INPUT=256~1551~ARCHIVE=2101~105613~PROPARC=107714~27478~PROPIN=0~0~MOLSTATE=1807~248~VIBSTATE=2055~26~OUTPUT=135262~3376~CELLS=2081~20~ISOD=0~0~ISOE=0~0~RETCODE=135192~70~VOUT=138638~24328~ BEGININPUT OPT HF 3-21G FREQ benzenevib 0 1 1 0.000000000 0.000000000 -0.020393968 6 0.000000000 0.000000000 1.075605989 6 0.000000000 0.000000000 3.847966909 6 0.000000000 -1.200467944 1.768697023 6 0.000000000 1.200466990 1.768695951 6 0.000000000 1.200467944 3.154876947 6 0.000000000 -1.200466990 3.154876947 1 0.000000000 -2.149631739 1.220696926 1 0.000000000 2.149630785 1.220695972 1 0.000000000 2.149631739 3.702876925 1 0.000000000 -2.149630249 3.702877820 1 0.000000000 0.000000000 4.943966866 ENDCART EMPTYVAL 1 8 9 10 11 12 ENDEMPTYVAL PLANE ENDPLANE POINT ENDPOINT ISOTOPE ENDISOTOPE FROZEN ENDFROZEN TRANSITION ENDTRANSITION ATOMALIGN ENDATOMALIGN ATOMLABELS "H1" "C1" "C2" "C3" "C4" "C5" "C6" "H2" "H3" "H4" "H5" "H6" ENDATOMLABELS MOLFONT Helvetica 12 ENDMOLFONT LABELTYPE LABELATOM ENDLABELTYPE SEARCHCENTER ENDSEARCHCENTER BEGINFORMALCHARGE ENDFORMALCHARGE BEGINRES ENDRES HESSIAN -1 -3 -3 -3 -3 -3 -3 -1 -1 -1 -1 -1 1 2 1 2 5 5 5 6 5 3 6 5 3 7 5 4 7 5 2 4 5 6 10 1 7 11 1 3 12 1 4 8 1 5 9 1 ENDHESS SEARCHLINK ENDSEARCHLINK LIGAND ENDLIGAND STRUCTMODEL 3 0 524288 0 ENDSTRUCTMODEL ALIGN 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ENDALIGN BEGINPROPIN ENDPROPIN ENDINPUT BEGINMOLSTATE MODEL=3~HYDROGEN=1~LABELS=0 -0.00000004 -0.00000004 1.00000000 0.00000000 -0.99999994 0.00000000 -0.00000004 0.00000000 0.00000000 -0.99999994 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 ENDMOLSTATE BEGINVIBSTATE ENDVIBSTATE BEGINCELLS ENDCELLS BEGINARCHIVE External AB INITIO PROGRAM: converted archive file Jobname.Temp 12 66 30 54 0 1 66 0 RHF 3-21G(d) NOOPT FREQ GEOMETRY 1 4.6433727 0.0000000 0.0000000 6 2.6168992 0.0000000 0.0000000 6 -2.6168992 -0.0000000 0.0000000 6 1.3084496 2.2663012 0.0000000 6 1.3084496 -2.2663012 0.0000000 6 -1.3084496 -2.2663012 0.0000000 6 -1.3084496 2.2663012 0.0000000 1 2.3216863 4.0212787 0.0000000 1 2.3216863 -4.0212787 0.0000000 1 -2.3216863 -4.0212787 0.0000000 1 -2.3216863 4.0212787 0.0000000 1 -4.6433727 -0.0000000 0.0000000 BASIS 0 2 1 1 0 0 1 3 1 0 0 3 4 2 0 1 2 7 2 0 1 1 9 2 0 0 3 10 3 0 1 2 13 3 0 1 1 15 3 0 0 3 16 4 0 1 2 19 4 0 1 1 21 4 0 0 3 22 5 0 1 2 25 5 0 1 1 27 5 0 0 3 28 6 0 1 2 31 6 0 1 1 33 6 0 0 3 34 7 0 1 2 37 7 0 1 1 39 7 0 0 2 40 8 0 0 1 42 8 0 0 2 43 9 0 0 1 45 9 0 0 2 46 10 0 0 1 48 10 0 0 2 49 11 0 0 1 51 11 0 0 2 52 12 0 0 1 54 12 0 5.4471780000D+00 3.9715132057D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2454700000D-01 5.5791992333D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8319200000D-01 1.9956757048D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.7225600000D+02 2.0931324850D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 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0.0000000000D+00 0.0000000000D+00 -6.4875512967D-05 0.0000000000D+00 0.0000000000D+00 -6.4875512967D-05 0.0000000000D+00 0.0000000000D+00 -5.3255805622D-03 0.0000000000D+00 0.0000000000D+00 -5.3255805622D-03 0.0000000000D+00 0.0000000000D+00 3.3864226333D-02 GEOMETRY2 1 4.64337270006000 0.00000000000000 0.00000000000000 6 2.61689920006000 0.00000000000000 0.00000000000000 6 -2.61689920006000 -0.00000000000000 0.00000000000000 6 1.30844959999000 2.26630118635000 0.00000000000000 6 1.30844959999000 -2.26630118635000 0.00000000000000 6 -1.30844959999000 -2.26630118635000 0.00000000000000 6 -1.30844959999000 2.26630118635000 0.00000000000000 1 2.32168634994000 4.02127871752000 0.00000000000000 1 2.32168634994000 -4.02127871752000 0.00000000000000 1 -2.32168634994000 -4.02127871752000 0.00000000000000 1 -2.32168634994000 4.02127871752000 0.00000000000000 1 -4.64337270006000 -0.00000000000000 0.00000000000000 ENDARCHIVE BEGINPROPARC Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "3-21G" "FREQ" END PROP STRING CALCULATION_VERSION = " 123" PROP STRING CALCULATION_TARGET = "PowerPC(Darwin)" PROP VALUE ORIGINAL_ATOM_COUNT = 12.00000000 PROP VALUE ORIGINAL_COORDS BYATOM 3 BEGIN 0.0000000 0.0000000 -0.020393968 0.0000000 0.0000000 1.0756060 0.0000000 0.0000000 3.8479669 0.0000000 -1.2004679 1.7686970 0.0000000 1.2004670 1.7686960 0.0000000 1.2004679 3.1548769 0.0000000 -1.2004670 3.1548769 0.0000000 -2.1496317 1.2206969 0.0000000 2.1496308 1.2206960 0.0000000 2.1496317 3.7028769 0.0000000 -2.1496302 3.7028778 0.0000000 0.0000000 4.9439669 END PROP VALUE BE_TIME_SE_MIN = 0.001000000000 PROP VALUE BE_TIME_HF_MIN = 0.01300000000 PROP VALUE SCF_ITERS = 8.000000000 PROP VALUE SCF_CTIME = 0.3500000000 PROP VALUE CORR_ENERGIES 1 BEGIN -229.4194448 END PROP VALUE QM_DIPOLE 3 BEGIN 5.5778577E-14 -1.2731725E-13 1.2762304E-14 END PROP VALUE QM_QUADPOLE 6 BEGIN 9.5195773 9.5195773 -19.0391546 -9.4630678E-14 -3.1678663E-14 -2.6458889E-14 END PROP VALUE QM_OCTPOLE 