108
[1-NH(pyrr)]+
  C   0.67231147200159      3.15907687366126     -0.43006246600244
  C   0.74476006080326      4.37614006350724     -1.08454760907612
  C   0.38306329549052      4.44210181941865     -2.44178915400847
  C   0.00113534682066      3.26577638944432     -3.07157396933733
  C   -0.03953394046281      2.05353991284544     -2.36069276412313
  C   -0.40878258656063      0.77302661303984     -2.94824266491075
  C   -0.80065724132058      0.56848961389854     -4.27168879014922
  C   -1.15562850642230     -0.71036086794027     -4.73966109989399
  C   -1.08497785697175     -1.76159090749815     -3.80791417991451
  C   -0.67676351083754     -1.54245638230173     -2.49383007146474
  C   -0.50849688692364     -2.57346034453599     -1.48114969373593
  C   -0.63841259800488     -3.94883450265953     -1.74106781850717
  C   -0.38863231877478     -4.88088620190490     -0.74656607201190
  C   0.00609790847192     -4.40632436865955      0.51797469246816
  C   0.10148349011413     -3.04158374812192      0.72271499152317
  C   -1.56518695250170     -0.95404032516556     -6.14339987747198
  C   -0.97495471512768     -0.24291640304595     -7.20737628580648
  C   -1.33649904472622     -0.50229101415153     -8.53169700374097
  C   -2.30038726625901     -1.47468359049409     -8.82325784663279
  C   -2.90473685803552     -2.18033621647989     -7.77743662528325
  C   -2.54080385625268     -1.92317574707443     -6.45388906940386
  C   -3.60997340324640     -0.73599229758643     -0.53784042178668
  C   -4.60415699846169     -0.46722072897876     -1.49719943134112
  C   -5.39825155725354     -1.49819979625742     -2.01082477254522
  C   -5.21800572828281     -2.81380678181157     -1.57186731183408
  C   -4.23895927769078     -3.09354949823836     -0.61167286196708
  C   -3.44017648667202     -2.06513397575628     -0.10611216603654
  C   -3.20114912949540      0.94331096132344      1.79135386564166
  C   -3.98694338867502      0.03239602731465      2.52038898239041
  C   -4.50874121204677      0.37895611917152      3.77192164016372
  C   -4.25186176435691      1.63791345930267      4.32473247013244
  C   -3.46179795330554      2.54994191948003      3.61734290607351
  C   -2.94508387269873      2.20661162853680      2.36440539596890
  C   -2.99114271463188      2.07328609622296     -0.78620063465166
  C   3.58644201258909      1.11397474863234     -0.79112648737821
  C   4.50993970936460      1.86965348147237     -0.04685838946361
  C   5.19108527368521      2.94691620418603     -0.62843619642395
  C   4.95689603477251      3.29163197985402     -1.96113707521181
  C   4.03722035720465      2.54955202839832     -2.71202795569773
  C   3.35921401478671      1.47508515158148     -2.13268571049864
  C   3.27397460089183     -1.75348053367164     -0.97964725739924
  C   2.77202295422079     -2.04974121217557     -2.26023684896281
  C   3.24993221473382     -3.14569630345177     -2.98418512669682
  C   4.24104474018329     -3.97023647822676     -2.44300755075322
  C   4.74726320712810     -3.69083757639964     -1.17087804280483
  C   4.26854435518454     -2.59458718306409     -0.44659499805386
  C   3.39834476264608     -0.50110013385210      1.58259644233505
  Mo  0.04365885776399      0.05870160230498     -0.06169355837531
  C   0.63911102065900      1.79499795568673      2.90043015421880
  C   0.72987142269581      1.62061905182071      4.43938959177957
  C   0.18353334976134      0.19949288841684      4.71606179576020
  C   0.30099624213075     -0.50770474709367      3.36137948733157
  N   0.02355494812693      0.54674510722578      2.34033132733065
  H   0.01861264158079      2.64800307854668      2.60882971354069
  H   0.15362192252489      2.38446162040230      4.97145369614668
  H   1.76981819008920      1.71726728407517      4.77378226083523
  H   -0.87020759734052      0.24080429365258      5.02144413927499
  H   0.73300865144394     -0.32093832127298      5.50811729303347
  H   1.31146951893252     -0.89562873503219      3.20557942278057
  H   -0.40718904292784     -1.33275253312602      3.23745864068205
  H   -0.97864120037775      0.70369143589665      2.41322604208649
  H   1.63009216224402      1.94039894147674      2.45681517077282
  N   0.26842530431558      2.00504320729523     -1.01899981609613
  N   -0.34907285764155     -0.27704734758651     -2.05209851092135
  N   -0.16024948274174     -2.11129843390353     -0.23240662909350
  P   -2.47938393878914      0.55495143316709      0.12527457442131
  P   2.61050922676637     -0.28237045996526     -0.07202872046508
  H   0.94988216922728      3.08180979846156      0.61563664608538
  H   1.08343621570777      5.25651119450597     -0.54255027715072
  H   0.41197332217855      5.38312847068446     -2.98741903512310
  H   -0.27465090631559      3.27696013065046     -4.12305281515724
  H   -0.86214685015714      1.41835106705102     -4.94644401898128
  H   -1.32919230171983     -2.77056189497409     -4.12635397247151
  H   -0.92603161460084     -4.28040321685388     -2.73495882527753
  H   -0.48180586022142     -5.94654130515677     -0.94728587218723
  H   0.24031709746100     -5.08778802319886      1.33297416816207
  H   0.40280939502610     -2.65085045996688      1.68996846663328
  H   -0.20183792464668      0.49594732115093     -6.99856482652606
  H   -0.85495569114654      0.04966664506529     -9.33762487050899
  H   -2.58299761979303     -1.68157648606982     -9.85473648752047
  H   -3.66649738251973     -2.92843407665620     -7.99466509088586
  H   -3.03898195326202     -2.46161994276810     -5.64926575215186
  H   -4.77039728244948      0.54303687696515     -1.86182089999697
  H   -6.15828241488695     -1.26786962362836     -2.75664394219188
  H   -5.83500303191430     -3.61445304845886     -1.97698343979064
  H   -4.08021448556908     -4.11311306285449     -0.26196746067972
  H   -2.66684328161562     -2.30439164567944      0.62104701339161
  H   -4.22572233940246     -0.94283747935278      2.10200916874418
  H   -5.13015278828542     -0.33673675949528      4.30889552453195
  H   -4.67002737519427      1.90965068457452      5.29264360385737
