%chk=Ni_dcyp_PhAlkyl.chk %mem=16GB %nprocshared=8 #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) tzvp TEXT 0 1 P 6.98480600 2.34879900 5.50834900 C 5.16516300 2.47370700 5.04152400 H 4.62359900 1.62361500 5.47250700 C 6.95973700 2.50566800 7.38441500 H 6.65889300 3.54782500 7.53512400 C 8.38403000 2.36760900 7.94411500 H 8.73846100 1.34266700 7.79001500 H 9.06189000 3.01722800 7.38468900 C 5.03076000 2.42433400 3.50974500 H 5.66965700 3.20588200 3.08295400 H 5.40513900 1.47485900 3.12035300 C 5.98581200 1.60752900 8.15679800 H 4.96608400 1.72928300 7.78452800 H 6.25314500 0.55633600 8.00355600 C 7.36459900 0.52069400 5.20280500 H 7.00126800 -0.10220800 6.02349600 H 6.79228700 0.23866700 4.31778000 C 4.56814000 3.78300200 5.58417200 H 4.59919300 3.79974800 6.67536400 H 5.18939100 4.61898200 5.24570500 C 6.02618300 1.91756500 9.66038700 H 5.65361600 2.93591800 9.82264400 H 5.35043300 1.24663900 10.19953100 C 3.58568200 2.63715200 3.04669800 H 3.54317800 2.62608100 1.95332600 H 2.96537200 1.80195300 3.39390200 C 8.42761600 2.68469300 9.44203100 H 9.44422200 2.55373600 9.82513700 H 8.16666200 3.73884900 9.59237900 C 3.12551600 4.00108000 5.11484500 H 2.48206600 3.22643500 5.54944600 H 2.75896600 4.96086900 5.49159300 C 7.44627700 1.80554600 10.22404200 H 7.45532400 2.07389000 11.28459100 H 7.77508100 0.76104900 10.16196500 C 3.01400400 3.94886100 3.58965200 H 1.97222500 4.07014400 3.27818300 H 3.57296700 4.78852700 3.15975400 P 9.69871200 1.69930400 4.01430100 C 11.49830000 1.43459700 4.51500100 H 11.71636100 0.36066600 4.48485400 C 9.65330900 1.13227100 2.21768900 H 10.25807600 1.88976800 1.70708900 C 8.22297800 1.25506600 1.66828200 H 7.57348700 0.54048100 2.18528100 H 7.82991000 2.25040500 1.89061600 C 11.69765600 1.94111000 5.95424300 H 11.36905300 2.98617900 5.99791100 H 11.05915700 1.39033900 6.64842500 C 10.24110900 -0.24830200 1.89907400 H 11.27049800 -0.32528400 2.25742100 H 9.66799700 -1.02161400 2.42120800 C 8.86339500 0.27664300 4.95777700 H 9.02144900 -0.67630100 4.44835700 H 9.38758100 0.20906900 5.91223000 C 12.45245700 2.16619700 3.55902000 H 12.36419800 1.76649800 2.54659900 H 12.15349100 3.21992100 3.50665500 C 10.19405400 -0.53533700 0.39119300 H 10.85169300 0.17201000 -0.12782200 H 10.58805300 -1.53603100 0.18898400 C 13.15759400 1.84295000 6.40876000 H 13.25743200 2.24385700 7.42211700 H 13.45236600 0.78781900 6.45818700 C 8.17352200 0.96975500 0.16405900 H 7.14144300 1.02951200 -0.19447000 H 8.73610900 1.74696400 -0.36642500 C 13.91337000 2.07357500 4.01589400 H 14.24186900 1.02864800 3.96207000 H 14.55147000 2.63775000 3.32889300 C 8.77245500 -0.40157900 -0.16378300 H 8.77003900 -0.57055900 -1.24464500 H 8.14128200 -1.18268700 0.27739100 C 14.09165200 2.58223700 5.44810700 H 15.13273600 2.47145000 5.76546500 H 13.86397800 3.65445700 5.47993500 Ni 8.55249500 3.44991000 4.50986400 C 10.27990300 6.38899600 4.54802200 H 10.64005600 6.09474500 5.53518700 H 10.91592300 5.90144200 3.80738400 C 10.27577600 7.90100600 4.38254500 H 9.57132800 8.34208500 5.09282500 H 9.91270700 8.15348800 3.38206900 C 11.66658700 8.49860100 4.60123200 H 12.39039600 8.09135500 3.88977700 H 11.65249800 9.58425100 4.47699500 H 12.03459700 8.28457900 5.60854400 C 7.70171000 6.34743900 5.64674100 C 6.58458500 7.12947900 5.36314500 C 8.03866100 6.08035600 6.97484300 C 5.79916600 7.62774800 6.40044500 H 6.32372800 7.33797700 4.33284800 C 7.26492500 6.59491100 8.00694400 H 8.89043200 5.44954900 7.19510900 C 6.13651600 7.36386400 7.72337200 H 4.92517900 8.22585100 6.17072400 H 7.53133600 6.38101300 9.03541000 H 5.52646100 7.75272600 8.52960100 Se 8.62271400 5.57635400 4.28131700