482780 C15 1.4301884997 -0.5622291659 6.6098865716 C16 -0.1145085627 1.0383136965 1.1669306388 C17 0.1741282087 -1.4558826491 2.2090006204 C18 -2.9366859188 0.6752288548 1.0655201508 C19 -2.4996912558 -0.6222817487 0.6404432739 C20 -2.7991556792 -1.5393741120 1.6902229382 C21 -3.4345139635 -0.8160549866 2.7371723751 C22 -3.5161734413 0.5484971580 2.3564648322 H23 1.0223300346 1.5387830262 7.2699707275 H24 -1.2252256746 0.5155994507 8.3438055874 H25 -1.2783237189 -2.1289966468 7.7926725944 H26 0.9586582199 -2.7287558550 6.4008264729 H27 2.3817383571 -0.4733097563 6.1053945303 H28 -2.8592165091 1.5896333216 0.4932638054 H29 -2.0515306288 -0.8644760387 -0.3129010403 H30 -2.5952488190 -2.6011940003 1.6915055514 H31 -3.7860124482 -1.2331068804 3.6695913619 H32 -3.9460724735 1.3461573558 2.9451297803 32 {Mo}2PAs - Compound B Mo1 -0.0425366182 -0.0840097674 5.0107782758 Mo2 -1.9303854643 -0.5010450743 2.5890940381 As3 -0.5676300516 1.6949626829 3.0923219430 P4 0.5979962199 -0.1199631572 2.5956580194 O5 -2.1904316456 1.8815349662 6.1441113462 O6 -1.9189852336 -2.5081548677 5.5506343187 O7 -1.2782624798 -0.1272094218 -0.4498702836 O8 -0.7889022577 -3.4141205673 2.3237545756 C9 -1.4211580757 1.1580706959 5.6568859646 C10 -1.2906336305 -1.5803625216 5.2227268211 C11 2.2765732992 -0.7150622435 5.2312781616 C12 2.1374039631 0.6459719900 5.6348346195 C13 1.2819505457 0.6840802013 6.7679986674 C14 0.8766575836 -0.6532796299 7.0582717191 C15 1.5012288471 -1.5152360411 6.1011308373 C16 -1.4637384690 -0.2579466488 0.6814191719 C17 -1.1636078657 -2.3288697935 2.4283572298 C18 -4.0441430371 -1.0769611729 1.8729507138 C19 -3.9374872503 -1.5006001719 3.2307161670 C20 -3.8263984572 -0.3411228173 4.0461525783 C21 -3.8420176953 0.8031756280 3.2068726335 C22 -3.9710253935 0.3540355557 1.8637952928 H23 2.8720085036 -1.0708845966 4.4027132722 H24 2.5982055355 1.4987718512 5.1550936415 H25 0.9978216489 1.5689920528 7.3207616918 H26 0.2400595189 -0.9634116630 7.8750468058 H27 1.4019721269 -2.5910587013 6.0561691670 H28 -4.1841603430 -1.7147198572 1.0116243333 H29 -3.9511497421 -2.5214358550 3.5866930957 H30 -3.7356986383 -0.3323720071 5.1224759202 H31 -3.7797223792 1.8304350625 3.5357239757 H32 -4.0303850571 0.9860838828 0.9882052797 32 {Mo}2PSb - Compound C Mo1 -0.8668965824 -0.0147049153 5.6778204881 Mo2 -1.5737188106 0.4218245122 2.7222516124 Sb3 -2.6425198739 2.0316405591 4.7257843141 P4 -0.2509840591 1.9949578222 4.3296659367 O5 -1.3223875806 1.7158624785 8.2431063019 O6 -3.7266656255 -1.2512154171 5.9788274352 O7 -1.6004119031 3.0237276408 0.9847555188 O8 1.4742409999 0.0909144610 2.1094458854 C9 -1.2002938871 1.1255819870 7.2552118135 C10 -2.7021024892 -0.7182254323 5.8399062147 C11 0.1607868187 -1.5155109626 7.1131071058 C12 -0.1628400387 -2.2416435616 5.9311391970 C13 0.6142115996 -1.7209751996 4.8621991278 C14 1.4147671977 -0.6609516289 5.3733594863 C15 1.1386940779 -0.5323422876 6.7592112981 C16 -1.5633933761 2.0970437832 1.6734384337 C17 0.3600019640 0.2630207708 2.3865276795 C18 -2.5925942217 -1.7471876609 2.8460781853 C19 -3.6308795979 -0.7875538112 2.6715822981 C20 -3.4253270744 -0.1436452707 1.4217361430 C21 -2.2542621172 -0.7007411226 0.8181203063 C22 -1.7433216942 -1.6880486193 1.7109664231 H23 -0.2404825755 -1.6922484740 8.1010463812 H24 -0.8660441609 -3.0612251822 5.8683213788 H25 0.6130129000 -2.0752061022 3.8420781209 H26 2.1128196092 -0.0643995083 4.8040528679 H27 1.5973618961 0.1777114169 7.4336522586 H28 -2.4838713319 -2.4135858238 3.6886497498 H29 -4.4418509124 -0.6044598831 3.3613360270 H30 -4.0551852268 0.6236443764 0.9927494712 H31 -1.8485747601 -0.4441085123 -0.1501872089 H32 -0.8678711665 -2.2996624345 1.5384397471 18 {Mo}P3 - Compound 1P Mo1 -1.8611417363 -1.2510847257 2.8604437604 P2 -2.8438278880 0.3357763215 1.1203546739 P3 -0.7310420693 0.6401911507 1.4708722113 P4 -1.3859684631 -1.0950391165 0.3577533172 O5 -1.7849348148 1.1075271927 4.9329040247 O6 1.1850560736 -1.8126196586 3.3805380582 C7 -3.6549231374 -2.0058929577 4.1396055161 C8 -3.9926736124 -2.3019633830 2.7924498084 C9 -3.0406846923 -3.2362906511 2.2936420000 C10 -2.1141021001 -3.5186249807 3.3321065838 C11 -2.4915106806 -2.7621069451 4.4855542386 C12 -1.7847914720 0.2695294010 4.1406898444 C13 0.0799645043 -1.5627199046 3.1660771275 H14 -4.1947730674 -1.3363801851 4.7951336263 H15 -4.8276962039 -1.8925577873 2.2422755840 H16 -3.0281958765 -3.6587021557 1.2991875009 H17 -1.2771769795 -4.2001485655 3.2656326914 H18 -2.0079187755 -2.7851810558 5.4517964416 18 {Mo}P2As - Compound 1As Mo1 -1.7518080785 -1.3272382352 2.9242332245 As2 0.7999763478 -2.0622023347 3.1250102491 P3 0.3783612560 -0.1090674433 2.0239575915 P4 -0.1476282833 -1.9566701095 1.0366390830 O5 -1.1912093713 0.6816598350 5.2713383951 O6 -2.9457283051 1.0153186435 1.2095920532 C7 -1.3606791238 -0.0320034852 4.3816648508 C8 -2.4577794987 0.1736961993 1.8300386041 C9 -2.9122374918 -2.5220973439 4.5466471326 C10 -2.2431778555 -3.4982311190 3.7594584941 C11 -2.7596683470 -3.4256158030 2.4344395322 C12 -3.7480178884 -2.4065758686 2.4015337240 C13 -3.8539648156 -1.8437104727 3.7126701738 H14 -2.7496266440 -2.3384382009 5.5998233195 H15 -1.4827985310 -4.1824289845 4.1073361211 H16 -2.4548791760 -4.0417001267 1.6008323777 H17 -4.3312467742 -2.1183085357 1.5377950439 H18 -4.5442284196 -1.0726746147 4.0240070297 18 {Mo}P2Sb - Compound 1Sb Mo1 -1.8657353671 -1.2089324951 2.9773637204 Sb2 -0.5442786454 1.3657247186 2.8364677826 P3 -1.4847241428 0.4231678336 4.9304632934 P4 -2.9347067547 1.0860130712 3.4429102808 O5 -1.8260155535 -0.6521477140 -0.1103585166 O6 1.1668315970 -2.0141786391 2.9487995470 C7 -1.8015103318 -0.7926668968 1.0371070441 C8 0.0710513352 -1.6448670596 2.9508119758 C9 -2.4693716637 -3.4008800543 2.5937349656 C10 -3.6410831120 -2.6034260096 2.4043763305 C11 -3.9938302672 -2.0287054224 3.6540075394 C12 -3.0433732586 -2.4601421393 4.6229070081 C13 -2.1026118199 -3.3017640205 3.9723212456 H14 -1.9723347144 -3.9958416923 1.8408156242 H15 -4.1759812108 -2.4716507656 1.4738421637 H16 -4.8370427000 -1.3787102113 3.8385314378 H17 -3.0396585565 -2.1942724522 5.6701692255 H18 -1.2619658407 -3.7930080579 4.4427463356 79 [({Mo}2P2)2{Mo}]+ - Compound [2P]+ Mo1 1.9834658866 12.4870025641 5.2834385993 Mo2 -0.0573113124 15.4577951759 2.3313999952 Mo3 2.7032422224 16.5695162209 3.0846793997 Mo4 1.5587800923 12.3127195527 9.9492661933 Mo5 -1.0858578540 11.3233781773 8.6411569898 P6 1.6419806686 14.3561498666 3.6827173502 P7 2.2895770025 14.5377608036 1.6851289011 P8 1.0649034304 11.9642003215 7.5558000597 P9 1.1401261853 10.1523815989 8.6281596934 O10 -0.8359510697 12.6094197157 1.2828437453 O11 -1.1249694951 12.5110882181 4.8870278455 O12 1.4214085461 17.1510564061 5.8894248833 O13 3.1161044294 14.8592621256 6.9947258653 O14 0.5336282132 16.4122456061 -0.6025896023 O15 -1.5051996410 14.3051515549 7.7784622087 O16 5.1231642364 15.0999628324 4.4202582766 O17 -1.5940236939 11.9597564495 11.6552622064 O18 1.4012618539 10.0403260877 12.1259361774 C19 -0.5112222903 13.6538869802 1.6422236821 C20 0.3548224223 16.0355590579 0.4739594987 C21 1.8930279482 16.8942391862 4.8657413335 C22 0.0213700656 12.5532348421 5.0555595127 C23 2.6195271811 14.0226372142 6.3699964981 O24 4.4912661128 11.4190240458 9.2928631239 C25 -2.1152661544 15.2564279464 3.4009256140 H26 -2.5383902298 14.2843177671 3.6100123987 C27 3.6773087936 11.8338415278 3.7771419902 H28 4.0890054684 12.5257121511 3.0555993827 C29 3.3624552565 10.6181081585 5.6882317733 H30 3.4915750149 10.2152719220 6.6831537898 C31 4.2091581546 15.6201151616 3.9449511252 C32 -0.9795549216 17.2429310199 3.6399860116 H33 -0.4046621773 18.0510574366 4.0666956771 C34 -1.3227633690 13.2210856568 8.1425378426 C35 2.3344106046 10.2474922328 4.7653186113 H36 1.5691787115 9.5033891321 4.9379493634 C37 2.6743613313 18.9048137807 2.8554098303 H38 2.1182672280 19.5386242976 3.5331592830 C39 2.6634956898 14.3553151611 10.1313248959 H40 3.5914200860 14.5461078469 9.6108085472 C41 4.1971133513 11.5814865349 5.0696989020 H42 5.0614946033 12.0579851117 5.5122931108 C43 -1.2975898821 16.0117765927 4.2830559918 H44 -0.9923648978 15.7137834030 5.2769893342 C45 2.5292393699 11.0036820833 3.5766186330 H46 1.9381823086 10.9481296578 2.6723932263 C47 4.0198447428 18.4704290654 3.0384405711 H48 4.6656584466 18.7244552056 3.8671661715 C49 2.2085429608 18.4009784199 1.6117358123 H50 1.2389199062 18.5868228892 1.1737951375 C51 -1.2790197236 11.7680479334 10.5536998037 C52 -2.2973051440 16.0129716834 2.2010400242 H53 -2.8985873293 15.7270970983 1.3493213070 C54 3.2582662887 17.6406583201 1.0229570373 H55 3.2168412847 17.1389499434 0.0665101414 C56 1.4489015619 10.8409636741 11.3043282509 C57 -1.8040786725 9.0953794204 8.0883485855 H58 -1.1686291334 8.2233706806 8.1531546001 C59 -1.9740595705 9.9228349807 6.9400216306 H60 -1.4798480393 9.8007681051 5.9858639368 C61 2.5290256042 13.7817596408 11.4377817849 H62 3.3370961626 13.4741507386 12.0868422266 C63 -1.5856299633 17.2402672917 2.3570724920 H64 -1.5451662041 18.0419894328 1.6319358387 C65 3.4030655206 11.7070291752 9.5326931601 C66 4.3759216597 17.6834527963 1.8970446467 H67 5.3386194351 17.2243030867 1.7181030360 C68 -2.9183931425 10.9337406098 7.2619814979 H69 -3.2777652949 11.6992823491 6.5887626743 C70 0.4277725874 14.3066326624 10.6533880838 H71 -0.6435810105 14.4331335954 10.5957696496 C72 -2.6259708767 9.5999185578 9.1242629334 H73 -2.7260979899 9.1824437988 10.1167982518 C74 1.1367219560 13.7448978422 11.7486676371 H75 0.6938905109 13.3746225429 12.6634678093 C76 1.3638727734 14.6762511151 9.6524251690 H77 1.1312322245 15.1431969644 8.7064426825 C78 -3.3217918419 10.7438764921 8.6187514894 H79 -4.0556231710 11.3298287019 9.1545661558 79 [({Mo}2AsP)2{Mo}]+ - Compound [2As]+ Mo1 2.0133580180 12.3962223109 5.2464662116 Mo2 -0.0352645819 15.4008011263 2.3223725306 Mo3 2.7007968586 16.5447935404 3.1506499390 Mo4 1.5787138643 12.3742739081 9.9144841131 Mo5 -1.0869066275 11.3624374766 8.6226310406 P6 1.6791887312 14.2786671685 3.6535995801 As7 2.4009810913 14.4998787969 1.5600774094 P8 1.0883774901 11.9035196105 7.5282472247 As9 1.1688330404 10.0221128793 8.7124042030 O10 -0.8060828981 12.5809766454 1.1952222072 O11 -1.0964998818 12.4719419401 4.8706736205 O12 1.4080877298 16.9196500954 5.9824016705 O13 3.2535379955 14.7235368748 6.9383984201 O14 0.5131254596 16.4991917754 -0.5673111368 O15 -1.4471835463 14.3340816797 7.7058504835 O16 5.1770625300 15.0619153252 4.3651693066 O17 -1.5695771936 12.0610383152 11.6262903273 O18 1.4597349923 10.2477203478 12.2314644715 C19 -0.4784874613 13.6152193087 1.5825681144 C20 0.3615993569 16.0582802526 0.4903053220 C21 1.8900847363 16.7350623405 4.9472320160 C22 0.0516855728 12.4955435636 5.0320863210 C23 2.7102529993 13.9086317707 6.3238520687 O24 4.5144763399 11.4917404452 9.2610089449 C25 -2.0964658870 15.1600226440 3.3764913029 H26 -2.5175150463 14.1805226690 3.5517362282 C27 3.6970582142 11.7157924483 3.7400692892 H28 4.1230815745 12.4036236813 3.0231780579 C29 3.3581860786 10.4995317204 5.6465946612 H30 3.4779331061 10.0956492587 6.6421964975 C31 4.2439267931 15.5861020559 3.9340192448 C32 -0.9667364531 17.1400885619 3.6841981110 H33 -0.3933103196 17.9341404892 4.1381372078 C34 -1.2836509290 13.2543244652 8.0910365039 C35 2.3242013631 10.1513219497 4.7226031298 H36 1.5448477016 9.4209900691 4.8909925486 C37 2.5483259317 18.8812937341 3.0768766698 H38 1.9590070817 19.4392612541 3.7921493030 C39 2.6854423097 14.4208449647 10.0214737581 H40 3.6190796588 14.5867937933 9.5031691463 C41 4.2106888333 11.4496802398 5.0321038156 H42 5.0833232361 11.9083997574 5.4774683069 