  H   -3.25424874411544      3.53534828718742      4.03334790149010
  H   -2.35235236282811      2.94352712445114      1.82406820686976
  H   -2.39087861934755      2.91686827893686     -0.43332414982623
  H   -4.05060414035590      2.29995925704272     -0.62526338107801
  H   -2.79776571385511      1.95420649463642     -1.85714102640693
  H   4.72295320322374      1.62499826395614      0.99091888918280
  H   5.90704594844778      3.51371302580318     -0.03410816136803
  H   5.48800128319848      4.12758885090486     -2.41429421359005
  H   3.83913439819351      2.81602390833118     -3.74959886843486
  H   2.64507147776467      0.91612395934739     -2.73441940352591
  H   1.99760243583051     -1.42513646702561     -2.69823320073657
  H   2.84041837690086     -3.35887017258887     -3.97075281348601
  H   4.61686834287572     -4.82227063345722     -3.00763883927612
  H   5.52087941756863     -4.32403288535352     -0.73793673348844
  H   4.69099532206318     -2.40759467045010      0.53629406196333
  H   3.03903082522734     -1.43728477632564      2.02166520815548
  H   3.11752339295259      0.32242379445419      2.24427165963328
  H   4.49083129604407     -0.54047588062144      1.52498779635916
107
[1-N(pyrr)]+
  C   -0.00850653041547     -3.19843894446389      0.35488176363785
  C   0.08523875094326     -4.52375290850244     -0.03435104656399
  C   0.21482262226743     -4.82972345022730     -1.39981672839060
  C   0.23501785653901     -3.77872831394356     -2.30541881662855
  C   0.13350165756695     -2.45155041316866     -1.85899054588266
  C   0.13054784386695     -1.28357951944399     -2.72825450221025
  C   0.21207087659402     -1.31076375516416     -4.12100564665907
  C   0.20455439086539     -0.12262287729524     -4.87007674977392
  C   0.11246969677869      1.07672261293383     -4.14367656035432
  C   0.02983554817264      1.06221637724295     -2.75086069659993
  C   -0.07001135351827      2.23652937458831     -1.89593700031082
  C   -0.08877347380734      3.56331094220132     -2.35699295715542
  C   -0.18124568612093      4.61770103295673     -1.45910733388116
  C   -0.25874638648351      4.31196252823443     -0.09023443155632
  C   -0.23828252265704      2.98749175263222      0.31263688333006
  C   0.28961214298752     -0.13296070681889     -6.35083840074549
  C   -0.33624326660545     -1.14886257128026     -7.10071476759497
  C   -0.25360432507820     -1.16333063356988     -8.49503295194407
  C   0.46168756051783     -0.16609579147543     -9.16776785150364
  C   1.08691624710628      0.85109788608290     -8.43804788949497
  C   0.99907731081655      0.86885930786671     -7.04403691120878
  C   3.37956502253888     -0.68644711346242     -1.32840680082331
  C   4.08259929563430     -1.90372931250903     -1.29524144374636
  C   4.70199299479286     -2.40513893326448     -2.44505631607141
  C   4.63107364949007     -1.69995939022549     -3.64947239624511
  C   3.94121487814478     -0.48365319263557     -3.69413481882647
  C   3.32608957336433      0.01987301796766     -2.54503932400610
  C   3.47040003174312     -0.82599950896497      1.52789181619517
  C   3.00949041918936     -2.05468021302213      2.03501688377642
  C   3.66620304170329     -2.69153486975455      3.09218346072277
  C   4.80005242135162     -2.10625902361657      3.66569573726952
  C   5.27807646554795     -0.89248167326604      3.16324502927695
  C   4.62193740710512     -0.25851930254107      2.10206890597393
  C   3.14493646241371      1.71992533763446      0.18855038129120
  C   -3.22006843140589     -0.94314126843020     -1.81702889805378
  C   -3.57245594980060     -2.30227044188638     -1.90038275029784
  C   -3.93931613885528     -2.87539002090594     -3.12176729102060
  C   -3.96318055993062     -2.10347641002670     -4.28681056911204
  C   -3.61810981747364     -0.74994581593732     -4.21906734888673
  C   -3.24984739960312     -0.17684819001169     -2.99761277120040
  C   -3.81254757777851     -1.03778242529587      0.98671428560358
  C   -3.40746538284801     -2.27510909609385      1.52241336269642
  C   -4.18913475104572     -2.94451579071649      2.46794828220192
  C   -5.39086824591049     -2.37978728299839      2.90826100706082
  C   -5.80778155964157     -1.15347770171554      2.38350221141649
  C   -5.02874236340455     -0.48898119132078      1.42876441708808
  C   -3.45138418727916      1.49661640510984     -0.35279160491539
  N   0.02207001758766     -2.15960936834842     -0.52242330722340
  N   0.03643834191278     -0.10505496140078     -2.04081234210725
  N   -0.14159021053403      1.94462928048337     -0.55538255061494
  P   2.52140531147564     -0.01491083153001      0.16621972183675
  P   -2.69813550304367     -0.17980752821083     -0.21190061525193
  C   -1.52689113578368      0.41267131012910      2.85427698927321
  C   -1.16724592166072      0.76956577355398      4.31079081772494
  C   0.30422779540264      0.35154337526957      4.42114045143717
  C   0.82074219178572      0.65972331466870      3.01545870439358
  N   -0.25462611460584      0.25631953057625      2.07677147133847
  Mo  -0.09907959966114     -0.10374247374058      0.10370032364055
  H   -2.08832242876967     -0.52252657039003      2.81616774042772
  H   -1.82155777833967      0.26506100962265      5.03046170971828
  H   -1.26778172253925      1.84955915100463      4.48408078060174
  H   0.39606781161697     -0.72492449057074      4.62478068973983
  H   0.85548922458930      0.88714142879049      5.20247035148255
  H   1.00575884146307      1.74821479144678      2.93244123416106
  H   1.75663277697773      0.15251206520005      2.79128861040202
  H   -2.16422115567632      1.18572655878573      2.40272039158905
  H   -0.10732497515579     -2.92549399404266      1.40323663631336
  H   0.05799278359237     -5.30591343600919      0.72139653908375
  H   0.29824557509088     -5.85958437469785     -1.74113224628149
  H   0.33188892541522     -3.97867837174478     -3.36921198051791
  H   0.31058221193423     -2.26379142020130     -4.63165546188554
