ࡱ>  % !"# &Root EntryHp$JnN@MoleculesW?;nNDocumentSheet 0@;ग़kN @LabelM001M001P:7b: R?9!e?^'?$V[ݿ( ƣ ῳ:n5 ~??kOoƼ?# 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$J0@;mnNMoleculeRules  Commands il RAM: 80.00 Mb # Descriptor: OPT HF | PROP # Unix : run. ? mech qchem semiP prop #BEGIN PCtalk RunInitializeJob OPT HF 3-21G(*) EndStep RunMechanics MMFF94 EXTEND NO_PROPARC NO_NEG_HESS FREQ SECOND PRINTLEV=0 EndStep MarkArchiveIncomplete CopyArchiveToPreviousArchive RunQChem OPT HF 3-21G(*) EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT HF 3-21G(*) EndStep UpdateGraphics # Molecule Mode: 'Pending' [3] Input IGeometryrCalculations!Graphics J;J;8 1 14 19 1 15 20 1 15 25 1 15 17 1 15 19 1 16 21 1 16 18 1 16 17 1 18 22 1 19 23 1 19 26 1 5 14 1 27 28 1 27 29 1 27 30 1 5 27 1 31 32 1 1 31 2 33 34 1 33 35 1 31 33 1 33 18 1 36 37 1 2 36 1 38 39 1 17 38 1 40 41 1 40 42 1 16 40 1 43 44 1 43 45 1 40 43 1 38 43 1 46 47 1 46 48 1 46 49 1 17 46 1 50 51 1 38 50 1 52 53 1 52 54 1 50 52 1 55 56 1 52 55 1 57 58 1 57 59 1 55 57 1 55 60 1 61 62 1 61 63 1 61 64 1 50 61 1 65 66 1 57 65 1 67 68 1 67 69 1 67 70 1 65 67 1 71 72 1 71 73 1 71 74 1 65 71 1 ENDHESS BEGINPROPIN ENDPROPIN 1 1.330832355 -3.684751465 0.597663008 1 2.198416248 -3.427994894 -0.913548455 8 6.776682553 -3.583313848 4.228152119 1 6.773658369 -3.482333572 5.195377072 6 -1.360124333 0.190477850 -0.512696557 1 -1.954933531 -0.232328003 0.311581057 6 -0.070294852 -1.716316975 -1.467159395 1 -0.296519290 -2.787030209 -1.497991916 1 0.649185722 -1.507869723 -2.266893635 6 -1.337860303 -0.87 Bond39 Bond14 Bond15 Bond40 ! Bond41 " Bond43  Bond44  Bond1#$ Bond33# Bond5%& Bond46% Bond31'( Bond47') Bond49' Bond27*+ Bond50*, Bond52'* Bond53%* Bond42-. Bond48-/ Bond51-0 Bond54- Bond5512 Bond57%1 Bond4534 Bond5935 Bond6013 Bond6167 Bond6336 Bond5889 Bond658: Bond6668 Bond706; Bond30<= Bond62<> Bond67<? Bond681< Bond71@A Bond728@ Bond64BC Bond73BD Bond74BE Bond75@B Bond69FG Bond76FH Bond77FI Bond78@F /Cycle1!!!!!! /Cycle2!!!!!! /Cycle3!!!! !#!$ *Cycle4!!(!+!.!/2C18 4g0[d#n2H21@h"oŁ~2H30G{7)p)ہXڿ-tC*2C19 Og?rOw?KβH#2H23Lfl?.\iP;?eez2H29Aox@{@ ?۳ff2H31X"4?/`A@Ԥ&+2C20 fa?oS!OPT HF 3-21G(*)T< 'X!"2C18H Ph2C14 g@ht:wE?1C3 %@_B~ d%@1C5 s a9@4-@ڕ @1C4 ٞzk@:Ʊ:![@1C6 O @;Y@1C2 PG@O_Ahs?3]2C22 N֬55@|%2H36-)3L u1j@Azš2C23 x%"}?gc2H34Uz?嘌 2H39E? O2H42r!