147
Coordinates from ORCA-job bCD
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  293
Coordinates from ORCA-job bCD-dimer
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69
Coordinates from ORCA-job LPA
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  O   -5.30936531808738      7.86961912743515      0.96918328550869
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  O   -4.22976622051580      8.97542794058951     -1.06390028379712
  O   -3.25718136052210      9.38048278852189      1.23148153015201
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  C   -9.37637627485988      3.71756338862269      9.34188810153831
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  H   -4.97787943049380      5.90127565930648      0.55743424550050
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  H   -12.99395583463026      1.93674706307620     11.19454300332866
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  H   -11.43310574203453      0.41498949228299     12.32152785107239
  H   -10.17165999910264      1.62294029188930     12.37987314813952
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  H   -11.31319392440559      1.67847532923653     15.93410401161123
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  H   -12.36169369058059     -0.45610501867463     15.10474029064577
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  C   -10.63014238615784     -0.93961026740065     16.28649571352617
  H   -9.54799640494813     -0.76978108382692     16.25363784646166
  H   -10.98584339491241     -0.43942693265254     17.19263342514497
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  H   -11.98144361164515     -2.60573095294733     16.45539567064023
  H   -10.59335509044968     -2.90837402110380     15.43665047133016
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  H   -9.11492120626098     -2.99400865256439     17.43746603507364
  H   -10.36394864923368     -4.21333489309994     17.45088140372060
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  H   -10.16209815233272     -3.23779514955259     19.70213509438650
  H   -11.72703876900657     -2.79095928265781     19.03233581654538
  H   -10.41833343289011     -1.61602906131367     19.08093067972929
  H   -4.99454584590917      9.22685647756175     -1.58702438748823
  H   -6.27315913765889      7.11622505939447      2.74323892636711

362
Coordinates from ORCA-job LPA_at_bCD
  P   -8.50439169472570      7.29803820060744     11.18440342583609
  O   -8.89456568224954      8.24661688155487     12.48502105861152
  O   -8.71426554629771      8.07288569678402      9.93619672587787
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  H   -21.38846402738495      5.58978695088668     21.19701374352153
  C   -19.94790564308923      4.53470649699319     20.01404889590552
  H   -19.84746885266367      4.17256434174742     18.98055903756795
  O   -18.94061957563260      5.46832997953419     20.32077551910517
  C   -19.75227797429632      3.35535561315611     20.95432209477561
  H   -19.73782911186509      3.73386306467316     21.98632301298898
  O   -18.52690226202296      2.73206850744658     20.63609258178979
  C   -20.89251772623673      2.34597537421818     20.82152155815540
  H   -20.84210957714721      1.87820852176539     19.82819588514047
  O   -22.13676561170534      3.00168812418199     21.00986266055692
  C   -20.85435077789959      1.24131953551331     21.86392234692238
  H   -21.68958276660996      0.55490740480844     21.65981784700265
  H   -19.93994087367740      0.65968224406613     21.75192480265031
  O   -20.88679925340380      1.72471782355098     23.17849552513998
  C   -17.51132567461238      2.69800208083018     21.58959268742664
  H   -17.74816726379648      3.35787708522197     22.43286807001970
  C   -16.20200829415485      3.14081393325428     20.92885814212818
  H   -15.43347691596580      3.15671820540997     21.71300835757503
  O   -16.29740431452822      4.43311225993940     20.38828356030685
  C   -15.77750820566679      2.12228116228488     19.87455285256653
  H   -16.49654364749275      2.16254864480616     19.04224240154507
  O   -14.46315582239813      2.33674584655892     19.42439658367346
  C   -15.78691500435797      0.71280192090614     20.45525221599666
  H   -14.94293843929470      0.62032157228224     21.15254247383617
