%nprocshared=24 %mem=115GB %chk=B-Br_t_optoss_solv_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) guess=(read,mix) B Br opt in solvent triplet - sp oss 0 1 Ni -2.57127500 0.36627000 0.12113500 Fe -1.97045700 3.56454700 -2.60070500 P -1.77213600 2.44209800 0.64783900 P -2.47342100 0.21508800 -2.13618700 C -1.27358000 3.60903600 -0.66318800 C -2.77422000 1.73993300 -3.07542200 C -3.65002200 -0.97994700 -2.88797700 C -4.11766300 -2.02704500 -2.07997800 H -3.78075700 -2.10273400 -1.04880300 C -5.03728800 -2.94835600 -2.58559700 H -5.40222300 -3.74807100 -1.94751600 C -5.49833200 -2.82872700 -3.89876600 H -6.22009300 -3.54122700 -4.28932700 C -5.04102000 -1.78284900 -4.70655200 H -5.40694200 -1.68070300 -5.72494400 C -4.12419400 -0.85888900 -4.20379100 H -3.79541100 -0.03211700 -4.82678400 C -0.80543800 -0.32600400 -2.69595000 C -0.55341200 -0.80166000 -3.99153600 H -1.36780100 -0.89954700 -4.70341400 C 0.74066500 -1.16356800 -4.36904200 H 0.92569300 -1.53191800 -5.37465300 C 1.79376700 -1.06057000 -3.45542900 H 2.79979700 -1.34586600 -3.75130300 C 1.54850600 -0.60554300 -2.15790900 H 2.35964700 -0.53851800 -1.43786300 C 0.25397600 -0.24524400 -1.77830600 H 0.05902200 0.09234200 -0.76300100 C -3.81729900 2.67015100 -2.74410300 H -4.51824700 2.56735700 -1.92794300 C -3.74776300 3.75804000 -3.65762200 H -4.37707300 4.63782200 -3.63701400 C -2.66434100 3.51834800 -4.55550100 H -2.32077000 4.18888700 -5.33290400 C -2.06387300 2.27430400 -4.20384200 H -1.19070700 1.83222600 -4.66363700 C -0.19531000 3.38185700 -1.58650900 H 0.43246700 2.50190900 -1.62022500 C -0.12536700 4.49434700 -2.47349200 H 0.55860700 4.59629000 -3.30620100 C -1.16032700 5.41040100 -2.11807400 H -1.40180600 6.33078400 -2.63408100 C -1.86644300 4.87083400 -1.00332600 H -2.72681400 5.30984100 -0.51780700 C -2.97148300 3.42288600 1.64097900 C -2.61903400 4.62296700 2.27874800 H -1.60329500 5.00032500 2.20316000 C -3.56714800 5.33103300 3.01639500 H -3.28620300 6.25874700 3.50788200 C -4.87380600 4.84472100 3.13041000 H -5.60940900 5.39521600 3.71084300 C -5.22868900 3.64765900 2.50679500 H -6.23870700 3.25881200 2.60434400 C -4.28097500 2.93889700 1.76434000 H -4.55246900 2.00220800 1.28650800 C -0.25695000 2.36275100 1.69447500 C -0.06918200 1.21806300 2.48553900 H -0.79903800 0.41296300 2.44937500 C 1.05176200 1.10893000 3.31068500 H 1.18574000 0.21802300 3.91842800 C 1.99763900 2.13574900 3.34830600 H 2.87244400 2.04808500 3.98729400 C 1.82103000 3.27444100 2.55734600 H 2.55769800 4.07343900 2.57906900 C 0.70090000 3.38884400 1.73284400 H 0.57906700 4.27183700 1.11237200 C -6.96996000 -1.26595500 -0.05165900 H -6.54441300 -2.09562200 0.50365200 H -7.93805400 -1.40220300 -0.52446500 C -6.34006400 0.08215900 0.03679400 H -5.24476000 -0.04351600 0.03826900 H -6.55689600 0.53949700 1.01973100 C -6.73162800 1.05203100 -1.06003600 C -6.78969000 0.63165800 -2.39744800 C -6.99856700 2.39811600 -0.77302100 C -7.10449900 1.53122800 -3.41650100 H -6.57791900 -0.40578800 -2.63706900 C -7.31415000 3.30226000 -1.79113800 H -6.95604300 2.74411400 0.25669200 C -7.36976400 2.87069700 -3.11827300 H -7.13547800 1.18509900 -4.44646700 H -7.52045300 4.34102300 -1.54473500 H -7.61556400 3.57069200 -3.91268800 Br -3.08614100 -1.26866500 1.75594800 Ni Fe Br P C H 0 6-311+G(d,p) ****