%NProcShared=64 %Mem=60GB %Chk=Me_triMePh-TS1_init_DZ_retry.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) Me_triMePh-TS1 init DZ 0 1 H 0.31665900 0.51090000 0.44824200 C 1.38781700 0.37467700 0.34695600 C 2.21406300 1.47198700 0.15035500 C 1.94293000 -0.89738100 0.42663900 C 3.60046200 1.34338100 0.00009600 H 1.77423900 2.46414200 0.10899700 C 3.31823400 -1.05116600 0.31890700 H 1.31067700 -1.76466600 0.58264300 C 4.14384500 0.05278700 0.10582300 H 3.75456300 -2.04135200 0.39868900 B 4.44876000 2.66507000 -0.30318300 C 3.98984000 3.96605100 0.52117000 C 3.51832000 5.11958400 -0.14927700 C 3.97863300 3.98512100 1.93639400 C 3.09116600 6.23011300 0.57761600 C 3.55870800 5.12293800 2.62497500 C 3.11240900 6.26040200 1.96633700 H 2.72794100 7.10105400 0.03797800 H 3.57446100 5.11407700 3.71186200 C 5.23838800 2.80058300 -1.69542200 C 4.71496800 2.27900900 -2.90167000 C 6.47356200 3.48343600 -1.76610700 C 5.42827600 2.40654500 -4.09198700 C 7.16463300 3.57623300 -2.97455500 C 6.66671800 3.03471100 -4.15108400 H 4.99701300 2.00820600 -5.00685100 H 8.11459100 4.10439500 -2.99655300 C 6.04966200 -0.58371700 -1.25793600 H 5.67220800 0.05745400 -2.05321600 H 7.14166300 -0.53776900 -1.27626600 H 5.74083800 -1.62303400 -1.45639700 C 6.13877200 -0.87372300 1.13885400 H 5.91647000 -1.95066400 1.08413700 H 7.22564900 -0.75569100 1.13009600 H 5.75714800 -0.48817800 2.08636300 N 5.57291900 -0.10816000 0.03603000 H 5.70648425 2.30708879 0.30029361 H 5.56061408 1.47604180 0.28448188 C 3.42446300 5.22266800 -1.65597000 H 4.41020900 5.29927000 -2.12001000 H 2.93247900 4.35486900 -2.09833100 H 2.84914100 6.10775000 -1.93538600 C 4.44466200 2.82013300 2.78084900 H 4.09426000 1.86269800 2.39455600 H 5.53821800 2.77484500 2.82816500 H 4.08101400 2.92636200 3.80458500 C 2.62572500 7.46558900 2.72699600 H 3.10196600 7.53539200 3.70752900 H 2.83022600 8.38885800 2.17988900 H 1.54418200 7.41076500 2.88789700 C 3.36451900 1.60265800 -2.99865100 H 3.36483100 0.61230500 -2.53616200 H 2.57740800 2.17526100 -2.50440300 H 3.08060000 1.48271700 -4.04610800 C 7.43715600 3.12005200 -5.44200800 H 8.05556200 2.22763200 -5.58304800 H 6.76582100 3.19322500 -6.30083200 H 8.10205200 3.98664900 -5.45151900 C 7.11473500 4.14985600 -0.56977300 H 7.83538200 4.90161300 -0.89746600 H 6.38238900 4.64279000 0.07161500 H 7.65934000 3.42620700 0.04614400 36 38 F 38 37 F 37 11 F B C H N 0 6-31g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %OldChk=Me_triMePh-TS1_init_DZ_retry.chk %Chk=Me_triMePh-TS1_prefreq_DZ_retry.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Pop=(Regular,Orbitals=20) Guess=TCheck Geom=(Check,ReadOptimize) Me_triMePh-TS1 prefreq DZ 0 1 allatoms B C H N 0 6-31g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %OldChk=Me_triMePh-TS1_prefreq_DZ_retry.chk %Chk=Me_triMePh-TS1_DZ_retry.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check Me_triMePh-TS1 DZ 0 1 B C H N 0 6-31g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %OldChk=Me_triMePh-TS1_DZ_retry.chk %Chk=Me_triMePh-TS1_retry.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check Me_triMePh-TS1 0 1 B C H N 0 6-311++g(d,p) ****