  O   -15.63765659187068     -0.18195109688097     19.37346243893499
  C   -17.07787615513754      0.39455685909173     21.20676638582261
  H   -17.89106702706544      0.27963983123186     20.47430134064243
  O   -17.37316760564114      1.42442138626496     22.13553814815188
  C   -16.99976959914856     -0.88446785878714     22.02530875157493
  H   -17.98388979497598     -1.05235770343202     22.48652841299066
  H   -16.81000320784598     -1.72937828277658     21.36280614961723
  O   -15.97222551417676     -0.86740943596705     22.97766163891844
  C   -14.61333714966594     -1.12502786346616     19.38088635472869
  H   -13.93504653740733     -0.96103600128780     20.22709104903428
  C   -13.84515770650878     -1.01374206994215     18.06139801086558
  H   -13.01588371010615     -1.73155803368503     18.10168062558263
  O   -13.28786060228911      0.25903089546457     17.88329481625972
  C   -14.75017329903139     -1.41355875335025     16.89791022849582
  H   -15.54697632984724     -0.66243596383340     16.78990412701916
  O   -14.03283025501658     -1.57122640313247     15.69926067573899
  C   -15.37581468686585     -2.77523454787118     17.17587313894479
  H   -14.56691865758613     -3.51905517563726     17.15330256374400
  O   -16.31401157520017     -3.03525645644491     16.15300468495716
  C   -16.04125900050442     -2.84313911770647     18.55026168850720
  H   -16.94477766994714     -2.21510382015263     18.55049632935886
  O   -15.12222553835325     -2.41209012171061     19.54442324464960
  C   -16.44001334264073     -4.25325925155844     18.95786124308942
  H   -16.91941519024681     -4.19821379928242     19.94605989045599
  H   -17.18767230962743     -4.63954194691017     18.26584972304283
  O   -15.36537835655558     -5.15351440959823     18.94932374040921
  C   -16.23885223678038     -4.24369178729468     15.45953883429976
  H   -15.37457382596065     -4.82689379338259     15.79703228826973
  C   -16.11633162347582     -3.96109453662581     13.95592424178476
  H   -15.93232926648061     -4.92628878585482     13.46690359167265
  O   -15.02352341039618     -3.13584544295277     13.66392404940477
  C   -17.42216902095166     -3.40591258219351     13.39131158991700
  H   -17.58852282862496     -2.39096973983869     13.78417862673036
  O   -17.41958666948485     -3.40817364540864     11.98525432253435
  C   -18.57835604331074     -4.30547326220075     13.80275921408345
  H   -18.43023272267432     -5.28431887985418     13.32513840860916
  O   -19.77899377197105     -3.71647366154722     13.35260657698525
  C   -18.60641027678130     -4.51357754925341     15.31353596542613
  H   -18.82233181875699     -3.55652423262688     15.80970068233552
  O   -17.35308039738978     -5.03644415128030     15.72729273228734
  C   -19.64943039429540     -5.51879611531045     15.77161288583105
  H   -19.60169649756168     -5.58041835673841     16.86826977025618
  H   -20.64268644088600     -5.15109712368225     15.51660579549372
  O   -19.50827211576666     -6.77510900312524     15.16702952727855
  C   -20.63845812826679     -4.45988782809555     12.54223306229568
  H   -20.18266510841905     -5.42007591384690     12.27481089106812
  C   -20.94835611699273     -3.65431022188533     11.27502636495486
  H   -21.56647382449973     -4.29233288804399     10.63049489555524
  O   -19.78936824838279     -3.32432669471558     10.55650334934418
  C   -21.76353237626397     -2.41620957668572     11.63487575746598
  H   -21.12597819854235     -1.74057624819551     12.22196289102477
  O   -22.28052814835867     -1.76541790359308     10.49984880210959
  C   -22.96918315156085     -2.79114503519408     12.48436784751646
  H   -23.68238676455432     -3.33846521006749     11.85204185172277
  O   -23.54118309824943     -1.58945058352843     12.95267174392710
  C   -22.58361980949417     -3.67407720225451     13.66902898787856
  H   -22.02018926827552     -3.07125024703292     14.39677441397196
  O   -21.81528080182552     -4.77691308144086     13.21572789214186
  C   -23.78064324843744     -4.27542252700587     14.38824193388205
  H   -23.40759034012395     -4.84910938835459     15.24865687850666
  H   -24.40409235865542     -3.47570842619664     14.78734336580034
  O   -24.59065502023514     -5.05302916569707     13.55032707319522
  H   -17.22776552884994      4.72676542298536     20.34684291261405
  H   -18.91252596234230      6.15681172246007     19.62680487087573
  H   -21.54344483143759      5.90203007281471     19.47245795370598
  H   -23.29350148394935      5.82772750018311     15.96675550858801
  H   -24.65896025703299      3.68135277980830     14.07886605017453
  H   -24.39756659535984      2.68532942664238     11.92703046719045
  H   -23.50141387369352     -0.43223367035780     10.86739331319826
  H   -21.58294744718052     -1.48337145747567      9.88372499149348
  H   -18.99609155360529     -3.32670666874391     11.13066129511641
  H   -16.66254574143340     -2.92939460633469     11.60336652165000
  H   -14.81548893618236     -2.53166338423237     14.40589748208568
  H   -13.49823608254987     -0.79684667031064     15.45405230287103
  H   -13.76831508575739      0.93923601944630     18.39502936973376
  H   -14.36072489049130      3.18893253642477     18.96202664288433
  H   -18.64366659023822     -7.11941906832462     15.40688658607613
  H   -14.71044752389701     -4.83299126251793     19.57554419509794
  H   -16.15215743382946     -0.14828024225567     23.58944829444167
  H   -21.68919998447773      2.24561093637733     23.27351082916182
  H   -26.52258797691520      2.77367779097213     19.72233985561364
  H   -27.81672538914488     -1.13616565955712     14.97668314296220
  H   -24.05290987508042     -5.77439700683858     13.21228944419659


216
Coordinates from ORCA-job LPA_bCD-mono1
  P   -9.13728548574215      8.14358412896906     10.14140434348482
  O   -9.16022496226960      8.72240626311277     11.69354737518800
  O   -9.69000340352166      9.17745022855835      9.23059558076600
  O   -7.52673876689955      7.99442785677831      9.89837517558131
  O   -9.68712848706981      6.73443000354203     10.23845096320993
  C   -9.79748113885777      9.92521686982633     12.01920231398217
  C   -11.26830008120941      9.73537233327524     12.39009543791399
  C   -12.15700600018302      9.42701624781616     11.19149244519062
  O   -11.42305945408098      8.78884328100186     13.41869399418897
  O   -13.51969098672972      9.56720521137809     11.63736982004512
  O   -14.31349871587455      8.16272182578695     10.08038797444937
  C   -14.47787087960445      8.89755877706234     11.01678349620670
  C   -15.84332997168197      9.18871756881237     11.61265885596186
  C   -16.75960232342390      7.97190278190965     11.54346917908156
  C   -16.34281991261756      6.88157327114748     12.52403432391332
  C   -16.95931585835650      5.51642289359206     12.25247596784644
  C   -16.51331440890504      4.47394976975625     13.27112155826127
  C   -16.81574261677926      3.03891158512834     12.86619656129140
  C   -16.42633908599841      2.03436798855383     13.95426763851287
  C   -16.38727631793645      0.63046071385116     13.43853336640740
  H   -9.28892241089986     10.32728388598678     12.90136620303954
  H   -9.71292556283719     10.67000830856084     11.22105157846251
  H   -11.60275373674915     10.69372381615316     12.80671980468593
  H   -11.97153678399156     10.12758472078768     10.37603540767111
  H   -11.98252730742771      8.42636442823982     10.79796935690790
  H   -15.74125237056185      9.55102041530579     12.63802348413961
  H   -16.27256511056941     10.01524650202482     11.03668013012850
  H   -17.78983734740385      8.27879649465301     11.75098634654516
  H   -16.74965262311635      7.58052108358062     10.52366847803137
  H   -15.25503967730045      6.76342979509007     12.49822906412534
  H   -16.57888202901269      7.20300269381038     13.54639817800380
  H   -18.05428734555678      5.58345769694908     12.24518944964969
  H   -16.66636390814171      5.19448304577285     11.24683569157949
  H   -15.43174465451804      4.56126758146408     13.42549372010189
  H   -16.96740883580853      4.69838501929038     14.24415286939134
  H   -17.87669577943392      2.91518365743954     12.62377103298626
  H   -16.26857055949516      2.80277088783696     11.94717899193202
  H   -15.43235383991964      2.29807113464681     14.33322467167798
  H   -17.10774181778798      2.13016696998821     14.80302552708509
  H   -15.51971403792453      0.39140785381756     12.82961505096801
  C   -17.29167193586595     -0.32825630683582     13.62269446772738
  H   -17.09868982447198     -1.29447272337661     13.16246644603359