  H   0.07950258476384      2.02433085399024     -4.67420510885446
  H   -0.02640142402747      3.76005400975643     -3.42441953694591
  H   -0.19508307366013      5.64783595860103     -1.80950377161293
  H   -0.33731858624932      5.09454556456547      0.66144052669676
  H   -0.29993050086748      2.71996344727287      1.36269257660371
  H   -0.91652616507941     -1.91551448568484     -6.58897046906096
  H   -0.75270777835692     -1.95041112223737     -9.05902767834128
  H   0.53282931935180     -0.18180234622345    -10.25481688763195
  H   1.65051850904540      1.62660721618551     -8.95569285064400
  H   1.51229062738447      1.65170493525181     -6.48711278205330
  H   4.17099893158515     -2.46129325895948     -0.36618961245779
  H   5.24795243392784     -3.34606852539718     -2.39258786953180
  H   5.11569032065352     -2.09121586553238     -4.54289849007077
  H   3.88002065674583      0.07892459835852     -4.62478406987205
  H   2.80514118356659      0.97275764356710     -2.60794691862302
  H   2.12642806319403     -2.51726752763744      1.60200226795069
  H   3.28554843025737     -3.63725312952659      3.47579185184706
  H   5.30950111005764     -2.59482035876367      4.49500418133255
  H   6.16153851221427     -0.43111444004372      3.60211475782498
  H   5.02014736883675      0.68280788409099      1.73209538578887
  H   2.64652405849226      2.28521127756839     -0.60452076857869
  H   2.88440542331646      2.18845737779734      1.14417155338649
  H   4.22711390043285      1.78356005573488      0.03002601463040
  H   -3.59280348452104     -2.92074832672582     -1.00671034028112
  H   -4.22822546693008     -3.92499878252257     -3.15604570594420
  H   -4.26658731877006     -2.54912746818085     -5.23338550318130
  H   -3.64136881784233     -0.13327618878859     -5.11660193721693
  H   -2.99112077985659      0.87927036612783     -2.97820670707503
  H   -2.46531550222821     -2.71823879510366      1.20705593232075
  H   -3.85187047428287     -3.89829454020728      2.87163229978909
  H   -5.99855171346800     -2.89252511759088      3.65271771476267
  H   -6.74104306010751     -0.70562577424529      2.72228122387601
  H   -5.38585307864270      0.46140837114374      1.04089429534957
  H   -3.41759833440766      1.99734087739046      0.62044760589718
  H   -2.86146054368933      2.09687192900398     -1.05121243703508
  H   -4.48575885229193      1.46096539682417     -0.71073370820244
98
[1-NH3]+
  C   0.05659586484834      2.53098218432585      1.17906039622712
  C   0.11405071508447      3.90124870710745      1.35701179532186
  C   0.33032572013844      4.72526231863457      0.23595896343764
  C   0.49582641964340      4.11730711119839     -1.00145515021224
  C   0.44306864556783      2.71752543221025     -1.12636306018803
  C   0.62028470258461      1.99580846550953     -2.38089592994359
  C   0.93404505794213      2.56762874311619     -3.61456458434985
  C   1.06889622528900      1.77738394058308     -4.77052988820373
  C   0.87644242929448      0.39186167589487     -4.61812033506783
  C   0.58881116236110     -0.16521227480655     -3.37303885522961
  C   0.43415867747602     -1.58678884706748     -3.09054462268850
  C   0.58253288668275     -2.60509089403173     -4.04784846218981
  C   0.43492299797113     -3.93912758978624     -3.69117954214883
  C   0.13504763460299     -4.23985890119105     -2.34889470445054
  C   0.00700329800607     -3.20192362219659     -1.44497863037135
  C   1.42504306955535      2.36220446090900     -6.08606667114656
  C   2.32542260018432      3.44191909638887     -6.18302833275007
  C   2.68862582509256      3.96376054985458     -7.42679742137039
  C   2.15663609262248      3.42082871569721     -8.60117072083842
  C   1.25169775944523      2.35623259905160     -8.52099173071898
  C   0.89038327488913      1.83328832742837     -7.27743753420070
  C   3.67817757876240      0.70171607191913     -0.55275731128800
  C   3.49310685239955      2.02443688574142     -0.10428606895592
  C   4.27838489223763      3.06889949840844     -0.59805903183635
  C   5.26200767936103      2.81564073084705     -1.56077160980546
  C   5.46021806819657      1.50810695608615     -2.01367724416518
  C   4.67845580693433      0.46066870643782     -1.51396408943609
  C   3.06052393694192     -0.92932281338881      1.79603677257244
  C   2.61780543277677     -2.11651896497761      2.41753160282605
  C   2.96868268523793     -2.41546441229013      3.73771204198229
  C   3.77567731460399     -1.53317918470851      4.46432754314948
  C   4.21870891735248     -0.35228273745024      3.86141779070593
  C   3.86229682165931     -0.04913947683640      2.54200153049982
  C   3.22813243494418     -2.13854886579469     -0.74539209492574
  C   -3.37009352448069     -0.44217967575670     -2.20104625843189
  C   -4.69585252830627     -1.44557622689003     -4.48670487252021
  C   -3.47748263440458     -0.59431073498760      0.68165113998766
  C   -3.89921057954961     -1.93546158841414      0.61142623211015
  C   -4.58219456598642     -2.52977006334535      1.67747336125577
  C   -4.84935321049793     -1.80026245839575      2.84149788730651
  C   -4.42973273371134     -0.46917822487378      2.92893285933587
  C   -3.74876615749447      0.12812384955577      1.86023272606411
  C   -2.98424541026540      1.92222051060253     -0.62007161541677
  N   0.20369203919081      1.91854518644153     -0.02672063731826
  N   0.45503171934810      0.63287986639186     -2.25784456532503
  N   0.14565852802236     -1.89028035402737     -1.77612943752623
  N   -0.46773195854555     -1.11867466833240      1.70617469015779
  P   2.54518939946458     -0.61871223508840      0.04599457564571
  P   -2.48741791286406      0.15030889377732     -0.69176065077937
  Mo  0.05147849215928     -0.20058605248691     -0.42774526159727
  C   -4.37614014160285      0.30810482006537     -2.83983521526132
  C   -5.03201180072165     -0.19067679547865     -3.96987978949304
  C   -3.69452678771915     -2.19866825584488     -3.86671537959699
  C   -3.03886312213826     -1.69962344108925     -2.73737880042371
