40
Coordinates from ORCA-job geom
  Ni  5.71535314663322      4.46713106084404      7.81372377736042
  Ni  4.65878576835743      4.48178280433093     10.29549733963658
  N   5.08273555457825      6.22857064879002      9.01703871466317
  N   5.22883454390921      7.30524144450016      8.50442481353066
  N   5.36786662169527      8.31053072596706      8.01101513097568
  N   5.30196503871481      2.72122843452666      9.10187564477980
  N   5.16497097464962      1.64652764412480      9.62129058928759
  N   5.02971045555223      0.64255507064651     10.11841428507220
  N   7.76064495037425      4.71885323004830      8.47621726333751
  N   2.60425526970509      4.51555015180868      9.62237078982935
  N   6.50786367688894      2.82941692056394      6.51971831445565
  N   3.82568181415488      4.15264511142711      6.81597892885335
  N   6.17418665122839      5.96168656354251      6.21607414747985
  N   4.07782688770851      6.13633142992514     11.68153218193091
  N   6.56239157418797      4.49780761956941     11.32878390353123
  N   4.00104662353001      2.97535349091076     11.81450094260011
  H   6.87107983367055      6.65819896904181      6.47788911637583
  H   5.36227926801599      6.52736420225037      5.97097233219670
  H   3.96449753955079      4.04750794214976      5.81265920527835
  H   3.11106815715139      4.86910491807771      6.91211221001833
  H   7.16708132278890      5.29340822138081     11.14149168099929
  H   7.10063972120115      3.65545549023370     11.13816734931748
  H   3.30335342706774      6.67457498741448     11.29872908459458
  H   4.85827248509227      6.78952806261844     11.66333230924427
  H   5.76524553384482      2.18746185278336      6.25032239044373
  H   7.10204707759249      2.26953236070253      7.12769557972314
  H   4.74361318502223      2.37258740767611     12.16753762636060
  H   3.32722300758507      2.31240721293597     11.43264656815206
  H   8.39623385085618      4.74401643883010      7.68087830799290
  H   8.11722623667660      3.98267234079851      9.08001261742507
  H   2.44906144824616      5.35764049398881      9.07240188964159
  H   1.97137290433031      4.58386760646127     10.41723032326796
  H   7.04702106471343      2.99665997298793      5.67243564581459
  H   7.89561037055755      5.60313225386977      8.96117244092716
  H   6.41698788825040      4.50500295060861     12.33682727131315
  H   3.55549429571536      3.36871466863362     12.64042853438629
  H   3.85298597164385      5.99207104509958     12.66400660314485
  H   2.26470424982106      3.72611967980002      9.07934746843747
  H   3.42584690663690      3.27249352190304      7.13381659866245
  H   6.50364470209772      5.56527504822472      5.33880007895347

40
Coordinates from ORCA-job geom
  Ni  5.74032429889578      4.43368112806787      7.77073676557474
  Ni  4.64160063817733      4.51379019290943     10.34953912804969
  N   5.10974559124988      6.14111819514200      8.98651879477606
  N   5.21831916429903      7.25674162768915      8.55295184223179
  N   5.32996937843087      8.29449212511904      8.12460189152928
  N   5.27105878789535      2.80631702052375      9.13418823292068
  N   5.16251437420198      1.69034797634735      9.56692752086669
  N   5.05035779169859      0.65231371028556      9.99443344892672
  N   7.79773288606959      4.56312553173825      8.45381685447928
  N   2.58317583356710      4.40129191965895      9.66699204619993
  N   6.43039954970704      2.76905064534621      6.46026174173079
  N   3.82394916406595      4.26897476905269      6.76517764164203
  N   6.27681104342373      5.96501146794311      6.23097257772391
  N   3.96043347775060      6.17901101203899     11.66467836575132
  N   6.55857686573291      4.66146232714716     11.35774982356283
  N   4.09711061916741      2.98173674524501     11.88654280026199
  H   6.95971053954884      6.64327836127095      6.56657523473583
  H   5.48235995107578      6.54411649706527      5.96169596079322
  H   3.93578675588857      4.19517934917672      5.75560515637767
  H   3.20410528302982      5.06174252578269      6.91060787862241