  C   -18.55632029616329     -0.25034401526053     14.41958405648291
  H   -18.42538423558507     -0.82208024637283     15.34668943710906
  H   -18.76505495914805      0.77724781014584     14.72576125192347
  C   -19.76721123566157     -0.81694308454614     13.67750865312793
  H   -19.52791437417844     -1.82380232748750     13.31679450183186
  H   -19.96240821648090     -0.21261165832387     12.78646366107754
  C   -21.00753108474231     -0.88315516040666     14.56281968481445
  H   -21.29713817459281      0.13021480754064     14.86181506861693
  H   -20.74210495326060     -1.40212691795825     15.48979686567168
  C   -22.20599310725270     -1.58961410387037     13.93569154231829
  H   -21.91731697961036     -2.60890376762376     13.65623636789357
  H   -22.98526388907399     -1.69905779225659     14.69692483282393
  C   -22.80303471384167     -0.88493799339659     12.72336061477795
  H   -22.06046440785334     -0.80743629909021     11.92445391796750
  H   -23.05660206601519      0.14588202782436     12.99717271662467
  C   -24.04304926988086     -1.59018835330399     12.18490997547230
  H   -24.78802820104151     -1.67701392922719     12.98426694950681
  H   -23.77900936705539     -2.61766455460822     11.91093693194536
  C   -24.67202656483740     -0.89821183155129     10.98214795466372
  H   -24.96254724693981      0.12007536686088     11.25951334256404
  H   -23.92726672775083     -0.79203308355604     10.19016539941028
  C   -25.89068998860798     -1.63403797659761     10.44351944884319
  H   -26.67251186042298     -1.72157068959067     11.20020652459788
  H   -25.63261550621144     -2.64440479868880     10.12140274570390
  H   -26.31903497785861     -1.11619478587538      9.58509996292377
  H   -7.26352265792234      7.09113283130599     10.08932480213569
  H   -11.14224347967294      7.90714486721211     13.10709512911984
  C   -20.92960689713255      2.63598775087195      8.46822549158705
  H   -21.89858430603886      2.87732833010035      8.01516837926121
  C   -20.77941117504683      1.12314994916417      8.62964749879350
  H   -20.91422518053233      0.68116833195470      7.63414397434113
  O   -21.73791499969076      0.53887390107225      9.46606350889592
  C   -19.36601602695582      0.80326745123952      9.10047619204442
  H   -19.19895264718335      1.25543772765942     10.08997648423837
  O   -19.16347091937102     -0.59076972151695      9.16543031610912
  C   -18.35632891526612      1.38722627504863      8.12674315100700
  H   -18.46248763561730      0.88807676453822      7.15355763994927
  O   -17.07477634782405      1.17409652584695      8.66085820014493
  C   -18.60957266590816      2.88807745127472      7.94744684326937
  H   -18.36581358458844      3.39751047125177      8.89007985748026
  O   -19.96778829371905      3.11800603085016      7.58770696193356
  C   -17.77649405099015      3.52545538420393      6.84902790245602
  H   -18.03896182877138      4.59092588545971      6.79815932050492
  H   -16.72186467179530      3.48269779813890      7.11352618803478
  O   -17.92995475590223      2.88888492355806      5.60683296601261
  C   -16.09199768884453      0.51851228122542      7.91627241724693
  H   -16.51628629153014      0.09076826042433      6.99982524462030
  C   -15.48367825889648     -0.57313397811133      8.79618562792550
  H   -14.71573910394143     -1.08268937443856      8.20192870067317
  O   -16.39393758140821     -1.55802936099131      9.19913903550250
  C   -14.81564281341599      0.08755407136189      9.99651617445403
  H   -15.58772131363183      0.59557802852845     10.59313697105458
  O   -14.14829313064200     -0.86846373008657     10.79172146598242
  C   -13.80080740441153      1.13030617074532      9.55343134234658
  H   -12.95636184655183      0.61275751029334      9.06992106514189
  O   -13.37954494172695      1.79438512104550     10.71742887161224
  C   -14.43461026828955      2.10708590760022      8.55693894450349
  H   -15.15715095228352      2.73547091906438      9.09485435632639
  O   -15.08896978113405      1.39173573154803      7.51208246875457
  C   -13.42869330892417      3.00917471353825      7.85543627238404
  H   -12.94416999327065      3.66143456702382      8.58195050575747
  H   -12.64349813483834      2.38280393284497      7.40448616633397
