%chk=Boc-Valinol.chk %Mem=12000MB %NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) coments 0 1 C 2.08546500 -0.97521000 -0.13041600 H 1.21453000 -1.37377900 -0.67311400 C 1.78209600 0.48294700 0.24961000 H 2.69022900 0.88818300 0.72438600 C 1.47747800 1.34921700 -0.96639700 H 0.66692800 0.89402000 -1.55815700 H 2.37406500 1.40050400 -1.59921900 N 0.75407000 0.62079400 1.28700100 H 0.97065200 1.24189000 2.05423000 C -0.58544900 0.43805900 1.13977300 O -0.85903700 -0.28635300 0.04802300 O -1.41271600 0.86136300 1.93850200 C -2.22305800 -0.45872800 -0.45631300 C -2.82469600 0.89887300 -0.77428300 H -3.78065500 0.75931800 -1.29264300 H -3.00371600 1.48335000 0.13243900 H -2.15704700 1.46356200 -1.43770800 C -1.99825700 -1.25616200 -1.72930800 H -1.51913100 -2.21593700 -1.50217200 H -2.95666700 -1.45346500 -2.22227800 H -1.35585400 -0.70165900 -2.42427200 C -3.05931800 -1.25477300 0.52973100 H -3.24931300 -0.68929400 1.44517000 H -4.02040400 -1.50528300 0.06473500 H -2.55222000 -2.19228600 0.78736200 C 3.30492400 -1.05421600 -1.04551100 H 3.57846000 -2.10086400 -1.22262500 H 3.13630000 -0.59341900 -2.02503800 H 4.17165700 -0.55987500 -0.58253400 C 2.31567200 -1.82427100 1.11269900 H 3.15664400 -1.42761800 1.70054400 H 1.43471700 -1.84907800 1.76268900 H 2.56191900 -2.85528600 0.83316500 O 1.11169100 2.64430000 -0.51939800 H 0.99176400 3.21256400 -1.28848500 --Link1-- %chk=Boc-Valinol.chk %Mem=12000MB %NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=Boc-Valinol.chk %Mem=12000MB %NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=Boc-Valinol.chk %Mem=12000MB %NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput