%nprocshared=24 %mem=115GB %chk=NiClHdppf_styrene_i3_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) E Cl 0 1 Ni 3.24291300 1.52470800 0.39011800 Fe 5.46740300 4.26104400 -1.44673400 P 4.14717400 3.29494500 1.50659300 P 3.87956500 1.29611200 -1.78235700 C 5.57331400 3.96919300 0.58402400 C 4.22882900 2.96417800 -2.44132800 C 2.62837900 0.59348200 -2.93218400 C 2.62812300 -0.78262900 -3.21152700 H 3.41464600 -1.41701000 -2.81540800 C 1.62872200 -1.34086000 -4.00908900 H 1.64278000 -2.40683200 -4.22162000 C 0.61947700 -0.53223500 -4.53674400 H -0.15833200 -0.96667400 -5.15916800 C 0.61427200 0.83657600 -4.26106800 H -0.16968900 1.47137400 -4.66504000 C 1.60797200 1.39811500 -3.45859000 H 1.58296400 2.45791100 -3.23294800 C 5.38664600 0.33447200 -2.22469300 C 5.76554700 0.16349100 -3.56854300 H 5.15280500 0.58614700 -4.35954200 C 6.90927900 -0.56376600 -3.89438500 H 7.19335800 -0.68421900 -4.93649100 C 7.68060000 -1.14775500 -2.88397900 H 8.56744600 -1.72156900 -3.13986700 C 7.29541600 -1.00839500 -1.55086200 H 7.86519900 -1.48650400 -0.75951600 C 6.15405900 -0.27224600 -1.22446000 H 5.84037300 -0.19437300 -0.19001500 C 3.49664500 4.13195600 -2.02953300 H 2.65946500 4.11977200 -1.34609700 C 4.09518600 5.27189400 -2.63419900 H 3.79508400 6.29959400 -2.47797400 C 5.20036900 4.82886700 -3.42144200 H 5.88938500 5.46130800 -3.96609700 C 5.28564800 3.41055500 -3.30857300 H 6.05223200 2.78602600 -3.74346800 C 6.55968400 3.17616900 -0.10093900 H 6.60035700 2.09771800 -0.12430700 C 7.42705400 4.05228400 -0.81361700 H 8.24057600 3.74622200 -1.45799000 C 6.98417700 5.38997700 -0.59142100 H 7.40254000 6.28227700 -1.03839400 C 5.84902200 5.34441800 0.26839400 H 5.25840000 6.19073100 0.58772400 C 3.25469700 4.82806600 1.99473300 C 3.85317000 5.76136700 2.86116200 H 4.83456300 5.55818100 3.28064700 C 3.19230700 6.94424700 3.18663000 H 3.66288100 7.65943200 3.85623700 C 1.92563600 7.20741200 2.65350800 H 1.41043200 8.12981900 2.90889400 C 1.32346600 6.28058300 1.80273200 H 0.33475700 6.47404800 1.39543200 C 1.98184600 5.09144800 1.47314700 H 1.50469700 4.35851600 0.83082200 C 4.85190700 2.70950600 3.10900900 C 4.07621900 2.77413000 4.27720500 H 3.11894500 3.28715500 4.26372100 C 4.52390900 2.18432300 5.46079400 H 3.91061200 2.24497300 6.35590900 C 5.75061000 1.51827400 5.49464100 H 6.09786400 1.05751100 6.41533300 C 6.52847500 1.44832300 4.33620000 H 7.48745100 0.93683100 4.35318100 C 6.08149100 2.03567800 3.15164600 H 6.69534800 1.96740400 2.25973600 H 4.60467900 1.11426900 0.69372900 C 2.47246400 0.42000100 2.10350800 C 2.54683800 -0.48955400 1.07131600 H 1.55766900 0.97893000 2.26679200 H 3.20680600 0.44170100 2.90185600 H 1.68848800 -0.58162000 0.40895200 C 3.59803600 -1.51216100 0.90301400 C 3.46568600 -2.46298500 -0.12229200 C 4.73727700 -1.58209400 1.72814000 C 4.43987800 -3.43970500 -0.33220700 H 2.58989000 -2.42367700 -0.76474700 C 5.70628300 -2.56043600 1.52306600 H 4.87729100 -0.85054400 2.51848300 C 5.56709000 -3.49315700 0.48851800 H 4.31729300 -4.15825100 -1.13851600 H 6.57839200 -2.59463000 2.17169400 H 6.32820500 -4.25176800 0.32775800 Cl 1.12086200 2.19834000 -0.21352800 Ni Fe Cl P C H 0 6-311+G(d,p) ****