ࡱ> %{zzzzzzzzz z z y y yyyy OG Bu")! #&D$% '(*+-/.0:23456789,;<=>?bFCEPHIJKLMNQSTUVWXYZ[\]^_`adefghijklmnopqrstuvwxyz|}~Root EntryHp$J@&#g!MoleculesW?;@&#g!DocumentSheet 0@;L"g! "B$%&'(*+,/.9012345678;:<=?@ADEFGHJKNOPQRSTUVWXYZ[\]_`a@Label8M001M001P7$俪FA?b(ۿ4;h⿧,ƒxQ,?"?J7iKz?7?0Fw@vS\?x_f??# Verbose Mode: 1 # new Keys: 'DYNCON MMFF ' # old Keys: '' # new Prop: '' # old Prop: '' # Graphic : 1 # hessian : '' (0) # wavefn : '' (0) # IRS : 0 # product#: 5 # Avail RTitles-LabelsCalculatorSheetDataM0001 Hp$J0@;5"g!MoleculeRules  Commands AM: 80.00 Mb # Descriptor: DYNCON MMFF # Unix : run. ? conh #BEGIN PCtalk RunInitializeJob DYNCON MMFF EndStep RunConfanal DYNCON MMFF EndStep PackResults Profile # Molecule DYNCON MMFFP MULPOP uG?@ܣcholesterolM001Py0NN?5T}x?C(*?Q@Yd?$f~ⴇ=M┭"`-yc(_eSurface1Surface=density Property=potential Resolution=low Dependent&Mb`?Input  EGeometry rCalculations  GraphicsJ;5"g! 1 14 19 1 15 20 1 15 25 1 15 17 1 15 19 1 16 21 1 16 18 1 16 17 1 18 22 1 19 23 1 19 26 1 5 14 1 27 28 1 27 29 1 27 30 1 5 27 1 31 32 1 1 31 2 33 34 1 33 35 1 31 33 1 33 18 1 36 37 1 2 36 1 38 39 1 17 38 1 40 41 1 40 42 1 16 40 1 43 44 1 43 45 1 40 43 1 38 43 1 46 47 1 46 48 1 46 49 1 17 46 1 50 51 1 38 50 1 52 53 1 52 54 1 50 52 1 55 56 1 52 55 1 57 58 1 57 59 1 55 57 1 55 60 1 61 62 1 61 63 1 61 64 1 50 61 1 65 66 1 57 65 1 67 68 1 67 69 1 67 70 1 65 67 1 71 72 1 71 73 1 DYNCON MMFF M001 0 1 6 -5.181584644 1.031627455 -0.108362489 6 -7.335673216 0.050006869 0.769366429 6 -5.220905035 -1.324207601 0.785136865 6 -6.739608814 -1.346054600 0.615551342 6 -4.480979696 -0.334013863 -0.163299899 6 -6.692928306 1.032546829 -0.209435903 1 -7.192982263 0.407570915 1.796552473 1 -5.003625599 -1.063139278 1.829925851 1 -7.014376787 -1.769286464 -0.358439476 1 -6.993110750 0.786610866 -1.235869961 1 -4.846428761 -2.344309 Bond39 Bond14 Bond15 Bond40 ! Bond41 " Bond43  Bond44  Bond1#$ 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;P Ph2C14  -Sg6ʋ?ऽ1C3 m7WS?+X?1C5 4x2O/X?1C4  Q\_ >p1h?1C6 {`տUĿ1C2 esCO?@;ʿ1H6w$2f]Q?jέ?2H10 mT񿒭!T`G?1H7Bɸ#RN=!ֿ1H3WJw+?^Ł1H93ˣ8bYve%㑮m?1H8 biܾ& GD?1H4+3vrnA*cB@O91C7 Z G A/˿k?1C8  i;] _7`<{?1C9 {2C? 8ۈ?2C10 v"s?> [ƿ'ɿ2C11 3b;$ax?P,Nҿ2C12 r{!}1=dLF?2H14.Tf4,B|{O_Z?2H15 HF 3-21G(*) PRINTMO POP MULPOP2C18Bernard PCvolume=density resolution=low pending-@ڕ @1C4 ٞzBernard PCvolume=potential resolution=low pending@ `f@2H10ͥ2Xڔp$ЀF{??potential resolution=low peMetaGraphic1Graphic1Graphic2Molecule # Verbose Mode: 1 # new Keys: 'DYNCON MMFF ' # old Keys: '' # new Prop: '' # old Prop: '' # Graphic : 1 # hessian : '' (0) # wavefn : '' (0) # IRS : 0 # product#: 5 # Avail RAM: 80.00 Mb # Descriptor: DYNCON MMFF # Unix : run. ? conh #BEGIN PCtalk RunInitializeJob DYNCON MMFF EndStep RunConfanal DYNCON MMFF EndStep PackResults Profile # Molecule Mode: 'Pending' [3] Molecule Mode: 'Pending' [3] e Mode: 'PDYNCON MMFF *hU@Gv=.t.Mode: 'Pending' [3] Program: (PC/x86) UNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeWAbnormal exit from: C:\PROGRAM Spartan '04 CONFORMER (ENERGY PROFILE) PROGRAM: (PC/x86) WIN build 121 Job run on machine: Submitted to computational module(s): Sat Dec 16 18:08:45 2006 Reason for exit: No Dynamic Constraints Found Conformer Program CPU Time : 000:00:00.0 Conformer Program WallM0002 Hp$J|f!@&#g!ArchiveA$Rules  JobLog!8 0.273461379 1 3.421052388 -5.676779529 -0.547122149 1 3.458068010 -5.527723904 1.206160240 6 4.810119358 -4.196963325 0.169728531 1 4.937784165 -3.531906495 1.029935733 1 4.815938649 -3.573890795 -0.731489876 6 5.991205466 -5.154076193 0.119907584 1 5.925247296 -5.814353070 -0.750710425 1 6.031018282 -5.774898569 1.020634396 1 6.929272062 -4.594357972 0.050908269 ENDCART ATOMLABELS "H1" "C1" "C3" "C8" "C4" "C6" "C2" "H7" "H3" "H2" "H5" "H8" "H4" "C5" "H9" "C29" "C28" "C10" "H10" "C11" "H11" "H15" "C12" "H17" "H18" "C13" "C14" "H22" "C15" "H14" "H21" "C16" "H24" "H25" "C17" "H26" "C18" "H19" "H20" "H23" "C19" "H16" "H28" "H29" "O1" "H12" "C20" "H6" "C21" "H27" "H32" "H33" "C22" "H30" "H34" "C23" "H31" "H37" "C24" "H35" "H38" "C25" "H36" "C26" "H39" "H43" "C27" "H40" "H44" "H45" "H41" "H46" "H47" "C7" "H13" "H48" "C9" "H49" "H50" "C30" "H42" "H52" "C31" "H53" "H54" "C32" "H55" "H56" "H57" "H58" "C33" "H59" "H60" "C34" "H51" "H62" "C35" "H63" "H64" "C36" "H65" "H66" "C37" "H67" "H68" "C38" "H61" "H69" "H70" ENDATOMLABELS HESSIAN 13 1 1 2 1 1 1 13 13 13 13 13 13 2 13 1 1 1 13 1 13 13 1 13 13 1 1 13 1 13 13 1 13 13 1 13 1 13 13 13 1 13 13 13 8 13 1 13 1 13 13 13 1 13 13 1 13 13 1 13 13 DYNCON MMFF M001 0 1 1 3.705723007 0.771249383 2.070306359 6 4.103185779 1.639328628 1.525513804 6 6.435275338 0.786434690 0.822855614 6 4.315963217 0.296271557 -0.564302179 6 5.588369404 -0.238261978 0.063229317 6 3.675112595 1.549573376 0.038897737 6 5.621585183 1.695746733 1.747863882 1 5.290863602 -1.016589478 0.778375675 1 5.810963420 1.407002038 2.789656794 1 3.667624247 2.523213665 2.005505408 1 7.179543156 0.250686156 1.423943584 1 6.204202340 -0.721166540 -0.705950425 1 5.963343538 2.734355932 1.656222163 6 3.714335522 -0.419322563 -1.533207296 1 4.188230017 -1.325700513 -1.905448527 6 2.353884826 -0.136673424 -2.092501395 6 1.667692701 1.122936817 -1.535646072 6 2.107085224 1.411469860 -0.068515832 1 1.825940921 0.528477962 0.525668841 6 1.310956837 2.587760479 0.549087387 1 1.640198883 3.540580711 0.124321930 1 1.510050655 2.645917842 1.624863958 6 -0.213348320 2.465260503 0.369595471 1 -0.677452810 3.364595426 0.783716455 1 -0.571439198 1.625598168 0.977851750 6 -0.612486371 2.255774739 -1.101688690 6 0.141070824 0.993253004 -1.587935667 1 -0.122753828 0.161201184 -0.913992914 6 -0.507535376 0.667800745 -2.924858637 1 -0.068131281 1.254522161 -3.739263321 1 -0.404281070 -0.390039581 -3.187110033 6 -1.979882306 1.049289070 -2.720711416 1 -2.614942837 0.156338572 -2.723532496 1 -2.307233509 1.688688744 -3.548432981 6 -2.077081608 1.777993640 -1.348937590 1 -2.293695282 1.012830088 -0.591085871 6 -0.296904572 3.527948682 -1.923274053 1 -0.814238970 4.398764672 -1.507118985 1 -0.608103454 3.438366085 -2.968718725 1 0.768554669 3.772334907 -1.930910269 6 4.169939497 2.803540087 -0.721475154 1 5.257464679 2.897876092 -0.718959496 1 3.781482961 3.723063545 -0.272515210 1 3.876391358 2.794989096 -1.775298166 8 7.191264151 1.594867149 -0.081652720 1 7.597307566 1.007789168 -0.741411134 6 -3.234745925 2.811343501 -1.316776528 1 -3.041201241 3.572087009 -2.084495634 6 -3.338528130 3.545549387 0.023493374 1 -2.530785788 4.272729303 0.136450427 1 -3.299182278 2.852639797 0.869628200 1 -4.274202525 4.111265075 0.092011069 6 -4.608918597 2.188269403 -1.681891291 1 -4.574324626 1.799899213 -2.706849898 1 -5.360014423 2.989273842 -1.697007691 6 - uoR{?'T?2H17jzt K‘?