  H   -0.10779826633425      1.87082540849337      2.02862363894727
  H   -0.01385610247413      4.32237577139801      2.35241989041389
  H   0.36888512019179      5.80816516527624      0.33681823564823
  H   0.66920952998679      4.72514126355765     -1.88609184399772
  H   1.06421062724621      3.64422940120215     -3.68801994008574
  H   1.00085564047482     -0.25839276717013     -5.47948863210098
  H   0.82311645881611     -2.34064436286725     -5.07461317645138
  H   0.55335335689112     -4.72875300053621     -4.42980309568801
  H   0.00337589776081     -5.26597558493411     -2.01028376366619
  H   -0.22854760321170     -3.40422203956971     -0.40129975006539
  H   2.77573490637554      3.85365051031403     -5.28073183178683
  H   3.39619802078607      4.79048879646839     -7.48103000396604
  H   2.44735992093702      3.82716214154325     -9.56905721743679
  H   0.81884533360218      1.93409976596790     -9.42711422335319
  H   0.16685760706200      1.02012939818144     -7.22751017324120
  H   2.72823591664514      2.24865291699148      0.63524092049446
  H   4.10866610098525      4.08088932448111     -0.23186983282327
  H   5.86957454791274      3.62909826937794     -1.95445452304217
  H   6.22489914116502      1.29591097509577     -2.76006612437322
  H   4.86077821887952     -0.54200877235065     -1.89069023112179
  H   2.02729865611377     -2.84236873075157      1.85614813159962
  H   2.62280168091308     -3.34337979792705      4.19182493209281
  H   4.06818367318626     -1.77281653610675      5.48534767329337
  H   4.85462044864570      0.33773386530646      4.41511394424167
  H   4.23666171185805      0.86613959095012      2.08970145506353
  H   2.67235072590570     -3.00491663821898     -0.37674280298374
  H   3.09445180577870     -2.09529644404608     -1.83112036793183
  H   4.28804247126663     -2.27247507232368     -0.50278896150070
  H   -5.20880699473345     -1.83159146688516     -5.36644012396780
  H   -3.72289060863562     -2.51574300947560     -0.29278834413944
  H   -4.92404848657999     -3.56018783006497      1.58954981039182
  H   -5.39097511835485     -2.26128921592287      3.66618939737132
  H   -4.64889989519855      0.11518889898970      3.82197427985909
  H   -3.45188598345650      1.17276661137690      1.94768460131121
  H   -2.60526515390395      2.42832958468501     -1.51426718151629
  H   -4.06975073363208      2.05118800371342     -0.55961833828099
  H   -2.52463309543880      2.40147657887189      0.24835055548213
  H   0.34423584329588     -1.38829344842278      2.25853639389973
  H   -1.06982859152132     -1.93613121164458      1.63565813622553
  H   -1.00482289272743     -0.46539223955983      2.27177545091225
  H   -4.66761735689511      1.28531215610465     -2.46489378024343
  H   -5.80797273625673      0.40650501457620     -4.44731927436207
  H   -3.41096441368624     -3.17153220244179     -4.26597744972586
  H   -2.25969592022798     -2.29492398635026     -2.27156225781024
97
[1-NH2]+
  C   -0.20980543501135     -3.03389585197333     -0.24531177939091
  C   -0.29008046414812     -4.36253745944326     -0.62360424506403
  C   -0.30514284570541     -4.68950013865091     -1.99048251672214
  C   -0.24050029165994     -3.65384213766297     -2.91027584057576
  C   -0.15588664514105     -2.32103930639700     -2.47384024191329
  C   -0.09522894634575     -1.16108243623398     -3.35046886786209
  C   -0.07916381342076     -1.19563671334025     -4.74474794896825
  C   0.01703717821095     -0.01056153568516     -5.49535927646183
  C   0.07801379701941     -0.03702983735569     -6.97694494442538
  C   -0.64393653784351     -0.99836124699838     -7.71224802708676
  C   -0.56866789468522     -1.03979611516345     -9.10613916797984
  C   0.23321537664350     -0.12234290402451     -9.79431258547434
  C   3.20186170755886     -0.55184869997809      1.30935755189408
  C   2.76291225881317     -1.76608102725150      1.87550376646639
  C   3.24481823967375     -2.20097492199569      3.11251389334169
  C   4.17104090714087     -1.42295671122768      3.81644501166003
  C   4.60671738033834     -0.21099029908916      3.27363936308875
  C   4.12457350641651      0.22392786420528      2.03319318564537
  C   3.48306027298259     -1.15995680306868     -1.49632420861115
  C   4.35782849608997     -2.17628228886273     -1.07181086006802
  C   5.05961279700970     -2.94781596283367     -2.00463168309410
  C   4.90657021039600     -2.71101344316273     -3.37368883484073
  C   4.03986107282053     -1.70116374980337     -3.80768189563922
  C   3.32881400794937     -0.93907377779155     -2.87855865819466
  C   3.34906921372589      1.55582234355802     -0.67373169959409
  N   -0.13684522428909     -2.01026755931264     -1.13898781576289
  N   -0.03420311916045      0.01884046152309     -2.66119419682072
  N   0.01365456110223      0.00841340338087      1.47515882618387
  Mo  -0.01228598153713      0.03715551520327     -0.50644331872118
  P   2.54474263450906     -0.06820603799257     -0.33985967529957
  C   0.17095387089078      3.11103431764120     -0.29778479109369
  C   0.24045775816096      4.43354764485440     -0.69850793632461
  C   0.24120434683401      4.73757656219165     -2.07091100085081
  C   0.17189215642411      3.68642284019939     -2.97284994386710
  C   0.09710571099722      2.36066650510435     -2.51425619360582
  C   0.03688557871268      1.18604774656906     -3.37185268533899
  C   0.07097818615470      1.19143809806800     -4.76751002657174
  C   0.87379666970597      0.88548874063249     -7.68547256867218
  C   0.95235970958095      0.84178456277979     -9.07935818540127
  N   0.09636079958475      2.07205881147235     -1.17314987217433
  C   -3.20759525470755      0.53694110206997      1.35299661319628
  C   -2.71030751312041      1.68495038609049      2.00191846864830
  C   -3.19663969238190      2.07536033077711      3.25265129097368
  C   -4.18445577920103      1.31516529232714      3.88782313341451
  C   -4.67435241022790      0.16299084744389      3.26565522163417
  C   -4.19022922544831     -0.22452343557462      2.01112453370473
