# Coordinates from ORCA-job IRC_TS2_ZnMgI_BP86-D3BJ_def2-SVP_IRC_F ! RKS BP86 D3BJ def2-SVP def2/J SlowConv TightSCF Grid6 TightOpt Freq %scf MaxIter 2000 end %maxcore 1900 %pal nprocs 16 end %freq Temp 393.15 end %method SpecialGridAtoms 53 # (53 is here the atomic number for iodine) SpecialGridIntAcc 7 end * xyz 0 1 Zn 2.70325130229452 -0.57179287538614 0.25921577310016 Mg -0.14261718967941 0.45486553415940 -0.24221134498821 O 1.63500032598834 1.15571732997841 0.46385756815918 C 2.06824249116799 2.39972271079713 0.65958926403814 C 3.22397593554355 2.63301940400841 1.46222664587225 C 3.90299147139015 1.46532306543973 2.11654343243329 H 4.76187816713072 1.83683175714019 2.71568794976499 H 3.21310407867630 0.94345770914882 2.81627908669794 N 4.37892211762805 0.45698743840605 1.12454723732269 H 4.70274219620928 0.97479316608931 0.29194165009578 C 5.53697005512482 -0.30749539665111 1.64967750484258 H 5.36546374592830 -0.46218080993641 2.73547895568814 H 6.45747911511389 0.31025049449584 1.55913315530059 C 4.67796117671213 -2.68723164487860 1.43217812117137 H 5.04507576133861 -3.72696900314125 1.28120983923270 H 4.48905170012375 -2.57272926486196 2.52045425280048 N 3.37992623303807 -2.52918873066432 0.73704967210940 H 3.49729717942610 -2.90370402173228 -0.21893851499493 C 2.30649158732490 -3.32999368731886 1.39131879096227 H 1.91329805546670 -2.73486300039043 2.24356718974677 H 2.73695275323843 -4.26706493348055 1.80566666919109 C 1.22462183633001 -3.66693551213218 0.40865729260161 C 0.47033480095059 -2.60344685794904 -0.16860601502868 O 0.71127524699903 -1.34187344601181 0.21134395392422 C -0.53986215053129 -2.93652455356715 -1.11969322755698 C -1.42641318402669 -1.88405958540240 -1.72880807255235 H -2.21951001078595 -1.60055528904403 -1.00189234845287 H -1.94677062682352 -2.33108694301796 -2.60587895832154 N -0.70351260744447 -0.65419154186318 -2.13583520283830 H 0.24400642088247 -0.92634851367543 -2.45818581207409 C -1.38198590038009 -0.01537241666545 -3.28179737633600 H -2.42388477881922 0.22468963288574 -2.97660101882874 H -1.46724840335549 -0.74405358141483 -4.12307986473496 C -0.73015520840956 2.41392395983295 -2.78343380139848 H -0.45957251223186 3.36146885233213 -3.30814815641183 H -1.76507518650961 2.55332663798337 -2.40285833242953 N 0.15645575319546 2.20851034161582 -1.62547839486186 H 1.11809843592312 2.07990580670517 -1.98249358057384 C 0.14409520276870 3.38549971515290 -0.72851855677450 H -0.75228105859658 3.30172633721286 -0.07251685237149 H 0.00076346046046 4.31978577443148 -1.31841255578582 C 1.40373329476573 3.52974034237997 0.08843815584019 C 1.91747618339577 4.82151424195667 0.30669241984329 H 1.39880231236716 5.67643534591407 -0.15765828461988 C 3.70646704014128 3.93778802172095 1.66122158402475 H 4.60452484347002 4.08137452657877 2.28361424141372 C 0.97482371987806 -5.00301851734959 0.05257858260001 H 1.57741590120578 -5.79867368820668 0.51983128156514 C -0.76194076842984 -4.28522773227245 -1.45804918850180 H -1.54286770226277 -4.51706404720401 -2.20086230693704 O -3.33012297568021 -1.17696722055514 0.93409731664877 C -2.98226463645481 -1.56049317787688 2.20314465512717 O -3.45812430825910 -1.06738335430572 3.20821306129816 C -1.91653670446395 -2.62207047370060 2.16499072268446 H -1.88884723678546 -3.16849349077536 3.12458668800354 H -0.94414584967631 -2.10735492527433 2.01550900057527 H -2.05613010575576 -3.32061068248087 1.31953743521417 C 5.72911435650039 -1.67043037520078 0.99197136933109 C -0.68836009437560 1.25080183810555 -3.76917622973073 C 3.06110264549596 5.04291470617374 1.08783128640073 C -0.02242828672226 -5.32641428299297 -0.87865824999805 O -1.98367868147744 1.13692023862947 0.29258755141099 C -3.32078843748479 0.96354821007212 -0.15596308604240 C -4.10517007311050 0.03966759343213 0.78642395417899 C -4.06043494279492 2.28173646716308 -0.38634115836555 H -3.21362113038180 0.43608613209880 -1.12888487066642 C -5.49053343490519 -0.25649549062319 0.21899587272584 H -4.18759829835289 0.50653398569331 1.78787235422622 C -5.45725393428707 2.00371873058831 -0.95260528927871 H -3.45961504757153 2.90866320228193 -1.07881459988411 H -4.11400926171945 2.82562181918883 0.57828509063260 C -6.25034335772526 1.05634720645771 -0.03760819716059 H -5.37639972132764 -0.82420837224754 -0.73122465808236 H -6.04552549011478 -0.90766412773942 0.92483679641852 H -6.00670127954385 2.95665825464978 -1.09680846241882 H -5.35657211925663 1.54013042350941 -1.96056707812336 H -7.24487215697938 0.83580617815120 -0.47720816593690 H -6.43854672261399 1.56271153926736 0.93488689187063 H 3.44545237270475 6.06182043691388 1.24204151127578 H 6.72650759755728 -2.05389505066696 1.29015173648154 H 5.75059937188790 -1.58030252756939 -0.11663214677275 H -1.18434382230314 1.57040834007120 -4.70910459758636 H 0.36765551311667 1.02434102397250 -4.04027050293491 H -0.21426868881518 -6.37304184981138 -1.15758063591821 C -1.70721103392205 1.52051974677367 1.77429411642140 O -2.53292199677144 2.24201460367780 2.30776567322742 O -0.61709121418477 0.98909510220072 2.05311713678389 I 3.12297231026505 -0.43209736464792 -2.38993775515375 *