  H   7.07651508049258      5.49410404790730     11.08844743193325
  H   7.16808559923254      3.86195743457853     11.20524764437072
  H   3.29815455350770      6.74652664932034     11.13969720560440
  H   4.73832934759101      6.81103884564688     11.84265611832818
  H   5.65853258268833      2.12476684738416      6.30087992257253
  H   7.10971646176913      2.21492918892828      6.97772512196143
  H   4.88740057399569      2.39476487104423     12.15103047743117
  H   3.40680031396175      2.31070364569296     11.55163565921034
  H   8.45414097454305      4.53410354494885      7.67572487808814
  H   8.05870344003578      3.78819163698861      9.05820515992444
  H   2.33458174741453      5.18155371360442      9.06417458337453
  H   1.92714330665545      4.43860730411220     10.44503986681144
  H   6.84593739456948      2.93224838686471      5.54533065569284
  H   8.00963161838305      5.42279954341290      8.95402058186356
  H   6.44542809057252      4.72623248104041     12.36780705222336
  H   3.72212899806927      3.33967398227804     12.76223383639535
  H   3.52704978309423      6.01482634841233     12.57111886215775
  H   2.35797351250121      3.54604086805062      9.16512371953952
  H   3.31815751808951      3.43226930331865      7.04494099801724
  H   6.65825710895401      5.60788822891291      5.35775651773854

40
Coordinates from ORCA-job geom
  Ni  5.76075996604312      4.40055648810992      7.72042861549329
  Ni  4.62119381977581      4.54743561322892     10.40203533823209
  N   5.12319031572801      6.06057972958699      8.95047278512936
  N   5.17943680520248      7.21704677687337      8.62137901108699
  N   5.24006735036707      8.29349462949075      8.29037683072563
  N   5.25861720783340      2.88740244962011      9.17193855665996
  N   5.20459884916925      1.72924477600339      9.49544518064521
  N   5.14636706110980      0.65103839701213      9.82106128292663
  N   7.82252075581199      4.53160666212441      8.41921159195157
  N   2.55947682641206      4.42489619907015      9.70214969853356
  N   6.44373657749521      2.71599235723525      6.44090475735478
  N   3.82793266868193      4.24095251032729      6.72934136363961
  N   6.28607980491329      5.94637996260343      6.19765946824220
  N   3.93730111435642      6.22892243093947     11.68506785700780
  N   6.55472108088508      4.70085053104840     11.39211453552989
  N   4.09421087838644      3.00077562829736     11.92325705282978
  H   7.00985592757035      6.58435215752274      6.52530913016352
  H   5.49711913038893      6.55876252427714      5.99440045258972
  H   3.90411883333935      4.17479923244717      5.71604743051099
  H   3.22176585411993      5.03815507654514      6.90420985613409
  H   7.06056906681515      5.53601157132275     11.10811060020339
  H   7.15911640060637      3.90448179106581     11.20766803728261
  H   3.37528679968184      6.85568496123668     11.11225103044630
  H   4.71351900499005      6.80625621061981     12.00193996378649
  H   5.66824147286758      2.10914198089208      6.18271781808939
  H   7.05697273837031      2.11826589650674      6.99172269400810
  H   4.87990419420428      2.38076901209210     12.11586043082478
  H   3.36155679842657      2.37070577546534     11.60018243005877
  H   8.50423942291210      4.49869323346686      7.66350374721208
  H   8.06405983298735      3.76175011782899      9.03785152081747
  H   2.32633048365384      5.19576522040095      9.08154279240323
  H   1.87618018331600      4.46494389037772     10.45603861804883
  H   6.94491109831040      2.89883033071752      5.57392282100468
  H   8.01511101224648      5.39386527111370      8.92255431231414
  H   6.48017108638007      4.75600045469332     12.40617904723203
  H   3.78199059515864      3.33075279709302     12.83400526224492
  H   3.38141901354368      6.04391196489900     12.51754251054862
  H   2.36088802228188      3.56338489937806      9.19991645246636
  H   3.32285954936929      3.40815781436191      7.02154643655032
  H   6.61031239628540      5.61539267410162      5.29150267906688