څ6 @Ty m2C24 PϬ6@ ?2H16rfCT'ŗ@`3g)?2H37f#h\f @+Zÿ2H40!^_1t@NJv>D?2C25 uH @<9k2H43CQ¬+@X(-Uv2C26 @i*sW}@`32H38iDS䶪s3 @ɓ"p2H44u}eFRS@D &2H45N>KWI@ҚĒ2C27 'FeߝǦ\@H 2H41.+Dh&?ZWJ2H46wh .  @` &2H47 N$> i&@DhS Bond4 Bond2 Bond3 Bond6 Bond7 Bond8 Bond9  Bond10 Bond11 Bond12 Bond13  Bond16  Bond17 H15" "H17" "H18" "H19" "H20" "H24" "C13" "H12" "H13" "H25" "C1" "H1" "C15" "H11" "H26" "O1" "H2" "C16" "H5" "C17" "H22" "H28" "C18" "H21" "H30" "C19" "H23" "H29" "H31" "C20" "H32" "C21" "H27" "H35" "C22" "H36" "C23" "H34" "H39" "H42" "C24" "H16" "H37" "H40" "C25" "H43" "C26" "H38" "H44" "H45" "C27" "H41" "H46" "H47" ENDATOMLABELS HESSIAN 2 1 1 1 1 1 13 13 13 13 13H Ph2C14 g@ht:wE?1C3 %@_B~ d%@1C5 s a9@4-@ڕ @1C4 ٞzk@:Ʊ:![@1C6 O @;Y@1C2 PG@O_Q)V+?2H13e\tQ@+ ?O# ?2H25\~@F@ȈrMٿ? ?1C1 ?Ob76i @| oQ?1H17I@ X%B?2C15 J@L  {R%?2H11.SK?(^z ŋ, ?2H26A[@C<8l mE;1O1ͫR@VSs V@1H2E9@EU9 \@2C16 @y=a?@h1H5YahGhͿ8?2C17 @'AvI!|y2H22 P ,ҿ~K2!_2H28"!?T< 'X!"2C18 4g0[d#n2H21@h"oŁ~2H30G{7)p)ہXڿ-tC*2C19 Og?rOw?KβH#2H23Lfl?.\iP;?eez2H29Aox@{@ ?۳ff2H31X"4?/`A@Ԥ&+2C20 fa?oS2H32\ꑻM%]|?,Vh2C21 @:9UC lMjNQ?c?t2H27#] u)?EOIF2H35>Ahs?3]2C22 N֬55@|%2H36-)3L u1j@Azš2C23 x%"}?gc2H34Uz?嘌 2H39E? O2H42r!څ6 @Ty m2C24 PϬ6@ ?2H16rfCT'ŗ@`3g)?2H37f#h\f @+Zÿ2H40!^_1t@NJv>D?2C25 uH @<9k2H43CQ¬+@X(-Uv2C26 @i*sW}@`32H38iDS䶪s3 @ɓ"p2H44u}eFRS@D &2H45N>KWI@ҚĒ2C27 'FeߝǦ\@H 2H41.+Dh&?ZWJ2H46wh .  @` &2H47 N$> i&@DhS Bond4 Bond2 Bond3 Bond6 Bond7 Bond8 Bond9  Bond10 Bond11 Bond12 Bond13  Bond16  Bond17  Bond19  Bond20  Bond21  Bond22 Bond23 Bond24 Bond25 Bond26 Bond28 Bond29 Bond32 Bond34 Bond35 Bond36  Bond18 Bond37 Bond38Bond19  Bond20  Bond21  Bond22 Bond23 Bond24 Bond25 Bond26 Bond28 Bond29 Bond32 Bond34 Bond35 Bond36  Bond18 Bond37 Bond38" "H17" "H18" "H19" "H20" "H24" "C13" "H12" "H13" "H25" "C1" "H1" "C15" "H11" "H26" "O1" "H2" "C16" "H5" "C17" "H22" "H28" "C18" "H21" "H30" "C19" "H23" "H29" "H31" "C20" "H32" "C21" "H27" "H35" "C22" "H36" "C23" "H34" "H39" "H42" "C24" "H16" "H37" "H40" "C25" "H43" "C26" "H38" "H44" "H45" "C27" "H41" "H46" "H47" ENDATOMLABELS HESSIAN 2 1 1 1 1 1 13 13 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 13 13 1 13 13 13 2 13 1 13 13 8 13 1 13 1 13 13 1 13 13 1 13 13 13 1 13 1 13 13 1 13 1 13 13 13 1 13 13 13 1 13 1 13 13 13 1 13 13 13 2 7 1 1 5 1 1 6 1 2 4 1 2 6 1 3 8 1 3 11 1 3 5 1 3 4 1 4 9 1 4 12 1 6 10 1 6 13 1 14 24 1 14 1