%chk=Scan2-4.chk %nprocshared=12 %mem=20GB #p opt=(modredundant,noeigentest) pm6 nosymm scrf=(smd,solvent=butanone) IC 0 1 O 2.34337300 10.49755200 4.15248800 C 3.48528600 9.66414700 4.42347200 C 2.00273300 9.16045700 4.37429600 H 4.14328300 9.51912100 3.56437500 H 4.00122800 9.92362500 5.35005300 H 1.95958500 8.45876800 3.53840100 C 1.72872500 8.58242100 5.75617200 H 2.28448200 7.65682700 5.89794100 H 1.98661400 9.30903400 6.53016000 O 0.32402900 8.23408500 5.94409700 C -0.43576700 8.77457800 5.01731900 O 0.38591800 9.47585700 4.18830300 O -1.62402200 8.66425800 4.90429100 H -0.12817900 9.88735900 3.46326800 B 12 3 S 6 -0.043 B 14 1 S 6 -0.273