89 scf done: -2450.133687 Ir -1.554636 -0.363251 1.955316 N -2.638554 -2.111971 1.976925 C -3.227792 -2.347602 3.160269 C -2.959305 -1.457551 4.238222 C -2.102061 -0.373906 3.885589 C -1.740187 0.515914 4.898857 H -1.087846 1.355185 4.678873 C -2.200881 0.349641 6.205963 C -3.053884 -0.713251 6.531616 H -3.417330 -0.829404 7.548788 C -3.437650 -1.614211 5.554955 H -4.103211 -2.438192 5.803074 C -4.397848 0.309695 1.108420 H -4.575802 -0.748694 0.939740 C -5.433431 1.215913 0.881149 H -6.397176 0.855469 0.531791 C -5.243982 2.587814 1.108844 H -6.060601 3.283447 0.936155 C -4.023117 3.059383 1.554092 H -3.875917 4.122477 1.729913 C -2.969015 2.146194 1.766542 C -1.649541 2.469354 2.156897 H -1.901575 1.057786 6.973581 S -4.176096 -3.813465 3.188118 C -2.913800 -3.083730 1.031216 C -2.477591 -3.091673 -0.296913 C -3.738579 -4.109477 1.516036 C -2.831865 -4.145673 -1.151738 H -1.891731 -2.232337 -0.599723 C -4.115267 -5.155568 0.687833 C -3.656151 -5.168411 -0.624852 H -4.759150 -5.951722 1.048779 H -3.974312 -6.006064 -1.238435 C -2.371104 -4.220494 -2.620563 C -3.148243 0.749285 1.548852 N -0.739170 1.463427 2.215647 S -0.976619 4.042692 2.504665 C 0.532315 1.916340 2.516451 C 1.684490 1.135574 2.639094 C 0.602391 3.304353 2.709304 C 2.921900 1.720823 2.939566 H 1.543163 0.075603 2.490132 C 1.810210 3.910606 3.016190 C 2.952058 3.122402 3.125838 H 1.873663 4.983903 3.167296 H 3.876684 3.639480 3.364302 C 4.222229 0.903555 3.069329 C 0.453983 -2.450316 3.261577 C 0.796626 -2.000017 1.000366 C 1.399651 -3.461331 3.255172 H -0.100427 -2.179709 4.155448 C 1.745288 -3.021677 0.919389 C 2.051630 -3.752454 2.056972 H 1.610951 -4.011072 4.165471 H 2.224464 -3.247512 -0.026084 H 2.788222 -4.548700 2.010387 C 0.391654 -1.107112 -0.116666 O -0.708304 -0.405135 0.083502 N 0.166722 -1.740786 2.162556 C 1.118873 -0.975846 -1.257306 H 2.034768 -1.550068 -1.365386 C 0.740797 -0.059642 -2.372467 H -0.199703 0.450976 -2.156479 H 1.521493 0.695066 -2.533121 H 0.634919 -0.612630 -3.314634 C 5.251608 1.405262 2.033848 H 5.533167 2.463102 2.217690 H 6.183196 0.800355 2.079078 H 4.834510 1.328233 1.006292 C 4.797667 1.074148 4.491395 H 5.715173 0.460038 4.621514 H 5.071789 2.130229 4.696039 H 4.051763 0.753516 5.250709 C 4.008595 -0.610063 2.824434 H 3.299498 -1.035136 3.567103 H 3.619902 -0.793156 1.799380 H 4.966457 -1.165605 2.922524 C -1.454439 -3.040851 -3.023286 H -1.983707 -2.069339 -2.916392 H -0.536017 -3.030175 -2.398770 H -1.136316 -3.131454 -4.084649 C -1.577999 -5.526120 -2.847490 H -2.211112 -6.423090 -2.684879 H -1.192335 -5.577293 -3.888889 H -0.712641 -5.578225 -2.151602 C -3.604112 -4.199649 -3.548545 H -3.294040 -4.214086 -4.616033 H -4.256402 -5.081697 -3.378467 H -4.205273 -3.281593 -3.371388