*#92H18*ir;zǟ!@+H2H194ysUlL?2H20"$@.ſiFn֛f?2H24VRV,I)zDT ?2C13 \rABhlEhz,2H12n2,[~xEȆ 2H13 zQE(GC; 2H25Ճ/y*Ͽ&m1C1 j 怶@b-kH?1H1A2?`y @* =?2C15 $R1:"~@L%4A?2H11~>'!sY@"*?2H268Lu9 @?Z1O1\7Zz!>xCpO?1H2GҒ?"YvKtմ?2C16  Wk?&^ZX?(1?1H5 u9?o/nk?b"?2C17 6?t^K@f~tBӿ2H22cƿw= 7Q @,A?2H288Vp׻Hw@A 2C18 ۂ?nS.2?,*p2H21$"e?ÿ@49}?2H30LFڧ@Bj1?j5?2H36]k}!@/dz(QۿN fs2C23 6@+sa? ?2H34@ӣڿ? m]h?2H39jB{@r~?I@y?2H429ge|@_NN9^?2C24 @Tl/aU?2H165.088753094 1.076344852 -0.740763104 1 -4.370624415 0.251797095 -0.754873084 1 -5.143863831 1.451294804 0.286897054 6 -6.466843048 0.551341764 -1.157480931 1 -6.402749807 0.118928440 -2.164170292 1 -7.161489026 1.398704686 -1.222453820 6 -7.043668185 -0.489093176 -0.178803129 1 -7.084149758 -0.044388923 0.823668382 6 -6.193097754 -1.758370990 -0.104200329 1 -6.060430985 -2.206052040 -1.094875927 1 -5.202877174 -1.552302451 0.312739373 6 -8.4735Commands"Input { Geometry1r#Calculations#TT@&Whs I??2H37 ' @ &W"E?2H40I܊#(?Zv׿2C25 |K@ Ə_ҿ#]gc?2H43: j@Fs>%L?2C26 ]]( @ ѿT2H38{z@׬u?3u}2H44{@iמm*{Gy2H45ղSD+"@@a4\0/2C27 CA!@tcQ_? !V ?2H41M%,M!@cߞo?>Z;?2H463#@#F9?ق9>?2H47'#d<!@Xi?Ew@ 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 Bond3848149 -0.849509317 -0.589138165 1 -8.498644222 -1.304257290 -1.585349117 1 -9.110106482 0.041480524 -0.606549851 1 -8.914841235 -1.559131028 0.118794047 1 1.964401370 1.959585635 -2.176501021 1 2.425665620 -0.056952524 -3.183929212 1 1.736829575 -1.020437616 -1.887309954 6 -3.112519548 0.871814044 3.567476234 1 -2.297164586 1.590103220 3.433948281 1 -3.039219061 0.450579494 4.575077776 6 -3.051956341 -0.221623471 2.513665762 1 -3.155719827 0.232632747 1.523389934 1 -3.900943181 -0.901512355 2.649357443 6 -1.740962036 -1.004298556 2.588882126 1 -0.901858862 -0.306493861 2.497536671 1 -1.657551319 -1.485537724 3.570703103 6 -1.665324549 -2.063879042 1.487255750 1 -1.695908731 -1.578938271 0.503729101 1 -2.552271574 -2.706794989 1.549197688 6 -0.422118640 -2.955980803 1.581993402 1 -0.533869204 -3.758955635 0.845302925 1 -0.386222291 -3.433465175 2.568511388 1 -6.666037215 -2.504887656 0.543126572 1 -4.059119884 1.416320025 3.493716146 6 0.883172076 -2.199157231 1.325329660 1 1.000613185 -1.411798946 2.078177772 1 0.835371543 -1.704613436 0.349678580 6 2.131020300 -3.086044299 1.388477365 1 3.003979199 -2.423951413 1.412155264 1 2.135467764 -3.652775659 2.327072937 6 2.253775830 -4.040959405 0.198240791 1 2.279243807 -3.466978906 -0.735817047 1 1.368798180 -4.684709344 0.149116879 6 3.484218112 -4.95111973 1 13 1 13 13 1 13 13 13 13 13 13 1 13 13 1 13 13 1 13 13 1 13 13 1 13 13 13 13 1 13 13 1 13 13 1 13 13 1 13 13 1 13 13 1 13 13 13 1 2 1 2 10 1 2 6 1 2 7 1 3 11 1 3 5 1 3 7 1 4 6 1 4 5 1 5 8 1 5 12 1 7 9 1 7 13 1 14 15 1 4 14 2 14 16 1 16 17 1 18 19 1 6 18 1 18 17 1 20 21 1 20 22 1 18 20 1 23 24 1 23 25 1 20 23 1 23 26 1 27 28 1 17 27 1 27 26 1 29 30 1 29 31 1 27 29 1 32 33 1 32 34 1 29 32 1 35 36 1 32 35 1 35 26 1 37 38 1 37 39 1 37 40 1 26 37 1 41 42 1 41 43 1 41 44 1 6 41 1 45 46 1 3 45 1 47 48 1 35 47 1 49 50 1 49 51 1 49 52 1 47 49 1 53 54 1 53 55 1 47 53 1 56 57 1 56 58 1 53 56 1 59 60 1 59 61 1 56 59 1 62 63 1 59 62 1 64 65 1 64 66 1 62 64 1 67 68 1 67 69 1 67 70 1 62 67 1 17 71 1 16 72 1 16 73 !]?]Fw,D"a?2C34 )^T @OR7ڸ 47?2H51N?&@'^@d34*0?2H62 p@3q8 vj؝@2C35 H@6C)wvH_?2H63]-;@0o_ 1Ћ2H64m?:r$# C?2C36 澭 @ Un'd?2H65(P^ @ځdT(O2H66 @'cnL?2C37  1 74 75 1 74 76 1 77 78 1 77 79 1 74 77 1 80 81 1 80 82 1 77 80 1 83 84 1 83 85 1 80 83 1 86 87 1 86 88 1 83 86 1 64 89 1 74 90 1 91 92 1 91 93 1 86 91 1 94 95 1 94 96 1 91 94 1 97 98 1 97 99 1 94 97 1 100 101 1 100 102 1 97 100 1 103 104 1 103 105 1 100 103 1 106 107 1 106 108 1 106 109 1 103 106 1 ENDHESS BEGINPROPIN ENDPROPIN -1.913545521 -2.977661626 1.096034732 1 -2.331447885 -3.223079292 2.818929809 6 -1.768151594 -5.024444697 1.769357058 1 -1.855710608 -5.440605895 0.759229272 1 -2.273613033 -5.686023481 2.482124284 6 -0.288908248 -4.904156683 2.145294170 1 0.177019883 -5.895785892 2.117056651 1 -0.201349492 -4.487995649 3.155422047 1 -4.969400770 -2.4085=@ $0?2H67~J@]91XA ^)z?2H68gkC@kT it]h2C38 kא@fM&Ɲ?qC?2H61I-t@fUrAN2H698sA@udT?2H70Pm@dR``* ? Bond0 Bond1  Bond2 Bond3 Bond5  Bond6 Bond7 Bond10 Bond11 Bond12 Bond13  Bond16 Bond17  Bond18  Bond20  Bond21  Bond24 Bond9 Bond27 Bond28 Bond14 Bond23 Bond29P Ph1H1hR @ $/?k@1C1 tii@⧰:?vL)h?1C3 pѸ@=y*?RKT?1C8 F܋C@?͌q1C4 O}Z@ZV^οF/?1C6 1nf @as ?9tg?1C2 LӀ|@S!?@?1H7K%)@h TCt?1H31m>@;?֔7Q@1H2aKW @R/@jkF @1H5p?)ڷ@%+= ?Q6y?1H8mk@K3X%1H4wv@c@?1C5 a׊ @M.ڿA֕_1H9^@C6GC%|2C29 zLP@)ƃ~_q2C28 ޮ?/ޚ?c2C10 SO@8}ika?@2H10 7?SJ?;vG?2C11  oI?VA&Ļ@TL?2H11/A>?+S @g }ӿ?2H15t!*)?QK*@6IYq?2C12 umN˿_ڸ@3Js?2H17ꃱ @4?2H18hh:I fx9s?%J?2C13 y}0L @Q2C14 כ?MD?R:/h2H223{lw=?*n?2C15 Ӻ=࿙.^?UHf2H1458 qzԅ?:O 2H21Cٿշhؿm3 2C16 SU#U?iX2H24s&g<?g2H25(6u&v}?=0c 2C17 /=ܝur?.?2H26Bi|YLR4?4f,2C18 N|ӿTS(=9 @^2H19->*U@w7(2H20B4_uƁ @fJ2H23?l-@n*2C19 ߐ@cRlm@Z S2H16M$Ҥ@j.@1X2H28P#z@@;C @2pѿ2H29x@L>#\@+ g1O1I @хj?NR1紿2H12!=c@J<?]ף2C20 ?x Q}@+C1H6,PaTZ @ܚ 2C21 #~ ]?_?2H50#̲!5UQp0bXP1@2C30 %\%@2H42.Mmӿ-@2H52;Tx84̐ @2C31 Z+xӂXb?2H53w1q"ZpTCM}?2H54([ km!Ƀ?2C32 В-ۿq_C٥G'PO?2H55Jrt3TW1P ?2H56oVݷؿ)떼w ڲO@2H57Zڨ[" Ja?2H587D<F/??8]s! @2C33 'B?ߗtߌ4?2H59Wۄ?