C43 -1.2841904630 15.8884126528 4.2859829819 H44 -0.9818804979 15.5597542002 5.2709070377 C45 2.5338229398 10.9085021028 3.5360461045 H46 1.9425596223 10.8653505235 2.6312393127 C47 3.9153645706 18.5078057734 3.2389313465 H48 4.5446051157 18.7393602181 4.0866551821 C49 2.1120306570 18.4375986228 1.7999594974 H50 1.1353648763 18.6003115131 1.3689790432 C51 -1.2603216967 11.8410518082 10.5283189621 C52 -2.2755511844 15.9541324925 2.2012174744 H53 -2.8713791322 15.6940186533 1.3375091562 C54 3.2017858183 17.7749409859 1.1680974704 H55 3.1904743943 17.3421778775 0.1777720797 C56 1.4886386870 10.9837663336 11.3486801226 C57 -1.8850646294 9.1565035351 8.1018691867 H58 -1.2964283601 8.2533896278 8.1813060222 C59 -2.0176939266 9.9695495609 6.9384908370 H60 -1.5242411468 9.8122404912 5.9892595027 C61 2.5371428858 13.9018495858 11.3487384874 H62 3.3381999938 13.6185633479 12.0172813878 C63 -1.5676055989 17.1774294763 2.3993971258 H64 -1.5268253071 18.0018293989 1.7001886582 C65 3.4239899996 11.7709821318 9.5029170851 C66 4.3141625368 17.8179434531 2.0509731573 H67 5.3003331512 17.4232204597 1.8475495008 C68 -2.9229745089 11.0214844743 7.2386912754 H69 -3.2494495877 11.7882243774 6.5504265251 C70 0.4454040620 14.3979116669 10.5232958310 H71 -0.6250457874 14.5239568120 10.4517210967 C72 -2.6923577825 9.7118484161 9.1254907114 H73 -2.8127714838 9.3157667363 10.1245154135 C74 1.1417848204 13.8817576885 11.6478319304 H75 0.6892043454 13.5505450872 12.5727558301 C76 1.3917658158 14.7222613897 9.5153343003 H77 1.1699262836 15.1495071626 8.5479603316 C78 -3.3417485264 10.8709831969 8.5967817401 H79 -4.0565068192 11.4931609119 9.1171281003 79 [({Mo}2SbP)2{Mo}]+ - Compound [2Sb]+ Mo1 2.0410872238 12.3064086106 5.2152107244 Mo2 -0.0431814080 15.3703455982 2.3436976149 Mo3 2.7096628723 16.5144188320 3.1914964924 Mo4 1.5955911954 12.4436866757 9.8790509403 Mo5 -1.0877772144 11.3668001997 8.6004229181 P6 1.7055402720 14.2035926314 3.6218910158 Sb7 2.4982263550 14.4314177536 1.3296583847 P8 1.1156408633 11.7980941849 7.5061583915 Sb9 1.2330709310 9.7853789360 8.8805049720 O10 -0.8752082526 12.6039898629 1.1359055008 O11 -1.0673833061 12.4313217166 4.8543888236 O12 1.4435327999 16.7328796350 6.0473565270 O13 3.3499637678 14.5950254614 6.9002188646 O14 0.3856142450 16.6526888307 -0.4866334201 O15 -1.4137547082 14.3359530185 7.6729305560 O16 5.2196879154 14.9974187995 4.2883605862 O17 -1.5371530779 12.0657992184 11.6115519784 O18 1.6238661416 10.5399000280 12.3737781241 C19 -0.5130124082 13.6179845451 1.5497676056 C20 0.2997536563 16.1275606451 0.5427108156 C21 1.9189430303 16.5962676242 5.0008557601 C22 0.0818805704 12.4361038166 5.0141297965 C23 2.7742303463 13.7970079365 6.2926882423 O24 4.5386225502 11.6519398308 9.1562750205 C25 -2.0851219357 15.0992103945 3.4257268777 H26 -2.5043683357 14.1145914457 3.5733951394 C27 3.7243279386 11.6206745141 3.7083152693 H28 4.1594769221 12.3154074891 3.0042263915 C29 3.3683039223 10.3877155799 5.5986176258 H30 3.4798912389 9.9775097217 6.5922572076 C31 4.2740427580 15.5308211816 3.8957378444 C32 -0.9458969966 17.0652137025 3.7826206255 H33 -0.3626066847 17.8418446551 4.2536411672 C34 -1.2559967156 13.2584122677 8.0667988267 C35 2.3326425815 10.0608611784 4.6697301917 H36 1.5436895675 9.3386879930 4.8286158837 C37 2.4896607563 18.8430222203 3.2640723342 H38 1.8922457498 19.3399177091 4.0167796154 C39 2.6649095650 14.5131977203 9.9226872171 H40 3.6012392496 14.6744137490 9.4084662916 C41 4.2322794979 11.3348698859 4.9976151074 H42 5.1081381691 11.7796808496 5.4507156682 C43 -1.2552311703 15.7942141888 4.3455453471 H44 -0.9357519819 15.4308431113 5.3123227969 C45 2.5525150293 10.8294724558 3.4921452312 H46 1.9616541118 10.8036472454 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-3.3837787525 4.1284047092 1.2905459343 H46 -4.6430262940 2.0472916146 0.7568410412 H47 -1.9467408821 4.1051907643 4.1013782929 H48 -0.9695993080 6.3785600627 3.1078737580 H49 4.4118908729 9.8107167388 8.8434524505 H50 -0.1778884202 7.9326973722 5.1704320292 H51 -0.6813215563 6.5912924687 7.4544856374 H52 -1.7728318523 4.2104727727 6.7984673198 H53 2.4950825138 8.5025815722 9.6663223437 H54 2.5306290459 3.2301274531 0.5163833601 H55 4.7274834018 4.4265961030 0.6707905882 H56 5.0839000524 5.9825135195 2.5661594301 H57 1.4359217596 6.7612081993 8.2589577987 H58 5.3615430085 9.4216159834 6.5954154055 76 {Mo}2P2 + [P(BZIMPY)]+ - Transition State (TS1-P) Mo1 -0.5471906565 3.2015807159 -1.1823982193 Mo2 -1.0526311511 1.6690226288 1.5616582076 P3 -1.5605217447 0.9673682579 -0.7599547964 P4 0.5899982454 0.9064349086 -0.2114307658 P5 -0.2889808581 -1.1873598771 -0.5624787441 O6 -0.5308077351 4.7033381332 1.9623112445 O7 1.1459869117 2.0469770638 -3.5438439450 O8 1.7007817578 1.1180592162 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-0.1794142654 5.5669051930 -2.9779106376 H32 -2.7638350596 -0.9066040794 1.7621454017 H33 -1.2047836092 -0.3385476019 3.8679183700 N34 1.5254662385 -2.3553405640 -0.3789858899 N35 -0.0297539305 -3.0365580241 1.8675094781 N36 1.5941077876 -2.3058693628 3.2592596307 N37 0.2464061946 -1.3567697547 -2.2939243890 N38 1.7055908650 -1.7623307743 -3.9273627144 C39 2.3039998845 -2.2176038561 -1.4913525406 C40 2.1229579287 -2.5915669869 0.8169004850 C41 3.6960489405 -2.3491488352 -1.4562232398 C42 3.4955736080 -2.8049380001 0.8918547169 C43 4.2881203305 -2.6802326966 -0.2523059811 C44 1.2315141310 -2.6527025096 1.9675234219 C45 -0.5326447760 -2.9571615715 3.1425477266 C46 0.4676829918 -2.4945509338 4.0307630313 C47 -1.8152810156 -3.2494383532 3.6181728702 C48 0.2226546496 -2.2870005995 5.3876347439 C49 -1.0613264186 -2.5686283464 5.8334976293 C50 -2.0630489242 -3.0449541348 4.9649078220 C51 1.4914825383 -1.8096375352 -2.5897882456 C52 0.5672013645 -1.2305330370 -4.5194259006 