40
Coordinates from ORCA-job geom
  Ni  5.78726172388089      4.37313439596761      7.66764863670308
  Ni  4.59486003690464      4.57378754963490     10.45090556851125
  N   5.13372695181531      5.98386278053724      8.92680130700469
  N   5.11529970742156      7.17866081710750      8.76061111330910
  N   5.09977155315464      8.29395273009929      8.59715621822804
  N   5.24750617842397      2.96295314381251      9.19092293677336
  N   5.26267159397492      1.76885295975845      9.36213989803729
  N   5.27492119226217      0.65435068159538      9.53123788363277
  N   7.85118095884687      4.50752776669995      8.37914433004402
  N   2.53073075970944      4.43862668454249      9.74042173928487
  N   6.46168780171750      2.65791218816796      6.42665301825520
  N   3.84351613848594      4.21728440365128      6.68478074382223
  N   6.30871266608338      5.90926290160866      6.14522466074102
  N   3.91715960469588      6.28744628177721     11.69318568715287
  N   6.53977082225244      4.72745352275866     11.43273219615247
  N   4.07798442755965      3.04318546820350     11.98075195826542
  H   7.06255892644661      6.51874816835003      6.45740471690130
  H   5.52502250500497      6.54112484195512      5.98886570015843
  H   3.88347889381720      4.15581164656878      5.66928534007481
  H   3.25603102081012      5.02170676851221      6.88765747042570
  H   7.04716356218502      5.55518258870830     11.13053528402098
  H   7.12657374469050      3.92393083593080     11.22442292394656
  H   3.38857731935252      6.93800372110162     11.11445397856238
  H   4.68919701620415      6.84231581936224     12.05721194133862
  H   5.68589077049744      2.09279718248210      6.08717591821846
  H   7.01059240007630      2.01746350433879      6.99759816857289
  H   4.83969700324161      2.37519328732110     12.08878982115555
  H   3.27981078500726      2.47099022494282     11.71146299698865
  H   8.55604619833063      4.46755200842612      7.64555652748239
  H   8.07561758409198      3.74717954505373      9.01564374065187
  H   2.30890095172450      5.19461265742490      9.09785476172901
  H   1.82522121048704      4.48640376529932     10.47289807091492
  H   7.03326155041286      2.84828343891241      5.60618496622087
  H   8.02336353714609      5.37594138108498      8.87918088886383
  H   6.50093478408008      4.78246220037079     12.44862397055080
  H   3.86815145106791      3.36821993535778     12.92222545860972
  H   3.32351715228361      6.09518567972532     12.49738901772338
  H   2.35669036379818      3.56672923636083      9.24704033921734
  H   3.33638423958820      3.39127167268169      6.99207345943485
  H   6.58726491246320      5.59064561380320      5.21951664231507

40
Coordinates from ORCA-job geom
  Ni  5.81583855692955      4.37045280359690      7.61165827010442
  Ni  4.56665690791902      4.57629246920215     10.50848152766723
  N   5.12968784555518      5.91481305563781      8.93183589597847
  N   5.09476035684057      7.11457461497327      8.79337515599545
  N   5.06050826496414      8.23315270207801      8.65548431596408
  N   5.25234215972458      3.03195841364592      9.18881977648947
  N   5.28727108086016      1.83212386596209      9.32673944528227
  N   5.32184523738442      0.71342818535445      9.46352342338465
  N   7.86762196997913      4.52192415211409      8.35810422743371
  N   2.51267466413770      4.42596041250703      9.76531389957815
  N   6.50441259846851      2.65572727316175      6.39308625666787
  N   3.86051893898558      4.21202616129774      6.64452385566207
  N   6.32116566124777      5.89569246296145      6.08439777454310
  N   3.87990022687463      6.29283250589190     11.72666315649508
  N   6.52015456679762      4.73531907916547     11.47923518936420
  N   4.06101892057772      3.05000675122004     12.03432365041476
  H   7.25549510256383      6.28844266034062      6.17799391600908
  H   5.69681800683784      6.69688478339580      6.16919769885972
  H   3.85938275899890      4.11724346905577      5.63106090051078
  H   3.29500882515111      5.03271195587658      6.84472652476160
