%nprocshared=64 %mem=60GB %chk=MeQHBiPr_rough.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 MeQHBiPr rough 0 1 C 2.69033300 1.63190500 0.93473100 H 2.02342100 1.85841800 1.74907200 C 3.64046700 0.64690900 0.74937800 N 2.68940700 2.35662100 -0.19893900 N 3.60232900 1.88324400 -1.05503100 N 4.16140700 0.85609200 -0.50627400 B 4.03719900 -0.56106800 1.68173700 C 1.86647900 3.49754400 -0.55111800 H 1.97872900 4.28392200 0.19550000 H 2.20825900 3.86084100 -1.51795800 H 0.81986800 3.19957000 -0.62194700 C 4.35040200 -0.26946500 3.23335400 C 4.21339700 1.21073600 3.63603100 C 3.44274400 -1.08019400 4.18177200 H 4.78437000 1.87259400 2.97981700 H 3.17180300 1.54318300 3.62752500 H 4.58235500 1.35076000 4.65875000 H 3.60453300 -2.15433100 4.10774500 H 3.64364100 -0.78676600 5.21911900 H 2.38227900 -0.88487300 3.98847400 C 4.17600100 -1.98819100 0.95705000 C 5.55916100 -1.96617700 0.25422300 C 3.08931800 -2.16057700 -0.12685100 H 5.65373000 -1.11834000 -0.42696800 H 6.38138500 -1.92856100 0.97447200 H 5.67526000 -2.88632100 -0.33140200 H 3.19488600 -3.14231300 -0.60370800 H 2.08295900 -2.11169800 0.30394200 H 3.16287300 -1.40029300 -0.90503700 H 4.13210490 -2.85987147 1.57603811 H 5.37176162 -0.53812269 3.40524806 B C H N 0 6-31g(d,p) **** --Link1-- %nprocshared=64 %mem=60GB %oldchk=MeQHBiPr_rough.chk %chk=MeQHBiPr.chk # opt=(ReadFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 geom=check guess=tcheck MeQHBiPr 0 1 B C H N 0 6-311++g(d,p) **** --Link1-- %nprocshared=64 %mem=60GB %oldchk=MeQHBiPr.chk %chk=MeQHBiPr_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck MeQHBiPr NBO 0 1 B C H N 0 6-311++g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %Chk=MeQHBiPr_retry_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) MeQHBiPr_retry_DZ 0 1 C 3.02410900 1.95258800 0.93739700 H 2.98219800 2.53424800 1.84155800 C 3.44500100 0.65823300 0.67350100 N 2.63111100 2.45879300 -0.23857400 N 2.78569700 1.54479200 -1.21653100 N 3.26782000 0.47988200 -0.68382700 B 4.01651600 -0.45247800 1.60427700 C 2.08064500 3.76751700 -0.53482500 H 2.72557700 4.54233400 -0.12087800 H 2.03746500 3.86748800 -1.61732600 H 1.07651600 3.85853800 -0.11909900 C 5.56230921 -0.62726112 1.91459778 C 6.08570199 -0.42334305 3.33876170 C 5.97764045 -2.02526225 1.40082007 H 5.75827407 0.52861485 3.76697104 H 5.75713406 -1.23003330 4.00248447 H 7.18066810 -0.43221857 3.35250450 H 5.71683339 -2.17466369 0.35000872 H 7.05902681 -2.16398287 1.49978930 H 5.49071662 -2.81581029 1.98239425 C 3.02806509 -1.46624365 2.32574452 C 2.26605849 -2.32475329 1.29889545 C 2.04549918 -0.76858274 3.28249717 H 1.58917583 -1.70680677 0.70465679 H 2.94618624 -2.84053977 0.61245012 H 1.67113986 -3.09075435 1.80850952 H 1.44526196 -1.51020845 3.82147707 H 2.56834203 -0.16202626 4.02950173 H 1.36622312 -0.11477386 2.73154820 H 3.63747767 -2.15331148 2.92884094 H 6.06937132 0.10259880 1.26543727 B C H N 0 6-31g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %OldChk=MeQHBiPr_retry_DZ.chk %Chk=MeQHBiPr_retry.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check MeQHBiPr_retry 0 1 B C H N 0 6-311++g(d,p) **** --Link1-- %NProcShared=64 %Mem=60GB %OldChk=MeQHBiPr_retry.chk %Chk=MeQHBiPr_retry_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check MeQHBiPr_retry_NBO 0 1 B C H N 0 6-311++g(d,p) ****