}$Z@2H60 Bond26 Bond30 Bond32 Bond35 Bond36 Bond38 Bond39 Bond22 Bond34 Bond40 Bond41  Bond42! Bond43 Bond44"# Bond46" Bond47" Bond31$% Bond33$& Bond37$' Bond48$ Bond25() Bond49(* Bond50(+ Bond51( Bond15,- Bond52, Bond8./ Bond55". Bond4501 Bond5602 Bond5703 Bond58.0 Bond5345 Bond5946 Bond61.4 Bond5478 Bond6379 Bond6447 Bond60:; Bond65:< Bond677: Bond62=> Bond70:= Bond66?@ Bond72?A Bond73=? Bond68BC Bond74BD Bond75BE Bond76=B Bond4F Bond19G Bond69H Bond78IJ Bond80IK Bond82LM Bond83LN Bond84IL Bond79OP Bond86OQ Bond87LO Bond88RS Bond89RT Bond90OR Bond91UV Bond92UW Bond93RU Bond94?X Bond95IY Bond81Z[ Bond96Z\ Bond97UZ Bond85]^ Bond99]_ Bond100Z] Bond101`a Bond102`b Bond103]` Bond104cd Bond105ce Bond106`c Bond107fg Bond108fh Bond109cf Bond98ij Bond110ik Bond111il Bond112fi /Cycle1!!!!!! /Cycle2!!!!!! /Cycle3!!!!!! *Cycle4!! !#!%!&rn|54_B@?2C33 m?Jw hAd?2H59/mw-?2H60M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. mechanics archive 74 0 0 0 0 1 0 0 MECH MMFF94 OPT C1 GEOMETRY 6 -9.7917798 1.9494941 -0.2047755 6 -13.8624188 0.0944993 1.4538924 6 -9.8660846 -2.5023907 1.4836942 6 -12.7360199 -2.5436756 1.1632239 6 -8.4678278 -0.6311950 -0.3085922 6 -12.6478065 1.9512315 -0.3957767 1 -13.5927719 0.7701977 3.3949935 1 -9.4554858 -2.0090429 3.4580601 1 -13.2552563 -3.3 Bond30<= Bond62<> Bond67<? Bond681< Bond71@A Bond728@ Bond64BC Bond73BD Bond74BE Bond75@B Bond69FG Bond76FH Bond77FI Bond78@F /Cycle1!!!!!! /Cycle2!!!!!! /Cycle3!!!! !#!$ *Cycle4!!(!+!.!/ Bond23 Bond24 Bond25 Bond26 Bond28 Bond29 Bond32 Bond34 Bond35 Bond36  Bond18 Bond37 Bond38Output#TGraphics0f!dnf!Output2 )PropertyArchive >Output$!CTArchivect5Output2MPropertyArchive ^434682 -0.6773527 1 -13.2150693 1.4864797 -2.3354567 1 -9.1584267 -4.4301049 1.2064006 1 -13.5757877 -3.8152110 2.5689715 1 -13.4319113 3.8407106 -0.0511364 6 -5.6318115 -0.4013394 0.6052813 6 -1.2617489 -2.5666416 0.9936479 6 -1.5470486 2.0391441 0.3216558 6 0.0090544 -0.3384025 -0.3810560 6 -4.3066816 1.9455511 -0.5586260 6 -4.0617028 -2.8487524 0.2609720 1 -1.1341918 611 0.638399449 1 -7.183994623 -2.018921902 1.359440652 1 -7.107858512 2.032415709 -0.027060210 6 -2.980225139 -0.212379589 0.320300917 6 -0.667688480 -1.358207685 0.525815599 6 -0.818662522 1.079068154 0.170212848 6 0.004791388 -0.179074836 -0.201646056 6 -2.278996832 1.029540883 -0.295612034 6 -2.149359682 -1.507494257 0.138100386 1 -0.600188221 -1.217897662 1.612391019 1 -0.843806205 1.155265162 1.270702918 1 -2.306972291 0.961495285 -1.389089662 1 -2.198099989 -1.854524254 -0.898065616 1 -3.008350366 -0.033855541 1.407722333 1 -0.165469915 -2.303845860 0.307100630 1 -2.577793769 -2.309649059 0.749632419 6 -4.564370906 -0.857036940 -1.617384123 1 -5.589038748 -0.852230483 -2.003837666 1 -4.216285864 -1.892089700 -1.695369427 1 -3.966295598 -0.248336812 -2.303297039 6 -4.513099953 2.190951353 0.027620014 1 -5.062454227 3.129307695 0.079069526 6 -3.024083802 2.311590033 0.109104246 1 -2.766159350 2.600948355 1.135475085 1 -2.702860450 3.133314563 -0.542309880 8 -8.738973773 -0.006039363 0.521400359 1 -9.124167041 -0.620675336 1.169148880 6 1.401333603 0.255417193 0.346797437 1 1.355956292 0.211574128 1.445894297 6 0.040541972 2.236960161 -0.310662570 1 -0.176624130 3.164657303 0.228569052 1 -0.108756086 2.433145281 -1.378322522 6 1.474346983 1.762251211 -0.047055019 1 1.925194167 2.343635268 0.765286278 1 2.081960606 1.923142831 -0.944938429 6 0.069096195 -0.448367302 -1.724195803 1 0.590687974 0.346947615 -2.266021556 1 -0.920291168 -0.542642048 -2.179295089 1 0.600102861 -1.381867799 -1.935610576 6 2.680321257 -0.521690015 -0.089293162 1 2.799441569 -0.422249049 -1.175719641 6 3.937864847 0.100015771 0.577703135 1 3.954078636 1.180189707 0.395643670 1 3.879226281 -0.032872511 1.665596494 6 5.267638597 -0.471313840 0.066317881 1 5.274541816 -0.434406557 -1.028296264 6 6.457237363 0.318448060 0.625607049 1 6.404318092 1.356139998 0.272030441 1 6.370774299 0.354485159 1.719354216 1 5.371480573 -1.519215876 0.365142804 6 2.589835465 -2.015343688 0.238474571 1 2.364166891 -2.176206196 1.297667778 1 3.519105754 -2.542751602 0.007634899 1 1.822463168 -2.508207428 -0.360937732 6 7.824134316 -0.287095919 0.256101228 1 7.853531071 -1.327747160 0.603114144 6 8.078840684 -0.278261684 -1.251835765 1 7.992655538 0.733103530 -1.663205745 1 7.370231011 -0.923482145 -1.779668122 1 9.084192405 -0.650037863 -1.477828208 6 8.940462150 0.476707296 0.972697301 1 8.965438371 1.527251123 0.663495347 1 9.918164435 0.035054690 0.752430078 1 8.798974883 0.445642930 2.058237305 ENDCART ATOMLABELS "C14" "C3" "C5" "C4" "C6" "C2" "H6" "H10" "H7" "H3" "H9" "H8" "H4" "C7" "C8" "C9" "C10" "C11" "C12" "H14" "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 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 18 71 74 1 65 71 1 ENDHESS BEGINPROPIN ENDPROPIN 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 18 1 -2.3014939 3.0469786 1 -1.5945633 2.1831356 2.4012815 1 -4.3595475 1.8169635 -2.6250001 1 -4.1538086 -3.5045443 -1.6970987 1 -5.6849605 -0.0639777 2.6602107 1 -0.3126929 -4.3536394 0.5803363 1 -4.8713262 -4.3646059 1.4166005 6 -8.6254144 -1.6195657 -3.0564142 1 -10.5617567 -1.6104829 -3.7867059 1 -7.9676287 -3.5755328 -3.2037852 1 -7.4952154 -0.4692887 -4.3526023 6 -8.5285263 4.1402997 0.0521943 1 -9.5666558 5.9135369 0.1494198 6 -5.7146924 4.3682738 0.2061772 1 -5.2272857 4.9150820 2.1457378 1 -5.1076680 5.9211087 -1.0248176 8 -16.5142736 -0.0114127 0.9853043 1 -17.2421837 -1.1729069 2.2093721 6 2.6481378 0.4826687 0.6553524 1 2.5623870 0.3998173 2.7323453 6 0.0766133 4.2272437 -0.5870674 1 -0.3337714 5.9803380 0.4319331 1 -0.ATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.001 2C17 /FILES\WAVEFUNCTION\SPARTAN04V101\WFConf.exeBi|YLR4Spartan '04 CONFORMER (ENERGY PROFILE) PROGRAM: (PC/x86) WIN build 121 Job run on machine: Submitted to computational module(s): Sat Dec 16 18:08:45 2006 Reason for exit: No Dynamic Constraints Found Conformer Program CPU Time : 000:00:00.1 Conformer Program Wall2055193 4.5979800 -2.6046531 6 2.7861131 3.3301735 -0.0889211 1 3.6380912 4.4288306 1.4461820 1 3.9343369 3.6342147 -1.7856755 6 0.1305729 -0.8472917 -3.2582592 1 1.1162389 0.6556362 -4.2821618 1 -1.7390990 -1.0254453 -4.1182725 1 1.1340305 -2.6113527 -3.6577753 6 5.0650751 -0.9858516 -0.1687397 1 5.2901800 -0.7979354 -2.2217890 6 7.4414890 0.1890025 1.0917011 1 7.4721287 2.2302362 0.7476585 1 7.3306782 -0.0621201 3.1475225 6 9.9543982 -0.8906544 0.1253227 1 9.9674434 -0.8209097 -1.9431991 6 12.2024150 0.6017799 1.1822265 1 12.1024120 2.5627342 0.5140632 1 12.0390234 0.6698801 3.2491099 1 10.1506312 -2.8709031 0.6900202 6 4.8940817 -3.8084491 0.4506518 1 4.4676297 -4.1124353 2.4522377 1 6.6501487 -4.8051060 0.0144279 1 3.4439576 -4.7398270 -0.6820737 6 14.7854769 -0.5425329 0.4839614 1 14.8410288 -2.5090795 1.1397210 6 15.2668024 -0.5258386 -2.3656277 1 15.1039360 1.3853654 -3.1430046 1 13.9277236 -1.7451290 -3.3630867 1 17.1666426 -1.2283940 -2.7926917 6 16.8950316 0.9008466 1.8381322 1 16.9422299 2.8860875 1.2538250 1 18.7426219 0.0662438 1.4218873 1 16.6276593 0.8421434 3.8895064 ENERGY 94.7882415095 0.0 GEOMETRY2 6 -9.79177977238158 1.94949412914818 -0.20477550736288 6 -13.86241884493727 0.09449932401369 1.45389242050233 6 -9.86608457205305 -2.50239069554934 1.48369423698360 6 -12.73601992315354 -2.54367555610464 1.16322391593063 6 -8.46782777148780 -0.63119497491986 -0.30859220838978 6 -12.64780651242220 1.95123149602159 -0.39577665444398 1 -13.59277191601797 0.77019771220934 3.39499349665846 1 -9.45548578156399 -2.00904286826129 3.45806006448191 1 -13.25525634750766 -3.34346818544598 -0.67735271278641 1 -13.21506934599869 1.48647969613591 -2.33545668279755 1 -9.15842669288015 -4.43010488286070 1.20640059825627 1 -13.57578773012578 -3.81521098359529 2.56897153879923 1 -13.43191127483799 3.84071059218190 -0.05113640641787 6 -5.63181154715377 -0.40133941810785 0.60528125229101 6 -1.26174886757474 -2.56664156899416 0.99364786974600 6 -1.54704857096346 2.03914409323514 0.32165579401422 6 0.00905441497331 -0.33840253100671 -0.38105597151002 6 -4.30668156831718 1.94555107846921 -0.55862600698861 6 -4.06170276097285 -2.84875241656213 0.26097201217464 1 -1.13419181244840 -2.30149394591533 3.04697864600475 1 -1.59456326601192 2.18313562694221 2.40128145754643 1 -4.35954754542815 1.81696348322594 -2.62500007078635 1 -4.15380862936514 -3.50454432864206 -1.69709873270703 1 -5.68496054579002 -0.06397772601708 2.66021072885576 1 -0.31269294538547 -4.35363944469324 0.58033631476349 1 -4.87132617068901 -4.36460590547787 1.41660053036756 6 -8.62541438183932 -1.61956574030142 -3.05641424853374 1 -10.56175674334218 -1.61048285015530 -3.78670589679923 1 -7.96762872233220 -3.57553276100371 -3.20378517460606 1 -7.49521539796834 -0.46928874800100 -4.35260232294123 6 -8.52852628441753 4.14029965951702 0.05219428258433 1 -9.56665582057131 5.91353686162020 0.14941980840538 6 -5.71469244135440 4.36827381534399 0.20617722695284 1 -5.22728567254245 4.91508201423122 2.14573778684184 1 -5.10766804017841 5.92110874611714 -1.02481755638661 8 -16.51427362504852 -0.01141274615891 0.98530427325617 1 -17.24218369753324 -1.17290686464482 2.20937206311803 6 2.64813777520035 0.48266873414634 0.65535243798120 1 2.56238704968531 0.39981731567632 2.73234531486409 6 0.07661325397689 4.22724374154245 -0.58706740833228 1 -0.33377136609184 5.98033796540096 0.43193308034821 1 -0.20551929806684 4.59798003568308 -2.60465311544036 6 2.78611312120321 3.33017347937013 -0.08892113430957 1 3.63809116191533 4.42883055864058 1.44618204959127 1 3.93433691540397 3.63421469807580 -1.78567554788636 6 0.13057293708084 -0.84729174246269 -3.25825915111230 1 1.11623894132024 0.65563623352207 -4.28216183966871 1 -1.73909895600449 -1.02544526386353 -4.11827250463468 1 1.13403050641475 -2.61135272181047 -3.65777533174763 6 5.06507512047458 -0.98585164298961 -0.16873968918138 1 5.29017997695016 -0.79793537796016 -2.22178900686100 6 7.44148904238122 0.18900249081337 1.09170114167078 1 7.47212867660485 2.23023621034602 0.74765847804083 1 7.33067816926714 -0.06212006679702 3.14752246221376 6 9.95439823962083 -0.89065443092094 0.12532268230986 1 9.96744343964067 -0.82090974644582 -1.94319908770306 6 12.20241500218875 0.60177985833204 1.18222645477488 1 12.10241203454585 2.56273420368544 0.51406323515897 1 12.03902342669065 0.66988013332480 3.24910987499494 1 10.15063121262673 -2.87090307391553 0.69002017051691 6 4.89408168716658 -3.80844913613333 0.45065180563997 1 4.46762971818094 -4.11243534140874 2.45223767934312 1 6.65014873075139 -4.80510604604775 0.01442787432900 1 3.44395763271449 -4.73982699251165 -0.68207373301564 6 14.78547691411225 -0.54253287477510 0.48396137348157 1 14.84102875229323 -2.50907949493858 1.13972100926610 6 15.26680238337607 -0.52583858279540 -2.36562769271772 1 15.10393599631749 1.38536544476409 -3.14300459910410 1 13.92772363857718 -1.74512903152907 -3.36308668480293 1 17.16664255256515 -1.22839402156295 -2.79269168528703 6 16.89503162683585 0.90084658946100 1.83813223338546 1 16.94222986287394 2.88608749608060 1.25382499042042 1 18.74262191291357 0.06624379055979 1.42188734232685 1 16.62765933580561 0.84214342358293 3.88950635601275 -1.02544475417066 -4.11827056263519 1 1.13402997220119 -2.61135146045085 -3.65777361863298 6 5.06507273704235 -0.98585116612508 -0.16873962767997 1 5.29017748261693 -0.79793498078659 -2.22178797027794 6 7.44148554083619 0.18900242059818 1.09170060904683 1 7.47212517251091 Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- .6238493 -3.5921934 8.5 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 2 BEGIN "DYNCON" "MMFF" END PROP STRING CALCUL mechanics archive 109 0 0 0 0 1 0 0 MECH MMFF94 OPT C1 GEOMETRY 1 7.0028044 1.4574507 3.9123136 6 7.7539005 3.0978834 2.8828044 6 12.1609128 1.4861468 1.5549724 6 8.1559917 0.5598723 -1.0663770 6 10.5604919 -0.4502501 0.1194861 6 6.9449591 2.9282705 0.0735061 6 10.6232606 3.2044982 3.3029854 1 9.9982872 -1.9210765 1.4709174 1 10.9811338 2.6588496 5.2716894 1 6.9308081 4.7681847 3.7898575 1 13.5673757 0.4737284 2.6908645 1 11.7242479 -1.3628078 -1.3340535 1 11.2690906 5.1671859 3.1298075 6 7.0190797 -0.7924051 -2.8973430 1 7.9146108 -2.5052119 -3.6007773 6 4.4481994 -0.2582754 -3.9542561 6 3.1514837 2.1220439 -2.9019517 6 3.9818156 2.6672925 -0.1294762 1 3.4505296 0.9986790 0.9933705 6 2.4773504 4.8901605 1.0376252 1 3.0995279 6.6907305 0.2349345 1 2.8535833 5.0000621 3.0705491 6 -0.4031701 4.6586690 0.6984345 1 -1.2802008 6.3581664 1.4810100 1 -1.0798640 3.0719366 1.8478727 6 -1.1574320 4.2627982 -2.0818907 6 0.2665853 1.8769769 -3.0007647 1 -0.2319712 0.3046262 -1.7271970 6 -0.9591032 1.2619610 -5.5271840 1 -0.1287495 2.3707042 -7.0661864 1 -0.7639808 -0.7370683 -6.0227675 6 -3.7414368 1.9828698 -5.1414015 1 -4.9415278 0.2954372 -5.1467326 1 -4.3600412 3.1911605 -6.7055692 6 -3.9251169 3.3599224 -2.5491236 1 -4.3344576 1.9139722 -1.1169909 6 -0.5610686 6.6668594 -3.6344627 1 -1.5386893 8.3124638 -2.8480433 1 -1.1491494 6.4975728 -5.6100676 1 1.4523584 7.1286827 -3.6488930 6 7.8800467 5.2979251 -1.3633910 1 9.9351723 5.4761943 -1.3586371 1 7.1459700 7.0355733 -0.5149793 1 7.3253209 5.2817660 -3.3548287 8 13.5895252 3.0138633 -0.1543013 1 14.3568363 1.9044463 -1.4010645 6 -6.1127863 5.3126714 -2.4883480 1 -5.7470397 6.7502688 -3.9391274 6 -6.3089063 6.7001200 0.0443961 1 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-7.3717172 -1.7036121 5.0065620 6 -3.2899428 -1.8978500 4.8922801 1 -1.7042669 -0.5791897 4.7196622 1 -3.1323193 -2.8072606 6.7476536 6 -3.1470086 -3.9001677 2.8105072 1 -3.2048043 -2.9837621 0.9519104 1 -4.8230962 -5.1151032 2.9275605 6 -0.7976889 -5.5859964 2.9895355 1 -1.0088670 -7.1033995 1.5973917 1 -0.7298546 -6.4883114 4.8537850 1 -12.5969897 -4.7335535 1.0263609 1 -7.6706279 2.6764580 6.6021693 6 1.6689540 -4.1558065 2.5045111 1 1.8908856 -2.6679144 3.9271884 1 1.5786241 -3.2212538 0.6607970 6 4.0270463 -5.8317809 2.6238430 1 5.6767002 -4.5806061 2.6685878 1 4.0354508 -6.9027483 4.3975323 6 4.2590208 -7.6363096 0.3746210 1 4.3071483 -6.5516432 -1.3904933 1 2.5866547 -8.8528212 0.2817902 6 6.5842206 -9.3562640 0.5167673 1 6.4648546 -10.7275629 -1.0339114 1 6.5348041 -10.4458884 2.2793134 6 9.0898118 -7.9311144 0.3207406 1 9.3310635 -6.6743386 1.9462972 1 9.1008087 -6.7536775 -1.3823161 6 11.3217420 -9.7397963 0.2265926 1 11.1970991 -10.9875393 -1.4186377 1 11.3969773 -10.9129810 1.9287202 1 13.0944317 -8.6820817 0.0962027 ENERGY 91.5340165134 0.0 GEOMETRY2 1 7.00280436830210 1.45745068830684 3.91231357323345 6 7.75390045208056 3.09788337087318 2.88280443894533 6 12.16091277290723 1.48614677145650 1.55497236981752 6 8.15599169532295 0.55987232455547 -1.06637699520500 6 10.56049186685772 -0.45025006411872 0.11948613940763 6 6.94495905027552 2.92827045777510 0.07350609824349 6 10.62326061768290 3.20449817949774 3.30298535629395 1 9.99828715597317 -1.92107646016406 1.47091743484693 1 10.98113376161683 2.65884956807763 5.27168942470481 1 6.93080811743801 4.76818468096758 3.78985747437760 1 13.56737567392667 0.47372836654105 2.69086446291365 1 11.72424791890629 -1.36280779407770 -1.33405349333739 1 11.26909056626844 5.16718589942756 3.12980753719978 6 7.01907967052810 -0.79240511816821 -2.89734303638165 1 7.91461083460401 -2.50521189165651 -3.60077729552455 6 4.44819942332790 -0.25827544258893 -3.95425612876784 6 3.15148372067607 2.12204388590421 -2.90195165779520 6 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1.91397224039422 -1.11699085741576 6 -0.56106855019715 6.66685944869420 -3.63446267129772 1 -1.53868926738390 8.31246383140349 -2.84804325501700 1 -1.14914944071733 6.49757280808724 -5.61006756717436 1 1.45235841482890 7.12868266590537 -3.64889303348534 6 7.88004674636875 5.29792505660344 -1.36339099081518 1 9.93517231449389 5.47619433992642 -1.35863708337316 1 7.14596999077748 7.03557325023610 -0.51497931700077 1 7.32532093874520 5.28176601912976 -3.35482866133924 8 13.58952515286369 3.01386331915977 -0.15430133976809 1 14.35683630867586 1.90444627851368 -1.40106454787373 6 -6.11278631800505 5.31267137696076 -2.48834799765150 1 -5.74703972663344 6.75026883055874 -3.93912742714540 6 -6.30890634053804 6.70011997427862 0.04439606060799 1 -4.78249392609556 8.07429140604568 0.25785403905143 1 -6.23455342538104 5.39071009722579 1.64335978268394 1 -8.07707539374280 7.76916811443065 0.17387578936766 6 -8.70959735073729 4.13523150668061 -3.17831517817447 1 -8.64422419427168 3.40131792033314 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2.67645801862404 6.60216930483445 6 1.66895401083452 -4.15580652752885 2.504511@08149782 1 1.89088562963985 -2.66791441483636 3.92718839230872 1 1.57862405726847 -3.22125382727704 0.66079701105629 6 4.02704633785974 -5.83178085856379 2.62384299649651 1 5.67670023374157 -4.58060613518744 2.66858775779874 1 4.03545083153954 -6.90274834271939 4.39753227569592 6 4.25902076239181 -7.63630960003604 0.37462095056294 1 4.30714828405928 -6.55164322364176 -1.39049325070875 1 2.58665471118355 -8.85282116243549 0.28179017495457 6 6.58422061580308 -9.35626404453159 0.51676731764308 1 6.46485464904880 -10.72756285707805 -1.03391143068519 1 6.53480406523042 -10.44588843461811 2.27931342424587 6 9.08981183694690 -7.93111440117735 0.32074056722866 1 9.33106345518301 -6.67433863359492 1.94629723741735 1 9.10080870873992 -6.75367749349123 -1.38231607976671 6 11.32174200154049 -9.73979631375426 0.22659258529018 1 11.19709907438320 -10.98753927523672 -1.41863766823426 1 11.39697734935632 -10.91298104409307 1.92872024998844 1 13.09443166058005 -8.68208174720545 0.09620272376247 0.5133611 1.5722135 1.5712261 1.5709874 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 4.0769836 6.319ATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.001 etry, Too many atoms (109>75) Override with MAXSYMATOMS=109 Run Type : Optimization Method : MMFF94 Stoichiometry : C38 H70 O Number of Atoms : 109 Point Group : C1 Degrees of Freedom : 321 Cycle E Gmax maxDist MaxTors 0 73.75380e+3 365.79e+3 10 393.09550 86.95 129.35e-3 4.189464 20 184.58689 34.06 134.99e-3 2.058465 