  H   7.03115794435577      5.53920293289754     11.12366663507283
  H   7.08594673080936      3.91308717155482     11.28620385488234
  H   3.39535327612579      6.96575211400268     11.13483682735545
  H   4.63918802987817      6.82375105156937     12.14816680639048
  H   5.74671097122331      2.13202726212915      5.95981842062977
  H   6.97862802086590      1.97624381288681      6.98582479879682
  H   4.69339106733284      2.25444217287629     11.95643635370863
  H   3.13130796621548      2.64818998885436     11.93350670161522
  H   8.61075738023736      4.43726659494698      7.66765022880800
  H   8.04699760181180      3.79498553217763      9.04557133849988
  H   2.32879317311584      5.15504684869365      9.08129319313165
  H   1.77251118346053      4.50660582844234     10.45942940412306
  H   7.15593728963604      2.85830125744126      5.63769056683756
  H   8.01979091061948      5.41403238197686      8.82191247326856
  H   6.51603426557305      4.83487282310810     12.49226077248750
  H   4.11798420160878      3.34656022416472     13.00632923772829
  H   3.23739333012541      6.09112254126809     12.48995741343129
  H   2.35979242680142      3.53551326135719      9.29852966881048
  H   3.35242699687363      3.40597030994587      6.99936965665397
  H   6.25352458252919      5.60146811226486      5.11237078659814

40
Coordinates from ORCA-job geom
  Ni  5.83723460141598      4.35968133974837      7.54817300244802
  Ni  4.54418745090553      4.58750468420977     10.57416427137175
  N   5.10888008117508      5.84813448553871      8.92279666291845
  N   5.04616372223473      7.04788259523172      8.78206821981154
  N   4.98902617500663      8.16659906570737      8.64610038780845
  N   5.27310185338322      3.09908957229188      9.19958621039059
  N   5.33783499467360      1.89903193782931      9.33681919990980
  N   5.39711620241600      0.77996652038230      9.46887447452912
  N   7.87268060682008      4.55484184220369      8.32455633757673
  N   2.50956670030833      4.39217954076773      9.79633623348320
  N   6.52858458757299      2.64792180073957      6.34098695099263
  N   3.86744855343597      4.14843443963513      6.62335715994749
  N   6.32270602294032      5.88200751953237      6.02768242067529
  N   3.85292784054987      6.29899300074893     11.78159091333580
  N   6.51370254197023      4.79957222568457     11.49891715520305
  N   4.05793261356322      3.06550525581213     12.09468541619114
  H   7.31467609470738      5.99325904869014      5.83040053235074
  H   6.00973111239144      6.80210834475116      6.33698936217308
  H   3.81568321388422      4.05554361083303      5.61127170550202
  H   3.29258871927368      4.95401649131005      6.85585256542561
  H   6.98262076997880      5.61567905776888     11.11464848101042
  H   7.08718858420902      3.99093344215536     11.27373518167430
  H   3.94510986618347      7.16412084338101     11.24994430015603
  H   4.36947296290701      6.46065972549468     12.64316881571852
  H   5.99764860193596      2.47330731738368      5.49075497808767
  H   6.45725090581012      1.78558032723728      6.88034398768407
  H   4.35695984643440      2.14312792096755     11.77850368332472
  H   3.06723613989370      2.96482060156871     12.30367056875141
  H   8.65039304804661      4.53474010747032      7.66855116094895
  H   8.05193983982512      3.80667067243594      8.98901365207910
  H   2.32704485684843      5.14425793990872      9.13718282645058
  H   1.73163865306015      4.40379927489619     10.45228675567090
  H   7.49933767933182      2.69496168599979      6.03957943090090
  H   7.95969288265665      5.43236299258789      8.83045235616762
  H   6.56523653934698      4.90137294989486     12.51015313111068
  H   4.50524647396049      3.19547407924819     12.99932099198329
  H   2.87602759139398      6.26206416626290     12.06391918388663
  H   2.42682270957995      3.51788076799318      9.28420836736386
  H   3.40007877913258      3.32815100496294      7.00058836283465
  H   5.88798958083393      5.74377180073176      5.11813460214783

