# Coordinates from ORCA-job TS1_MgZnI_BP86-D3BJ_def2-SVP_nosolv_tsopt_1

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

%scf
  MaxIter  2000
  end

%maxcore 1900

%pal
  nprocs 24
  end

%geom
  Calc_Hess true
  Convergence tight
  end

%freq Temp 393.15
  end

%cpcm
  SMD True
  SMDsolvent "DIBUTYLETHER"
  end

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

*xyz 0 1
  Mg  -1.65673364632314      0.03031191096254      0.02324393255531
  Zn  1.17743656179298      0.08629914443983     -1.04470164048196
  O   -0.23579427996420     -1.35687321760093     -0.40479199442148
  C   -0.30916440642690     -2.65670336963485     -0.69204762220143
  C   -1.49962215960581     -3.39821714465131     -0.41463102270465
  C   -2.68013166028247     -2.73778048974216      0.24831548407425
  H   -3.51232709388689     -3.47623182025116      0.30190778113864
  H   -2.43692688993327     -2.44343815514449      1.29426298052326
  N   -3.13231718079176     -1.50690478063153     -0.44921894775893
  H   -2.99789590578418     -1.62263991483789     -1.46975358209954
  C   -4.55020961967817     -1.22116638985157     -0.17548554375331
  H   -4.68064180052337     -1.22599575183387      0.92868229165058
  H   -5.19232599694634     -2.04407419898086     -0.57242241683155
  C   -4.51947137459074      1.33880213104195      0.04828705836384
  H   -5.14893659672929      2.23038110598970     -0.18809000919967
  H   -4.63633987106738      1.15092649440289      1.13791164164236
  N   -3.10014112059266      1.64271652239988     -0.19454510069525
  H   -2.97392574440801      1.91960945111521     -1.18466539131168
  C   -2.61042616302372      2.73508997203695      0.68381611885879
  H   -2.35470653084433      2.27176578924190      1.66301495939948
  H   -3.42443330118704      3.47135557608307      0.87242295242221
  C   -1.43035297769149      3.46413485093831      0.09868959997743
  C   -0.25128247611219      2.75120614895966     -0.28702494784823
  O   -0.17730795415350      1.42698688026574     -0.13465335770109
  C   0.83399919389879      3.50624072966066     -0.82938403342385
  C   2.10451466672450      2.83078238012307     -1.27118193893599
  H   2.67466868473915      2.41009345446743     -0.41269139695972
  H   2.76081899361034      3.59274491741489     -1.74924983906796
  N   1.85231010640772      1.71516402749908     -2.21634793700956
  H   1.00182552090555      1.91433360188213     -2.77751876213321
  C   2.99449145397363      1.48365610337756     -3.11555455825784
  H   3.89992313134117      1.36688438115806     -2.48061282524284
  H   3.16663375620147      2.38745766417417     -3.74730480165300
  C   2.99443496401293     -1.07613286703434     -3.25685173575406
  H   3.16563510160553     -1.90536839123488     -3.98400286403902
  H   3.89847024669636     -1.03183790286876     -2.61109476263237
  N   1.84764431044762     -1.39922264419853     -2.39270627343809
  H   1.00100830375515     -1.52235692245974     -2.97918825229605
  C   2.07523598887000     -2.62436895219488     -1.58258116056225
  H   2.60024104608134     -2.31138922394354     -0.65218702220746
  H   2.75598526685693     -3.31743590654948     -2.12613045804864
  C   0.79212333836820     -3.35010375553109     -1.27985935325403
  C   0.68598323218942     -4.71951379930580     -1.58206422017213
  H   1.54987160666009     -5.22471573445734     -2.04445960023117
  C   -1.56714259221623     -4.76547026030411     -0.73314302371019
  H   -2.50066525517577     -5.30987024562469     -0.51546297044398
  C   -1.49922063042388      4.85886659248224     -0.05880972895104
  H   -2.42499087102712      5.37588372624188      0.24254405253253
  C   0.72592736236492      4.90176443361101     -0.97097052705476
  H   1.57808767811714      5.45243898144313     -1.40214716810112
  O   -0.05010072492992     -0.28239753803909      3.52474732985251
  C   -1.25103465461538     -0.08481277506340      3.20491783849651
  O   -1.75303352314706     -0.14555536565828      2.02271640135435
  C   -2.23508707095585      0.27353069579700      4.31951558541143
  H   -2.57503945926820      1.32090814005016      4.17893737455590
  H   -1.76699100558401      0.17594274606787      5.31569146094338
  H   -3.13437143761456     -0.37058716372654      4.25281803745781
  C   -5.02081895289127      0.12313862114639     -0.73423216904160
  C   2.82721437675789      0.24875864050549     -4.00062801577448
  C   -0.48381965356557     -5.44140894450857     -1.31202026385364
  C   -0.42826699044825      5.59400922269779     -0.58477944802253
  O   2.48284331945805     -0.03029344704608      0.51134544972730
  C   2.04612005973997      0.62347719588173      1.72439407684481
  C   1.43390933276046     -0.69762822037485      1.92524673814627
  C   3.19528066236201      1.05120759629357      2.64072937434842
  H   1.31886677171773      1.43456735008966      1.53291833969220
  C   2.19363682874032     -1.81673406159398      2.56321218692755
  H   0.52247244176126     -0.92774885146788      1.37059027569155
  C   3.65278377413345     -0.05525190149402      3.60956115664969
  H   2.89115053728834      1.95380285443864      3.20962951656128
  H   4.03185726917350      1.35906000745282      1.97661996916785
  C   3.63317878591507     -1.43861701441013      2.94541112914207
  H   1.60928652370948     -2.07497817342948      3.47348844032311
  H   2.15029486251227     -2.71367374030329      1.90943942862338
  H   4.66267569401576      0.17952723253796      4.00533539466062
  H   2.96570101878454     -0.07590387933704      4.48391302786596
  H   4.05207058309435     -2.20873248653346      3.62553765546946
  H   4.26770265230422     -1.42687244293535      2.03378867880577
  H   -0.55431370814884     -6.51090339910400     -1.55748535980966
  H   -6.13045277258249      0.13354094963309     -0.70956854836569
  H   -4.73223829559432      0.21397292943465     -1.80527008039728
  H   3.59443595897245      0.29344340624842     -4.80115938198176
  H   1.83869187495497      0.27703353060453     -4.51115930511054
  H   -0.49765120464467      6.68482830308220     -0.70409616895227
  I   -1.39078829039673      0.29326485051834     -3.19966218795931
*