%nproc=12 %mem=20GB #p wb97xd genecp 6d scrf=(smd,solvent=methanol) nosymm CPHF=(maxinv=12000,conver=7) freq=noraman asdasfh 0 2 Ir -1.502085 -0.495157 2.017125 N -2.652611 -2.203567 2.071141 C -3.156872 -2.474518 3.258806 C -2.853896 -1.575259 4.346598 C -2.059864 -0.474628 3.931823 C -1.737102 0.457266 4.934577 H -1.141017 1.331409 4.686635 C -2.162323 0.289601 6.247375 C -2.938089 -0.814530 6.624699 H -3.263541 -0.932497 7.653784 C -3.288489 -1.751306 5.667210 H -3.894460 -2.612459 5.942818 C -4.345079 0.342219 1.199602 H -4.690285 -0.671224 1.387696 C -5.242347 1.270972 0.682726 H -6.268488 0.971197 0.483950 C -4.847485 2.586272 0.411214 H -5.557282 3.300143 0.004430 C -3.541877 2.969113 0.673720 H -3.222727 3.990112 0.474064 C -2.647351 2.029058 1.198377 C -1.287509 2.316526 1.590711 H -1.890743 1.030417 6.995523 S -4.166695 -3.888511 3.307799 C -3.052187 -3.119564 1.101179 C -2.693861 -3.091175 -0.245907 C -3.892466 -4.120623 1.597864 C -3.171791 -4.073462 -1.123092 H -2.047471 -2.272917 -0.552416 C -4.386227 -5.104757 0.750056 C -4.025133 -5.072997 -0.590584 H -5.044419 -5.885178 1.118852 H -4.444031 -5.869175 -1.196818 C -2.736373 -4.038773 -2.600139 C -3.012687 0.687992 1.465468 N -0.564126 1.334462 2.090230 S -0.515114 3.873993 1.631580 C 0.646023 1.781019 2.614791 C 1.565595 1.007234 3.323686 C 0.850986 3.153375 2.444528 C 2.714910 1.593989 3.865311 H 1.312009 -0.039018 3.424644 C 1.995953 3.760569 2.944975 C 2.903580 2.981709 3.647099 H 2.172295 4.823080 2.811517 H 3.773342 3.497186 4.042997 C 3.745378 0.806528 4.698004 C 0.571196 -2.494857 3.250603 C 0.891073 -1.982414 0.992416 C 1.628026 -3.385165 3.262097 H -0.023628 -2.301545 4.138645 C 1.983515 -2.858603 0.948816 C 2.354904 -3.558228 2.082476 H 1.877293 -3.920662 4.171495 H 2.524520 -2.997592 0.021190 H 3.197282 -4.242739 2.049153 C 0.343883 -1.243221 -0.180388 O -0.799819 -0.633096 0.005611 N 0.220812 -1.803773 2.153482 C 0.986492 -1.232874 -1.388402 H 1.894584 -1.809905 -1.525729 C 0.372996 -0.594815 -2.597452 H -0.350816 0.168510 -2.299693 H 1.132472 -0.135184 -3.238992 H -0.158047 -1.331475 -3.216108 C 2.734103 0.776606 -0.964350 Cl 1.675834 2.144606 -0.872800 Cl 3.563287 0.388259 0.510956 Cl 3.746221 0.730972 -2.383221 C 5.148475 0.942743 4.065917 H 5.501492 1.994631 4.070192 H 5.894518 0.343137 4.631345 H 5.138210 0.581321 3.016069 C 3.774864 1.369030 6.134432 H 4.486301 0.795820 6.767790 H 4.095444 2.432054 6.146562 H 2.765460 1.304075 6.595621 C 3.417237 -0.702583 4.784238 H 2.436340 -0.869944 5.279567 H 3.399789 -1.154741 3.769485 H 4.185983 -1.241490 5.379533 C -1.208821 -4.240562 -2.681893 H -0.666749 -3.460408 -2.111432 H -0.926092 -5.228930 -2.259190 H -0.860291 -4.197104 -3.736538 C -3.113871 -2.676491 -3.224328 H -4.207211 -2.499327 -3.131347 H -2.583001 -1.836342 -2.731544 H -2.845582 -2.648592 -4.302736 C -3.405097 -5.144367 -3.451199 H -4.511852 -5.043348 -3.429759 H -3.080407 -5.074657 -4.512296 H -3.122516 -6.154849 -3.084610 -Ir 0 lanl2dz F 1 1.0 0.9380000 1.0000000 **** C H N S O Cl 6-31+g(d) ****** -Ir 0 lanl2dz