10 BEGIN 2.6817673E-12 -1.2411367E-14 -1.3601081E-14 2.9413128E-13 -2.7802968E-14 -1.1233590E-12 2.1627751E-13 -1.5584083E-12 4.1404049E-14 -2.8171992E-13 END PROP VALUE DIPDERIV 36 3 BEGIN -0.1071210 -4.9245023E-15 -1.2152829E-16 -4.4790633E-15 0.077569813 -1.1733825E-16 -4.7294657E-16 -2.6908911E-15 0.1556636 0.1384929 2.0011770E-14 -7.7101762E-16 -8.9539487E-14 -0.1089421 8.7556345E-16 5.0139892E-16 -6.4559498E-16 -0.1556636 0.1384929 -1.2603807E-13 -1.2867549E-15 -1.8132718E-13 -0.1089421 3.6664367E-17 1.6365754E-15 -9.1897543E-16 -0.1556636 -0.047083133 0.1071425 1.5411890E-15 0.1071421 0.076634313 1.4831145E-15 -5.3643074E-15 -5.1901718E-16 -0.1556636 -0.047083133 -0.1071425 -2.6642622E-16 -0.1071421 0.076634313 -1.3887935E-15 -8.9557524E-15 1.1942563E-14 -0.1556636 -0.047083133 0.1071425 1.5610977E-15 0.1071421 0.076634313 1.2653706E-15 7.2974465E-15 -1.5998033E-15 -0.1556636 -0.047083133 -0.1071425 -7.0486871E-16 -0.1071421 0.076634313 -1.3954399E-15 1.3362032E-15 -2.2605439E-16 -0.1556636 0.031397203 -0.079973502 8.4943446E-16 -0.079973604 -0.060948174 4.5751549E-16 1.9427931E-15 -8.7111053E-16 0.1556636 0.031397203 0.079973502 -3.8764096E-17 0.079973604 -0.060948174 -3.2669279E-16 2.9327316E-15 -5.9746195E-15 0.1556636 0.031397203 -0.079973502 -7.3004275E-16 -0.079973604 -0.060948174 -8.4788203E-16 1.0345167E-15 1.2522856E-15 0.1556636 0.031397203 0.079973502 -1.8223701E-16 0.079973604 -0.060948174 -2.4773028E-16 -1.7267355E-15 4.8779902E-16 0.1556636 -0.1071210 1.1218700E-14 1.4991841E-16 -1.1756773E-14 0.077569813 2.0564826E-16 -1.6192345E-16 -2.3658082E-16 0.1556636 END PROP VALUE IR_INTENS0 30 BEGIN 1.9263253E-16 4.9148383E-23 2.0628894E-25 2.2633772E-24 152.4824386 1.2367998E-22 2.8314534E-22 3.5499027E-23 1.0919946E-22 3.6275754 3.6276202 9.3446641E-12 2.1036492E-17 9.9570541E-25 2.6048451E-23 1.6141031E-11 3.9381216E-22 3.6108729E-24 1.0468269E-11 3.1209584E-24 16.0052128 16.0052385 2.9280083E-23 1.4569631E-21 3.9098322E-12 4.9586752E-21 5.3680365E-22 38.7090004 38.7090921 3.9151278E-22 END PROP VALUE GX_ZPVE = 68.25926780 PROP VALUE GX_THERMO 5 BEGIN 68.2592678 68.9873605 0.8888115 0.8888115 0.5925410 END PROP VALUE SOLV_SM54_A = -0.7041376225 PROP VALUE BE_TIME_SE_MIN = 0.000000000 PROP VALUE PROP_KEYWORDS = 0.000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "D6h" PROP VALUE E_KCAL = -143962.8949 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 2.9891127 10.7896515 10.7896515 10.7896515 10.7896515 10.7896515 10.7896515 2.9891126 2.9891126 2.9891126 2.9891126 2.9891127 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 7.9930051 10.0774612 10.0774612 10.0774612 10.0774612 10.0774612 10.0774612 7.9930048 7.9930048 7.9930048 7.9930048 7.9930051 END PROP VALUE CPKVOLUME = 82.67258485 PROP VALUE CPKAREA = 108.4227968 PROP VALUE OVALITY = 1.181395937 PROP VALUE WEIGHT = 78.11400000 PROP VALUE HOMO_N = 21.00000000 PROP VALUE E_HOMO = -0.3389640347 PROP VALUE E_LUMO = 0.1511783765 PROP VALUE TOT_ELECTRONEG = 0.09389282907 PROP VALUE TOT_HARDNESS = 0.2450712056 PROP VALUE LogP_GC = 2.034000000 PROP VALUE MO_ENERGY 66 BEGIN -11.1755863 -11.1753563 -11.1753563 -11.1751393 -11.1751393 -11.1745742 -1.1572347 -1.0164211 -1.0164211 -0.8255561 -0.8255561 -0.7197833 -0.6394364 -0.6248569 -0.5927267 -0.5927267 -0.5083918 -0.4914018 -0.4914018 -0.3389640 -0.3389640 0.1511784 0.1511784 0.2572848 0.3244362 0.3244362 0.3719465 0.3719465 0.3753596 0.3755404 0.5084284 0.5084284 0.5241941 0.5241941 0.8132199 0.8348220 0.8705089 0.9068422 0.9555661 1.0074303 1.0074303 1.0537075 1.0537075 1.0884435 1.0884435 1.1078954 1.1078954 1.1365065 1.1787120 1.2901741 1.3161386 1.3161386 1.4149062 1.4149062 1.4238413 1.5581509 1.5581509 1.5973290 1.7230070 1.7330638 1.7330638 1.8122014 1.8122014 2.1724321 2.1724321 2.7746280 END DIPOLE -1.8307215E-10 -1.7061086E-10 0.0000000 PROP VALUE DIPOLE_VEC 3 BEGIN -1.8307215E-10 -1.7061086E-10 0.0000000 END PROP VALUE DIPOLE_MAG = 2.502468364E-10 PROP VALUE Q_MINUS_MUL = -0.2392920997 PROP VALUE Q_PLUS_MUL = 0.2392920943 MULLIKEN 0.23929209 -0.23929210 -0.23929210 -0.23929210 -0.23929210 -0.23929210 -0.23929210 0.23929209 0.23929209 0.23929209 0.23929209 0.23929209 PROP VALUE MULCHARGES BYATOM BEGIN 0.2392921 -0.2392921 -0.2392921 -0.2392921 -0.2392921 -0.2392921 -0.2392921 0.2392921 0.2392921 0.2392921 0.2392921 0.2392921 END PROP VALUE Q_MINUS_NAO = -0.2394529642 PROP VALUE Q_PLUS_NAO = 0.2394529586 NPA 0.23945296 -0.23945296 -0.23945296 -0.23945296 -0.23945296 -0.23945296 -0.23945296 0.23945296 0.23945296 0.23945296 0.23945296 0.23945296 PROP VALUE NATCHARGES BYATOM BEGIN 0.2394530 -0.2394530 -0.2394530 -0.2394530 -0.2394530 -0.2394530 -0.2394530 0.2394530 0.2394530 0.2394530 0.2394530 0.2394530 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 66.00000000 PROP VALUE Q1_COORDS 66 3 BEGIN 4.6433727 0.0000000 0.0000000 2.7168992 0.0000000 