%chk=NHETS7.chk %nproc=24 %mem=48GB # M06L/def2TZVP/W06 empiricaldispersion=GD3 opt=(TS,calcfc,noeigentest,maxstep=15) temperature=388.15 freq=noraman scrf=(SMD,Solvent=TetraHydroFuran) nosymm P-Arm deprotonated 0 1 Ru -0.314795000 -0.938079000 0.105923000 P -0.411041000 1.324541000 0.005648000 N -0.561201000 -3.031865000 0.897274000 O 1.604300000 -1.088955000 -2.183649000 C -3.014251000 -0.317937000 4.095313000 N -1.698673000 -0.655578000 1.709867000 C -1.869016000 1.672209000 1.087601000 H -1.809894000 2.647758000 1.571958000 C -2.108035000 0.578053000 2.073509000 C -2.762332000 0.772558000 3.277692000 H -3.067380000 1.769537000 3.564659000 C -2.640808000 -1.583282000 3.681565000 H -2.839952000 -2.456618000 4.287629000 C -1.989781000 -1.725781000 2.465650000 C -1.644599000 -3.062725000 1.899937000 H -2.551778000 -3.458353000 1.434152000 H -1.402604000 -3.746617000 2.717836000 C 1.011887000 2.188588000 0.899080000 C 2.330829000 1.651269000 0.345397000 H 3.161838000 2.092454000 0.901018000 H 2.475549000 1.896088000 -0.706376000 H 2.400300000 0.566260000 0.447259000 C 0.902330000 1.790131000 2.372937000 H 0.069548000 2.287694000 2.871196000 H 1.814096000 2.093194000 2.892372000 H 0.795834000 0.715104000 2.522042000 C 0.991172000 3.709695000 0.823581000 H 1.170873000 4.088744000 -0.180745000 H 1.785756000 4.103903000 1.461963000 H 0.051496000 4.126924000 1.187718000 C -0.840366000 2.219625000 -1.596397000 C -1.819529000 1.337558000 -2.371935000 H -1.352050000 0.416859000 -2.716666000 H -2.168629000 1.886874000 -3.248985000 H -2.698095000 1.066761000 -1.784427000 C -1.511009000 3.573795000 -1.365969000 H -2.464695000 3.476818000 -0.847839000 H -1.722832000 4.026734000 -2.337012000 H -0.894336000 4.275761000 -0.812594000 C 0.415869000 2.396474000 -2.445573000 H 1.109241000 3.122205000 -2.024046000 H 0.129351000 2.760501000 -3.434620000 H 0.949046000 1.456772000 -2.588546000 H 0.316006000 -3.092690000 1.462642000 C -0.533839000 -4.272425000 0.037083000 C -0.656245000 -5.517275000 0.915758000 H 0.090721000 -5.505474000 1.711582000 H -0.485204000 -6.412154000 0.318630000 H -1.640473000 -5.616454000 1.372635000 C 0.816517000 -4.309489000 -0.659887000 H 0.925897000 -3.495572000 -1.371754000 H 0.921496000 -5.244052000 -1.210103000 H 1.633904000 -4.247972000 0.060170000 C -1.652146000 -4.219202000 -0.987349000 H -2.635684000 -4.133127000 -0.523609000 H -1.655505000 -5.131063000 -1.584673000 H -1.518964000 -3.371217000 -1.659795000 C 0.872304000 -1.060138000 -1.278230000 H -3.510394000 -0.180456000 5.047246000 H -1.482864000 -0.996647000 -0.940164000 H -2.738812000 1.711149000 0.424424000 O 1.725215371 -2.822719516 2.665704532 C 1.877603955 -1.575853540 2.595255908 H 0.842503038 -0.966746738 1.378023393 C 3.202723594 -1.096389263 2.052787522 H 3.932654334 -1.499886917 2.768505721 H 3.283020233 -0.001250069 2.070228358 O 3.399554868 -1.610777831 0.751186413 H 4.286015419 -1.369200119 0.466567839 O 1.461284827 -0.894649460 3.696273340 H 0.497275881 -0.810516627 3.646239018 O 3.161649324 -4.407589429 3.601073594 O 2.066704943 -1.177185972 5.896769037 H 2.313369711 -0.963689717 4.974871773 H 2.912582499 -1.054468409 6.369801651 O 5.968530010 -3.919072279 4.407055965 H 4.105871753 -4.328254470 3.811979765 H 5.660053754 -4.044249770 5.333423233 O 4.716454523 -1.100638558 6.948112111 H 5.207103091 -0.953265872 6.123066896 H 4.820882833 -2.055978909 7.098631507 O 2.305181614 -3.969736169 5.926970012 H 2.562994595 -4.244233494 5.017590971 H 2.113596430 -3.009021952 5.863338241 O 4.782818339 -3.939640212 6.868878524 H 3.817534568 -4.024087209 6.618259246 H 4.940817238 -4.569564126 7.578674742 O 5.825442990 -1.179374779 4.297281944 H 6.505212288 -0.700152345 3.813134331 H 6.051790069 -2.129573180 4.218278088 H 3.070847679 -3.982331465 2.712480860 H 6.738317957 -4.488950840 4.306108989