  O   -14.04313542358002      3.83776779668700      6.90811845272458
  C   -12.03091667774054      2.16137189239654     10.87545306252909
  H   -11.43996293044387      1.82633582734781     10.01328133021398
  C   -11.51654603250386      1.49394526238703     12.15263819971944
  H   -10.44530054756985      1.71077790629843     12.22889003785571
  O   -11.63159137156543      0.09641178011648     12.13761486156635
  C   -12.21213749627034      2.11101166874520     13.36010541236081
  H   -13.29239417159021      1.90019743991096     13.29707483769720
  O   -11.68647905200695      1.59913682038368     14.56401157054550
  C   -12.00869382543660      3.61400043266577     13.33461300071265
  H   -10.93452633651778      3.83158962045027     13.39437434218033
  O   -12.68261438970027      4.15733313179709     14.44985480013871
  C   -12.53478801305204      4.19077978301646     12.01786620600086
  H   -13.62142558758178      4.02568533058235     11.95582530835740
  O   -11.88523672919203      3.53351543347098     10.93355610750229
  C   -12.30313501582316      5.69124424965086     11.88644280887368
  H   -12.53830494694525      5.98045367786443     10.85390122627651
  H   -13.05553976129955      6.17978885120700     12.51686284586605
  O   -11.03129387225999      6.09552024741663     12.27781997021789
  C   -11.99562557441734      5.06499179686784     15.26427281981217
  H   -10.93195103344378      5.08049677670636     15.00550009369579
  C   -12.18017400270244      4.63353431886079     16.72240895686975
  H   -11.55410775646898      5.29411251667429     17.33437948958167
  O   -11.76448299456956      3.32322615171534     16.99200333285602
  C   -13.63118197563615      4.84866594382766     17.13151153629882
  H   -14.27924197578002      4.21176994098228     16.50899387360195
  O   -13.82518649107517      4.54452675641981     18.49842216795573
  C   -14.02430224532189      6.29356526487723     16.89415352885636
  H   -13.41860154777329      6.96167761834951     17.52149064356012
  O   -15.39768565671138      6.41771567476493     17.20800941951584
  C   -13.78399308399838      6.64478959567594     15.42565193531417
  H   -14.47780354213824      6.04893697142996     14.81357944250833
  O   -12.44036745734596      6.36490821386535     15.09125185492871
  C   -14.01569753787193      8.11352462749775     15.09168899259155
  H   -13.99562806896191      8.21806139110248     14.00174833176303
  H   -15.02334530117234      8.38870025080769     15.41544646417695
  O   -13.09506070385137      8.96147848877145     15.70166435552926
  C   -15.79990540560051      7.23008091636225     18.25860368115766
  H   -14.94577893450165      7.53413066390175     18.87542162885636
  C   -16.82858593105113      6.46290797181062     19.09177881956611
  H   -17.14678479939504      7.12447782483871     19.90806056428601
  O   -16.34214145531402      5.28988058574206     19.67894230059044
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  H   -17.72822632966438      5.52238494657482     17.38309598886643
  O   -19.07185182270694      5.55159729858284     18.95369142033245
  C   -18.59342651424543      7.46052284408973     17.62952215068480
  H   -19.01418028724790      8.07159294817710     18.44009155699214
  O   -19.59520516784698      7.09119053214227     16.70643450831944
  C   -17.48543632199690      8.25190216986602     16.92708196390260
  H   -17.19528251188713      7.70565913941468     16.01817474425854
  O   -16.37624864046105      8.41567536190396     17.79444134313194
  C   -17.89696806696303      9.65608754420563     16.51785915451052
  H   -17.04817384554886     10.11485096924182     15.99299679413893
  H   -18.72121915780361      9.60483657672669     15.80781305821085
  O   -18.33012669133082     10.43683679945974     17.60130807600937
  C   -20.82719835018300      7.73439457644247     16.70083462817826
  H   -20.91754782363450      8.42841539795388     17.54466512655498
  C   -21.91570912634963      6.66219180746577     16.76531456854213
  H   -22.88494757591677      7.17494141778942     16.79266043716339
  O   -21.85328408006954      5.86922256404141     17.91593675490971
  C   -21.86736068371839      5.81470143129366     15.49589172955611
  H   -20.90465955523047      5.28322195084022     15.45101218466284
  O   -22.93279188262575      4.89039029047524     15.47144349286140