40
Coordinates from ORCA-job geom
  Ni  5.86528768315076      4.35507880310693      7.48585769641996
  Ni  4.51622030892643      4.59215147227621     10.63623639435060
  N   5.11100736345771      5.78245464589964      8.92811901201605
  N   5.04610368385540      6.98431429276174      8.78677042447486
  N   4.98731996542635      8.10331578722293      8.65025885348529
  N   5.27064472713883      3.16478395859858      9.19397053772162
  N   5.33716780357252      1.96260474918168      9.33189166572979
  N   5.39777137234112      0.84322912206791      9.46442560907492
  N   7.88766911684553      4.55850099825297      8.28640918301585
  N   2.49415222515259      4.38891374168699      9.83517442087009
  N   6.54429384814051      2.63091617561240      6.30865004406258
  N   3.88549976738509      4.14649587745236      6.58496134346952
  N   6.33726513949623      5.89446340154974      5.99153085176113
  N   3.83718930187402      6.31591859013231     11.81389709317856
  N   6.49605209107968      4.80100059542519     11.53671353893502
  N   4.04399249737827      3.05322552297415     12.13092011337973
  H   7.32578986654439      5.99359106620566      5.77188731693494
  H   6.04600239791401      6.81254516918919      6.32751874849050
  H   3.79849987901752      4.04016395460783      5.57667719989645
  H   3.32671597295520      4.96015223799311      6.82851545351785
  H   6.95849924130006      5.60633849354471     11.12301419546068
  H   7.05384986224642      3.98456727684606     11.30028772087270
  H   3.95637730188798      7.17538325608915     11.27810433241918
  H   4.34082196857094      6.47221612776359     12.68404588617425
  H   6.03210000138822      2.46777838581692      5.44477402811506
  H   6.43647526669812      1.77280495992562      6.84904327420837
  H   4.32729119255823      2.13400803531233     11.79133602298202
  H   3.05652649615814      2.95979659254282     12.35770028463317
  H   8.68754854945525      4.53716294170029      7.65775390973505
  H   8.04398222593200      3.81612791977550      8.96302146047184
  H   2.33352515216641      5.13552054767609      9.16424088431804
  H   1.69443181324351      4.40101446319679     10.46426860176004
  H   7.52401200382262      2.65322654320792      6.03479693608984
  H   7.95192677898888      5.43885330407907      8.79083180451740
  H   6.58305062222549      4.91607030673486     12.54403495222649
  H   4.51177193011143      3.16246934580111     13.02788438402089
  H   2.85436952145753      6.29889714751548     12.07678128255363
  H   2.43464390923038      3.51207052569676      9.32411923635522
  H   3.42402625059727      3.33702141029425      6.99163376371748
  H   5.87683490030657      5.78086225428094      5.09131153858005

40
Coordinates from ORCA-job geom
  Ni  5.89518006606324      4.34990119320958      7.42040461474434
  Ni  4.48628476235062      4.59728797810897     10.70150228343618
  N   5.11326581546462      5.71776514611340      8.93283602891301
  N   5.04608733547861      6.92207645941431      8.79083906143015
  N   4.98545110106869      8.04149558905912      8.65352374510076
  N   5.26852272207463      3.22945530086204      9.18917833640595
  N   5.33751707011215      2.02484562384818      9.32784347723419
  N   5.40021286084117      0.90505977055438      9.46111401489944
  N   7.90241341176311      4.55650763012267      8.24565827703941
  N   2.47921856740234      4.39261454351117      9.87584732129845
  N   6.56223238432155      2.61343683274126      6.27260966795809
  N   3.90663193186092      4.14303520107222      6.54698702899903
  N   6.35236456850009      5.90741917789823      5.95469970049735
  N   3.81987937225908      6.33340445237171     11.85021407584618
  N   6.47509048023370      4.80246252171061     11.57457711775012
  N   4.02810180960279      3.04048006311121     12.16764144957659
  H   7.33863562605597      6.00851936666162      5.72608890420011
  H   6.06582841380523      6.81919574289852      6.31190212295080
  H   3.78706600397630      4.03489645264847      5.54231405357698
  H   3.35972708888189      4.95889914113970      6.80961630957672
