%nprocshared=12 %mem=20GB #p freq=noraman oniom(wb97xd/genecp:uff) nosymm geom=connectivity 6d cphf=(maxinv=12000,conver=7) opt=maxstep=15 asdasfh 0 2 Ir 0 -1.57166900 -0.64983000 2.06642200 H N 0 -2.60693700 -2.43912700 1.98334400 H C 0 -2.71825000 -3.03993900 3.15185800 H C 0 -2.27112400 -2.32725700 4.33186700 H C 0 -1.72742100 -1.05454400 4.02618500 H C 0 -1.31966500 -0.27467300 5.12057300 H H 0 -0.90213900 0.71656500 4.95512300 H C 0 -1.43379700 -0.74361300 6.42817600 H C 0 -1.96360300 -2.01153300 6.69594800 H H 0 -2.04838300 -2.36750300 7.71874500 H C 0 -2.38664300 -2.80938600 5.64174800 H H 0 -2.80784600 -3.79234100 5.84323800 H C 0 -4.52693700 0.14733200 2.04973500 H H 0 -4.79135600 -0.90414800 1.96185100 H C 0 -5.54420500 1.09848600 2.06075100 H H 0 -6.57998200 0.77565700 1.98150000 H C 0 -5.25711400 2.46527600 2.17268300 H H 0 -6.05949600 3.19733800 2.17913200 H C 0 -3.93594500 2.87596100 2.27668500 H H 0 -3.70334700 3.93538800 2.36654800 H C 0 -2.91869700 1.91314000 2.26457300 H C 0 -1.50480000 2.19947600 2.36858100 H H 0 -1.10838900 -0.11506000 7.25417400 H S 0 -3.43707900 -4.61634200 3.08810500 H C 0 -3.13784700 -3.19763100 0.94293800 H C 0 -3.24301600 -2.82187200 -0.39936800 H C 0 -3.61988800 -4.44596600 1.35868200 H C 0 -3.78177600 -3.70965800 -1.32095400 H H 0 -2.90380800 -1.84411700 -0.71610700 H C 0 -4.16671400 -5.35020700 0.44779000 H C 0 -4.23170500 -4.97315300 -0.88489300 H H 0 -4.53401700 -6.31983100 0.77060400 H H 0 -4.64737200 -5.66793500 -1.61104800 H C 0 -3.86639800 -3.33935500 -2.77896500 L H 28 C 0 -3.17511300 0.52215100 2.14325200 H N 0 -0.67532300 1.17637000 2.33403800 H S 0 -0.73428500 3.74047600 2.57176300 H C 0 0.65245000 1.55317700 2.49766800 H C 0 1.75189400 0.69314000 2.55910900 H C 0 0.82031600 2.93739800 2.63615400 H C 0 3.02121400 1.22945200 2.74748400 H H 0 1.59529700 -0.37727000 2.46796200 H C 0 2.08705300 3.49051700 2.81838300 H C 0 3.17180200 2.62618100 2.86949600 H H 0 2.22498300 4.56177800 2.92869900 H H 0 4.16642300 3.03969900 3.01778000 H C 0 4.23254700 0.33465200 2.80517800 L H 41 C 0 -1.71501900 0.40595900 -0.87841100 H C 0 -0.15727000 -1.31745900 -0.48473600 H C 0 -1.44313300 0.43053800 -2.23419100 H H 0 -2.45296100 1.07504500 -0.44495300 H C 0 0.12895700 -1.35805100 -1.87829200 H C 0 -0.50824900 -0.49508300 -2.73784700 H H 0 -1.95670900 1.13411700 -2.88014400 H H 0 0.84915900 -2.06751300 -2.26946700 H H 0 -0.28808800 -0.52864100 -3.80125200 H C 0 0.46895300 -2.10554900 0.51698900 H O 0 