  C   -21.98687010091198      6.71467746540773     14.27858641589944
  H   -22.97601054192101      7.19403767600236     14.29364085563949
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  C   -20.91011192726331      7.80144877876281     14.31754651282714
  H   -19.92482966965708      7.33042591672840     14.19501998360034
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  O   -22.30378286298554      9.49507851627185     13.25044925592641
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  H   -24.19333439224127      4.92092294964814     11.02868432964987
  O   -24.20865090951478      4.33108200384570     12.94198264965723
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  C   -21.77009441830543      4.19208236455627     10.11816129987156
  H   -22.51639415632806      4.34065582449372      9.32559280303943
  O   -20.82042734369658      3.22839237016410      9.72897190201759
  C   -21.08789897867598      5.53334910064582     10.40032148870413
  H   -20.27378284057960      5.37942629886820     11.12220297523228
  O   -22.04405837716277      6.45639387499325     10.91031692457895
  C   -20.50514620816375      6.19075200119984      9.16092570049801
  H   -19.97607827715891      7.10164722244317      9.47368121332306
  H   -19.76133217891221      5.53119411367403      8.71703082342798
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  H   -22.37856188261139      9.95065124955719     14.09339731098807
  H   -17.58597605753004     10.53066997656263     18.20226402492424
  H   -12.33126384179176      8.98575035080826     15.10286108445918
  H   -10.46489737348581      6.27623149385285     11.45561246211721
  H   -14.44263618214516      3.27731069487572      6.23756924925452
  H   -18.83801358365232      3.02031622581294      5.32281953819087
  H   -12.51893103844549     -0.15791704262444     11.84487580781209
  H   -11.62216605908228      0.64321895455931     14.46938271845117
  H   -11.94099622585536      2.75324782069673     16.22810051408604
  H   -13.37713898879478      3.70890466467260     18.67159676563295
  H   -15.58446678695490      4.94357215706004     19.17810148692731
  H   -18.67425891449818      4.82131409392077     19.43992393701853
  H   -20.93117486312841      5.65786724157855     18.13326979926594
  H   -22.96164519233221      4.45080198393258     16.32807929729403
  H   -23.68445621513148      4.41160816880316     13.75567996172884
  H   -23.73071645810704      2.28413972930589     11.78348853138551
  H   -22.06147582608966      1.17517477956899     10.12316358661596
  H   -19.87633783671243     -0.96282070533959      9.69513271941734
  H   -17.26195020485867     -1.16217909966908      9.37335563203033
  H   -14.75905403530295     -1.59886421252322     10.93525824765266
  H   -20.22358609413020      9.55602659708433     13.31970683208753
  H   -20.96086824486163      8.37239321966814     12.25049458982222
  H   -22.10705372015419      7.06579223664717      8.55812684285475

215
Coordinates from ORCA-job LPA_bCD-mono2
  P   -14.31030862090561      0.64153619638249     13.12227728233175
  O   -13.25716221463570      1.88479850498464     13.18308471432790
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  O   -13.98551987935551     -0.28170138388223     14.29552280459640
  C   -12.64681914722187      2.28233803893362     14.39147811148190
  C   -13.59598180435387      2.61522923772973     15.54721048148142
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  C   -18.11846483137881      1.53781042622918     16.05292124806804
  C   -19.31524227356139      0.90411340603927     16.74460757431157
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  C   -21.12772218887473     -2.53562997397571     16.55065408957282
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  C   -22.87414287084490     -4.34588601956385     16.47389175977546
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  H   -12.07927462865851      3.18456732914141     14.14833898952716
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  H   -22.57785571248778     -2.98159533455273     18.07938352096142
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  H   -22.42090421862222     -5.18104218260718     16.99991959129793
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  H   -24.02148620907317     -2.61795686164031     14.72972818354733
  H   -23.96272358132640     -3.84846688087105     13.50084482573004
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  H   -26.16707544199743     -4.77748623579056     14.43859181856237
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  H   -25.37341639287041     -3.41739981953577     17.34550635521024
  H   -27.01661293443747     -2.95406923920760     17.70227075629033
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  H   -26.61129868977621     -5.30466190257814     18.23790278401564
  H   -26.09542657574350     -5.65024665922630     16.61116275823650
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  H   -28.90146467829739     -4.69019646186949     17.35071156360000
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  H   -28.44710700895256     -6.99860224018862     18.18630750505586
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  C   -20.51511837418244      2.30251344479532     11.68114299914226
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  H   -19.74895102533674      2.41354602241049     13.70537464710499
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  O   -24.65698474198102      1.75902743908185     13.62174404158941
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  H   -23.79083226669114      4.07216185411671     14.75691573061571
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  H   -23.34537525603506      6.41763483575495     15.09730931331241
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  H   -20.40428980670756      5.69757858387880     15.39697461491402
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  H   -15.27753886989011     -4.86113222131653     17.94671702859520
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  H   -17.27955083798755     -4.17362529257645     12.03160364016916
  C   -17.20800308496246     -2.04264208238436     11.56461972242823
  H   -17.49040764945584     -2.18683534491611     10.51408117127839
  O   -15.81060720114022     -1.98608995792280     11.60146854380804
  C   -17.90727269273658     -0.78054091789062     12.08365200745546
  H   -17.69858941556547     -0.68316582972400     13.15772131362678
  O   -17.49954478595392      0.37297838730380     11.40955946991700
  C   -19.41005159963749     -0.96798053542464     11.89803771995113
  H   -19.62939470904118     -0.97908795691533     10.82098117413263
  O   -20.06508545485532      0.11488322366834     12.52220120375493
  C   -19.91018940196597     -2.27206635459464     12.53025517571444
  H   -19.87507081232803     -2.14891182673501     13.62030152792970
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  C   -21.33736032074686     -2.62843069173947     12.15401256437380
  H   -21.62990191261264     -3.51645109017173     12.73458179266696
  H   -22.00453839942506     -1.82064960817207     12.45653850613821
  O   -21.51191879699800     -2.82329686399771     10.77464576807756
  H   -14.79811069371492      4.93087887016838     17.91566004094162
  H   -16.43460157047096      6.41840370708369     16.01543240404116
  H   -18.72842932802638      7.68009292041185     16.28375532077145
  H   -21.09707428309560      7.77776718173172     14.46691938436151
  H   -21.44479974992382      5.46196882702191     13.23523894558047
  H   -19.15658433221217      4.40738263811151     13.15631607218017
  H   -18.68972530786545      1.71157106022142     11.22948794259904
  H   -16.77274327937203      0.77798010195628     11.96280228183674
  H   -15.46221483401780     -2.33089049772155     12.45578813299461
  H   -14.22256409390363     -1.98081818451347     14.07511382015759
  H   -13.54457259750236     -3.00752235476891     17.11837423893919
  H   -12.78126809944175     -1.82515144957174     19.05339899839548
  H   -13.58705043200126      0.47574601414628     19.96232772220216
  H   -14.00768284270436      1.59288858059924     17.86738490725158
  H   -17.51156486772949     -6.84997026727435     15.55283480428158
  H   -17.88716289267376     -3.51900759783334     21.46748315454764
  H   -16.10586901589479      2.94689212258629     23.46261420608653
  H   -18.08495881929734      8.66572281602302     21.13946150843093
  H   -24.37392379648259      5.14377194915774     18.47035311001752
  H   -24.58092625485073      1.47007953467683     12.70788248604227
  H   -20.87809541859915     -3.49285447114827     10.50239343341383