  C   -3.52020034180641      1.22509550675748     -1.43046486639819
  C   -4.15497026741970      2.39207894618068     -0.97117677540113
  C   -4.92385076491772      3.17647846742442     -1.83743773525009
  C   -5.07563373708947      2.80569943474020     -3.17610606634110
  C   -4.43678586730509      1.65457466005632     -3.64936145653573
  C   -3.65625227597285      0.87764972271723     -2.78860322525411
  C   -3.33756659094469     -1.51311316490643     -0.67598507638577
  P   -2.54987711967457      0.11418999292712     -0.31593766231311
  H   -0.21208151965631     -2.74123943025407      0.80116132734614
  H   -0.34673404702681     -5.13223821358644      0.14313546559110
  H   -0.37131398846473     -5.72390725229271     -2.32171221317620
  H   -0.25574057752978     -3.86915740022234     -3.97557473807409
  H   -0.09995166437598     -2.15350415381937     -5.25638310649653
  H   -1.28983818011103     -1.70360859734016     -7.19075772191841
  H   -1.14028533091808     -1.78519013616609     -9.65756060038785
  H   0.29988580939507     -0.16067833233428    -10.88111500607980
  H   2.05333252359621     -2.38906922316480      1.33340149273169
  H   2.89442463156161     -3.14497150642211      3.52775174389939
  H   4.55470350937138     -1.76363685775685      4.77685395021149
  H   5.32645040129677      0.40167808544531      3.81521367289908
  H   4.48949725855654      1.16752237152507      1.63524794244245
  H   4.50866949817369     -2.36883986926289     -0.01208515620751
  H   5.73378351723811     -3.72913185714888     -1.65426520085698
  H   5.45954292574825     -3.30722523123696     -4.09768339110474
  H   3.91493821610735     -1.50317967710810     -4.87206782264168
  H   2.65677513492491     -0.16123229331072     -3.23899876782641
  H   2.99283283334335      2.30615352173049      0.04025019702115
  H   4.44166549489113      1.49024726590425     -0.62943572225243
  H   3.06111173341153      1.88217644123610     -1.67813834564070
  H   -0.79837731534836      0.05804752581401      2.08160035645711
  H   0.18547120374259      2.83779343685041      0.75439399796476
  H   0.30022532147068      5.21627227372100      0.05467532402034
  H   0.29891190221357      5.76659260781214     -2.41978463753804
  H   0.17363801997630      3.88371786107100     -4.04187442052526
  H   0.12001400296280      2.13815234263420     -5.29789796861741
  H   1.46470601025546      1.62075939315628     -7.14095474542728
  H   1.58419840465516      1.55401030245553     -9.60860391853599
  H   0.83897414323139     -0.08459267389699      2.05829130468067
  H   -1.94320631555402      2.28700125542688      1.51859117848711
  H   -2.80111638712802      2.97013980350357      3.73141923996419
  H   -4.57147377353196      1.62167203534060      4.85833565784728
  H   -5.44000054457899     -0.43778362172965      3.75495817577702
  H   -4.60103452305816     -1.11936144205311      1.55040417564969
  H   -4.08006815251888      2.68561798470018      0.07295052231831
  H   -5.41881023689151      4.06858015456747     -1.45529440806695
  H   -5.68846944772897      3.40716409068528     -3.84598046592459
  H   -4.55866376150836      1.34948092082975     -4.68811558442357
  H   -3.17354823860732     -0.01611417017339     -3.18153328064057
  H   -3.01089813477138     -2.25233769364436      0.06290629401858
  H   -4.43086343449649     -1.44919835299774     -0.67807548127833
  H   -3.00622128860020     -1.85808822960278     -1.66018581918727
71
[2-NH3]+
  C   -0.22918342679388      3.10853403857614      0.18258413829450
  C   -0.45894705610937      4.41041838665122     -0.22695155508233
  C   -0.36355999882656      4.71584828489019     -1.59558211025845
  C   -0.06241472196821      3.68754036829865     -2.47933703842099
  C   0.14290039264066      2.37973980025436     -2.01068636031693
  C   0.37743038976271      1.22853698580476     -2.87622120028097
  C   0.47132576375230      1.26037981972311     -4.26584238505896
  C   0.59155810808307      0.07475982157049     -5.01678156470737
  C   0.57944654196745     -1.13508580577018     -4.29699465113000
  C   0.49757408528251     -1.14596353321971     -2.90508329012986
  C   0.42176939551744     -2.33649110757955     -2.06454261062332
  C   0.39575527255888     -3.65030665433268     -2.56032175515349
  C   0.26221866508059     -4.73090837891684     -1.69749823894842
  C   0.14519067560080     -4.47141803959728     -0.32066667332369
  C   0.18678866623542     -3.15916097562862      0.11769317034713
  C   0.69641177184236      0.10237476254433     -6.49530667500892
  C   1.41026035115580      1.12663455212331     -7.14912351572303
  C   1.50556668509857      1.15874602957997     -8.54202593457745
  C   0.88653461208294      0.16928968290432     -9.31327391537974
  C   0.17410483898929     -0.85437094439876     -8.67922997415364
  C   0.08136128721494     -0.88869522989448     -7.28620531480539
  C   3.61762190895165      1.63645865511153     -0.36282198067672
  C   3.22536752356198      2.82337044100914      0.28684711988905
  C   3.82532577576363      4.04523896906153     -0.02320247089625
  C   4.82042063474863      4.10844808255473     -1.00586796583063
  C   5.21124040152549      2.94210473275588     -1.66789829275604
  C   4.61829028885734      1.71521492052489     -1.34813859744785
  C   3.33045742566011     -0.34948048634611      1.76450740575892
  C   2.96646034782574     -1.60802162143421      2.28948930539064
  C   3.34325056436916     -1.98421962972088      3.58239252768346
  C   4.08585834776928     -1.10529176921152      4.38017120511900
  C   4.45713523342036      0.14120691169046      3.86948924472083
  C   4.08643050238514      0.51711012929447      2.57214190761970
  C   3.65884922396299     -1.19039802625690     -0.94380173019393
  N   0.07717668771129      2.09186494270721     -0.66314602484957
  N   0.44604729789899      0.03316152661477     -2.19370084864808
  N   0.33562853479812     -2.08890253441161     -0.70778355325864
  N   -0.09356092355231     -0.06282327423882      2.17190597167602
  P   2.75795524228253      0.06600905127698      0.05477494597320