0.0000000 2.5168992 0.0000000 0.0000000 2.6168992 0.1000000 0.0000000 2.6168992 -0.1000000 0.0000000 2.6168992 0.0000000 0.1000000 2.6168992 0.0000000 -0.1000000 2.5591642 -0.057735026 -0.057735026 2.6746342 0.057735026 -0.057735026 2.6746342 -0.057735026 0.057735026 2.5591642 0.057735026 0.057735026 -2.5168992 0.0000000 0.0000000 -2.7168992 0.0000000 0.0000000 -2.6168992 0.1000000 0.0000000 -2.6168992 -0.1000000 0.0000000 -2.6168992 0.0000000 0.1000000 -2.6168992 0.0000000 -0.1000000 -2.6746342 -0.057735026 -0.057735026 -2.5591642 0.057735026 -0.057735026 -2.5591642 -0.057735026 0.057735026 -2.6746342 0.057735026 0.057735026 1.4084496 2.2663012 0.0000000 1.2084496 2.2663012 0.0000000 1.3084496 2.3663012 0.0000000 1.3084496 2.1663012 0.0000000 1.3084496 2.2663012 0.1000000 1.3084496 2.2663012 -0.1000000 1.2507146 2.2085662 -0.057735026 1.3661846 2.3240362 -0.057735026 1.3661846 2.2085662 0.057735026 1.2507146 2.3240362 0.057735026 1.4084496 -2.2663012 0.0000000 1.2084496 -2.2663012 0.0000000 1.3084496 -2.1663012 0.0000000 1.3084496 -2.3663012 0.0000000 1.3084496 -2.2663012 0.1000000 1.3084496 -2.2663012 -0.1000000 1.2507146 -2.3240362 -0.057735026 1.3661846 -2.2085662 -0.057735026 1.3661846 -2.3240362 0.057735026 1.2507146 -2.2085662 0.057735026 -1.2084496 -2.2663012 0.0000000 -1.4084496 -2.2663012 0.0000000 -1.3084496 -2.1663012 0.0000000 -1.3084496 -2.3663012 0.0000000 -1.3084496 -2.2663012 0.1000000 -1.3084496 -2.2663012 -0.1000000 -1.3661846 -2.3240362 -0.057735026 -1.2507146 -2.2085662 -0.057735026 -1.2507146 -2.3240362 0.057735026 -1.3661846 -2.2085662 0.057735026 -1.2084496 2.2663012 0.0000000 -1.4084496 2.2663012 0.0000000 -1.3084496 2.3663012 0.0000000 -1.3084496 2.1663012 0.0000000 -1.3084496 2.2663012 0.1000000 -1.3084496 2.2663012 -0.1000000 -1.3661846 2.2085662 -0.057735026 -1.2507146 2.3240362 -0.057735026 -1.2507146 2.2085662 0.057735026 -1.3661846 2.3240362 0.057735026 2.3216863 4.0212787 0.0000000 2.3216863 -4.0212787 0.0000000 -2.3216863 -4.0212787 0.0000000 -2.3216863 4.0212787 0.0000000 -4.6433727 0.0000000 0.0000000 END PROP VALUE Q1_CHARGES 66 BEGIN 0.1470764 7.9437495 9.2445662 6.5562051 6.5562051 -15.2211573 -15.2211573 0.083060789 -0.0961352 -0.0961352 0.083060789 9.2445662 7.9437495 6.5562051 6.5562051 -15.2211573 -15.2211573 -0.0961352 0.083060789 0.083060789 -0.0961352 7.7061315 7.2617776 8.0958041 8.6851116 -15.4992464 -16.3240340 1.2503650 -0.5123254 -0.5137336 -0.2848476 7.7061315 7.2617776 8.6851116 8.0958041 -16.3240340 -15.4992464 -0.2848476 -0.5137336 -0.5123254 1.2503650 7.2617776 7.7061315 8.6851116 8.0958041 -15.4992464 -16.3240340 -0.5123254 1.2503650 -0.2848476 -0.5137336 7.2617776 7.7061315 8.0958041 8.6851116 -16.3240340 -15.4992464 -0.5137336 -0.2848476 1.2503650 -0.5123254 0.1453279 0.1453279 0.1453279 0.1453279 0.1470764 END PROP VALUE Q1_RMS = 2.308107413 PROP VALUE Q1_PRMS = 0.3719747480 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.1470764 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.1677376 -0.3831658 -2.7338564E-13 6.6105170E-13 0.6953581 0.5309177 -1.2262759 3.1933908E-13 7.1904190E-13 0.0048197147 -0.1677376 0.3831658 -4.6293454E-13 3.1163908E-13 0.6953581 0.5309177 -1.2262759 -7.2527243E-14 1.4573960E-13 -0.0048197147 -0.1349972 -0.1792869 -0.3748088 -0.015853059 0.6048741 0.6780189 -1.2828930 0.020664732 0.020626856 0.026783051 -0.1349972 -0.1792869 0.3748088 0.015853059 0.6048741 0.6780189 -1.2828930 -0.020664732 -0.020626856 0.026783051 -0.1349972 0.1792869 0.3748088 -0.015853059 0.6048741 0.6780189 -1.2828930 0.020664732 -0.020626856 -0.026783051 -0.1349972 0.1792869 -0.3748088 0.015853059 0.6048741 0.6780189 -1.2828930 -0.020664732 0.020626856 -0.026783051 0.1453279 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1453279 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1453279 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1453279 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1470764 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 END CHELP 0.14154810 -0.14394644 -0.14394644 -0.13933790 -0.13933790 -0.13933790 -0.13933790 0.14053707 0.14053707 0.14053707 0.14053707 0.14154810 PROP VALUE ESPCHARGES BYATOM BEGIN 0.1415481 -0.1439464 -0.1439464 -0.1393379 -0.1393379 -0.1393379 -0.1393379 0.1405371 0.1405371 0.1405371 0.1405371 0.1415481 END PROP VALUE CHELP_RMS = 3.153893085 PROP VALUE CHELP_PRMS = 3.153893085 PROP VALUE IR_INTENS 30 BEGIN 1.0345094E-27 2.6574022E-27 2.2676941E-14 2.5247710E-12 152.4831190 1.3182102E-21 1.5860762E-16 9.1902385E-27 2.0377041E-25 3.6275927 3.6275508 1.8892865E-11 1.3915967E-26 5.1754688E-27 2.2630837E-26 1.0502818E-11 1.0053981E-17 1.3632512E-25 1.2173909E-11 4.5289426E-27 16.0053516 16.0053366 6.8399486E-26 1.2156432E-25 6.2632244E-12 2.6441966E-26 2.3461334E-25 38.7091648 38.7092398 1.4509463E-25 END PROP VALUE THERMO_INFO = 11298.15000 PROP VALUE THERMO_TEMP = 298.1500000 PROP VALUE THERMO_PRESS = 1.000000000 PROP VALUE THERMO 10 BEGIN 68.2593820 52.6152402 0.8887221 0.8887221 0.7278247 0.038979064 0.020669535 0.0032120150 2.9807885 2.9807885 END PROP VALUE ZEROPOINT = 68.25938205 PROP VALUE G_THERMO = 52.61524022 PROP VALUE H_TRAN = 0.8887220782 PROP VALUE H_ROT = 0.8887220782 PROP VALUE H_VIB = 0.7278246847 PROP VALUE H_TOT = 71.35713227 PROP VALUE S_TRAN = 0.03897906436 PROP VALUE S_ROT = 0.02066953459 PROP VALUE S_VIB = 0.003212015001 PROP VALUE S_TOT = 0.06286061395 PROP VALUE C_TRAN = 2.980788456 PROP VALUE C_ROT = 2.980788456 PROP VALUE C_VIB = 8.867082073 PROP VALUE C_TOT = 14.82865899 PROP VALUE G_THERMO_0 = 52.61524022 PROP VALUE H_TRAN_0 = 0.8887220782 PROP VALUE H_ROT_0 = 0.8887220782 PROP VALUE H_VIB_0 = 0.7278246847 PROP VALUE H_TOT_0 = 71.35713227 PROP VALUE S_TRAN_0 = 0.03897906436 PROP VALUE S_ROT_0 = 0.02066953459 PROP VALUE S_VIB_0 = 0.003212015001 PROP VALUE S_TOT_0 = 0.06286061395 PROP VALUE C_TRAN_0 = 2.980788456 PROP VALUE C_ROT_0 = 2.980788456 PROP VALUE C_VIB_0 = 8.867082073 PROP VALUE C_TOT_0 = 14.82865899 PROP VALUE MIN_VIBRATIONS = 0.000000000 PROP VALUE FREQ_SCALE = 1.000000000 PROP VALUE FREQ_QUALITY = 1.000000000 VIBFREQ 30 466.86 E2u 466.86 E2u 698.36 E2g 698.36 E2g 785.98 A2u 819.97 B2g 996.22 E1g 996.22 E1g 1077.56 A1g 1136.49 E1u 1136.49 E1u 1147.83 B1u 1157.13 E2u 1157.13 E2u 1200.74 B2g 1233.41 B2u 1323.13 E2g 1323.13 E2g 1365.78 B2u 1544.34 A2g 1658.01 E1u 1658.01 E1u 1762.99 E2g 1762.99 E2g 3342.49 B1u 3352.46 E2g 3352.46 E2g 3370.77 E1u 3370.77 E1u 3385.21 A1g -0.0000 0.0000 0.3154 -0.0000 0.0000 0.1371 -0.0000 -0.0000 0.1371 -0.0000 0.0000 -0.0503 0.0000 0.0000 -0.0868 -0.0000 0.0000 -0.0503 -0.0000 0.0000 -0.0868 -0.0000 0.0000 -0.1157 0.0000 0.0000 -0.1996 0.0000 -0.0000 -0.1157 -0.0000 0.0000 -0.1996 -0.0000 -0.0000 0.3154 -0.0000 -0.0000 0.0485 -0.0000 0.0000 0.0211 -0.0000 0.0000 0.0211 0.0000 0.0000 -0.1292 -0.0000 0.0000 0.1082 0.0000 0.0000 -0.1292 -0.0000 0.0000 0.1082 0.0000 0.0000 -0.2973 -0.0000 0.0000 0.2489 0.0000 0.0000 -0.2973 -0.0000 0.0000 0.2489 -0.0000 0.0000 0.0485 0.1448 -0.0082 0.0000 0.1452 0.0060 -0.0000 -0.1452 -0.0060 -0.0000 0.0201 -0.0817 -0.0000 0.0030 0.0993 -0.0000 -0.0201 0.0817 -0.0000 -0.0030 -0.0993 -0.0000 -0.0984 -0.0130 0.0000 -0.1033 0.0377 0.0000 0.0984 0.0130 0.0000 0.1033 -0.0377 0.0000 -0.1448 0.0082 0.0000 0.0137 0.0862 -0.0000 0.0138 -0.0638 0.0000 -0.0138 0.0638 0.0000 -0.0894 -0.1015 0.0000 0.0916 -0.0844 0.0000 0.0894 0.1015 0.0000 -0.0916 0.0844 0.0000 -0.0349 -0.1326 -0.0000 0.0158 -0.1277 -0.0000 0.0349 0.1326 -0.0000 -0.0158 0.1277 -0.0000 -0.0137 -0.0862 -0.0000 -0.0000 0.0000 0.3906 -0.0000 -0.0000 -0.0328 -0.0000 0.0000 -0.0328 -0.0000 -0.0000 -0.0328 0.0000 -0.0000 -0.0328 0.0000 0.0000 -0.0328 -0.0000 0.0000 -0.0328 -0.0000 -0.0000 0.3906 0.0000 -0.0000 0.3906 0.0000 0.0000 0.3906 -0.0000 0.0000 0.3906 -0.0000 -0.0000 0.3906 -0.0000 -0.0000 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0.0617 0.1068 -0.0000 0.0617 -0.1068 0.0000 0.1233 0.0000 -0.0000 0.1024 0.0000 -0.0000 0.0952 0.0000 0.0000 0.0952 0.0000 -0.0000 -0.0295 0.0720 0.0000 -0.0295 -0.0720 0.0000 -0.0295 0.0720 -0.0000 -0.0295 -0.0720 -0.0000 -0.2671 0.2134 -0.0000 -0.2671 -0.2134 -0.0000 -0.2671 0.2134 0.0000 -0.2671 -0.2134 0.0000 0.1024 0.0000 0.0000 0.0000 -0.3903 0.0000 0.0000 -0.0710 -0.0000 0.0000 -0.0710 0.0000 0.0720 0.0536 -0.0000 -0.0720 0.0536 -0.0000 0.0720 0.0536 0.0000 -0.0720 0.0536 0.0000 0.2134 -0.0207 0.0000 -0.2134 -0.0208 0.0000 0.2134 -0.0207 -0.0000 -0.2134 -0.0208 -0.0000 0.0000 -0.3903 -0.0000 -0.1135 0.0000 -0.0000 -0.1132 0.0000 0.0000 -0.1132 0.0000 0.0000 0.0566 0.0980 0.0000 0.0566 -0.0980 0.0000 0.0566 0.0980 0.0000 0.0566 -0.0980 0.0000 0.0568 0.0983 -0.0000 0.0568 -0.0983 -0.0000 0.0568 0.0983 -0.0000 0.0568 -0.0983 -0.0000 -0.1135 0.0000 -0.0000 -0.0000 -0.0000 -0.0983 -0.0000 -0.0000 0.0190 -0.0000 -0.0000 0.0190 -0.0000 0.0000 0.0689 0.0000 0.0000 -0.0879 -0.0000 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-0.0000 -0.0032 0.0000 -0.0000 -0.0514 0.0279 -0.0000 -0.0514 -0.0279 -0.0000 0.0514 -0.0279 -0.0000 0.0514 0.0279 -0.0000 -0.3951 0.2263 0.0000 -0.3951 -0.2263 0.0000 0.3951 -0.2263 0.0000 0.3951 0.2263 0.0000 -0.0032 0.0000 0.0000 0.0000 0.5257 0.0000 0.0000 0.0675 -0.0000 -0.0000 -0.0675 0.0000 0.0279 -0.0193 -0.0000 -0.0279 -0.0193 -0.0000 -0.0279 0.0193 0.0000 0.0279 0.0193 0.0000 0.2263 -0.1338 0.0000 -0.2263 -0.1338 0.0000 -0.2263 0.1338 -0.0000 0.2263 0.1338 -0.0000 -0.0000 -0.5257 -0.0000 -0.0000 -0.3569 0.0000 -0.0000 0.0565 -0.0000 0.0000 0.0565 -0.0000 0.0489 -0.0282 -0.0000 -0.0489 -0.0282 -0.0000 0.0489 -0.0282 -0.0000 -0.0489 -0.0282 -0.0000 -0.3091 0.1785 0.0000 0.3091 0.1785 0.0000 -0.3091 0.1785 0.0000 0.3091 0.1785 0.0000 0.0000 -0.3569 0.0000 0.0000 0.3616 0.0000 -0.0000 -0.0539 0.0000 0.0000 0.0539 0.0000 0.0467 -0.0269 0.0000 -0.0467 -0.0269 0.0000 -0.0467 0.0269 -0.0000 0.0467 0.0269 -0.0000 -0.3132 0.1808 0.0000 0.3132 0.1808 0.0000 0.3132 -0.1808 0.0000 -0.3132 -0.1808 -0.0000 -0.0000 -0.3616 0.0000 -0.0214 0.3894 -0.0000 -0.0172 -0.0953 0.0000 -0.0172 -0.0953 0.0000 0.0831 -0.0012 -0.0000 -0.0484 0.0386 -0.0000 0.0831 -0.0012 -0.0000 -0.0484 0.0386 -0.0000 -0.2318 0.1921 -0.0000 0.0443 0.1085 0.0000 -0.2318 0.1921 -0.0000 0.0443 0.1085 -0.0000 -0.0214 0.3894 0.0000 0.0706 0.1179 0.0000 0.0567 -0.0288 0.0000 0.0567 -0.0288 0.0000 -0.0374 0.0714 -0.0000 -0.0772 -0.0601 -0.0000 -0.0374 0.0714 -0.0000 -0.0772 -0.0601 -0.0000 0.2679 -0.0926 0.0000 0.3515 0.1836 0.0000 0.2679 -0.0926 0.0000 0.3515 0.1836 0.0000 0.0706 0.1179 0.0000 -0.0747 -0.0000 -0.0000 -0.0653 0.0000 -0.0000 0.0653 -0.0000 0.0000 0.1200 -0.0316 0.0000 0.1200 0.0316 0.0000 -0.1200 0.0316 -0.0000 -0.1200 -0.0316 -0.0000 -0.1437 0.1261 -0.0000 -0.1437 -0.1261 -0.0000 0.1437 -0.1261 0.0000 0.1437 0.1261 0.0000 0.0747 0.0000 0.0000 -0.0000 0.2165 0.0000 -0.0000 -0.1382 0.0000 0.0000 0.1382 0.0000 -0.0316 0.0835 -0.0000 0.0316 0.0835 0.0000 0.0316 -0.0835 -0.0000 -0.0316 -0.0835 -0.0000 0.1261 0.0019 0.0000 -0.1261 0.0019 -0.0000 -0.1261 -0.0019 -0.0000 0.1261 -0.0019 -0.0000 0.0000 -0.2165 -0.0000 0.3905 -0.0000 0.0000 -0.0329 0.0000 -0.0000 -0.0329 0.0000 -0.0000 0.0164 0.0285 0.0000 0.0164 -0.0285 0.0000 0.0164 0.0285 0.0000 0.0164 -0.0285 0.0000 -0.1952 -0.3382 -0.0000 -0.1952 0.3382 -0.0000 -0.1952 -0.3382 -0.0000 -0.1952 0.3382 -0.0000 0.3905 -0.0000 0.0000 -0.0904 0.0034 -0.0000 0.0078 -0.0022 -0.0000 -0.0078 0.0022 -0.0000 0.0171 0.0324 0.0000 -0.0215 0.0388 -0.0000 -0.0171 -0.0324 -0.0000 0.0215 -0.0388 0.0000 -0.2110 -0.3699 -0.0000 0.2571 -0.4477 0.0000 0.2110 0.3699 0.0000 -0.2571 0.4477 -0.0000 0.0904 -0.0034 0.0000 -0.5439 -0.0006 -0.0000 0.0467 0.0004 0.0000 -0.0467 -0.0004 -0.0000 -0.0165 -0.0252 -0.0000 -0.0101 0.0134 0.0000 0.0165 0.0252 0.0000 0.0101 -0.0134 -0.0000 0.1774 0.3019 0.0000 0.0997 -0.1661 0.0000 -0.1774 -0.3019 -0.0000 -0.0997 0.1661 -0.0000 0.5439 0.0006 0.0000 0.0662 0.0051 -0.0000 -0.0059 -0.0033 0.0000 -0.0059 -0.0033 0.0000 0.0213 0.0329 -0.0000 -0.0237 0.0384 -0.0000 0.0213 0.0329 0.0000 -0.0237 0.0384 -0.0000 -0.2224 -0.3789 -0.0000 0.2545 -0.4368 0.0000 -0.2224 -0.3789 -0.0000 0.2545 -0.4368 0.0000 0.0662 0.0051 0.0000 -0.5455 0.0006 -0.0000 0.0486 -0.0004 0.0000 0.0486 -0.0004 0.0000 0.0124 0.0268 0.0000 0.0070 -0.0181 0.0000 0.0124 0.0268 0.0000 0.0070 -0.0181 0.0000 -0.1615 -0.2880 -0.0000 -0.1036 0.1889 -0.0000 -0.1615 -0.2880 -0.0000 -0.1036 0.1889 -0.0000 -0.5455 0.0006 -0.0000 0.3875 -0.0000 0.0000 -0.0357 0.0000 -0.0000 0.0357 -0.0000 0.0000 -0.0179 -0.0309 -0.0000 -0.0179 0.0309 -0.0000 0.0179 0.0309 0.0000 0.0179 -0.0309 0.0000 0.1938 0.3356 0.0000 0.1938 -0.3356 0.0000 -0.1938 -0.3356 -0.0000 -0.1938 0.3356 -0.0000 -0.3875 0.0000 -0.0000 PROP STRING FREQ_LAB 30 BEGIN "E2u" "E2u" "E2g" "E2g" "A2u" "B2g" "E1g" "E1g" "A1g" "E1u" "E1u" "B1u" "E2u" "E2u" "B2g" "B2u" "E2g" "E2g" "B2u" "A2g" "E1u" "E1u" "E2g" "E2g" "B1u" "E2g" "E2g" "E1u" "E1u" "A1g" END PROP VALUE FREQ_VAL 30 BEGIN 466.8624254 466.8624254 698.3567437 698.3567437 785.9788510 819.9663961 996.2160223 996.2160223 1077.5640173 1136.4872712 1136.4872712 1147.8326085 1157.1327939 1157.1327939 1200.7430179 1233.4098206 1323.1287832 1323.1287832 1365.7821745 1544.3407690 1658.0057459 1658.0057459 1762.9897601 1762.9897601 3342.4939090 3352.4619312 3352.4619312 3370.7678952 3370.7678952 3385.2131750 END PROP VALUE MOMENT_I_cm 3 BEGIN 0.1931196 0.1931196 0.0965598 END PROP VALUE MOMENT_I 3 BEGIN 87.2912542 87.2912552 174.5825094 END PROP VALUE TOTAL_MASS = 78.04695000 PROP VALUE PROP_TIME_MIN = 0.006 PROP VALUE TOTAL_WALL_TIME = 0.7565 ENDPROPARC BEGINRETCODE 0 0 164 sp_property Successful completion ENDRETCODE BEGINOUTPUT MacSPARTAN '04 MECHANICS PROGRAM: MAC/G5 build 123 (Job run on ngmac.ch.liv.ac.uk) Reading coordinates from previous archive Adjusted 3 (out of 36) low frequency modes Reason for exit: Successful completion Mechanics CPU Time : 0:00:00.1 Mechanics Wall Time: 0:00:00.5 MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 Job run on machine : ngmac.ch.liv.ac.uk BENZENEVIB Memory Used: 273.07 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 0:00:00.0 Semi-Empirical Program Wall Time: 0:00:00.5 MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 123 Job run on machine : ngmac.ch.liv.ac.uk Calculation started: Fri Jan 14 11:51:45 2005 BENZENEVIB Run type: Geometry optimization Model: RHF/3-21G Number of shells: 30 18 S shells 12 SP shells Number of basis functions: 66 Number of electrons: 42 Number of heavy atoms: 6 Number of hydrogens: 6 Use of molecular symmetry enabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 23.0 Mb Point Group = DNH Order = 6 Nsymop = 24 This system has 2 degrees of freedom Hessian from MMFF94 calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -229.4170772 .01693 .00375 2 -229.4193833 .00283 .00013 3 -229.4194449 .00018 .00000 BENZENEVIB E(HF) = -229.4194449 a.u. Memory Used: .000 Mb Reason for exit: Successful completion Fast HF Program CPU Time : 0:00:00.8 Fast HF Program Wall Time: 0:00:01.5 MacSPARTAN '04 Quantum Mechanics Program: (PowerPC(Darwin)) build 123 Job type: Frequency calculation. Method: RHF Basis set: 3-21G(*) Number of shells: 30 Number of basis functions: 66 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF total energy: -229.4194448 hartrees Program Wall Time: 0:00:40.0 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 0:00:22.8 Quantum Mechanics Program Wall Time: 0:00:40.0 MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 Job run on machine : ngmac.ch.liv.ac.uk Semi-empirical Property Calculation BENZENEVIB Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -.704 Memory Used: 358.66 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 0:00:00.0 Semi-Empirical Program Wall Time: 0:00:00.3 SPARTAN PROPERTIES PACKAGE: MAC/G5 build 123 Reason for exit: Successful completion Properties Program CPU Time : 0:00:00.4 Properties Program Wall Time: 0:00:00.8 molecule benzenevib terminated normally End- molecule "benzenevib" Fri Jan 14 11:52:28 2005 ENDOUTPUT BEGINVOUTPUT MacSPARTAN '04 build 123 (Jan 12 2005) 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 - 2004 ---------------------------------------------------- Job run on "ngmac.ch.liv.ac.uk" (PowerMac 2.00 Ghz[dual processor] G5) Spartan 'O4 Quantum Mechanics Module 123 Macintosh (OS-X ppc) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment benzenevib $end $molecule 0 1 1 0 0 -2.4571671915 6 0 0 -1.3848035196 6 0 0 1.3848035196 6 -1.1992750272 0 -0.69240175978 6 1.1992750272 0 -0.69240175978 6 1.1992750272 0 0.69240175978 6 -1.1992750272 0 0.69240175978 1 -2.1279692092 0 -1.2285835957 1 2.1279692092 0 -1.2285835957 1 2.1279692092 0 1.2285835957 1 -2.1279692092 0 1.2285835957 1 0 0 2.4571671915 $end $rem JOBTYPE FREQ EXCHANGE HF BASIS 3-21G* GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end -------------------------------------------------------------- Processing $rem in /Volumes/NGG5/Applications/Spartan04/Spartan 04.app/Contents/MacOS/../SharedSupport//qchem/aux/../config/preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in system registry ... MEM_TOTAL 768 # MB ... AO2MO_DISK 768 # MB Processing $rem in the input. ... JOBTYPE FREQ ... EXCHANGE HF ... BASIS 3-21G* ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 768 Mega-Array Size in MB = 31 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 2.457167 .000000 .000000 2 C 1.384804 .000000 .000000 3 C -1.384804 .000000 .000000 4 C .692402 1.199275 .000000 5 C .692402 -1.199275 .000000 6 C -.692402 -1.199275 .000000 7 C -.692402 1.199275 .000000 8 H 1.228584 2.127969 .000000 9 H 1.228584 -2.127969 .000000 10 H -1.228584 -2.127969 .000000 11 H -1.228584 2.127969 .000000 12 H -2.457167 .000000 .000000 ---------------------------------------------------- Molecular Point Group D6h NOp = 24 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 205.0768595699 hartrees There are 21 alpha and 21 beta electrons Requested basis set is 3-21G(d) There are 30 shells and 66 basis functions ------------------------------------------------- - Entering fldman on Fri Jan 14 11:51:47 2005 - ------------------------------------------------- Distance Matrix (Angstroms) H ( 1) C ( 2) C ( 3) C ( 4) C ( 5) C ( 6) C ( 2) 1.072364 C ( 3) 3.841971 2.769607 C ( 4) 2.133696 1.384804 2.398550 C ( 5) 2.133696 1.384804 2.398550 2.398550 C ( 6) 3.370170 2.398550 1.384804 2.769607 1.384804 C ( 7) 3.370170 2.398550 1.384804 1.384804 2.769607 2.398550 H ( 8) 2.457167 2.133696 3.370170 1.072364 3.370170 3.841971 H ( 9) 2.457167 2.133696 3.370170 3.370170 1.072364 2.133696 H ( 10) 4.255938 3.370170 2.133696 3.841971 2.133696 1.072364 H ( 11) 4.255938 3.370170 2.133696 2.133696 3.841971 3.370170 H ( 12) 4.914334 3.841971 1.072364 3.370170 3.370170 2.133696 C ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 8) 2.133696 H ( 9) 3.841971 4.255938 H ( 10) 3.370170 4.914334 2.457167 H ( 11) 1.072364 2.457167 4.914334 4.255938 H ( 12) 2.133696 4.255938 4.255938 2.457167 2.457167 ------------------------------------------------- - Entering gesman on Fri Jan 14 11:51:48 2005 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 423 shell pairs There are 2223 function pairs Smallest overlap matrix eigenvalue = 1.64E-03 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Fri Jan 14 11:51:48 2005 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -232.1695395600 1.34E-01 2 -229.3702451394 7.72E-03 3 -229.4165726304 1.76E-03 4 -229.4194007287 2.55E-04 5 -229.4194428250 4.94E-05 6 -229.4194448155 4.98E-06 7 -229.4194448418 7.81E-07 