%nprocshared=28 %mem=115GB %chk=Nidppf2_open_bb_m06 #p SCRF(SMD,Solvent=Benzene) M06/genecp sp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full Ni(dppf)2 open 0 1 Ni 3.40598000 19.85541800 6.24865500 Fe 1.28387900 18.33053900 9.46483200 Fe 6.53452000 20.86322300 4.09189000 P 2.05862700 18.16580900 6.17004000 P 5.39759200 19.71909400 7.09516500 P 3.26346500 21.53454600 4.89968900 C 1.88322600 20.29150100 9.19479300 C 0.46291100 20.18220400 9.07790900 H -0.11724500 20.38834300 8.18760700 C -0.04159100 19.65890600 10.30429400 H -1.07527100 19.42345500 10.51420000 C 1.06640700 19.43683800 11.19430000 C 2.25414900 19.83555400 10.48910900 H 3.26310400 19.74946500 10.86838000 C 1.67257800 17.28436400 7.73321300 C 2.64342300 16.97258800 8.74538900 H 3.69927500 17.18522900 8.69159700 C 1.96191900 16.41612200 9.86507200 H 2.41893900 16.12563600 10.80080900 C 0.56580400 16.38854400 9.56876600 H -0.22089000 16.07883800 10.24260600 C 0.38651500 16.91764400 8.25916000 H -0.56094900 17.07817800 7.76503500 C 6.52436500 19.53484600 5.66320000 C 7.85240500 20.02968900 5.43536600 H 8.43175500 20.62125600 6.12987200 C 8.23787300 19.68369100 4.10669900 H 9.16472500 19.96506300 3.62334000 C 7.15822400 18.97211800 3.50123800 H 7.12520000 18.61133700 2.48166700 C 6.10435300 18.87820200 4.45396200 H 5.13186500 18.42806000 4.30360900 C 4.83008700 22.04320200 4.06886300 C 5.92108000 22.72275800 4.71179600 H 5.93965100 23.04835600 5.74199400 C 6.98633600 22.85300300 3.77324400 H 7.95722200 23.28639000 3.97570400 C 6.57458500 22.24447400 2.55023800 H 7.17639700 22.13465700 1.65740500 C 5.24852700 21.75059900 2.72893900 H 4.66539500 21.21300400 1.99486300 C 2.78813500 16.83927100 5.09831400 C 2.48120500 16.74085000 3.73132300 H 1.68516100 17.34690300 3.31213700 C 3.18766500 15.86600800 2.90227500 H 2.93331500 15.80441200 1.84679400 C 4.21040200 15.07105200 3.42372000 H 4.76112000 14.39240300 2.77788500 C 4.51475400 15.15207900 4.78532700 H 5.30397800 14.53413500 5.20654600 C 3.81317700 16.02847500 5.61292600 H 4.07512700 16.08726500 6.66300900 C 0.35798400 18.37270000 5.46731900 C -0.45293000 17.29495200 5.07669800 H -0.08073000 16.27861900 5.17444800 C -1.72739800 17.52036500 4.55499800 H -2.34432600 16.67809400 4.25198500 C -2.20904900 18.82636900 4.41931600 H -3.19936200 19.00048600 4.00640600 C -1.41165100 19.90449600 4.80685000 H -1.77094900 20.92315000 4.68927800 C -0.13618900 19.67471900 5.32588500 H 0.50128800 20.50700300 5.60598600 C 5.95880600 18.34636100 8.20474200 C 5.78459200 18.45085800 9.59555900 H 5.45807700 19.39272300 10.02715200 C 6.02065400 17.35856400 10.43077100 H 5.87558300 17.46045500 11.50329000 C 6.43640300 16.13846300 9.89027200 H 6.61477900 15.28498200 10.53865200 C 6.62797600 16.02703100 8.51078300 H 6.96252800 15.08547500 8.08212200 C 6.39431000 17.12099800 7.67485100 H 6.53749100 17.01789800 6.60328300 C 6.06035900 21.18409900 8.01140300 C 5.22424300 22.30039200 8.14958100 H 4.22588000 22.26553400 7.72621400 C 5.66844200 23.45113700 8.80495100 H 5.00516900 24.30731500 8.89555600 C 6.95822300 23.49348200 9.33822900 H 7.30938900 24.38664700 9.84835700 C 7.79398400 22.37728000 9.22690800 H 8.79355000 22.40159500 9.65351300 C 7.34550300 21.22759400 8.57540200 H 7.98933500 20.35422000 8.51741700 C 2.64993700 23.14001000 5.57818300 C 3.00657500 24.39754200 5.06854200 H 3.67381300 24.46382000 4.21426800 C 2.51742800 25.56406700 5.66018100 H 2.80496100 26.53281700 5.25943800 C 1.66305500 25.48972400 6.76383600 H 1.28829200 26.39998100 7.22454600 C 1.29662600 24.24227000 7.27522300 H 0.63768300 24.17330800 8.13682800 C 1.79041800 23.07766300 6.68635700 H 1.52618300 22.10706600 7.09508700 C 2.18191000 21.27318900 3.41809000 C 2.32193200 20.04599600 2.75015000 H 3.06498900 19.33501900 3.10024200 C 1.50266900 19.72274700 1.67062900 H 1.62806500 18.76870400 1.16439200 C 0.50699600 20.61343400 1.25754500 H -0.14734700 20.35575800 0.42909300 C 0.35428000 21.83181200 1.92043000 H -0.41880800 22.52871100 1.60617000 C 1.19208500 22.16597000 2.98889300 H 1.06369400 23.11929700 3.49249000 H 2.57128300 20.57671100 8.40611400 P 1.10426800 18.81957100 12.91676000 C -0.07786900 17.39369500 12.86218100 C -1.45751400 17.52783200 12.63563900 C 0.45487700 16.10563600 13.01575700 C -2.27311500 16.40154900 12.52703900 H -1.89540300 18.51851100 12.55649100 C -0.35957800 14.97518800 12.90996200 H 1.51800700 15.98817100 13.21112300 C -1.72447200 15.12125700 12.65673700 H -3.33813000 16.52110000 12.34458600 H 0.07160300 13.98420400 13.02471300 H -2.36091200 14.24445800 12.57170500 C 0.07643000 20.10166700 13.77306000 C -0.55976800 19.78324000 14.98555400 C -0.00091300 21.42239100 13.30409800 C -1.26561600 20.75213000 15.69829500 H -0.51599600 18.76603500 15.36735200 C -0.70259900 22.39345300 14.02212500 H 0.48037700 21.69285000 12.36872400 C -1.33951700 22.06276600 15.21927300 H -1.75930700 20.48277800 16.62868700 H -0.75539800 23.40979500 13.63951000 H -1.88886100 22.81832000 15.77468100 Ni Fe P C H 0 6-311+G(d,p) ****