  Mo  0.36595733110130      0.00491389226272     -0.14661990339775
  H   -0.28247745112660      2.85075446645453      1.23921784903780
  H   -0.70419325909170      5.17216111235510      0.51002649625008
  H   -0.52942991589230      5.72842621591141     -1.95714574091787
  H   0.00201524213785      3.89041291081307     -3.54513044021919
  H   0.41192743551023      2.21323857379753     -4.78414758852525
  H   0.65351229838996     -2.07555587695641     -4.83583187933723
  H   0.47204308446395     -3.81879637400401     -3.63143495507216
  H   0.23948138230727     -5.74889954380070     -2.08053817697948
  H   0.02411694468809     -5.27680352267739      0.40078469496627
  H   0.10195845185788     -2.93254766596632      1.17924532964179
  H   1.92124135740015      1.88858253735350     -6.56163631203956
  H   2.07046147893005      1.95449790746288     -9.02608131308866
  H   0.95804997820305      0.19601372467955    -10.39971244412704
  H   -0.32040717481058     -1.62297994945712     -9.27184731426053
  H   -0.50439361862659     -1.67472261806374     -6.81096333657628
  H   2.44475263045983      2.79371935817790      1.04490798579349
  H   3.51307172315611      4.94914084801298      0.49821396207915
  H   5.28710185030121      5.06104928055609     -1.25260352262322
  H   5.98477696780630      2.98147111349821     -2.43395970087007
  H   4.94952710267218      0.82573626197462     -1.87776032343084
  H   2.40890920491029     -2.31535718584174      1.67507184184127
  H   3.06951111480590     -2.96796795203653      3.96239772719061
  H   4.38038663034242     -1.39612251342877      5.38733019776680
  H   5.04701368699502      0.82595158166642      4.47783865428057
  H   4.40334974197616      1.48459300907833      2.19033774157079
  H   3.29393074353719     -2.18357851101421     -0.66464818369168
  H   3.45628395939737     -1.04180641458024     -2.01030086130437
  H   4.73859874830272     -1.14923198767023     -0.76266718096548
  H   0.66683413428547     -0.55258684962599      2.64393156835852
  H   -0.95429225817848     -0.54407030001651      2.42584301762908
  H   -0.14662686331957      0.85170158652076      2.61393139618867
70
[2-NH2]+
  C   -0.16301272274696     -3.03980768704129      0.31071258980852
  C   -0.34658140084576     -4.36679421583056     -0.04073460151321
  C   -0.41080180548228     -4.71297815824823     -1.39898110308621
  C   -0.30499613809600     -3.69802827241831     -2.34238611126336
  C   -0.13123852531670     -2.36778946411399     -1.93325005585394
  C   -0.06056280991356     -1.21991034277918     -2.83182841373430
  C   -0.14520995566266     -1.27258037983182     -4.22392665821061
  C   -0.09352506432714     -0.09702380306024     -4.99208354936282
  C   -0.14755850621618     -0.12857568156933     -6.47343360416934
  C   -0.94037157308609     -1.07541523453241     -7.15098285944420
  C   -0.98489728940173     -1.10366425355441     -8.54648701273235
  C   -0.23432834967016     -0.18964249563401     -9.29372343301849
  C   3.41769496964738     -1.37799483709059      0.92598434250288
  C   2.79256293497840     -1.98062798418945      2.03170749185367
  C   3.45302034605032     -2.95758706758825      2.78367475016859
  C   4.74842652666071     -3.35152229414760      2.43578997239075
  C   5.38141194127577     -2.75897122692732      1.33772598018538
  C   4.72461119609003     -1.77754614264544      0.58960222382563
  C   3.37093178341845      0.02969200886435     -1.60654234431664
  C   3.35782275457306     -1.13518701532643     -2.39909782338948
  C   3.89709844281358     -1.12767035192560     -3.68677618781615
  C   4.45211475439721      0.04651520793250     -4.21076202784789
  C   4.46704330618980      1.20920871779661     -3.43602469253843
  C   3.92998159363954      1.20270369796395     -2.14284557925839
  C   3.27619718176779      1.45153297246582      0.91496532038780
  N   -0.04315732128372     -2.04151353804037     -0.60440041039686
  N   0.07859848426433     -0.03661187501484     -2.16900254978394
  N   -0.10315592978108      0.15149381596634      1.93683655035813
  Mo  0.17796938231741      0.00995724187774     -0.01311650681671
  P   2.56193471713167     -0.00509326250774      0.03910021999943
  C   0.13833628183013      3.09358634243438      0.15981830033956
  C   0.10777666438941      4.41395798851847     -0.25830979040682
  C   0.09107838227176      4.69739977506310     -1.63265250344921
  C   0.09487988861606      3.63171578483047     -2.52444861858819
  C   0.11843284460932      2.31240169348334     -2.04901233437585
  C   0.07857273381659      1.12032690969182     -2.89081258109974
  C   0.00610007231850      1.11361522004320     -4.28331695279322
  C   0.60027803210061      0.78746499019854     -7.23917288539741
  C   0.55882720086863      0.75570691114754     -8.63462870682477
  N   0.15115508026304      2.04383987821910     -0.70575733414195
  H   -0.10386116709943     -2.73840635763740      1.35211351800785
  H   -0.43428643750478     -5.11768360935114      0.74147526572552
  H   -0.54630679230760     -5.74723123179129     -1.70819921472422
  H   -0.36305519523888     -3.92953121863013     -3.40275332992688
  H   -0.22343502135505     -2.23530328670064     -4.72089788189269
  H   -1.55421301318773     -1.77432412452575     -6.58403720405528
  H   -1.61387553871877     -1.83555345214753     -9.05150994116663
  H   -0.26791526707364     -0.21312250300901    -10.38208214422673
  H   1.78453886511826     -1.68167776657773      2.31259404765189
  H   2.95502379403514     -3.41010870928659      3.64047626101923
  H   5.26377378893303     -4.11416349191121      3.01818810529122
  H   6.39201372313067     -3.05865869338635      1.06321645824838
  H   5.23573222649467     -1.32475133940807     -0.25785356585101
  H   2.94045244121582     -2.05923643824852     -2.00088405153966
  H   3.88861993933306     -2.04000196275497     -4.28194410032599
  H   4.87700503741410      0.05054512241912     -5.21340318378321
  H   4.90678505668243      2.12402295332074     -3.83147960909401
  H   3.96295991668716      2.11952046996745     -1.55802385946862