C53 -0.3669788560 -0.9968406708 -3.4925786115 C54 0.2770290780 -0.9687079220 -5.8530614027 C55 -1.6483184875 -0.5419420942 -3.7854869524 C56 -1.9384716291 -0.2799350206 -5.1169947599 C57 -0.9906320572 -0.4785124485 -6.1317535178 C58 2.8500221720 -2.3041479590 -4.6506361266 C59 2.8320406968 -1.7174901159 3.7567461665 H60 4.2965033057 -2.1773864423 -2.3413043533 H61 5.3610240639 -2.8259797785 -0.1900138704 H62 3.9432790603 -3.1068076195 1.8307564199 H63 -2.5798935195 -3.6259310998 2.9457736944 H64 -3.0472636188 -3.2611054552 5.3682649455 H65 0.9888583704 -1.9390275871 6.0732697264 H66 -1.2967956017 -2.4297961475 6.8840171141 H67 -1.2581327794 -0.2576977579 -7.1598518809 H68 1.0021946234 -1.1282139631 -6.6435877096 H69 -2.3914499349 -0.4123268252 -3.0085888043 H70 -2.9299178642 0.0731423267 -5.3817075370 H71 3.6404378913 -1.5534559566 -4.7584810460 H72 2.5185895976 -2.6197452255 -5.6420260141 H73 3.2348008482 -3.1801552117 -4.1237533679 H74 3.3244720027 -1.1524537724 2.9642935691 H75 3.5097636660 -2.4860342320 4.1470552115 H76 2.5878333015 -1.0173942225 4.5587526086 76 {Mo}2PAs + [P(BZIMPY)]+ - Transition State (TS1-As) Mo1 -0.7041184943 3.2507080241 -1.2616427486 Mo2 -0.9926837654 1.6959116464 1.4972444933 As3 -1.8063382558 0.9280889693 -0.8349512815 P4 0.5026869421 0.9316815170 -0.4099915523 P5 -0.2947236855 -1.2136613821 -0.6048763398 O6 -0.1279897958 4.6522184235 1.8701881335 O7 0.6122687583 2.0844112888 -3.8457897235 O8 1.7809748569 0.7838797053 2.5972945636 O9 2.2172892912 4.1556036549 -0.5823220389 C10 -2.4767748438 4.7225508572 -0.5329686191 C11 -2.9849616606 3.9491687551 -1.6082176023 C12 -0.3867860695 3.5655655949 1.5383166091 C13 -1.3683003786 5.4736743383 -1.0094514219 C14 -2.1958073846 4.2223048369 -2.7591985890 C15 -2.7599192403 2.4692912205 2.8569968134 C16 -3.3169084717 1.4578818581 2.0395908990 C17 -1.1976216818 5.1806334003 -2.3952281300 C18 -1.7595987094 1.8691512639 3.6797808633 C19 -2.6770279943 0.2196997292 2.3620724373 C20 0.1419277458 2.4889122237 -2.8690020233 C21 -1.7287068668 0.4721422908 3.3776635123 C22 0.7849985915 1.1468912281 2.1227678192 C23 1.1447985297 3.7939946044 -0.8033403033 H24 -2.8610739619 4.7396715936 0.4769540738 H25 -3.8313849070 3.2777290113 -1.5664574740 H26 -3.0461314017 3.5120451703 2.8740500380 H27 -4.1100526340 1.5895791852 1.3163530808 H28 -0.7733785226 6.1614555515 -0.4242351082 H29 -2.3502421630 3.8089171340 -3.7466565455 H30 -1.1699390484 2.3739360169 4.4325349210 H31 -0.4724945593 5.6312275890 -3.0582744083 H32 -2.8834134288 -0.7432919402 1.9156285445 H33 -1.0988706583 -0.2681892939 3.8528999920 N34 1.5634484965 -2.3472730080 -0.3407449201 N35 -0.0597061923 -2.9881362346 1.8372757234 N36 1.5425234307 -2.3836708187 3.3111543993 N37 0.2882045843 -1.4472831722 -2.3187186075 N38 1.8210374997 -1.7981173399 -3.8949090845 C39 2.3599501423 -2.2041178432 -1.4361325918 C40 2.1331756803 -2.5795409211 0.8681505148 C41 3.7530291327 -2.3074753771 -1.3699067322 C42 3.5079613525 -2.7778548978 0.9721583643 C43 4.3220361375 -2.6312010044 -0.1521100835 C44 1.2116327322 -2.6586923193 1.9934338467 C45 -0.6041896944 -2.9379084213 3.0953888567 C46 0.3824645384 -2.5557932552 4.0353300728 C47 -1.9154071438 -3.1894522660 3.5129578910 C48 0.0968291081 -2.3928617347 5.3906226937 C49 -1.2140467911 -2.6319580768 5.7789620318 C50 -2.2037408854 -3.0260704534 4.8570179369 C51 1.5618288698 -1.8436954923 -2.5648232363 C52 0.6823884424 -1.3222501913 -4.5320091452 C53 -0.2968126714 -1.1245797172 -3.5399346883 C54 0.4279281235 -1.0790418254 -5.8766696133 C55 -1.5869380683 -0.7301362819 -3.8798176595 C56 -1.8403350986 -0.4852125273 -5.2213488569 C57 -0.8487588597 -0.6446803669 -6.2009344536 C58 3.0195088856 -2.2797600054 -4.5721849995 C59 2.7803701570 -1.8628668571 3.8785037039 H60 4.3719471939 -2.1279092422 -2.2402594968 H61 5.3955556467 -2.7603985571 -0.0663151561 H62 3.9411284028 -3.0846972069 1.9157309828 H63 -2.6697501515 -3.5048152456 2.7986738431 H64 -3.2108719207 -3.2119332869 5.2165877751 H65 0.8514616403 -2.1090053474 6.1173765872 H66 -1.4817813579 -2.5240406516 6.8253643784 H67 -1.0888609903 -0.4375143913 -7.2385572707 H68 1.1860432819 -1.2090119327 -6.6412270250 H69 -2.3635784950 -0.6333905768 -3.1312246746 H70 -2.8357131557 -0.1756611015 -5.5226202109 H71 3.7868652322 -1.4994752848 -4.6183945843 H72 2.7502124669 -2.5762475585 -5.5876321860 H73 3.4085069540 -3.1577612701 -4.0514716857 H74 3.3165934440 -1.2735110026 3.1346439281 H75 3.4182529291 -2.6722287948 4.2534116239 H76 2.5299108386 -1.1965522067 4.7074689240 76 {Mo}2PSb + [P(BZIMPY)]+ - Transition State (TS1-Sb) Mo1 -0.2420729106 3.1364527502 -1.2035007179 Mo2 -1.0764442598 1.7604837225 1.6289437857 Sb3 -2.0668184270 1.0554955123 -0.8934119740 P4 0.3787489779 0.7097427237 -0.1507119216 P5 -0.5241727447 -1.3900801685 -0.5921268134 O6 -1.2734741026 4.8606581875 1.7842237053 O7 1.5604258066 1.5684605819 -3.2187729913 O8 1.8233259187 1.9777626588 2.7764418725 O9 2.4097755671 3.8870859273 0.2934228604 C10 -1.9672568894 4.8109924640 -1.2319994011 C11 -2.1047277807 4.0647290469 -2.4305394323 C12 -1.1543145679 3.7278581346 1.5440299396 C13 -0.6795672567 5.4167115781 -1.2293852127 C14 -0.8970087679 4.1966941007 -3.1712219968 C15 -2.9966758540 2.0025587719 2.9754343469 C16 -3.2125651458 0.8158859679 2.2313626632 C17 -0.0161759579 5.0514266163 -2.4408625967 C18 -1.8466266618 1.8093057633 3.7982600387 C19 -2.1905229824 -0.1186583870 2.5796685981 C20 0.8978207703 2.1069458343 -2.4332423298 C21 -1.3584933018 0.4853212055 3.5542983964 C22 0.7758655464 1.9476842947 2.2898088503 C23 1.4280836716 3.5643910738 -0.2149345430 H24 -2.7104259623 4.9034057770 -0.4532392175 H25 -2.9847039832 3.5236549923 -2.7478696607 H26 -3.6094047040 2.8931991027 2.9436582590 H27 -4.0409604280 0.6296623019 1.5632781883 H28 -0.2886300342 6.0636650207 -0.4562630859 H29 -0.6988249019 3.7594669813 -4.1404679964 H30 -1.4516925889 2.5155597035 4.5151862479 H31 0.9591440257 5.3875664602 -2.7639051286 H32 -2.0784980713 -1.1203389780 2.1859131875 H33 -0.5266310490 0.0092977160 4.0535432345 N34 1.3080449316 -2.3163225792 -0.4120934129 N35 -0.1380481095 -3.2111174752 1.8725215786 N36 1.3596441405 -2.2146648250 3.2418364152 N37 -0.0262330039 -1.4952034147 -2.3201947634 N38 1.4847905846 -1.6278037248 -3.9489757237 C39 2.1055416975 -2.0432718727 -1.5053250705 C40 1.9161239948 -2.4317942856 0.8076367312 C41 3.5001850469 -1.9762189241 -1.4272965105 C42 3.2986572926 -2.4363034875 0.9130048525 C43 4.1038601899 -2.2157234201 -0.2117589725 C44 1.0400983447 -2.6167765680 1.9529983674 C45 -0.6236375652 -3.2255546854 3.1588992560 C46 0.3005055942 -2.6072560211 4.0334793543 C47 -1.8339830282 -3.7223070032 3.6531472629 C48 0.0536190537 -2.4547146476 5.3965708290 C49 -1.1577502406 -2.9462206829 5.8626199257 C50 -2.0857191891 -3.5694120668 5.0061479786 C51 1.2782538168 -1.7410526186 -2.6154487684 C52 0.2805847632 -1.2561384188 -4.5348705606 C53 -0.6850256995 -1.2041738144 -3.5103615345 C54 -0.0448203809 -1.0012934193 -5.8611921152 C55 -2.0239037245 -0.9669505148 -3.8010429363 C56 -2.3491564195 -0.7099444131 -5.1272844437 C57 -1.3759451012 -0.7137892231 -6.1359060329 C58 2.7167501357 -1.9194944959 -4.6690149613 C59 2.4443930965 -1.3563080899 3.7034468549 H60 4.0871759532 -1.7155140790 -2.2997339154 H61 5.1837794459 -2.2048494275 -0.1175465286 H62 3.7566287285 -2.6611670917 1.8685233076 H63 -2.5419141509 -4.2095722530 2.9899303657 H64 -3.0145553501 -3.9446393133 5.4239401430 H65 0.7690093886 -1.9955607481 6.0723307935 H66 -1.3913328854 -2.8591604926 6.9190978397 H67 -1.6712842380 -0.5096630131 -7.1599005549 H68 0.6978384409 -1.0204376102 -6.6512849488 H69 -2.7831285790 -1.0094148185 -3.0297300919 H70 -3.3850895839 -0.5238628344 -5.3909939244 H71 3.3622909814 -1.0352932086 -4.7138193330 H72 2.4640066117 -2.2322468750 -5.6841528948 H73 3.2414933266 -2.7426838316 -4.1785775452 H74 2.8057721760 -0.7353103617 2.8819065750 H75 3.2737329459 -1.9409068243 4.1185814688 H76 2.0622456172 -0.6929539631 4.4848664891 76 [{Mo}2P3(BZIMPY)]+ - INT1-P Mo1 0.1464840673 2.8746329239 -0.5477240866 Mo2 -1.7908418302 1.5520649550 1.4593407646 P3 -1.9253230320 1.4956234281 -1.0581399218 P4 0.2166591995 0.4501992758 0.4358659759 P5 -1.2035405429 -0.6168833553 -0.8740473516 O6 -3.3274473364 4.2482581555 1.0019856703 O7 1.7533231905 1.2643946353 -2.6826472738 O8 0.2272178309 3.0569790069 3.3394110886 O9 2.6537750691 2.5861584947 1.3281743317 C10 -1.2397517646 4.6193586246 -1.3779724151 C11 -0.2329092801 4.3261196854 -2.3387815655 C12 -2.6863261082 3.2951175631 1.1217215505 C13 -0.6054518000 5.1344903905 -0.2129886230 C14 1.0339796318 4.6584674092 -1.7603726226 C15 -3.9274679363 0.9965422458 2.2325928035 C16 -3.4782184754 -0.1452219530 1.5196686669 C17 0.7931473628 5.1539798816 -0.4497010443 C18 -3.0624165269 1.1926948516 3.3538744415 C19 -2.3332811232 -0.6615970269 2.1899750528 C20 1.1381097678 1.7994754079 -1.8601610078 C21 -2.0739327495 0.1607456276 3.3197999270 C22 -0.4592201697 2.5271797631 2.5760242126 C23 1.7089401334 2.6818881037 0.6768132043 H24 -2.3035555786 4.4860033852 -1.5163636377 H25 -0.3992498826 3.9453513485 -3.3370666145 H26 -4.7921851031 1.5973941267 1.9848896217 H27 -3.9340080805 -0.5616634247 0.6324139245 H28 -1.0961685681 5.4674049352 0.6898852814 H29 1.9981445186 4.5814803920 -2.2435627787 H30 -3.1663090914 1.9554521418 4.1128537382 H31 1.5461239140 5.4979780334 0.2470359465 H32 -1.7748329327 -1.5434253694 1.9055138541 H33 -1.2852248496 0.0004615014 4.0437473867 N34 1.2244108324 -2.2301869915 -0.4876168960 N35 0.2299970518 -3.1528748466 2.0918489744 N36 1.7994485571 -1.8005816510 2.9977453818 N37 -0.3433460656 -1.0336447053 -2.5028234162 N38 0.9776817485 -1.9100047916 -4.0527802020 C39 1.7854808682 -1.9952262523 -1.6748671983 C40 2.0162329583 -2.3899630693 0.5779303116 C41 3.1690151340 -1.9314195615 -1.8708407908 C42 3.4119518318 -2.4261068123 0.4620854624 C43 3.9866576435 -2.1890754835 -0.7778712388 C44 1.3349198339 -2.4681419993 1.8751527453 C45 -0.0658136574 -2.9371436146 3.4213594169 C46 0.8951979196 -2.0774546526 4.0013475165 C47 -1.1406201241 -3.4018247131 4.1848099105 C48 0.8087299164 -1.6377809681 5.3208641473 C49 -0.2730915228 -2.1036432112 6.0573614209 C50 -1.2297687014 -2.9725473859 5.4995418999 C51 0.8226311983 -1.6706109051 -2.7261658781 C52 -0.1269863045 -1.4007783556 -4.7171509175 C53 -0.9686110976 -0.8572713352 -3.7343373268 C54 -0.4616038834 -1.3980546843 -6.0672041781 C55 -2.1981261429 -0.2954872951 -4.0760979760 C56 -2.5330360230 -0.2909042582 -5.4215048996 C57 -1.6809088402 -0.8277350130 -6.4005334830 C58 2.0100808541 -2.7138670895 -4.7026990060 C59 2.8195790682 -0.7638243732 3.0880192086 H60 3.5967610374 -1.6502326288 -2.8262930784 H61 5.0663771311 -2.1796548291 -0.8895199353 H62 4.0294722950 -2.6289621580 1.3310638858 H63 -1.8769297104 -4.0709118238 3.7503440730 H64 -2.0524232520 -3.3149442872 6.1195136054 H65 1.5495857590 -0.9803146387 5.7659142444 H66 -0.3773073289 -1.7985638545 7.0940233436 H67 -1.9848875437 -0.7985648965 -7.4417222437 H68 0.1934085471 -1.8108132478 -6.8269781258 H69 -2.8633092463 0.1215201258 -3.3287909404 H70 -3.4823789431 0.1369616838 -5.7266250433 H71 2.7733025274 -2.0757537068 -5.1604153925 H72 1.5356693291 -3.3197282938 -5.4787873101 H73 2.4723885071 -3.3810742464 -3.9744397868 H74 3.0763577115 -0.4081632117 2.0888004686 H75 3.7207423483 -1.1323985678 3.5917420323 H76 2.4184948541 0.0844134361 3.6524617143 76 [{Mo}2P2As(BZIMPY)]+ - INT1-As Mo1 0.1673529315 2.8879890424 -0.5527011562 Mo2 -1.8088007157 1.5829924710 1.4385362604 As3 -2.0465354204 1.5640983386 -1.1754541191 P4 0.1569965245 0.4453384160 0.3898334589 P5 -1.2505971116 -0.6446278010 -0.9298765958 O6 -3.3488516236 4.2771574629 0.9721104420 O7 1.5237500858 1.3204796302 -2.8854042899 O8 0.2963796451 3.0865063972 3.2163364896 O9 2.7659806416 2.3632492443 1.1341133186 C10 -1.1320030250 4.7439971114 -1.2778935682 C11 -0.0943421300 4.4935781564 -2.2191821726 C12 -2.7124748532 3.3213240911 1.0985871561 C13 -0.5286453614 5.1374384657 -0.0502577631 C14 1.1580501953 4.7249747658 -1.5670160548 C15 -3.9220421273 1.0352702062 2.2731015660 C16 -3.4923218415 -0.1119399828 1.5551841418 C17 0.8772253027 5.1179956777 -0.2259568905 C18 -3.0263164070 1.2386415040 3.3690594191 C19 -2.3309546938 -0.6248272408 2.1989926083 C20 0.9995570060 1.8411174621 -1.9941647797 C21 -2.0410210772 0.2049101467 3.3156797451 C22 -0.4267600136 2.5582538230 2.4836666259 C23 1.7868860415 2.5280002422 0.5484976285 H24 -2.1936464804 4.6760166444 -1.4711960686 H25 -0.2317906064 4.2103053524 -3.2537894522 H26 -4.7934255472 1.6344416244 2.0455498394 H27 -3.9738076586 -0.5368913991 0.6856864562 H28 -1.0442012025 5.4164527663 0.8568831350 H29 2.1378290839 4.6559692881 -2.0186442495 H30 -3.1083185025 2.0065765672 4.1253599732 H31 1.6101540579 5.3763872604 0.5269459581 H32 -1.7811557914 -1.5092268665 1.9056420705 H33 -1.2326398657 0.0495113267 4.0184301910 N34 1.2244207050 -2.2136902287 -0.4984432781 N35 0.2311429496 -3.1487793616 2.0672150607 N36 1.7697427766 -1.7759186961 2.9951861622 N37 -0.3794476476 -1.0987707601 -2.5338114037 N38 0.9884321049 -1.9381701808 -4.0633851616 C39 1.7846072086 -1.9554412381 -1.6810668957 C40 2.0142299401 -2.3428619309 0.5727569585 C41 3.1654104535 -1.8303663343 -1.8665721643 C42 3.4113324490 -2.3260451331 0.4659276616 C43 3.9849128377 -2.0588988972 -0.7684564961 C44 1.3262776285 -2.4440563211 1.8641934250 C45 -0.0798268021 -2.9462390431 3.3949475622 C46 0.8622499148 -2.0752285184 3.9891798854 C47 -1.1545270675 -3.4318212326 4.1455681728 C48 0.7579023005 -1.6466060040 5.3110511902 C49 -0.3233673192 -2.1335475136 6.0344968954 C50 -1.2621797855 -3.0123270414 5.4620055047 C51 0.8168627990 -1.6825598634 -2.7419419363 C52 -0.1373679607 -1.4962913789 -4.7402360914 C53 -1.0089544566 -0.9781183477 -3.7704579842 C54 -0.4662776010 -1.5345713749 -6.0910590061 C55 -2.2641171173 -0.4871130962 -4.1262199765 C56 -2.5938459539 -0.5230524732 -5.4724622704 C57 -1.7112259519 -1.0323018506 -6.4388533332 C58 2.0613223278 -2.7022849551 -4.6950013363 C59 2.7675551688 -0.7190781986 3.1006536779 H60 3.5871605927 -1.5291496315 -2.8187410888 H61 5.0641889943 -2.0049334774 -0.8714622815 H62 4.0310575479 -2.5102946784 1.3373602961 H63 -1.8765151306 -4.1090817047 3.6998990378 H64 -2.0854097544 -3.3708066769 6.0720396099 H65 1.4851909553 -0.9816838333 5.7673576506 H66 -0.4413750170 -1.8374487419 7.0722827755 H67 -2.0119049753 -1.0368191727 -7.4813726077 H68 0.2117746372 -1.9277506741 -6.8409282936 H69 -2.9564383755 -0.0987678045 -3.3885397336 H70 -3.5629611433 -0.1505199172 -5.7876322903 H71 2.7923074826 -2.0357062392 -5.1646758299 H72 1.6206043296 -3.3477669851 -5.4589542071 H73 2.5551153086 -3.3297424005 -3.9522344609 H74 3.0240146193 -0.3497974090 2.1065952239 H75 3.6727899867 -1.0728089959 3.6077883828 H76 2.3454515808 0.1163791212 3.6688636702 76 [{Mo}2P2Sb(BZIMPY)]+ - INT1-Sb Mo1 0.1570284396 2.8216943012 -0.6328479584 Mo2 -1.8567082703 1.6295759474 1.4253540648 Sb3 -2.3171361768 1.5853711192 -1.3412062291 P4 0.0044733912 0.4047326837 0.3484344668 P5 -1.3598589284 -0.7682810051 -0.9802205434 O6 -3.2816742295 4.3935786927 0.9716682772 O7 0.8080683652 1.4847193513 -3.3781599626 O8 0.4926837366 2.9818750750 3.0040068845 O9 2.9365817694 1.7500930297 0.3290114948 C10 -0.8852371084 4.9291479934 -1.0438430646 C11 0.1358217040 4.7040316950 -2.0072439994 C12 -2.6995057051 3.4013155409 1.0866630409 C13 -0.2658216956 5.0316831645 0.2358459682 C14 1.3877471019 4.6464089519 -1.3209698984 C15 -3.9348679458 1.1648679824 2.3942602387 C16 -3.5872251438 -0.0034496597 1.6636689935 C17 1.1267764702 4.8520285830 0.0717072106 C18 -2.9676250442 1.3491781833 3.4303425575 C19 -2.4069617660 -0.5496717779 2.2447090759 C20 0.5184225037 1.9098254728 -2.3391136908 C21 -2.0236803394 0.2809589299 3.3307776153 C22 -0.3359828979 2.5243057475 2.3351291041 C23 1.8685178331 2.0765677390 0.0208525519 H24 -1.9405332498 5.0450759157 -1.2494717621 H25 -0.0082875263 4.6192113514 -3.0759368014 H26 -4.7972354859 1.7921647337 2.2125138233 H27 -4.1401247099 -0.4281327212 0.8376255196 H28 -0.7670333766 5.2281109196 1.1721605231 H29 2.3602893599 4.5241652632 -1.7768939139 H30 -2.9786687596 2.1260508545 4.1817741139 H31 1.8652972252 4.8823333599 0.8615348007 H32 -1.9031636447 -1.4549367542 1.9321241388 H33 -1.1790528951 0.1069946461 3.9848372762 N34 1.2501272639 -2.1323192545 -0.5081365092 N35 0.2792737446 -3.0849870238 2.0303966546 N36 1.7573892899 -1.6728099530 2.9973711361 N37 -0.4671448092 -1.2343888093 -2.5463324534 N38 0.9927360557 -1.9184624373 -4.0686430660 C39 1.7859888186 -1.8166120884 -1.6873914130 C40 2.0434592173 -2.1905690584 0.5669021410 C41 3.1484563211 -1.5514929372 -1.8661172699 C42 3.4336627073 -2.0485606237 0.4628990591 C43 3.9818030879 -1.7125997790 -0.7665738240 C44 1.3538732876 -2.3421430079 1.8514477088 C45 -0.0583977475 -2.9081576417 3.3540072221 C46 0.8467926537 -2.0156811466 3.9738990857 C47 -1.1280808419 -3.4374132749 4.0824790802 C48 0.7111574565 -1.6111451886 5.3006193824 C49 -0.3648005345 -2.1412377305 6.0011656793 C50 -1.2681168073 -3.0396696014 5.4025508295 C51 0.7965917544 -1.6604220872 -2.7509832356 C52 -0.1859362072 -1.6466468864 -4.7452703945 C53 -1.1144399972 -1.2303251678 -3.7805698625 C54 -0.5134656079 -1.7563741932 -6.0922646220 C55 -2.4258220520 -0.9219460897 -4.1356539755 C56 -2.7555583845 -1.0302185917 -5.4782240319 C57 -1.8166687334 -1.4345819855 -6.4406772152 C58 2.1543370228 -2.5478725518 -4.6917916906 C59 2.7099761166 -0.5775091433 3.1288777450 H60 3.5424477536 -1.2003397258 -2.8131728930 H61 5.0508554776 -1.5517211177 -0.8636493450 H62 4.0682816980 -2.1851099686 1.3320396310 H63 -1.8209965714 -4.1318669428 3.6174380985 H64 -2.0884753855 -3.4320537399 5.9953524086 H65 1.4121022480 -0.9326377160 5.7777971038 H66 -0.5062600915 -1.8645472060 7.0413666226 H67 -2.1190800095 -1.5015208608 -7.4805286967 H68 0.2075827710 -2.0697221333 -6.8395362885 H69 -3.1629085276 -0.6258453390 -3.3984812555 H70 -3.7683302408 -0.8011374760 -5.7929070197 H71 2.7989807322 -1.7985253584 -5.1630469078 H72 1.8005081269 -3.2477418374 -5.4528487864 H73 2.7189666246 -3.1047053319 -3.9431439355 H74 2.9260575229 -0.1515144063 2.1478843087 H75 3.6421153845 -0.9097863390 3.6007026098 H76 2.2634954109 0.2098464414 3.7447732686 76 INT1 -> INT2 Minimum Energy Path (converged climbing image) Mo1 -0.1625182043 2.9230147175 -0.4948610314 Mo2 -2.1511567464 1.4876810493 1.4341696105 P3 -2.5668247572 2.2571614218 -0.9988119103 P4 -0.3216437300 0.3666538142 0.0495948333 P5 -2.2757134398 0.1278933579 -0.7962912757 O6 -3.3401467356 4.3977492614 1.5383940109 O7 0.3461816325 1.9551842225 -3.4286945325 O8 0.4911641805 2.2925467812 2.9090963530 O9 2.6183898194 1.6542628837 0.2585592161 N10 1.3187735416 -2.0506889130 -0.6019202903 N11 0.2791082413 -2.8345481598 1.9989815990 N12 1.8586157234 -1.4925662169 2.8938738220 N13 -0.1008116802 -1.0057515432 -2.8354197468 N14 1.1287320165 -2.3116859968 -4.1928813502 C15 -1.1053625839 5.1162832937 -0.6286827366 C16 -0.2183232872 4.9066857423 -1.7199523281 C17 -2.8709178691 3.3511361558 1.4315189161 C18 -0.3493188539 5.0674818828 0.5736736806 C19 1.0972956553 4.7234263789 -1.1894573175 C20 -4.1479000233 1.0940962630 2.6141547395 C21 -3.9027871130 -0.0815276364 1.8688073089 C22 1.0052793525 4.8217377016 0.2349282325 C23 -3.0673107636 1.2610384152 3.5434875112 C24 -2.6805523192 -0.6601617548 2.3373403633 C25 0.1294035125 2.2038221460 -2.3317702824 C26 -2.1813309751 0.1519124082 3.3812720486 C27 -0.4223549897 2.0711214914 2.2313782712 C28 1.5758126257 2.0805454965 0.0151358497 C29 1.8945397736 -1.9875347560 -1.8084104905 C30 2.0981677337 -2.1537176164 0.4797896964 C31 3.2846626856 -2.0192766413 -1.9795722856 C32 3.4909037361 -2.2564707794 0.3961254737 C33 4.0847530902 -2.1767690213 -0.8566616682 C34 1.3937853459 -2.1659887152 1.7736650270 C35 -0.0091411064 -2.6154993400 3.3289620835 C36 0.9586828976 -1.7596133740 3.9036466880 C37 -1.0631523755 -3.0995611569 4.1095355230 C38 0.8898157297 -1.3314708229 5.2281977879 C39 -0.1780330010 -1.8096760079 5.9796431517 C40 -1.1341111659 -2.6842743260 5.4311824025 C41 0.9654893190 -1.7790383183 -2.9292161172 C42 0.0760998357 -1.8375465116 -4.9532991421 C43 -0.6782700595 -1.0200044402 -4.0849442468 C44 -0.2893730301 -2.0553051546 -6.2788373365 C45 -1.8273208012 -0.3759304959 -4.5507616321 C46 -2.1951515380 -0.5853021276 -5.8695280226 C47 -1.4391636369 -1.4129172406 -6.7188674346 C48 2.0666868806 -3.3314049623 -4.6398399512 C49 2.9561463916 -0.5436090714 3.0178734006 H50 -2.1685241454 5.2970970865 -0.7059446458 H51 -0.4882636105 4.9179016394 -2.7675067416 H52 -5.0085729870 1.7415544766 2.5116798250 H53 -4.5337329554 -0.4859572093 1.0897147900 H54 -0.7341583261 5.2017453179 1.5748015939 H55 2.0020310103 4.5826115406 -1.7648255350 H56 -2.9850863555 2.0399978205 4.2887486958 H57 1.8297941434 4.7497473561 0.9315520614 H58 -2.2113612265 -1.5611445542 1.9620434568 H59 -1.2814872395 -0.0412088447 3.9526254192 H60 3.7287949915 -1.8918558919 -2.9614316369 H61 5.1648043654 -2.2264858306 -0.9554285239 H62 4.0923883745 -2.4125076749 1.2858895135 H63 -1.7935632263 -3.7833885930 3.6870887728 H64 -1.9373836958 -3.0486584226 6.0641458375 H65 1.6370171343 -0.6781999499 5.6691800363 H66 -0.2649285326 -1.5167524062 7.0213587099 H67 -1.7629638280 -1.5512899188 -7.7454502135 H68 0.2892869812 -2.6857691862 -6.9463648670 H69 -2.4131929646 0.2620064543 -3.8954210601 H70 -3.0868536871 -0.1044098695 -6.2593664878 H71 2.8631225525 -2.8973636056 -5.2559247884 H72 1.5287127370 -4.0774758934 -5.2322557231 H73 2.5083326830 -3.8316468714 -3.7764733235 H74 3.2831648263 -0.2213246014 2.0291066485 H75 3.8042500479 -0.9863486729 3.5539315572 H76 2.6085739985 0.3355325205 3.5702201572 33 [{Mo}2P3]+ - INT2 Mo1 -0.4437735040 -0.7595150357 5.3495064344 Mo2 -1.9521149428 0.6264532543 2.9619033751 P3 0.1989558298 2.0880570804 3.3822091339 P4 -1.0650618985 1.6760065502 5.1310785595 P5 0.5005814082 -0.0396307953 3.1548956951 O6 -3.0985294403 -1.3586847711 6.9569606524 O7 -1.2055944397 -3.3668620506 3.7401647422 O8 -4.3735878804 0.3732620990 4.9541499477 O9 -2.8275390813 3.6536386109 2.7835061986 C10 -2.2017724728 -1.0753360230 6.3018305468 C11 -0.9598480768 -2.3868189912 4.2899089958 C12 0.3248098316 -0.6392174827 7.5509811206 C13 0.4969515284 -1.9752643669 7.0660684033 C14 1.4497874999 -1.9269363223 6.0055874591 C15 1.8705657268 -0.5755269920 5.8471136091 C16 1.1740562140 0.2185047793 6.8012623806 C17 -3.4267100929 0.4290957616 4.3128226905 C18 -2.4695705767 2.5721884586 2.8804631429 C19 -3.6766841354 0.1287618843 1.4979711925 C20 -2.7261359465 0.8639342007 0.7261766336 C21 -1.5380207736 0.1049321294 0.6491787324 C22 -1.7502610206 -1.1224159193 1.3499884876 C23 -3.0685389293 -1.1144786128 1.8698416751 H24 -0.3173620770 -0.3372615979 8.3675077541 H25 0.0226070623 -2.8634218175 7.4600973306 H26 1.8154376779 -2.7736357949 5.4403496239 H27 2.6312383372 -0.2223328636 5.1647675035 H28 1.3027012233 1.2808039266 6.9574120359 H29 -4.6958858458 0.4278017391 1.7035424700 H30 -2.8879922080 1.8351269939 0.2768327453 H31 -0.6252971876 0.3956512642 0.1463979120 H32 -1.0362181590 -1.9292679750 1.4329979591 H33 -3.5404817153 -1.9153078279 2.4232134344 65 {Mo}2P2 + [{Mo}2P3]+ - Transition State (TS2) Mo1 1.8087391100 