ࡱ>  Root EntryHp$J`%@ Molecules@2u`%DocumentSheet @2uXl  !"#$%&'@LabelM001M001PqV޿,h"ȑ m?;XPѿ݋޿idB?fcm?e$>;?V#ÿ?# Verbose Mode: 1 # new Keys: 'OPT HF 3-21G(*) ' # old Keys: '' # new Prop: '' # old Prop: '' # Graphic : 1 # hessian : '' (0) # wavefn : '' (0) # IRS : 0 # product#: 5 # AvaTitlesLabelsCalculatorSheetDataM0001 Hp$J@2u`%MoleculeRules  Commands Dil RAM: 116.11 Mb # Descriptor: OPT HF | PROP # Unix : run. ? mech semig ab semiP prop #BEGIN PCtalk RunInitializeJob OPT HF 3-21G(*) EndStep RunMechanics MMFF94 EXTEND NO_PROPARC NO_NEG_HESS FREQ SECOND PRINTLEV=0 EndStep MarkArchiveIncomplete CopyArchiveToPreviousArchive RunSemiempirical PM3 DFUNCTION GUESSONLY PRINTLEV=0 EndStep MergePreviousArchiveIntoArchive MarkArchiveIncomplete CopyArchiveToPreviousArchive RunAbinitio OPT HF 3-21G(*) AVAILRAM=15218736 EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT HF 3-21G(*) EndStep UpdateGraphics # Molecule Mode: 'Pending' [3] OPT HF 3-21G(*) M001 0 1 1 0.155560356 -0.055687794 0.050998360 6 -0.053351204 -0.013639646 1.123862159 1 0.896089100 0.056777950 1.660379417 1 -0.675347742 0.862596341 1.322802091 6 -0.779889373 -1.257387536 1.537023564 8 -1.081494373 -2.163677929 0.777635304 8 -1.07378372Input GeometryjCalculations(!Graphics 8u8u9 -1.277975838 2.855968745 1 -0.770264971 -0.484798948 3.336439302 ENDCART ATOMLABELS "H1" "C1" "H2" "H4" "C2" "O1" "O2" "H3" ENDATOMLABELS HESSIAN 13 1 13 13 2 9 8 13 1 2 1 2 3 1 2 4 1 2 5 1 5 6 2 7 8 1 5 7 1 ENDHESS BEGINPROPIN ENDPROPIN H Ph1H1ŭWf?PNt?1C1 *VP@ aW6V?1H2JR ì?rC?!?1H4 ar}c?}2*?1C2 |fdBY?1O1f% M/z_6Onc?1O27.ʖrS9$@1H33O9+߿X @ Bond0 Bond1 Bond3 Bond7 Bond5 Bond4 Bond8!OPT HF 3-21G(*)