  H   2.96514039484554      1.40428238630656      1.96464411885220
  H   4.37149473268083      1.43486883043655      0.87669376954088
  H   2.90657516051640      2.38996765235563      0.48845733026846
  H   -1.04545500299935      0.21758269838201      2.32315099942543
  H   0.15335606011073      2.83496236093838      1.21469744156651
  H   0.09512859350804      5.20811267706761      0.48530535633107
  H   0.06982853474666      5.72375156715356     -1.99311499736153
  H   0.07281203283412      3.81515391134739     -3.59543086048704
  H   -0.00339745338246      2.05439302234722     -4.82608447155642
  H   1.24586842178417      1.50933289909066     -6.74027947208117
  H   1.15317121385707      1.46522718368491     -9.20886759584390
  H   0.54240085047028      0.21953687806871      2.71697230126656
71
[2-(NH2)(H)]+
  C   -0.22140629419268      2.47990871967210      0.92306531190050
  C   -0.36718181770173      3.85307271702989      0.86196697192412
  C   -0.57257246881621      4.46675730419314     -0.38673445427313
  C   -0.62442010299396      3.66659061040565     -1.51749438219850
  C   -0.47583906697584      2.27325156072216     -1.40528405475591
  C   -0.53245606257628      1.33730982242497     -2.50993556381766
  C   -0.76742395221049      1.66843576242245     -3.84798604578571
  C   -0.83551209830260      0.67754044949929     -4.83838876464759
  C   -0.66258202498207     -0.65447585224721     -4.40369465716466
  C   -0.43028088452419     -0.94538099635832     -3.06433528783487
  C   -0.26984864450638     -2.28628572471029     -2.50900839393116
  C   -0.31209109667120     -3.47862115838959     -3.24823755965647
  C   -0.19149619741121     -4.70157851755223     -2.59856158461886
  C   -0.03400732027572     -4.71801058738381     -1.20488212094674
  C   0.00944822754202     -3.50970867932468     -0.52587906400330
  C   -1.08932226378797      1.00704130704365     -6.26106043188918
  C   -0.57021530361340      2.18462069696581     -6.83470380994032
  C   -0.81290943984692      2.49580683629688     -8.17409778909065
  C   -1.58156521964795      1.63790944214435     -8.96806504151734
  C   -2.10510495586322      0.46581441934366     -8.41226359662433
  C   -1.86063200612675      0.15275876542217     -7.07358598295321
  C   3.74774434742743      0.29599117082518     -1.00070448485203
  C   3.26223223639270      0.62562849057435     -2.27699141601414
  C   4.11198133363443      1.18522447234525     -3.23802326311717
  C   5.45332816223067      1.42764788016775     -2.92991953627521
  C   5.94586519185405      1.10709795753609     -1.65853719165428
  C   5.10104944444047      0.54403606675923     -0.69964263971834
  C   3.12039259680718      0.16988762316897      1.82339154839299
  C   3.30921564504954     -0.64446489060987      2.95581175966541
  C   3.58088412035345     -0.07521712667406      4.20668970506896
  C   3.67031158962067      1.31230259627028      4.34412003706560
  C   3.48670523215670      2.13213613596642      3.22373273991166
  C   3.20833137258704      1.56829872855210      1.97666907813766
  C   3.29479535071814     -2.23869779072989      0.22430811958387
  N   -0.26754130459458      1.68507613099640     -0.18208755116509
  N   -0.34911604221626      0.03986821080725     -2.11491716854169
  N   -0.09196631742040     -2.31854104217210     -1.15691111582732
  N   -0.12054794091046     -0.75679556698788      1.89247475609303
  P   2.62664322175804     -0.52180815914889      0.19965509563822
  Mo  -0.09316315264317     -0.44121553384416     -0.05048729877471
  H   -0.06615408899758      1.96784744760860      1.86695958466110
  H   -0.32596421064318      4.43455173075135      1.78017052017590
  H   -0.69199828448488      5.54555496737251     -0.46537219406301
  H   -0.78557050935543      4.11114208297847     -2.49581347095404
  H   -0.93268406624698      2.70744733553960     -4.11953030443566
  H   -0.69597116071691     -1.46106346507698     -5.13107843194937
  H   -0.44637941246380     -3.44279933031102     -4.32590868189989
  H   -0.22685024203091     -5.63072770454489     -3.16427894470171
  H   0.04906347569081     -5.65094383639410     -0.65241071122544
  H   0.11790283599108     -3.46830818696409      0.55496205970065
  H   0.05352909861655      2.84921480638252     -6.23772066427271
  H   -0.39504531534262      3.40628327214322     -8.60149540626220
  H   -1.77172302597599      1.88145809472118    -10.01225189784340
  H   -2.71409028494200     -0.20214356725929     -9.02006234950957
  H   -2.30394861047813     -0.74663093453391     -6.64778761081544
  H   2.21767925879337      0.44245584017842     -2.51992248572190
  H   3.72375101511194      1.43279968385450     -4.22513324113073
  H   6.11509371656104      1.86570409738547     -3.67593682128696
  H   6.99062315517780      1.29506759501997     -1.41464338202700
  H   5.49637796362557      0.30396100188500      0.28650913678441
  H   3.26236115703666     -1.72893077502107      2.87390447576551
  H   3.73251351615946     -0.72131441814626      5.07039442176812
  H   3.88858900468387      1.75343271088810      5.31551010145608
  H   3.56622599796462      3.21431544682091      3.32088906257846
  H   3.07704020132200      2.22000576494769      1.11340543386219
  H   2.73725527989556     -2.86618096057833      0.92785522170016
  H   3.17836023974661     -2.66319046463768     -0.77916384374366
  H   4.35806765403691     -2.25105497242837      0.48944575223349
  H   0.65833044267016     -0.72000105371620      2.54555461648788
  H   -0.98117764077444     -0.89111456308328      2.41204304813660
  H   -1.78292953039207     -0.70205178220456      0.09410212173971
96
[1-NH]+
  C   -0.11749289630063     -3.10277225031574      0.56149814654911
  C   -0.14467848891499     -4.44648621231297      0.23106653591814
  C   -0.18235788661093     -4.81545904878823     -1.12643212226236
  C   -0.20059458314738     -3.80990350050263     -2.07926094810445
  C   -0.17265091351266     -2.45779939675632     -1.69086780984038
  C   -0.21993252292767     -1.33506009124951     -2.61601824519216