  H   6.92919617000829      5.60027103897874     11.13760662378886
  H   7.01927186948041      3.98115425288083     11.32350274018768
  H   3.94671667226240      7.18447749519558     11.30253700625986
  H   4.32451999472209      6.49651491341386     12.71852110431268
  H   6.05184558597712      2.44566587368907      5.40855411067112
  H   6.44308563807839      1.76332551447625      6.82354317899718
  H   4.30886708864546      2.12776587134802     11.80835496257438
  H   3.04259562603347      2.94352312093991     12.40127454569722
  H   8.72169127451282      4.52852972848222      7.64291752139678
  H   8.03266923070272      3.82029191678884      8.93443810630677
  H   2.34280437252719      5.13610315065712      9.19610378628528
  H   1.66045065938449      4.40732643813743     10.47973509329007
  H   7.54354471785532      2.62356283832460      6.00390653261267
  H   7.95029008458313      5.43984263783950      8.74676330588741
  H   6.59466713786566      4.92416303943195     12.57769407409459
  H   4.50499102563301      3.13476290655593     13.06148976670083
  H   2.83654470622635      6.32677573511664     12.11153464611188
  H   2.43736639229579      3.51508956395711      9.36413693875825
  H   3.45532381556571      3.33768049857180      6.97290451466610
  H   5.88055654552109      5.81042527815501      5.05845384996326

40
Coordinates from ORCA-job geom
  Ni  5.92733555055794      4.34498006146770      7.34886952650247
  Ni  4.45414621313339      4.60181852078744     10.77306732730705
  N   5.11710543108461      5.65495889719790      8.93815360741860
  N   5.04825437212589      6.86260385823679      8.79804649125357
  N   4.98604934233089      7.98303821442045      8.66293719214006
  N   5.26470088055496      3.29187025170136      9.18388197254840
  N   5.33617030152447      2.08377367215249      9.31894127106239
  N   5.40140376247027      0.96278719207240      9.44770441303911
  N   7.91502906164580      4.55347341299085      8.19950462495517
  N   2.46654150108568      4.39653997168436      9.92179929257409
  N   6.58170187395285      2.59552467352038      6.23423329713702
  N   3.93283129009726      4.14150062617831      6.50542349714819
  N   6.36885647239720      5.91973104549293      5.91209278054713
  N   3.80068702364347      6.35089511058067     11.88930395018864
  N   6.44900111234399      4.80307291905001     11.61610804933362
  N   4.01070482755898      3.02899895760027     12.21103169762292
  H   7.35341518746806      6.02962386810506      5.68018603538150
  H   6.07904353430495      6.82317168272896      6.28802836494279
  H   3.78642357473733      4.02989479366465      5.50478094668804
  H   3.39794382917435      4.96075068992223      6.78201847644219
  H   6.89592468074685      5.59289757637939     11.15769469979415
  H   6.98049478895282      3.97663037278170     11.35474754931588
  H   3.93032905858399      7.19080993333039     11.32485396717950
  H   4.30969926155625      6.52675304491364     12.75257169588871
  H   6.06693464925781      2.41469917050723      5.37540782323514
  H   6.45990799758548      1.75677797988656      6.80223609436103
  H   4.29305484154415      2.12395600063773     11.83343011552520
  H   3.02696043406768      2.92478460675443     12.44892758964802
  H   8.75007787794768      4.51916492454804      7.61931077716632
  H   8.02174882925381      3.82290393450563      8.89827971277446
  H   2.35136714118617      5.13732559152175      9.23520445958409
  H   1.63201957448884      4.41278256459368     10.50351678070656
  H   7.56223117719641      2.59660487001844      5.96256269787716
  H   7.94888031799364      5.43963274627236      8.69678835050975
  H   6.59553342417061      4.93216907916234     12.61462203630326
  H   4.49375432377447      3.11052406300311     13.10283977022711
  H   2.81811244988579      6.35321765262905     12.15348671393638
  H   2.44121243764246      3.51838878545992      9.41005140620469
  H   3.48932669470810      3.34153768351041      6.94939271978514
  H   5.89179489726238      5.83544100002690      5.01733222574137
