# Coordinates from ORCA-job int7a_TS4a_ZnMgI_BP86-D3BJ_def2-SVP ! RKS BP86 D3BJ def2-TZVP def2/J SlowConv TightSCF NoFinalGrid Grid6 %scf MaxIter 2000 end %maxcore 1900 %pal nprocs 10 end %cpcm SMD True SMDsolvent "DIBUTYLETHER" end %method SpecialGridAtoms 53 # (53 is here the atomic number for iodine) SpecialGridIntAcc 7 end * xyz 0 1 Zn 1.96789032858734 -0.31010443541514 -1.34086969212883 Mg 1.53430352727025 0.36093844743571 1.69123580380733 O 2.03623278541217 1.57541498485999 0.04987279273137 C 3.06703621708522 2.46878418356597 0.07176484046800 C 3.32556864897799 3.26582450695611 1.22549568963217 C 2.50629496971538 3.13488555560462 2.48177408053014 H 2.87656545402577 3.87859688846917 3.22226486082423 H 1.44019996807339 3.38526969657442 2.29951312645205 N 2.55380552766408 1.77121114494059 3.05828665340298 H 3.53288355545671 1.44042533802847 3.02023462877322 C 2.13135057270838 1.80360488381710 4.47414480471078 H 1.15468847979369 2.33126594103670 4.51393197981879 H 2.84913315484515 2.42094573718523 5.06312506283153 C 0.73936231067782 -0.34105064244141 4.66109139480000 H 0.49240981793722 -1.14164483010651 5.39681575464406 H -0.13071876609210 0.34823348560503 4.63571370754317 N 0.87462244403764 -0.92876641011983 3.31458146605597 H 1.57029898584390 -1.69049150783990 3.36485171366189 C -0.41099562707879 -1.51012398980293 2.84589878584564 H -1.03172081209440 -0.67469828079659 2.45770674710226 H -0.95794761365633 -1.96922918662380 3.69944734051546 C -0.19064012221521 -2.55371375885884 1.78901807904018 C 0.37052904896296 -2.19914815216525 0.51985911022959 O 0.77453218887970 -0.94126419612477 0.27856299346639 C 0.48707917104375 -3.23926587940086 -0.45418933356796 C 1.02498951566004 -2.94887234870787 -1.82460959901070 H 0.38864306965387 -2.21754099164994 -2.37071428582017 H 1.03974751461836 -3.89157724283043 -2.41646127731147 N 2.38266119071130 -2.36264413642373 -1.74800851178646 H 2.89190814184167 -2.77480624177383 -0.94942945617471 C 3.14506186343401 -2.59298777161516 -2.98471414600207 H 2.52390674240375 -2.20918348579755 -3.82032783370101 H 3.28407307663654 -3.68825664575005 -3.14624569771951 C 4.39186714302292 -0.37051942710497 -3.16664418753338 H 5.38561718791787 0.04714085384236 -3.45243825404503 H 3.68641093692012 -0.14797051723272 -3.99329542841949 N 3.88710816798182 0.34798152224621 -1.97902791875827 H 4.55534340866825 0.23286094957103 -1.19797408171442 C 3.72016210969398 1.78912184362305 -2.28736407973732 H 2.71123589207217 1.89732131593229 -2.73971700813356 H 4.46246561770195 2.10432738498181 -3.05312992767359 C 3.90184556596216 2.64072845404381 -1.06631272710604 C 4.94501268986076 3.58574078483823 -1.04279290654630 H 5.57824745763390 3.68920529615079 -1.93847579648329 C 4.37961140315485 4.20010078328360 1.21339655887730 H 4.55986724751004 4.79792519607691 2.12127502860124 C -0.51701691766653 -3.89054185849184 2.08167060051115 H -0.92057666543882 -4.12337092744637 3.08045689715314 C 0.14424634656441 -4.56446770213940 -0.12768406691841 H 0.27389680909691 -5.34008414101510 -0.89985537432124 O -5.08519414063725 -0.18347930892826 0.37493310423914 C -5.26520819649036 0.53289800183565 -0.76766655536410 O -5.38335026580887 0.03756253964078 -1.87462815114708 C -5.28158236272495 2.01080177761965 -0.46737091876906 H -5.85471124700300 2.22865155267121 0.45405558434672 H -5.69795919806154 2.56467838888545 -1.32723278100504 H -4.23975179932037 2.34857633024084 -0.29669320743421 C 1.98188099324517 0.42455859643162 5.11311724174324 C 4.49411321137136 -1.88119225696500 -2.98107890988255 C 5.18962452217772 4.37831706028734 0.08536813562858 C -0.34626473600845 -4.91207430746922 1.13805711375033 O -2.89716342107566 -1.73419277161778 -0.95778751699259 C -3.57637699279020 -2.13118150363390 0.25490084450601 C -5.02719922987780 -1.62783187760197 0.27490689709726 C -3.54439783424143 -3.65830504658338 0.28065304905302 H -3.02872466836174 -1.70387612287364 1.12085104782136 C -5.77988846471228 -2.18401342742432 1.48773216975575 H -5.51231127763789 -1.92652618829742 -0.67770396513643 C -4.27524687584554 -4.21521890380705 1.50601592177233 H -2.48820836738018 -3.98496721699014 0.25812752794203 H -4.02424533567785 -4.03222435029584 -0.65032150841147 C -5.72614035949255 -3.71649109835125 1.54720033553585 H -5.32197490990314 -1.75428085436306 2.40590496720236 H -6.82670408675719 -1.81885539607762 1.45096657595595 H -4.23976887464932 -5.32433804975166 1.49439776686673 H -3.74341249098710 -3.89371057172455 2.42939046884636 H -6.24238634774551 -4.07412103238394 2.46236672276205 H -6.28481129825122 -4.13995492334758 0.68305961831922 H 6.00810785602454 5.11326243591832 0.09090164210747 H 1.91375497192130 0.56965742675878 6.21117300080261 H 2.89639890020870 -0.18533686121315 4.93976016397993 H 5.09917823311977 -2.28405885620082 -3.81964416718339 H 5.05659951486508 -2.12243032706297 -2.05099871578702 H -0.60455583409002 -5.95377020897902 1.37853017268590 C -2.22904032821500 -0.56570230640993 -0.94858691797847 O -1.66647614227835 -0.41315460084669 -2.15173522171297 O -2.16219086806231 0.21282246780059 -0.00960834450787 O 1.18574563525835 0.02133524883372 -3.05978871567175 C 0.03000858093232 0.63200596613036 -3.51268232122446 H -0.48674352601768 -0.02970580804099 -4.26111468177378 C -1.00481737207158 0.86094095554909 -2.39482600416910 C 0.31255382716738 1.99129106214402 -4.22642760609685 H -0.37423292438814 2.12297640624654 -5.09215225055060 H 1.33822186044640 1.92640726034690 -4.64383228428087 H 0.79575418383096 3.01688053579903 -2.38392010273793 H 0.51098025800808 4.12471379246378 -3.73958714593311 H -1.36308504186993 3.83081271680743 -1.84906738081380 H -1.87525016046331 3.96376049296719 -3.55120093838104 H -2.82516493361774 1.96464520873154 -1.97942532720175 H -2.50685829987201 1.67574300314099 -3.70355336699210 C -2.02255680569862 1.94558300105212 -2.74101878285564 C -1.32191023305256 3.32274677590544 -2.83285788480253 C 0.15251939276572 3.18196270443579 -3.27556571511516 H -0.46725483623639 1.13877178425649 -1.46726672174807 I 4.12542779968737 -1.07788519486712 1.45780601349985 H 0.73341063465905 2.32652809797750 0.09142691320896 O -0.18840675169023 2.81573369452999 0.22716094683781 O -0.22278120526587 1.46874166407107 2.02634072089074 C -0.77041630331629 2.32039687239315 1.29663278147681 C -2.13248945054090 2.85485171271727 1.61971356396029 H -2.84790094740371 2.02245204004320 1.46931958953637 H -2.17331047301657 3.14692287298198 2.68686186566570 H -2.40678761265752 3.70973426875656 0.97755106551533 *