  C   -0.25066840635725     -1.42969221855811     -4.00275491291620
  C   -0.24640947988549     -0.27053192696698     -4.80865454494073
  C   -0.20002856370281     -0.36636232541911     -6.28568331095215
  C   -0.84891750830164     -1.41792437855984     -6.96648734875499
  C   -0.76909890083982     -1.53172031344701     -8.35572873922505
  C   -0.03182535538081     -0.60120730643431     -9.09680634603009
  C   3.45393794850750     -0.51191456834551      1.47104012501014
  C   3.04125639353959     -1.73337445202337      2.03583158095053
  C   3.67440473488919     -2.25071315229926      3.16830014775650
  C   4.73057328578924     -1.55023792369211      3.76233743112909
  C   5.14708397215220     -0.33393795811433      3.21426361623774
  C   4.51545057099900      0.18292575845517      2.07674759888321
  C   3.43748324026149     -0.80442630737493     -1.40881126922695
  C   4.35928745133210     -1.84430992737749     -1.19425492926310
  C   4.98050407110358     -2.47772509456001     -2.27644927073388
  C   4.69151083507681     -2.08353025151031     -3.58611007077825
  C   3.77459081362664     -1.04967974709101     -3.81092178471299
  C   3.15305959781998     -0.41668399302653     -2.73241226277825
  C   3.20702217833055      1.79806770586186     -0.28049364698996
  N   -0.11568250578530     -2.10824064386569     -0.36199489285300
  N   -0.21127457545659     -0.11307055950837     -1.99075049526857
  N   0.16872143140914      0.02596464981931      1.92643817589785
  Mo  -0.04409226750702      0.00655511370160      0.16943598094485
  P   2.59301457528107      0.08110320883848     -0.03394645047375
  C   -0.03835712760343      3.14963842075159      0.20896305327586
  C   -0.05628408864129      4.44741153599938     -0.27079355517397
  C   -0.15708623484392      4.65962098164978     -1.65866404354510
  C   -0.23014888103017      3.55245263275657     -2.48898912032923
  C   -0.20297171758258      2.25284892579951     -1.95044451625850
  C   -0.23530158011526      1.03382010996567     -2.74723938725831
  C   -0.24636871267178      0.97210781348276     -4.13813833619317
  C   0.52450771786386      0.57250467142044     -7.04987712594900
  C   0.61019895682916      0.45435973765939     -8.43894387524161
  N   -0.11228904557703      2.05670714038232     -0.59129736280046
  C   -3.26004273248655      0.38586652379590      2.05633758501913
  C   -2.64254718160962      1.42086034952261      2.78325005632044
  C   -3.13192164201150      1.81098108487630      4.03270550619292
  C   -4.23726636379777      1.15780875448723      4.58727710783671
  C   -4.84761111513056      0.11374527890007      3.88491917294113
  C   -4.36795298800216     -0.26624439411642      2.62718260355400
  C   -3.61660941553291      1.07768062205951     -0.72080474632007
  C   -3.99804057587871      2.36341801436739     -0.29733123819948
  C   -4.76532956843560      3.18741518000764     -1.12540016356529
  C   -5.15920451155108      2.74344957532577     -2.39162888985341
  C   -4.76834282548693      1.47516862022514     -2.83162583394023
  C   -3.99946201529989      0.64959204170862     -2.00551664476261
  C   -3.34040005395978     -1.68183315063828      0.02114308849120
  P   -2.63306541004627     -0.02431671406284      0.37962695963926
  H   -0.10385483534187     -2.77949325753815      1.59882820803948
  H   -0.14212513780038     -5.19215516252197      1.02291019669064
  H   -0.20495936055993     -5.86186135234450     -1.42485694744106
  H   -0.24102601573733     -4.06283048793192     -3.13539022638813
  H   -0.22423783940690     -2.40595548735894     -4.47746651203232
  H   -1.44163746941881     -2.13929431758201     -6.40575548666511
  H   -1.28439770294310     -2.34648266329281     -8.86307468272984
  H   0.04419276332892     -0.70028261901163    -10.17911440583284
  H   2.22874618546895     -2.29122388501195      1.57655111828219
  H   3.34016211880749     -3.19799166854228      3.58940731771523
  H   5.22711619750682     -1.95256060107147      4.64399359835062
  H   5.96779663566815      0.21738187982760      3.67105054048015
  H   4.86740952381226      1.12744762366775      1.66897024854509
  H   4.60759595355470     -2.16002254352782     -0.18354776158808
  H   5.69658156926272     -3.27744531144218     -2.08945939247793
  H   5.17945067596258     -2.57708599316902     -4.42512670724605
  H   3.53830857086594     -0.73088407939926     -4.82565436128474
  H   2.44655318103788      0.38688412801064     -2.93376794543719
  H   2.88649210691065      2.43361407733199      0.55236415486337
  H   4.29774547200665      1.83341203273214     -0.37714372932902
  H   2.76517768457492      2.19600265291932     -1.19946016836870
  H   0.05044470511474      2.94829237659822      1.27377046980500
  H   0.01236632440781      5.27867979752658      0.42715125451611
  H   -0.17519381983032      5.66552188133793     -2.07370712295355
  H   -0.30977140291357      3.68343428883942     -3.56542177363386
  H   -0.26932252387197      1.89051170138645     -4.71790790124913
  H   1.05684179734891      1.38150110815599     -6.55083406659429
  H   1.18932168484385      1.18044883928709     -9.00834517100816
  H   -1.77364730812681      1.92604097280012      2.36931949174308
  H   -2.64533053150249      2.62015045921588      4.57607953376211
  H   -4.62230806819840      1.46404450337451      5.55870685724764
  H   -5.70445575397810     -0.40448729693605      4.31269670031219
  H   -4.87441062985670     -1.06945644893865      2.09721074786651
  H   -3.72059022540172      2.71951363501344      0.69207366867427
  H   -5.07097644979015      4.17077241779469     -0.77059067990704
  H   -5.76807047336440      3.38145734939246     -3.03094997310455
  H   -5.07306883195094      1.11852481391447     -3.81456035710517
  H   -3.71514110637747     -0.33498503815516     -2.37075479869551
  H   -2.99267532742956     -2.39055335659296      0.77999013961310
  H   -4.43516593893398     -1.67126434633792      0.00016870673260
  H   -2.97501704423478     -2.02696618946412     -0.95077391310719
  H   0.36267151360050     -0.02495107785875      2.91911089908003