0.14601600 -1.94558100 1.76331900 H C 0 1.58662800 -3.08677700 0.22373000 H C 0 2.78868800 -2.80565300 1.13215700 H H 0 2.54019000 -2.92920300 2.18893800 H H 0 3.63804600 -3.45011300 0.88996800 H H 0 3.09843000 -1.76889300 0.97123200 H N 0 -1.12663800 -0.44599900 -0.02800800 H H 0 1.91850300 -2.96178600 -0.81000400 H C 0 1.10958600 -4.56267300 0.28520400 H Cl 0 0.62191900 -5.07775800 1.92968100 H Cl 0 -0.28690700 -4.81486800 -0.81504100 H Cl 0 2.43590500 -5.65679000 -0.26755400 H C 0 3.84832293 -1.10700751 3.18674022 L H 0 3.20835144 -1.09052500 4.04409943 L H 0 3.33621086 -1.56815571 2.36821499 L H 0 4.73344577 -1.66401391 3.41301755 L C 0 4.94075022 0.28556020 1.43856240 L H 0 5.03940308 1.27844300 1.05210237 L H 0 5.91117635 -0.14984096 1.55517702 L H 0 4.36373428 -0.30603069 0.75887658 L C 0 5.25521172 0.85204533 3.83379893 L H 0 6.01624005 0.11464984 3.98206818 L H 0 5.69965947 1.75543350 3.47150622 L H 0 4.76028806 1.04554007 4.76251329 L C 0 -2.96330118 -4.25354196 -3.62765713 L H 0 -3.45442330 -5.19052499 -3.78816215 L H 0 -2.76867660 -3.78673118 -4.57058288 L H 0 -2.03932749 -4.41855128 -3.11390179 L C 0 -3.41868322 -1.88433790 -3.01150899 L H 0 -4.01544266 -1.22764955 -2.41356369 L H 0 -2.38963007 -1.77971363 -2.73764156 L H 0 -3.53990252 -1.63469750 -4.04489447 L C 0 -5.30236418 -3.49442074 -3.31333917 L H 0 -5.36089299 -3.08864000 -4.30167937 L H 0 -5.56383252 -4.53169896 -3.33759214 L H 0 -5.98008338 -2.97066368 -2.67203174 L 1 2 3 2.0 25 1.0 3 4 1.0 24 1.0 4 5 1.5 11 1.5 5 6 1.5 6 7 1.0 8 1.5 7 8 9 1.5 23 1.0 9 10 1.0 11 1.5 10 11 12 1.0 12 13 14 1.0 15 1.5 35 1.5 14 15 16 1.0 17 1.5 16 17 18 1.0 19 1.5 18 19 20 1.0 21 1.5 20 21 22 1.5 35 1.5 22 36 2.0 37 1.0 23 24 27 1.0 25 26 1.5 27 1.5 26 28 1.5 29 1.0 27 30 1.5 28 31 1.5 34 1.0 29 30 31 1.5 32 1.0 31 33 1.0 32 33 34 82 1.0 86 1.0 90 1.0 35 36 38 1.0 37 40 1.0 38 39 1.5 40 1.5 39 41 1.5 42 1.0 40 43 1.5 41 44 1.5 47 1.0 42 43 44 1.5 45 1.0 44 46 1.0 45 46 47 70 1.0 74 1.0 78 1.0 48 50 2.0 51 1.0 64 1.5 49 52 1.5 57 1.5 64 1.5 50 53 1.5 54 1.0 51 52 53 2.0 55 1.0 53 56 1.0 54 55 56 57 58 1.5 59 1.0 58 59 60 1.0 65 1.0 60 61 1.0 62 1.0 63 1.0 61 62 63 64 65 66 67 1.0 68 1.0 69 1.0 67 68 69 70 71 1.0 72 1.0 73 1.0 71 72 73 74 75 1.0 76 1.0 77 1.0 75 76 77 78 79 1.0 80 1.0 81 1.0 79 80 81 82 83 1.0 84 1.0 85 1.0 83 84 85 86 87 1.0 88 1.0 89 1.0 87 88 89 90 91 1.0 92 1.0 93 1.0 91 92 93 -Ir 0 lanl2dz F 1 1.0 0.9380000 1.0000000 **** C H N S O Cl 6-31+g(d) ****** -Ir 0 lanl2dz