8 -229.4194448425 6.42E-08 Convergence criterion met --------------------------------------- SCF time: CPU 0.35 s wall 1.00 s ------------------------------------------------- - Entering anlman on Fri Jan 14 11:51:49 2005 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H .239292 2 C -.239292 3 C -.239292 4 C -.239292 5 C -.239292 6 C -.239292 7 C -.239292 8 H .239292 9 H .239292 10 H .239292 11 H .239292 12 H .239292 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -31.4708 XY .0000 YY -31.4708 XZ .0000 YZ .0000 ZZ -40.9904 Traceless Quadrupole Moments (Debye-Ang) QXX 9.5196 QYY 9.5196 QZZ -19.0392 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -257.1709 XXXY .0000 XXYY -85.7236 XYYY .0000 YYYY -257.1709 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -61.7476 XYZZ .0000 YYZZ -61.7476 XZZZ .0000 YZZZ .0000 ZZZZ -43.7331 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 626.2326 XXXY .0000 XXXZ .0000 XXYY 208.7442 XXYZ .0000 XXZZ -834.9768 XYYY .0000 XYYZ .0000 XYZZ .0000 XZZZ .0000 YYYY 626.2326 YYYZ .0000 YYZZ -834.9768 YZZZ .0000 ZZZZ 1669.9535 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Fri Jan 14 11:51:49 2005 - ------------------------------------------------- Calculating MO derivatives via CPSCF 1 3 36 .209668 .041361 2 3 36 .036172 .005676 3 3 36 .004906 .000686 4 23 16 .000426 .000075 5 39 0 .000000 .000000 Roots Converged Calculating analytic Hessian of the SCF energy Polarizability Matrix (a.u.) 1 2 3 1 -64.9250387 0.0000000 0.0000000 2 0.0000000 -64.9250384 0.0000000 3 0.0000000 0.0000000 -14.3037802 Direct stationary perturbation theory relativistic correction: rels = .057407991424 relv = -.241479497585 rel2e = .098892377726 E_rel = -.085179128435 Gradient time: CPU 21.92 s wall 37.00 s ------------------------------------------------- - Entering vibman on Fri Jan 14 11:52:26 2005 - ------------------------------------------------- ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Frequency: 466.86 466.86 698.36 IR Intens: .000 .000 .000 X Y Z X Y Z X Y Z H .000 .000 -.530 .000 .000 .000 -.361 .000 .000 C .000 .000 -.230 .000 .000 .000 -.362 .000 .000 C .000 .000 -.230 .000 .000 .000 .362 .000 .000 C .000 .000 .115 .000 .000 .199 -.029 .226 .000 C .000 .000 .115 .000 .000 -.199 -.029 -.226 .000 C .000 .000 .115 .000 .000 .199 .029 -.226 .000 C .000 .000 .115 .000 .000 -.199 .029 .226 .000 H .000 .000 .265 .000 .000 .459 .252 .063 .000 H .000 .000 .265 .000 .000 -.459 .252 -.063 .000 H .000 .000 .265 .000 .000 .459 -.252 -.063 .000 H .000 .000 .265 .000 .000 -.459 -.252 .063 .000 H .000 .000 -.530 .000 .000 .000 .361 .000 .000 Frequency: 698.36 785.98 819.97 IR Intens: .000 152.482 .000 X Y Z X Y Z X Y Z H .000 .215 .000 .000 .000 -.407 .000 .000 .375 C .000 -.159 .000 .000 .000 .034 .000 .000 .160 C .000 .159 .000 .000 .000 .034 .000 .000 -.160 C -.226 -.232 .000 .000 .000 .034 .000 .000 -.160 C .226 -.232 .000 .000 .000 .034 .000 .000 -.160 C .226 .232 .000 .000 .000 .034 .000 .000 .160 C -.226 .232 .000 .000 .000 .034 .000 .000 .160 H -.063 -.325 .000 .000 .000 -.407 .000 .000 -.375 H .063 -.325 .000 .000 .000 -.407 .000 .000 -.375 H .063 .325 .000 .000 .000 -.407 .000 .000 .375 H -.063 .325 .000 .000 .000 -.407 .000 .000 .375 H .000 -.215 .000 .000 .000 -.407 .000 .000 -.375 Frequency: 996.21 996.21 1077.56 IR Intens: .000 .000 .000 X Y Z X Y Z X Y Z H .000 .000 -.571 .000 .000 .000 .302 .000 .000 C .000 .000 .085 .000 .000 .000 .275 .000 .000 C .000 .000 -.085 .000 .000 .000 -.275 .000 .000 C .000 .000 .043 .000 .000 .074 .137 .238 .000 C .000 .000 .043 .000 .000 -.074 .137 -.238 .000 C .000 .000 -.043 .000 .000 -.074 -.137 -.238 .000 C .000 .000 -.043 .000 .000 .074 -.137 .238 .000 H .000 .000 -.286 .000 .000 -.495 .151 .261 .000 H .000 .000 -.286 .000 .000 .495 .151 -.261 .000 H .000 .000 .286 .000 .000 .495 -.151 -.261 .000 H .000 .000 .286 .000 .000 -.495 -.151 .261 .000 H .000 .000 .571 .000 .000 .000 -.302 .000 .000 Frequency: 1136.49 1136.49 1147.83 IR Intens: 3.628 3.628 .000 X Y Z X Y Z X Y Z H .000 .536 .000 .141 .000 .000 .289 .000 .000 C .000 .097 .000 .131 .000 .000 .288 .000 .000 C .000 .097 .000 .131 .000 .000 .288 .000 .000 C -.099 -.074 .000 -.040 .099 .000 -.144 -.250 .000 C .099 -.074 .000 -.040 -.099 .000 -.144 .250 .000 C -.099 -.074 .000 -.040 .099 .000 -.144 -.250 .000 C .099 -.074 .000 -.040 -.099 .000 -.144 .250 .000 H -.293 .028 .000 -.367 .293 .000 -.145 -.250 .000 H .293 .028 .000 -.367 -.293 .000 -.145 .250 .000 H -.293 .028 .000 -.367 .293 .000 -.145 -.250 .000 H .293 .028 .000 -.367 -.293 .000 -.145 .250 .000 H .000 .536 .000 .141 .000 .000 .289 .000 .000 Frequency: 1157.13 1157.13 1200.74 IR Intens: .000 .000 .000 X Y Z X Y Z X Y Z H .000 .000 .567 .000 .000 .000 .000 .000 .401 C .000 .000 -.110 .000 .000 .000 .000 .000 -.079 C .000 .000 -.110 .000 .000 .000 .000 .000 .079 C .000 .000 .055 .000 .000 -.095 .000 .000 .079 C .000 .000 .055 .000 .000 .095 .000 .000 .079 C .000 .000 .055 .000 .000 -.095 .000 .000 -.079 C .000 .000 .055 .000 .000 .095 .000 .000 -.079 H .000 .000 -.283 .000 .000 .491 .000 .000 -.401 H .000 .000 -.283 .000 .000 -.491 .000 .000 -.401 H .000 .000 -.283 .000 .000 .491 .000 .000 .401 H .000 .000 -.283 .000 .000 -.491 .000 .000 .401 H .000 .000 .567 .000 .000 .000 .000 .000 -.401 Frequency: 1233.41 1323.13 1323.13 IR Intens: .000 .000 .000 X Y Z X Y Z X Y Z H .000 .361 .000 -.003 .000 .000 .000 -.573 .000 C .000 .191 .000 -.003 .000 .000 .000 -.074 .000 C .000 .191 .000 .003 .000 .000 .000 .074 .000 C .166 -.096 .000 .056 -.030 .000 -.030 .021 .000 C -.166 -.096 .000 .056 .030 .000 .030 .021 .000 C .166 -.096 .000 -.056 .030 .000 .030 -.021 .000 C -.166 -.096 .000 -.056 -.030 .000 -.030 -.021 .000 H .312 -.180 .000 .430 -.246 .000 -.246 .146 .000 H -.312 -.180 .000 .430 .246 .000 .246 .146 .000 H .312 -.180 .000 -.430 .246 .000 .246 -.146 .000 H -.312 -.180 .000 -.430 -.246 .000 -.246 -.146 .000 H .000 .361 .000 .003 .000 .000 .000 .573 .000 Frequency: 1365.78 1544.34 1658.00 IR Intens: .000 .000 16.005 X Y Z X Y Z X Y Z H .000 .403 .000 .000 -.404 .000 .099 .000 .000 C .000 -.064 .000 .000 .060 .000 .080 .000 .000 C .000 -.064 .000 .000 -.060 .000 .080 .000 .000 C -.055 .032 .000 -.052 .030 .000 -.080 .092 .000 C .055 .032 .000 .052 .030 .000 -.080 -.092 .000 C -.055 .032 .000 .052 -.030 .000 -.080 .092 .000 C .055 .032 .000 -.052 -.030 .000 -.080 -.092 .000 H .349 -.202 .000 .350 -.202 .000 .435 -.194 .000 H -.349 -.202 .000 -.350 -.202 .000 .435 .194 .000 H .349 -.202 .000 -.350 .202 .000 .435 -.194 .000 H -.349 -.202 .000 .350 .202 .000 .435 .194 .000 H .000 .403 .000 .000 .404 .000 .099 .000 .000 Frequency: 1658.00 1762.99 1762.99 IR Intens: 16.005 .000 .000 X Y Z X Y Z X Y Z H .000 -.547 .000 .000 -.454 .000 -.157 .000 .000 C .000 .134 .000 .000 .290 .000 -.137 .000 .000 C .000 .134 .000 .000 -.290 .000 .137 .000 .000 C -.092 -.026 .000 .066 -.175 .000 .252 -.066 .000 C .092 -.026 .000 -.066 -.175 .000 .252 .066 .000 C -.092 -.026 .000 -.066 .175 .000 -.252 .066 .000 C .092 -.026 .000 .066 .175 .000 -.252 -.066 .000 H .194 -.211 .000 -.264 -.004 .000 -.301 .264 .000 H -.194 -.211 .000 .264 -.004 .000 -.301 -.264 .000 H .194 -.211 .000 .264 .004 .000 .301 -.264 .000 H -.194 -.211 .000 -.264 .004 .000 .301 .264 .000 H .000 -.547 .000 .000 .454 .000 .157 .000 .000 Frequency: 3342.49 3352.45 3352.45 IR Intens: .000 .000 .000 X Y Z X Y Z X Y Z H -.407 .000 .000 .575 .000 .000 .000 .004 .000 C .034 .000 .000 -.049 .000 .000 .000 -.002 .000 C .034 .000 .000 .049 .000 .000 .000 .002 .000 C -.017 -.030 .000 .014 .020 .000 .020 .038 .000 C -.017 .030 .000 .014 -.020 .000 -.020 .038 .000 C -.017 -.030 .000 -.014 -.020 .000 -.020 -.038 .000 C -.017 .030 .000 -.014 .020 .000 .020 -.038 .000 H .203 .352 .000 -.147 -.248 .000 -.248 -.432 .000 H .203 -.352 .000 -.147 .248 .000 .248 -.432 .000 H .203 .352 .000 .147 .248 .000 .248 .432 .000 H .203 -.352 .000 .147 -.248 .000 -.248 .432 .000 H -.407 .000 .000 -.575 .000 .000 .000 -.004 .000 Frequency: 3370.76 3370.76 3385.21 IR Intens: 38.709 38.709 .000 X Y Z X Y Z X Y Z H .000 .005 .000 .575 .000 .000 -.407 .000 .000 C .000 -.003 .000 -.051 .000 .000 .037 .000 .000 C .000 -.003 .000 -.051 .000 .000 -.037 .000 .000 C .024 .038 .000 -.010 -.024 .000 .019 .032 .000 C -.024 .038 .000 -.010 .024 .000 .019 -.032 .000 C .024 .038 .000 -.010 -.024 .000 -.019 -.032 .000 C -.024 .038 .000 -.010 .024 .000 -.019 .032 .000 H -.251 -.430 .000 .140 .251 .000 -.203 -.352 .000 H .251 -.430 .000 .140 -.251 .000 -.203 .352 .000 H -.251 -.430 .000 .140 .251 .000 .203 .352 .000 H .251 -.430 .000 .140 -.251 .000 .203 -.352 .000 H .000 .005 .000 .575 .000 .000 .407 .000 .000 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 68.259 kcal/mol Atom 1 Element H Has Mass 1.00783 Atom 2 Element C Has Mass 12.00000 Atom 3 Element C Has Mass 12.00000 Atom 4 Element C Has Mass 12.00000 Atom 5 Element C Has Mass 12.00000 Atom 6 Element C Has Mass 12.00000 Atom 7 Element C Has Mass 12.00000 Atom 8 Element H Has Mass 1.00783 Atom 9 Element H Has Mass 1.00783 Atom 10 Element H Has Mass 1.00783 Atom 11 Element H Has Mass 1.00783 Atom 12 Element H Has Mass 1.00783 Molecular Mass: 78.046980 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 311.72301 311.72301 623.44601 X 1.00000 .00000 .00000 Y .00000 1.00000 .00000 Z .00000 .00000 1.00000 Rotational Symmetry Number is 12 The Molecule is a Symmetric Top Translational Enthalpy: .889 kcal/mol Rotational Enthalpy: .889 kcal/mol Vibrational Enthalpy: 68.987 kcal/mol gas constant (RT): .593 kcal/mol Translational Entropy: 38.980 cal/mol.K Rotational Entropy: 20.670 cal/mol.K Vibrational Entropy: 3.213 cal/mol.K Total Enthalpy: 71.358 kcal/mol Total Entropy: 62.862 cal/mol.K Total job wall time: 40.00 s ENDVOUTPUT