30 161.27299 26.02 149.82e-3 6.869081 40 137.41800 14.28 39.49e-3 1.486284 50 118.75591 17.40 15.28e-3 0.637611 60 98.39197 14.80 22.31e-3 1.003260 ==== ========== 68 95.08149764 2 Cycle E Gmax maxDist MaxTors 68 95.08150 1.58 70 94.83253 7.31 125.67e-3 4.302605 80 93.84916 1.69 76.20e-3 1.087222 90 93.24496 2.93 101.69e-3 3.760366 100 92.77177 538.55e-3 1.70e-3 0.099052 110 92.45364 2.23 59.68e-3 1.003844 120 92.14787 3.18 57.56e-3 1.849734 130 91.84569 950.14e-3 43.85e-3 1.830927 140 91.67300 1.36 21.93e-3 0.899115 150 91.61416 407.75e-3 11.74e-3 0.444665 160 91.54888 92.95e-3 2.79e-3 0.104587 ==== ========== 168 91.53408378 0.01 Cycle E Gmax maxDist MaxTors 168 91.53408 13.85e-3 170 91.53402 5.59e-3 231.85e-6 0.014050 ==== ========== 173 91.53401660 0.002 Cycle E Gmax maxDist MaxTors 173 91.53402 1.78e-3 ==== ========== 177 91.53401651 0.0004 Net Charge : 0.000 Dipole Moment : 2.239 Debye components : -0.3790 -2.2032 0.1264 Reason for exit: Successful completion QmMm CPU Time : 000:00:01.8 QmMm Wall Time: 000:00:02.1 Spartan '04 Properties Program: (PC/x86) Release 121 Volume calculations not done, use MAXVOLSIZE= 109 to override Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.1 Properties Program Wall Time: 000:00:00.1 JobLogI,UA Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- 181582203 1.031626968 -0.108362G@9&?K9R?2H352bɧ@kԠmRH?2C22 G.@$*޿y>j5?2H36]k}!@/dz(QۿN fs2C23 6@+sa? ?2H34@ӣڿ? m]h?2H39jB{@r~?I@y?2H429ge|@_NN9^?2C24 @Tl/aU?2H16 mechanics archive 109 0 0 0 0 1 0 0 MECH MMFF94 OPT C1 GEOMETRY 1 7.0028044 1.4574507 3.9123136 6 7.7539005 3.0978834 2.8828044 6 12.1609128 1.4861468 1.5549724 6 8.1559917 0.5598723 -1.0663770 6 10.5604919 -0.4502501 0.1194861 6 6.9449591 2.9282705 0.0735061 6 10.6232606 3.2044982 3.3029854 1 9.9982872 -1.9210765 1.4709174 1 10.9811338 2.6588496 5.2716894 1 6.9308081 4.7681847 3.7898575 1 13.5673757 0.4737284 2.6908645 1 11.7242479 -1.3628078 -1.3340535 1 11.2690906 5.1671859 3.1298075 6 7.0190797 -0.7924051 -2.8973430 1 7.9146108 -2.5052119 -3.6007773 6 4.4481994 -0.2582754 -3.9542561 6 3.1514837 2.1220439 -2.9019517 6 3.9818156 2.6672925 -0.1294762 1 3.4505296 0.9986790 0.9933705 6 2.4773504 4.8901605 1.0376252 1 3.0995279 6.6907305 0.2349345 1 2.8535833 5.0000621 3.0705491 6 -0.4031701 4.6586690 0.6984345 1 -1.2802008 6.3581664 1.4810100 1 -1.0798640 3.0719366 1.8478727 6 -1.1574320 4.2627982 -2.0818907 6 0.2665853 1.8769769 -3.0007647 1 -0.2319712 0.3046262 -1.7271970 6 -0.9591032 1.2619610 -5.5271840 1 -0.1287495 2.3707042 -7.0661864 1 -0.7639808 -0.7370683 -6.0227675 6 -3.7414368 1.9828698 -5.1414015 1 -4.9415278 0.2954372 -5.1467326 1 -4.3600412 3.1911605 -6.7055692 6 -3.9251169 3.3599224 -2.5491236 1 -4.3344576 1.9139722 -1.1169909 6 -0.5610686 6.6668594 -3.6344627 1 -1.5386893 8.3124638 -2.8480433 1 -1.1491494 6.4975728 -5.6100676 1 1.4523584 7.1286827 -3.6488930 6 7.8800467 5.2979251 -1.3633910 1 9.9351723 5.4761943 -1.3586371 1 7.1459700 7.0355733 -0.5149793 1 7.3253209 5.2817660 -3.3548287 8 13.5895252 3.0138633 -0.1543013 1 14.3568363 1.9044463 -1.4010645 6 -6.1127863 5.3126714 -2.4883480 1 -5.7470397 6.7502688 -3.9391274 6 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-1.4186377 1 11.3969773 -10.9129810 1.9287202 1 13.0944317 -8.6820817 0.0962027 ENERGY 91.5340165134 0.0 GEOMETRY2 1 7.00280436830210 1.45745068830684 3.91231357323345 6 7.75390045208056 3.09788337087318 2.88280443894533 6 12.16091277290723 1.48614677145650 1.55497236981752 6 8.15599169532295 0.55987232455547 -1.06637699520500 6 10.56049186685772 -0.45025006411872 0.11948613940763 6 6.94495905027552 2.92827045777510 0.07350609824349 6 10.62326061768290 3.20449817949774 3.30298535629395 1 9.99828715597317 -1.92107646016406 1.47091743484693 1 10.98113376161683 2.65884956807763 5.27168942470481 1 6.93080811743801 4.76818468096758 3.78985747437760 1 13.56737567392667 0.47372836654105 2.69086446291365 1 11.72424791890629 -1.36280779407770 -1.33405349333739 1 11.26909056626844 5.16718589942756 3.12980753719978 6 7.01907967052810 -0.79240511816821 -2.89734303638165 1 7.91461083460401 -2.50521189165651 -3.60077729552455 6 4.44819942332790 -0.25827544258893 -3.95425612876784 6 3.15148372067607 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Time: 000:00:00.1 @@;C @2pѿ2H29UNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeWAbnormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFConf.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exe Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.0775 1 4.58384551948941 -0.10762471563233 -6.01675660979803 1 3.28213353019772 -1.92834838976764 -3.56650034749662 6 -5.88181184848973 1.64749043162304 6.74155572536033 1 -4.34101366191415 3.00486079383072 6.48922436383030 1 -5.74329394728537 0.85147217988739 8.64564744168649 6 -5.76736392726693 -0.41880782952733 4.75014175190844 1 -5.96344857561446 0.43961235437801 2.87879090386126 1 -7.37171717852521 -1.70361212847836 5.00656196883682 6 -3.28994275252680 -1.89784997420586 4.89228013704662 1 -1.70426693188426 -0.57918968649072 4.71966217641535 1 -3.13231927970656 -2.80726056444622 6.74765362638111 6 -3.14700856078832 -3.90016769779169 2.81050716485542 1 -3.20480431109472 -2.98376208946309 0.95191042116025 1 -4.82309619426695 -5.11510324471017 2.92756051018099 6 -0.79768893922006 -5.58599637401222 2.98953545186407 1 -1.00886698416087 -7.10339949646244 1.59739165760660 1 -0.72985464508013 -6.48831142534565 4.85378500655206 1 -12.59698969416114 -4.73355353062675 1.02636088148901 1 -7.67062794621827 2.67645801862404 6.60216930483445 6 1.66895401083452 -4.15580652752885 2.50451108149782 1 1.89088562963985 -2.66791441483636 3.92718839230872 1 1.57862405726847 -3.22125382727704 0.66079701105629 6 4.02704633785974 -5.83178085856379 2.62384299649651 1 5.67670023374157 -4.58060613518744 2.66858775779874 1 4.03545083153954 -6.90274834271939 4.39753227569592 6 4.25902076239181 -7.63630960003604 0.37462095056294 1 4.30714828405928 -6.55164322364176 -1.39049325070875 1 2.58665471118355 -8.85282116243549 0.28179017495457 6 6.58422061580308 -9.35626404453159 0.51676731764308 1 6.46485464904880 -10.72756285707805 -1.03391143068519 1 6.53480406523042 -10.44588843461811 2.27931342424587 6 9.08981183694690 -7.93111440117735 0.32074056722866 1 9.33106345518301 -6.67433863359492 1.94629723741735 1 9.10080870873992 -6.75367749349123 -1.38231607976671 6 11.32174200154049 -9.73979631375426 0.22659258529018 1 11.19709907438320 -10.98753927523672 -1.41863766823426 1 11.39697734935632 -10.91298104409307 1.92872024998844 1 13.09443166058005 -8.68208174720545 0.09620272376247 1 -12.6755459 1.3692526 -0.0579828 6 -12.7114817 -2.1179882 2.0367394 1 -12.5174059 -1.2555024 3.8900121 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 2 BEGIN "OPT" "MMFF" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE MM_ENERGY 20 BEGIN 91.5340165 12.6719828 24.7974492 0.2943351 0.0914416 -19.1604952 23.9313303 58.5659835 -1.1016455 7.6256101 -7.0563964 -9.1079935 0.00000000 -0.017585531 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END PROP VALUE GRADIENT BYATOM 3 BEGIN -2.671060E-006 -4.934136E-005 -1.317466E-005 -7.097943E-005 -5.855075E-006 8.2915756E-005 1.1365724E-005 -1.495742E-005 2.4770002E-005 2.3702600E-005 -0.0001563663 2.8825666E-005 -1.238691E-005 -1.891374E-007 -3.979165E-005 3.6191695E-005 -0.0001193336 -1.039506E-005 -7.724266E-006 -3.549840E-005 4.9793577E-008 7.7002564E-006 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1.3598663E-005 -3.000325E-005 1.3813183E-005 9.6039376E-007 -5.224860E-005 3.8302493E-005 -1.091062E-005 7.1626989E-006 -1.069840E-005 -1.375115E-005 -2.906767E-005 5.1796412E-005 7.1029371E-005 -1.037185E-005 -1.420440E-005 -1.861805E-005 -8.324334E-005 5.6023483E-005 1.0397268E-005 -5.427940E-005 1.0701400E-005 4.6332930E-005 -2.131653E-005 -1.848400E-005 -3.706137E-005 1.3567036E-005 3.1799912E-005 1.7259129E-005 -3.336318E-005 -2.752787E-005 -2.959530E-005 -5.406972E-005 4.9464259E-005 -8.124542E-006 -5.747399E-005 -2.502726E-005 -3.217863E-005 3.2742912E-005 1.3893350E-005 -1.350655E-006 5.6039708E-005 7.4729858E-006 3.4538297E-005 1.8276404E-005 -5.522007E-005 4.2938540E-005 4.6020755E-005 6.3779722E-005 -3.756939E-005 -1.068927E-005 -7.779866E-005 0.00010152024 1.5125627E-005 2.7019619E-005 -8.839690E-005 5.7195181E-006 -4.570244E-005 1.1729670E-006 3.5630370E-005 -5.310387E-006 -2.455599E-007 1.0400275E-005 -5.339038E-005 5.1266805E-005 1.2393377E-005 2.6654719E-005 -6.450678E-005 2.1619657E-005 -3.202775E-005 2.3033625E-005 6.6765166E-006 -3.963063E-005 -6.602585E-005 4.4424447E-005 -2.254454E-005 2.5060772E-005 -6.436724E-005 -2.474484E-005 2.7838093E-005 -3.572644E-005 -5.116456E-006 -2.663998E-005 8.0897726E-006 0.00010219372 3.7078067E-006 2.0824687E-005 3.8978075E-005 -0.0003212250 -6.246272E-005 -4.243968E-005 0.00011463375 -2.830145E-005 -4.166366E-006 9.6521003E-005 8.7393008E-005 6.3936659E-005 2.0509601E-005 6.6824439E-005 2.7568076E-005 5.6416683E-005 3.7851661E-005 9.5418705E-005 0.00012172978 3.6183104E-005 8.3199043E-006 3.3801549E-005 3.5972815E-005 3.2968953E-005 4.2911633E-005 2.7939820E-005 3.7914940E-005 -2.361615E-005 -3.858623E-005 -6.134898E-005 -8.524001E-005 4.3222792E-005 -3.281227E-005 0.00013076276 0.00012565691 0.00010953605 -5.209159E-006 -1.298868E-005 -4.300328E-007 -0.0001146568 1.9993227E-005 -6.232177E-005 4.0425571E-005 -8.846553E-006 6.7504140E-005 0.00023285031 7.0103334E-005 1.8111115E-005 5.0584654E-005 -8.351884E-005 -1.365222E-005 -0.0001160541 9.7484496E-005 4.1777578E-005 -6.398571E-005 -0.0001331837 -9.359537E-005 -0.0003186667 -3.729210E-005 1.4714532E-005 -4.842775E-005 -1.846493E-005 0.00011130918 -2.148178E-005 8.4458809E-005 0.00012572447 -0.0002288479 1.2990194E-005 2.1114019E-005 -7.953254E-005 -0.0001001524 6.7211920E-006 -2.561056E-006 -2.502981E-005 0.00010276636 2.3453471E-005 -5.195398E-005 0.00010464799 0.00016740916 -7.448568E-006 -3.441920E-005 7.2637378E-005 -0.0001153061 -3.321580E-006 9.6745749E-005 6.4405563E-005 -2.996325E-005 6.2609936E-005 -1.649975E-005 -5.405666E-005 -3.954170E-005 4.9657210E-005 -4.881762E-005 -2.643146E-005 -1.858040E-005 -0.0001107289 5.2097209E-005 0.00014407692 -3.722052E-005 7.0024390E-005 -6.278139E-006 -1.072674E-005 1.5586132E-005 -1.108250E-005 -2.865837E-005 -1.024021E-005 -3.883663E-005 -0.0001140365 1.4259321E-005 3.4026228E-006 -1.869621E-005 -5.916109E-005 -5.818112E-006 5.4226732E-005 -4.002694E-005 -4.977433E-005 -3.016810E-005 1.9076406E-005 1.8821834E-005 5.6306799E-005 -5.608583E-005 2.7215313E-005 -7.466419E-006 6.0818429E-005 -3.094171E-005 9.9353811E-006 5.6660133E-007 -3.143861E-006 -2.378446E-005 7.5863472E-005 -8.191365E-005 0.00011552689 -6.321389E-005 -3.439448E-005 4.5222656E-006 -3.322026E-005 -2.655791E-005 -7.054548E-006 0.00012736901 7.5188063E-005 2.8624120E-005 -0.0001212456 -8.733231E-005 -6.180681E-005 -0.0001266081 0.00010670220 -7.450271E-005 3.0395330E-005 -1.469888E-005 5.4117300E-005 -2.745440E-005 8.1801828E-005 -2.527273E-005 2.0564965E-006 END PROP VALUE GNORM = 0.001147044607 PROP VALUE MM_VDWRAD BYATOM BEGIN 1.4849242 1.9688695 1.9688695 2.0965395 1.9688695 1.9688695 1.9688695 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 2.0965395 1.4849242 1.9688695 1.9688695 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.7790744 1.3068993 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 END PROP VALUE MM_ATOM_TYPES BYATOM BEGIN 5.0000000 1.0000000 1.0000000 2.0000000 1.0000000 1.0000000 1.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 2.0000000 5.0000000 1.0000000 1.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 6.0000000 21.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 END PROP STRING MM_ATOM_TDESC BYATOM BEGIN "HC" "CH2R" "CHR3" "CSP2" "CH2R" "CR" "CH2R" "HC" "HC" "HC" "HC" "HC" "HC" "CSP2" "HC" "CH2R" "CHR3" "CHR3" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CR" "CHR3" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CHR3" "HC" "CH3R" "HC" "HC" "HC" "CH3R" "HC" "HC" "HC" "OR" "HOR" "CHR3" "HC" "CH3R" "HC" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CHR3" "HC" "CH3R" "HC" "HC" "CH3R" "HC" "HC" "HC" "HC" "HC" "HC" "CH3R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH3R" "HC" "HC" "HC" END PROP VALUE MM_CHARGE BYATOM BEGIN 0.00000000 0.00000000 0.2800000 -0.2764000 0.1382000 0.1382000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2882000 0.1500000 0.1382000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.6800000 0.4000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END PROP VALUE MM_FORMAL_CHARGE BYATOM BEGIN 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END PROP VALUE MM_DIPOLE 4 BEGIN -0.3789641 -2.2031928 0.1263816 2.2391169 END PROP VALUE DIPOLE_VEC 3 BEGIN -0.3789641 -2.2031928 0.1263816 END PROP VALUE DIPOLE_MAG = 2.239116926 PROP VALUE BE_TIME_MIN = 0.03000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = 91.53401651 PROP STRING DO_QSAR = "STARTED" PROP VALUE WEIGHT = 542.9770000 PROP VALUE LogP_GC = 12.47810000 PROP VALUE MOMENT_I_cm 3 BEGIN 0.0041356246 0.0016367507 0.0013801491 END PROP VALUE MOMENT_I 3 BEGIN 4076.2046295 10299.4625958 12214.3699629 END PROP VALUE TOTAL_MASS = 542.5426650 PROP VALUE PROP_TIME_MIN = 0.001 3.6185383 -1.4325447 3.3386011 -1.4389380 342099.4365067 27853.3990090 86945.5867958 -342106.9037684 -27880.3574328 -86948.8651094 -11.9907149 2.5470268 -8.4240214 -14.0757366 -0.2998391 3.2164412 1.3857767 -3.5000259 1.4868350 12.2635012 7.6582445 3.8764848 15.7565495 0.4810001 -6.5158148 -1.6264766 -3.4927633 1.4445365 -12.1927249 -7.6753624 -4.0876074 1.5708532 3.2564750 -1.2908099 -14.0052010 3.6851466 1.7683521 5.6188600 -1.1596842 8.5578708 0.7812165 -0.0096807470 -3.1506610 -1.5376374 3.3190662 -1.3254218 14.7803512 68.5277947 -11.8677132 41.6062243 48.6452628 -9.7685400 -0.4466538 1.9328145 -1.3074578 -39.8615029 164.8439883 -25.2501680 -141.1290780 247.9889837 -145.9032454 -3.0756438 -2.6401249 -0.7247459 -15.3712277 20.5809890 -17.8614919 END PROP VALUE GNORM = 719965.3672 PROP VALUE MM_VDWRAD BYATOM BEGIN 1.4849242 1.9688695 1.9688695 2.0965395 1.9688695 1.9688695 1.9688695 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 2.0965395 1.4849242 1.9688695 1.9688695 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.7790744 1.3068993 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.9688695 1.4849242 1.4849242 1.4849242 END PROP VALUE MM_ATOM_TYPES BYATOM BEGIN 5.0000000 1.0000000 1.0000000 2.0000000 1.0000000 1.0000000 1.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 2.0000000 5.0000000 1.0000000 1.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 6.0000000 21.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 1.0000000 5.0000000 5.0000000 5.0000000 END PROP STRING MM_ATOM_TDESC BYATOM BEGIN "HC" "CH2R" "CHR3" "CSP2" "CH2R" "CR" "CH2R" "HC" "HC" "HC" "HC" "HC" "HC" "CSP2" "HC" "CH2R" "CHR3" "CHR3" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CR" "CHR3" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CHR3" "HC" "CH3R" "HC" "HC" "HC" "CH3R" "HC" "HC" "HC" "OR" "HOR" "CHR3" "HC" "CH3R" "HC" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CHR3" "HC" "CH3R" "HC" "HC" "CH3R" "HC" "HC" "HC" "HC" "HC" "HC" "CH3R" "HC" "VHC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH2R" "HC" "HC" "CH3R" "HC" "HC" "HC" END PROP VALUE MM_CHARGE BYATOM BEGIN 0.00000000 0.00000000 0.2800000 -0.2764000 0.1382000 0.1382000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2882000 0.1500000 0.1382000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.6800000 0.4000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END PROP VALUE MM_DIPOLE 4 BEGIN -0.3961688 -2.1035266 0.2474268 2.1547608 END PROP VALUE DIPOLE_VEC 3 BEGIN -0.3961688 -2.1035266 0.2474268 END PROP VALUE DIPOLE_MAG = 2.154760789 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP STRING PROP_KEYWORDS 3 BEGIN "PRINTMO" "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP STRING PRINT_COORDS = "PRINTED" PROP VALUE E_KCAL = 73753.64194 PROP STRING DO_QSAR = "STARTED" PROP VALUE WEIGHT = 542.9770000 PROP VALUE LogP_GC = 12.47810000 PROP VALUE MOMENT_I_cm 3 BEGIN 0.0048108079 0.0016636545 0.0013434246 END PROP VALUE MOMENT_I 3 BEGIN 3504.1208640 10132.9047707 12548.2681993 END PROP VALUE TOTAL_MASS = 542.5426650 PROP VALUE PROP_TIME_MIN = 0.002 1.1077979204D-003 -4.0061787091D-003 3.1588985098D-004 2.0161713323D-004 -9.3608451416D-005 -6.2817700159D-005 -1.5608931243D-004 -4.3342993178D-005 -4.2806416582D-004 1.6837503881D-004 1.4249093203D-004 7.0716557539D-005 1.5774424226D-003 -9.7749428434D-004 -5.3677230288D-004 -2.0615164785D-004 9.6159391136D-005 5.7852705089D-004 -2.2096365758D-004 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0.45065178551200 1 -4.46762974563000 4.11243533195000 2.45223765973000 1 -6.65014873778000 4.80510601859000 0.01442783045690 1 -3.44395763124000 4.73982696775000 -0.68207374626800 6 -14.78547691290000 0.54253287874700 0.48396140338100 1 -14.84102875110000 2.50907947167000 1.13972112202000 6 -15.26680239240000 0.52583870378900 -2.36562766082000 1 -15.10393600260000 -1.38536528632000 -3.14300463900000 1 -13.92772365340000 1.74512919898000 -3.36308660183000 1 -17.16664256010000 1.22839415835000 -2.79269160638000 6 -16.89503162360000 -0.90084664278600 1.83813221010000 1 -16.94222986240000 -2.88608751811000 1.25382488204000 1 -18.74262189960000 -0.06624381494790 1.42188735589000 1 -16.62765932130000 -0.84214355655600 3.88950632929000 Time: 000:00:00.1 |@S!?@?1H7 Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem5Boltzmann Dist.=@boltzDist(298.15)-CPK Volume (ų)=@cpkvolume)CPK Area (Ų)=@cpkar Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@eaName=@namer-Molecular Wt.(amu)=@weightlume)CPK Area (Ų)=@cpkarwavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- ^?UHf2H14 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 2 BEGIN "DYNCON" "MMFF" END PROP STRING CALCUL