1.5122903533 0.9439328965 Mo2 1.4881441424 4.3464270582 -1.4650104952 P3 3.4749756076 4.9449834838 0.1008368040 P4 1.7455444404 4.0790967835 1.1176430618 P5 3.3388993899 2.8801668735 -0.5626136372 O6 -1.1283342491 2.0772393725 1.9038779067 O7 1.1753368518 0.4173586333 -1.9635132100 O8 -1.4381231781 3.4713564515 -0.7305135072 O9 0.8348275480 7.2702191461 -0.4911370510 C10 -0.0909723737 1.8845477218 1.4404426980 C11 1.3575955168 0.8194007863 -0.8955415733 C12 2.6051553315 1.5470608782 3.2245881379 C13 2.0957460571 0.2603607918 2.8828302854 C14 2.9434550690 -0.3007240520 1.8844399736 C15 3.9723266612 0.6344507716 1.6035383203 C16 3.7512738599 1.7713905426 2.4283476316 C17 -0.3346266481 3.7473046801 -0.9008217185 C18 1.0716207865 6.1909181936 -0.7920302698 C19 0.5068018371 4.7852196897 -3.5106179505 C20 1.7269752609 5.5285869869 -3.4726223918 C21 2.8043170343 4.6076730549 -3.4301334863 C22 2.2575502204 3.2880288862 -3.4566039017 C23 0.8458374539 3.3938107581 -3.5050997759 H24 2.1881961104 2.2240246538 3.9573394681 H25 1.2355776948 -0.2204519962 3.3278652284 H26 2.8275228489 -1.2735095323 1.4271179349 H27 4.7787386754 0.5014703346 0.8959314971 H28 4.3496890256 2.6729769063 2.4287712956 H29 -0.4894324992 5.2000613484 -3.5816234445 H30 1.8156670295 6.6066971540 -3.4897193275 H31 3.8556687286 4.8590539266 -3.3911883403 H32 2.8226748526 2.3669666816 -3.4587080707 H33 0.1513192670 2.5659273903 -3.5507964805 O34 -1.6552998749 -0.6229151029 4.3951713780 H35 -4.9657609899 -1.3461441734 2.9957687023 C36 -1.8735646761 -1.1381192859 3.3883525963 C37 -4.5241951677 -1.2933499058 2.0104020145 C38 -3.8274213482 -0.1749365784 1.4534688527 C39 -4.5723036067 -2.3094651793 1.0115256488 O40 -2.6618737817 -4.7203376036 3.0868208544 Mo41 -2.3348846889 -1.9547716478 1.6389375814 C42 -2.4941249993 -3.7070945929 2.5587782498 H43 -5.0499579623 -3.2744911187 1.1164280126 C44 -3.9246539035 -1.8208855567 -0.1533577339 P45 0.0685023983 -2.8353968770 2.0226715219 P46 -0.1837648716 -1.1546989173 0.7798858990 H47 -2.9735596978 -5.2299920646 0.2694093871 H48 -0.6806435091 -5.9294508193 1.4912590026 Mo49 -0.4874243314 -3.4225683264 -0.3325810022 C50 -1.9983179740 -5.2756491843 -0.1929024609 C51 -1.1513323692 -2.1142292615 -1.6692155017 C52 -0.7854223066 -5.6525522875 0.4518180845 C53 1.3732570822 -2.9546311347 -0.8247964033 C54 -1.7074078392 -5.0119388514 -1.5578067806 C55 0.2517887719 -5.6300537948 -0.5162932901 H56 -2.4224974602 -4.7215904132 -2.3159091288 O57 2.4663452401 -2.7296258286 -1.1182188390 C58 -0.3156528720 -5.2324016217 -1.7694637668 H59 1.2867771487 -5.8913604121 -0.3426299359 H60 0.2069999389 -5.1541738303 -2.7124127205 H61 -3.6352428115 0.7668585176 1.9486877190 C62 -3.4577319839 -0.5045112167 0.1214960712 H63 -2.9337100551 0.1382651672 -0.5716598936 O64 -1.5593494506 -1.4114835729 -2.4913254847 H65 -3.8262595118 -2.3466892377 -1.0915171420 65 [({Mo}2P2){Mo}({Mo}P3)]+ - INT3 Mo1 1.6935958618 0.7570776067 1.2816867567 Mo2 1.2737712589 4.5216136090 -1.5524618151 P3 3.7077754059 3.8016273262 -1.0594860584 P4 2.7361664841 4.8601149346 0.5989224346 P5 2.1242788090 2.8694269027 0.0650105053 O6 -1.1141895496 2.1624369008 1.2816179302 O7 2.4311064745 -0.1514242088 -1.6322710860 O8 -0.9784708325 5.4151753190 0.4606844606 O9 2.1717853827 7.5410726424 -1.7506236699 C10 -0.0857351081 1.6332114221 1.2531446066 C11 2.1097654941 0.1800503075 -0.5734584116 C12 2.3483665031 1.4318636329 3.4472847562 C13 1.9783765729 0.0627340236 3.4779230138 C14 2.9143474362 -0.6651492000 2.6645994091 C15 3.8566585875 0.2553879061 2.1451887300 C16 3.4960629664 1.5482701281 2.6118599868 C17 -0.1271370077 5.0954337320 -0.2399227028 C18 1.8598745047 6.4420531231 -1.6474511693 C19 -0.0966905023 4.8532369447 -3.3689412868 C20 1.2255678197 4.6292535996 -3.8723358099 C21 1.5971717966 3.2939292835 -3.5583550496 C22 0.5192740265 2.6875765718 -2.8544542945 C23 -0.5233459424 3.6475589971 -2.7329609268 H24 1.8553762298 2.2424742672 3.9663324373 H25 1.1604331477 -0.3654282776 4.0412265419 H26 2.9168662287 -1.7345617992 2.5050654373 H27 4.6914672716 0.0209212416 1.4986797553 H28 4.0204381182 2.4672662327 2.3855924029 H29 -0.6811531109 5.7553943940 -3.4844905250 H30 1.8251459556 5.3416557860 -4.4223755584 H31 2.5303249311 2.8152455750 -3.8202091516 H32 0.4897114580 1.6680217611 -2.4950850491 H33 -1.4842569922 3.4854062569 -2.2637087635 O34 -1.8714320370 -0.5048833270 4.2789981469 H35 -5.0120806590 -1.1452783457 2.3318563078 C36 -1.9685829611 -1.0148683008 3.2515143552 C37 -4.3919307379 -1.0573432987 1.4507393540 C38 -3.5675621481 0.0585283737 1.1039781176 C39 -4.2904418859 -2.0112954101 0.3937423913 O40 -2.9415269268 -4.5593751330 2.7442702945 Mo41 -2.2012017780 -1.7975873004 1.4426252587 C42 -2.6251556167 -3.5500850658 2.2827741659 H43 -4.8161978497 -2.9555948738 0.3458210476 C44 -3.4191843953 -1.4877324295 -0.5961289978 P45 0.0227610713 -2.9224629066 2.1905865616 P46 0.1110269934 -1.1519726502 1.0454214189 H47 -2.8770740367 -4.8145327468 -0.2296868078 H48 -0.9051403469 -5.8780209816 1.2603420456 Mo49 -0.1393319051 -3.2850083811 -0.2777591927 C50 -1.8501008491 -4.9432157654 -0.5381942129 C51 -0.3693962153 -1.8152565725 -1.5860500671 C52 -0.8084774264 -5.5142584035 0.2470494226 C53 1.8298681308 -3.0664844656 -0.3314935489 C54 -1.3124996065 -4.6162358364 -1.8120087602 C55 0.3692160603 -5.5485914329 -0.5439676933 H56 -1.8575868052 -4.1891630613 -2.6431835849 O57 2.9800314524 -3.0068803165 -0.3613540527 C58 0.0627026492 -4.9923809637 -1.8267983521 H59 1.3258485431 -5.9512537585 -0.2395522158 H60 0.7381130973 -4.9107229179 -2.6668219933 H61 -3.4403256942 0.9606853630 1.6854516712 C62 -2.9638617799 -0.2128728313 -0.1527229522 H63 -2.2926664326 0.4419746221 -0.6896718003 O64 -0.5415248642 -0.9880488561 -2.3776373860 H65 -3.1638387195 -1.9614659686 -1.5325017775