# Coordinates from ORCA-job int6b_TS3b_ZnMgI_BP86-D3BJ_def2-SVP_nosolv

! RKS BP86 D3BJ def2-SVP def2/J SlowConv TightSCF Grid6 TightOpt Freq MORead

%moinp "int6b_TS3b_ZnMgI_BP86-D3BJ_def2-SVP_nosolv.gbw"

%scf
  MaxIter  2000
  end

%maxcore 1900

%pal
  nprocs 24
  end

%cpcm
  SMD True
  SMDsolvent "DIBUTYLETHER"
  end

%freq Temp 393.15
  end

%method
  SpecialGridAtoms 53 # (53 is here the atomic number for iodine)
  SpecialGridIntAcc 7
  end

* xyz 0 1
  Mg  -0.12112076904453      1.93858852226138      0.00444057693014
  Zn  -1.12440841970232     -0.81411121702173      0.80974487856908
  O   0.23620407917372      0.63195613054610      1.52582554995194
  C   0.55349091219157      0.93651444760686      2.79197569419646
  C   1.34204490067184      2.09514077356016      3.08751050971530
  C   1.81990156119101      3.00380380964567      1.98834785576508
  H   2.41222611323510      3.83271057267745      2.43878506582843
  H   2.48162211351305      2.46586500777074      1.27745592761332
  N   0.69241457368345      3.56061056407961      1.19246660345496
  H   -0.09212226073165      3.76322781165046      1.83478316581754
  C   1.07244006064374      4.80474823911001      0.49894123611663
  H   2.03382461756981      4.60899994450694     -0.02389691056479
  H   1.27786233958349      5.60872016384842      1.24495738050870
  C   0.05897897948165      4.49845402778944     -1.83749658898266
  H   -0.44531569149889      5.08546955773898     -2.64139830731166
  H   1.11383539489530      4.36915872847127     -2.16055645000736
  N   -0.53513732767922      3.15097352207742     -1.75234304202718
  H   -1.56267556624837      3.24511667203818     -1.67284714684286
  C   -0.22370569864121      2.35335744843325     -2.96686756855355
  H   0.82446694271499      2.00528065241822     -2.86628075809608
  H   -0.26700305765587      3.00681434337408     -3.86827723761822
  C   -1.16996807818966      1.20166779302015     -3.17016102127433
  C   -1.39806668242713      0.21709454057764     -2.15518389075666
  O   -0.73330796592180      0.25914713967620     -0.98493487132336
  C   -2.36688178065097     -0.79593366575531     -2.42957485241170
  C   -2.73368826778958     -1.83013695599537     -1.40246089248006
  H   -1.92159547780340     -2.58451700519933     -1.28533179470280
  H   -3.63956881182636     -2.37098480243014     -1.76065910198683
  N   -3.00710069460333     -1.23307268441414     -0.06980572094722
  H   -3.41774603453402     -0.28735909895536     -0.18634217934827
  C   -3.93462083523949     -2.07034569342394      0.70773985065921
  H   -3.49028624892263     -3.08708540866474      0.76992639128686
  H   -4.89609348413363     -2.18009211493038      0.15152992422897
  C   -3.02907236202521     -1.70403707128370      3.07522471163386
  H   -3.37653879722302     -1.58120467360580      4.12957199295970
  H   -2.62460283106998     -2.73632641414321      2.99339424055637
  N   -1.91763476817319     -0.78142641428092      2.80390484426369
  H   -2.23529343207834      0.19653513706585      2.93632189656678
  C   -0.75943483285891     -1.06301946165424      3.68629872938766
  H   -0.20271620052488     -1.90439784939302      3.21827574959621
  H   -1.11688853908600     -1.41484025526058      4.68119480556902
  C   0.10973111057687      0.14495400681421      3.89528165796042
  C   0.47058766471093      0.49158332151336      5.21006582042795
  H   0.10411769827556     -0.14118604566979      6.03479486063629
  C   1.67886220421930      2.40968323257297      4.41589246373712
  H   2.28302236267480      3.31215597115760      4.60418009956457
  C   -1.84018901752735      1.11823556798809     -4.40470552708408
  H   -1.63500513778203      1.89232125981968     -5.16248562751480
  C   -3.01410941264760     -0.84425087254808     -3.67798389770670
  H   -3.75461764868858     -1.64251046427655     -3.85067881888343
  O   -0.20850716305395     -3.67077925061576     -0.89251168110568
  C   -0.07660311678755     -3.63372815134899      0.34447991195151
  O   -0.30328325138177     -2.60192438893464      1.10433825572337
  C   0.43030309233114     -4.86137539690952      1.10317058758007
  H   0.48522601178053     -5.73987508858310      0.43470742521548
  H   -0.22660594798876     -5.07817623421761      1.96865281384833
  H   1.43926191663686     -4.65314027108558      1.51604713451692
  C   0.03203582344181      5.27776277942754     -0.52000315330265
  C   -4.20214358830676     -1.53549200954642      2.11283160603124
  C   1.26386602286013      1.61088494400614      5.48884980453621
  C   -2.74909558134789      0.09115336140645     -4.68429527266485
  O   2.61439720513445     -0.35712382780129     -0.07914933878563
  C   2.50310516656141     -1.74528108760551     -0.52870583772791
  C   1.75472057632514     -1.60516822087097     -1.88342439685768
  C   3.88496727627651     -2.37725120893618     -0.65360779171569
  H   1.87577191388441     -2.24220053443308      0.23253793124245
  C   2.34578864796166     -2.44780236094577     -2.99337041951797
  H   0.67502607795788     -1.80524220932680     -1.75237241546334
  C   4.61749790561999     -1.87030570948550     -1.90349892207134
  H   3.74776784736448     -3.47883080081102     -0.69681947924771
  H   4.45964454308487     -2.16485213317057      0.27166681391624
  C   3.85748694287473     -2.21554416969933     -3.21165237536928
  H   2.13493044977634     -3.49676675514944     -2.69707723310156
  H   1.77258214069045     -2.28083991633016     -3.92743761714958
  H   4.73521669709145     -0.76912446366589     -1.81241236179279
  H   5.64777602738483     -2.27743992915244     -1.93500329654982
  H   4.29022851830154     -3.12536535103521     -3.67632038207670
  H   4.00511296896059     -1.39708955571495     -3.94514077812706
  H   1.53621423403817      1.86722345322003      6.52280826531192
  H   0.23912333177132      6.34342896959895     -0.75212338968795
  H   -0.98649721761279      5.24777249943818     -0.07308826560252
  H   -5.07121171183299     -2.08555297217865      2.52871891743404
  H   -4.50397881838384     -0.46549516878910      2.06251802996334
  H   -3.26152153113923      0.03809073768827     -5.65574346665104
  C   2.16049052117679      0.46361416202104     -1.02920459318556
  O   1.88930588323590     -0.17113186753220     -2.17271832380400
  O   1.99518513363883      1.67044827058726     -0.85753270928536
  I   -2.83200323654641      2.39304726545750      0.98731454483061
*