%nprocshared=24 %mem=115GB %chk=Nidppf_BrCH2CH2Ph_3cTS_g1_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) TS A-11 Br 0 1 Ni -0.26804700 1.18549400 -0.24668600 Fe 1.51858800 4.25628100 -2.22403300 P 0.58070900 2.91724200 0.77901600 P 0.05213700 1.18998300 -2.39526300 C 1.76498400 3.89925500 -0.21602300 C 0.32211400 2.85105300 -3.11822600 C -1.21160600 0.47049900 -3.53965500 C -1.43630400 -0.91703300 -3.48535100 H -0.78719400 -1.54297000 -2.87628700 C -2.47107400 -1.50014200 -4.21594000 H -2.62788100 -2.57451700 -4.16487900 C -3.30304800 -0.70666900 -5.01111400 H -4.11353800 -1.15961100 -5.57553500 C -3.08245900 0.66996300 -5.07931700 H -3.71711800 1.29254800 -5.70520000 C -2.04398500 1.25561200 -4.35110400 H -1.88239000 2.32764800 -4.41454000 C 1.57060600 0.28122200 -2.93548700 C 1.83956000 0.01136800 -4.28696600 H 1.12652000 0.31429300 -5.04897500 C 3.01136400 -0.64988900 -4.65661700 H 3.20937300 -0.85266900 -5.70606300 C 3.92535400 -1.05575500 -3.67941800 H 4.83635300 -1.57338600 -3.96833900 C 3.65773100 -0.80715600 -2.33181000 H 4.35552400 -1.13477500 -1.56573800 C 2.48363500 -0.14670400 -1.96194100 H 2.25543600 0.02483900 -0.91400700 C -0.44826600 4.00478200 -2.73924800 H -1.24910600 4.01086500 -2.01446700 C 0.07491000 5.14245000 -3.41842700 H -0.26466300 6.16294000 -3.29917300 C 1.17412800 4.70926900 -4.21901900 H 1.81838000 5.34502000 -4.81258600 C 1.32506400 3.30285000 -4.04155900 H 2.10134100 2.68675900 -4.47241800 C 2.84657600 3.32416900 -0.96687200 H 3.07865100 2.27072500 -1.02727000 C 3.51205700 4.36846700 -1.67082600 H 4.33665200 4.24097800 -2.35990500 C 2.84974200 5.59642200 -1.36924600 H 3.08349200 6.56611100 -1.78938500 C 1.78023900 5.31227800 -0.46983900 H 1.06338400 6.02325300 -0.08363700 C -0.62296200 4.23352100 1.28615600 C -0.31781500 5.20761100 2.24984200 H 0.64857500 5.19250100 2.74568600 C -1.25092500 6.19139900 2.58187100 H -1.00229100 6.93821700 3.33163000 C -2.50231100 6.21488000 1.95906700 H -3.22813200 6.97938000 2.22350800 C -2.81914900 5.24601100 1.00484500 H -3.79302300 5.24477900 0.52233000 C -1.88481100 4.26281900 0.67491600 H -2.14095200 3.50155100 -0.05440800 C 1.53231500 2.64888400 2.33717100 C 1.00134200 1.73353800 3.25974700 H 0.08769800 1.20100700 3.01321400 C 1.65170300 1.48859800 4.46904000 H 1.22894700 0.77816500 5.17457600 C 2.85145400 2.14210000 4.76374700 H 3.36380700 1.94459600 5.70174400 C 3.39494800 3.04288400 3.84534000 H 4.32995500 3.55086900 4.06804600 C 2.73915100 3.29756300 2.63841100 H 3.16637700 4.00264000 1.93132100 C -1.94453300 -0.58630000 0.11569700 H -1.94640100 -0.61068100 -0.97049600 H -2.26749900 -1.53658400 0.52828700 C -2.59139400 0.62030300 0.75894700 H -1.88818200 1.48743100 0.77844500 H -2.79749700 0.40474500 1.81257100 C -3.84658100 1.02201000 0.01500400 C -3.74848700 1.62697100 -1.24617700 C -5.11739900 0.78813800 0.55416200 C -4.89182600 1.98730300 -1.95586900 H -2.76254700 1.79673400 -1.66784300 C -6.26537200 1.15829500 -0.15043800 H -5.20804400 0.31910000 1.53133300 C -6.15676900 1.75678800 -1.40767400 H -4.79156300 2.43955600 -2.93863800 H -7.24525300 0.97617500 0.28334600 H -7.05094300 2.03911500 -1.95695200 Br 0.17056300 -0.94543200 0.93401900 Ni Fe Br P C H 0 6-311+G(d,p) ****