! PBE0 D4 DLU-X2C x2c-SV(P)all x2c/J Opt Freq UNO NormalPrint CPCM(acetonitrile) %pal nprocs=20 end %maxcore 1000 %shark printlevel=1 end %basis newgto Ir "x2c-TZVPall" end end %scf maxiter 300 autotrahiter 100 end %geom maxiter 200 end * xyz 1 3 C -1.491833946 2.683803996 -0.258127200 H -0.615993544 3.042381656 -0.343197679 C -2.579397275 3.553284463 -0.226943950 C -3.832869507 2.998887078 -0.109649055 C -3.984884038 1.625184824 -0.002863978 H -4.848723482 1.246664361 0.100530369 C -2.860505619 0.805114673 -0.050108865 C -2.937515156 -0.663519686 0.071998748 C -4.099933494 -1.370071134 0.195259161 H -4.930529944 -0.918140213 0.281651813 C -4.053047034 -2.726397452 0.195035340 C -2.806014665 -3.417143452 0.140928109 C -1.704310450 -2.600391400 0.049333207 H -0.858848232 -3.030768062 0.014730400 C 1.405267410 1.395683446 -0.154170792 C 2.059152861 2.072602141 0.883934721 H 1.875569842 1.820916433 1.781090590 C 2.981103243 3.115259503 0.635177722 H 3.408273949 3.569089875 1.356213397 C 3.255627179 3.466301479 -0.692665931 H 3.854920409 4.177176230 -0.886859814 C 2.656136522 2.775344785 -1.705140720 H 2.883202049 2.995712422 -2.602054959 C 1.728036370 1.765879869 -1.488336805 C 1.078238555 0.934389205 -2.484782958 C 1.291477357 1.148917752 -3.869158812 H 1.817694701 1.874365981 -4.187564269 C 0.695844345 0.249497152 -4.733108041 H 0.836752243 0.334359884 -5.668309560 C -0.120265911 -0.794036674 -4.237569275 H -0.526711773 -1.420307204 -4.823261387 C -0.303685910 -0.866833687 -2.866592593 H -0.823953878 -1.577449341 -2.508201593 C 1.439190129 -1.351671005 0.337477499 C 2.201109265 -2.085916449 -0.570857088 H 2.006777363 -1.999717597 -1.496502007 C 3.216313194 -2.922736191 -0.194957880 H 3.698941202 -3.416509160 -0.848660199 C 3.538249218 -3.044949881 1.157343064 H 4.239450989 -3.630935695 1.422492670 C 2.851424825 -2.328931299 2.107894823 H 3.096903350 -2.392738043 3.024746845 C 1.786066273 -1.498207483 1.716813869 C 0.969363867 -0.733023612 2.638519983 C 1.115927564 -0.712087467 4.001876766 H 1.803793804 -1.221574679 4.416361835 C 0.262278414 0.056239375 4.772418584 H 0.351187274 0.065302507 5.718346119 C -0.709360292 0.795058103 4.169666103 H -1.307639051 1.325388240 4.680968497 C -0.795658644 0.753197075 2.799396873 H -1.455718291 1.287796969 2.370639364 Ir 0.000000000 0.000000000 0.000000000 N -1.644212475 1.367892385 -0.171213720 N -1.693133243 -1.278598011 0.004169692 N 0.224269203 0.021591313 -2.041485492 N 0.000000000 0.000000000 2.040966104 H -2.443713438 4.622726055 -0.292400635 H -2.733496365 -4.494324329 0.169606574 C -5.076117952 3.907629962 -0.098709499 C -5.365932006 -3.529419587 0.250609598 C -5.098997155 -5.045043267 0.193770812 H -5.734075499 -5.588903044 0.902290744 H -5.298978941 -5.448227210 -0.805507696 H -4.056444737 -5.276111450 0.440348633 C -6.289438090 -3.176538298 -0.930157656 H -5.717420708 -3.024612656 -1.852558419 H -7.016538093 -3.974213281 -1.120283272 H -6.852207457 -2.256489233 -0.735455242 C -5.184274759 4.725490978 -1.399096158 H -4.225479761 4.761496132 -1.928741544 H -5.922976898 4.291995639 -2.082842079 H -5.488438931 5.758714921 -1.196510099 C -6.370587921 3.085164651 0.040926850 H -7.089009565 3.334777594 -0.748168946 H -6.169111396 2.009865732 -0.024242062 H -6.859849828 3.271539437 1.003733111 C -5.031437640 4.904815591 1.073990161 H -5.941985536 5.513347200 1.115224409 H -4.936984730 4.386594792 2.035048637 H -4.180611689 5.589629503 0.983249996 C -6.143368893 -3.243783274 1.548917645 H -7.095156614 -2.741488868 1.341772965 H -6.369632898 -4.169387071 2.090369170 H -5.569627488 -2.598444554 2.223800899 *