******************************************************************************* ** Site#: 6270 For non-commercial use only Version 9.189L ** ******************************************************************************* ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 9.189L web: HTTP://OpenMOPAC.net ** ******************************************************************************* ** ** ** MOPAC2009 ** ** ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Fri Dec 4 14:10:24 2009 * * AM1 - The AM1 Hamiltonian to be used * SPARKLES - Use SPARKLES when they exist. * * * * CHARGE ON SYSTEM = 0 * * * * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * BFGS - USE THE BFGS GEOMETRY OPTIMIZER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .250 ******************************************************************************* AM1 SPARKLE CHARGE=0 BFGS GNORM=.25 XYZ Terbium complex, CCDC: BAFWUB ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Tb 0.00000000 * 0.00000000 * 0.00000000 * 2 O 2.35460003 * 0.00000000 * 0.00000000 * 3 O -1.66780243 * 1.66266658 * 0.00000000 * 4 O 0.69529739 * -1.97123720 * -1.10163938 * 5 O -1.82327799 * -0.82994203 * 1.26152151 * 6 O -1.75949772 * -0.72074178 * -1.46333161 * 7 O 0.76193067 * -1.64816487 * 1.61761103 * 8 O 0.35673262 * 1.19729168 * 2.18345545 * 9 O 0.94596277 * 2.34347427 * -0.19619880 * 10 O 0.57554654 * 0.77563674 * -2.32636865 * 11 C 1.21332643 * -3.51716315 * 2.94161161 * 12 C 0.21179617 * -2.54809268 * 2.26978429 * 13 C -1.14411846 * -2.74128564 * 2.49804790 * 14 C -2.06640559 * -1.82406792 * 1.99479073 * 15 C -3.53171530 * -1.95024561 * 2.39112997 * 16 C 1.65778051 * -4.04664330 * -1.56812302 * 17 C 1.79080506 * -2.59390281 * -1.10322351 * 18 C 3.03716373 * -2.14452240 * -0.70971637 * 19 C 3.21602831 * -0.86753362 * -0.20295594 * 20 C 4.64904265 * -0.40159306 * 0.13548255 * 21 C -3.55273437 * 3.02457985 * 0.03961577 * 22 C -2.84839532 * 1.73552756 * -0.41912496 * 23 C -3.52642854 * 0.86151450 * -1.25520610 * 24 C -2.91248247 * -0.28181343 * -1.73423692 * 25 C -3.69581595 * -1.15219738 * -2.71275436 * 26 C -0.33232900 * 0.85787957 * 3.39237102 * 27 C 0.64526680 * 2.59987911 * 2.12625318 * 28 C 1.58810904 * 2.83781433 * 0.98867935 * 29 C 1.66509398 * 2.64162382 * -1.37827937 * 30 C 0.83214668 * 2.17390337 * -2.54014552 * 31 C 0.13799685 * 0.12721776 * -3.54382572 * 32 F 0.65222165 * -4.49295198 * 3.60567875 * 33 F 1.93531228 * -2.91244568 * 3.80877092 * 34 F 2.02046784 * -4.04737133 * 2.08648353 * 35 F -4.31274253 * -1.84500049 * 1.31121258 * 36 F -3.81946278 * -3.08738681 * 2.99391080 * 37 F -3.86800214 * -0.96323394 * 3.22155643 * 38 F 1.04893306 * -4.13259492 * -2.74835428 * 39 F 0.87602396 * -4.73807646 * -0.71496376 * 40 F 2.80470382 * -4.68800699 * -1.67238589 * 41 F 4.70791586 * 0.06430350 * 1.34705781 * 42 F 5.53060605 * -1.38703846 * 0.12062821 * 43 F 5.03364230 * 0.53768602 * -0.66007146 * 44 F -3.47521592 * 3.15495032 * 1.36053613 * 45 F -2.99555823 * 4.08967808 * -0.52043925 * 46 F -4.85278759 * 3.05525950 * -0.26140165 * 47 F -4.65766787 * -0.54314065 * -3.33412358 * 48 F -2.91394789 * -1.70173037 * -3.62966838 * 49 F -4.24309880 * -2.18109583 * -2.10079421 * 50 H -1.38872457 * -3.34125073 * 2.94654955 * 51 H 3.62593939 * -2.66342438 * -0.77603228 * 52 H -4.40329135 * 1.08503375 * -1.60953053 * 53 H -0.44674530 * -0.12184738 * 3.51597845 * 54 H 0.12701103 * 1.21792334 * 3.96851270 * 55 H -1.33664387 * 1.15544728 * 3.30040687 * 56 H 1.03470573 * 2.84288829 * 3.02568630 * 57 H -0.06921479 * 3.10144499 * 1.97654567 * 58 H 2.40652520 * 2.37915413 * 1.09337857 * 59 H 1.78757662 * 3.78732618 * 0.84376259 * 60 H 1.88881987 * 3.42597976 * -1.39890378 * 61 H 2.51288981 * 2.10510796 * -1.33572939 * 62 H -0.05117810 * 2.60721312 * -2.53388237 * 63 H 1.26153692 * 2.23973867 * -3.30579406 * 64 H 0.85641556 * 0.17760432 * -4.23429006 * 65 H -0.64466304 * 0.50759430 * -3.82696021 * 66 H 0.12063319 * -0.77214292 * -3.35178161 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Tb 0.0000 0.0000 0.0000 2 O 2.3546 0.0000 0.0000 3 O -1.6678 1.6627 0.0000 4 O 0.6953 -1.9712 -1.1016 5 O -1.8233 -0.8299 1.2615 6 O -1.7595 -0.7207 -1.4633 7 O 0.7619 -1.6482 1.6176 8 O 0.3567 1.1973 2.1835 9 O 0.9460 2.3435 -0.1962 10 O 0.5755 0.7756 -2.3264 11 C 1.2133 -3.5172 2.9416 12 C 0.2118 -2.5481 2.2698 13 C -1.1441 -2.7413 2.4980 14 C -2.0664 -1.8241 1.9948 15 C -3.5317 -1.9502 2.3911 16 C 1.6578 -4.0466 -1.5681 17 C 1.7908 -2.5939 -1.1032 18 C 3.0372 -2.1445 -0.7097 19 C 3.2160 -0.8675 -0.2030 20 C 4.6490 -0.4016 0.1355 21 C -3.5527 3.0246 0.0396 22 C -2.8484 1.7355 -0.4191 23 C -3.5264 0.8615 -1.2552 24 C -2.9125 -0.2818 -1.7342 25 C -3.6958 -1.1522 -2.7128 26 C -0.3323 0.8579 3.3924 27 C 0.6453 2.5999 2.1263 28 C 1.5881 2.8378 0.9887 29 C 1.6651 2.6416 -1.3783 30 C 0.8321 2.1739 -2.5401 31 C 0.1380 0.1272 -3.5438 32 F 0.6522 -4.4930 3.6057 33 F 1.9353 -2.9124 3.8088 34 F 2.0205 -4.0474 2.0865 35 F -4.3127 -1.8450 1.3112 36 F -3.8195 -3.0874 2.9939 37 F -3.8680 -0.9632 3.2216 38 F 1.0489 -4.1326 -2.7484 39 F 0.8760 -4.7381 -0.7150 40 F 2.8047 -4.6880 -1.6724 41 F 4.7079 0.0643 1.3471 42 F 5.5306 -1.3870 0.1206 43 F 5.0336 0.5377 -0.6601 44 F -3.4752 3.1550 1.3605 45 F -2.9956 4.0897 -0.5204 46 F -4.8528 3.0553 -0.2614 47 F -4.6577 -0.5431 -3.3341 48 F -2.9139 -1.7017 -3.6297 49 F -4.2431 -2.1811 -2.1008 50 H -1.3887 -3.3413 2.9465 51 H 3.6259 -2.6634 -0.7760 52 H -4.4033 1.0850 -1.6095 53 H -0.4467 -0.1218 3.5160 54 H 0.1270 1.2179 3.9685 55 H -1.3366 1.1554 3.3004 56 H 1.0347 2.8429 3.0257 57 H -0.0692 3.1014 1.9765 58 H 2.4065 2.3792 1.0934 59 H 1.7876 3.7873 0.8438 60 H 1.8888 3.4260 -1.3989 61 H 2.5129 2.1051 -1.3357 62 H -0.0512 2.6072 -2.5339 63 H 1.2615 2.2397 -3.3058 64 H 0.8564 0.1776 -4.2343 65 H -0.6447 0.5076 -3.8270 66 H 0.1206 -0.7721 -3.3518 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Tb: (AM1): R.O. FREIRE, G.B. ROCHA, A.M. SIMAS, INORG. CHEM.44 (2005) 3299. Empirical Formula: C21 H17 O9 Tb F18 = 66 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 142 Geometry optimization using BFGS CYCLE: 1 TIME: 0.685 TIME LEFT: 2.00D GRAD.: 437.393 HEAT: -1096.058 CYCLE: 2 TIME: 0.357 TIME LEFT: 2.00D GRAD.: 286.349 HEAT: -1144.225 CYCLE: 525 TIME: 0.493 TIME LEFT: 2.00D GRAD.: 0.282 HEAT: -1262.554 CYCLE: 526 TIME: 0.702 TIME LEFT: 2.00D GRAD.: 0.275 HEAT: -1262.554 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- AM1 SPARKLE CHARGE=0 BFGS GNORM=.25 XYZ Terbium complex, CCDC: BAFWUB PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION MOPAC2009 (Version: 9.189L) Fri Dec 4 14:13:34 2009 FINAL HEAT OF FORMATION = -1262.55402 KCAL = -5282.52600 KJ TOTAL ENERGY = -14587.08620 EV ELECTRONIC ENERGY = -126450.34522 EV POINT GROUP: C1 CORE-CORE REPULSION = 111863.25903 EV COSMO AREA = 493.18 SQUARE ANGSTROMS COSMO VOLUME = 747.53 CUBIC ANGSTROMS GRADIENT NORM = 0.21359 IONIZATION POTENTIAL = 10.150794 EV HOMO LUMO ENERGIES (EV) = -10.151 -1.128 NO. OF FILLED LEVELS = 142 MOLECULAR WEIGHT = 914.256 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance F 45 F 32 11.56886 F 45 F 40 10.49268 F 48 F 33 4.49004 SCF CALCULATIONS = 625 COMPUTATION TIME = 3 MINUTES AND 9.478 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Tb -0.13371567 * -0.19270501 * 0.01427100 * 2 O 2.25656822 * -0.35558383 * -0.11950609 * 3 O -1.75839037 * 1.57025431 * -0.07199136 * 4 O 0.83933108 * -2.00964499 * -1.20752775 * 5 O -1.83127176 * -1.21376595 * 1.36137187 * 6 O -2.02311885 * -0.41400590 * -1.44526098 * 7 O 0.46543603 * -1.73198274 * 1.75153430 * 8 O 0.06819946 * 1.22233527 * 2.03905537 * 9 O 1.01176191 * 1.99261117 * -0.18617469 * 10 O 0.45724439 * 0.62346828 * -2.25459335 * 11 C 1.25853868 * -3.34243756 * 3.37511796 * 12 C 0.12063739 * -2.58050409 * 2.64438401 * 13 C -1.22449153 * -2.80205421 * 2.97814930 * 14 C -2.17336482 * -2.05338685 * 2.26242480 * 15 C -3.68956194 * -2.19799837 * 2.56106206 * 16 C 1.67627515 * -3.89929110 * -2.45753244 * 17 C 1.88943162 * -2.64097648 * -1.57289559 * 18 C 3.18320815 * -2.20508371 * -1.24362624 * 19 C 3.28040608 * -1.02508716 * -0.49343372 * 20 C 4.66598319 * -0.43663041 * -0.11142840 * 21 C -3.33952753 * 3.39533005 * -0.02517041 * 22 C -2.88152840 * 1.99524314 * -0.51509247 * 23 C -3.66112202 * 1.27211594 * -1.42570817 * 24 C -3.14630148 * 0.03617939 * -1.85477737 * 25 C -3.91074135 * -0.82305739 * -2.89848404 * 26 C -0.11410552 * 0.88774858 * 3.45002317 * 27 C 0.28276889 * 2.67926703 * 2.00237123 * 28 C 1.26848969 * 2.96108667 * 0.88171352 * 29 C 1.78981446 * 2.43245586 * -1.34968922 * 30 C 1.08135043 * 1.90375651 * -2.58625590 * 31 C 0.16370595 * -0.05132567 * -3.52885267 * 32 F 0.83182396 * -4.36618052 * 4.18015892 * 33 F 1.99739831 * -2.53275298 * 4.20145428 * 34 F 2.16853948 * -3.91572568 * 2.52741421 * 35 F -4.46983502 * -2.25219840 * 1.43731006 * 36 F -4.02108956 * -3.31851070 * 3.27722648 * 37 F -4.19022565 * -1.15158693 * 3.29501258 * 38 F 1.19965019 * -3.58350228 * -3.70655193 * 39 F 0.77456875 * -4.79097483 * -1.94246315 * 40 F 2.80923650 * -4.63358832 * -2.69066093 * 41 F 4.86253482 * -0.31742335 * 1.23893128 * 42 F 5.74317099 * -1.14771603 * -0.56768309 * 43 F 4.85363129 * 0.83346713 * -0.60460487 * 44 F -2.97105722 * 3.67513644 * 1.26654366 * 45 F -2.80406186 * 4.42225699 * -0.76385533 * 46 F -4.69192201 * 3.60260013 * -0.05948114 * 47 F -5.15591664 * -0.35284044 * -3.22340005 * 48 F -3.24473954 * -0.90554282 * -4.09739704 * 49 F -4.10954684 * -2.11956013 * -2.50862661 * 50 H -1.52007788 * -3.53611431 * 3.73554914 * 51 H 4.07218651 * -2.76956323 * -1.54668956 * 52 H -4.63283680 * 1.64050803 * -1.77270022 * 53 H -0.40007598 * -0.18998882 * 3.51740414 * 54 H 0.85440831 * 1.06114056 * 3.97722857 * 55 H -0.93267853 * 1.52427140 * 3.86379673 * 56 H 0.70354251 * 3.04306966 * 2.97215123 * 57 H -0.72617218 * 3.12808221 * 1.79998940 * 58 H 2.32990675 * 2.81322141 * 1.20778622 * 59 H 1.10460113 * 3.99790040 * 0.49202751 * 60 H 1.83814582 * 3.54868883 * -1.39213441 * 61 H 2.81231601 * 1.98554703 * -1.22491888 * 62 H 0.25907604 * 2.58751947 * -2.91894914 * 63 H 1.83739626 * 1.75686877 * -3.39982800 * 64 H 0.68178275 * -1.04149358 * -3.48093090 * 65 H 0.52373139 * 0.53848144 * -4.40128450 * 66 H -0.94739253 * -0.17229223 * -3.57464458 * Empirical Formula: C21 H17 O9 Tb F18 = 66 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -52.40246 -52.33886 -52.15366 -52.12783 -52.11283 -52.07450 -49.11681 -49.08259 -49.06094 -49.01849 -48.88465 -48.85681 -48.84454 -48.82875 -48.82827 -48.80924 -48.79329 -48.76494 -41.17380 -40.46974 -40.46001 -40.41622 -40.11202 -39.17858 -38.45803 -38.41968 -38.36123 -33.28517 -33.03827 -32.99300 -32.93654 -31.53006 -29.74412 -29.69805 -29.61768 -28.55523 -28.44379 -27.45319 -27.41751 -27.31186 -25.41241 -24.86380 -23.93457 -23.89700 -23.78056 -21.95431 -21.90839 -21.83046 -20.29925 -20.24564 -20.15789 -20.01102 -19.97351 -19.95169 -19.88253 -19.84031 -19.76353 -19.68594 -19.67868 -19.66461 -19.59092 -19.39049 -19.34496 -19.27720 -19.21461 -19.00734 -18.91874 -18.86068 -18.85327 -18.44899 -18.36385 -17.77555 -17.57452 -17.54434 -17.45906 -17.40434 -17.17763 -16.33367 -16.27135 -16.20361 -16.11170 -16.06894 -16.06458 -16.02882 -15.83891 -15.75152 -15.74579 -15.67942 -15.57421 -15.51374 -15.48385 -15.48042 -15.46292 -15.45696 -15.40943 -15.40361 -15.36808 -15.17722 -15.11102 -15.03459 -14.98129 -14.95098 -14.91144 -14.90571 -14.89251 -14.88577 -14.88121 -14.86464 -14.82823 -14.82717 -14.81523 -14.79222 -14.75998 -14.66155 -14.64761 -14.63193 -14.62754 -14.62296 -14.61434 -14.59037 -14.55269 -14.54414 -14.49887 -14.38780 -14.36725 -14.35622 -14.27941 -14.05991 -13.78648 -13.37015 -12.96252 -12.57725 -12.47943 -12.41550 -12.37382 -12.36074 -11.65593 -11.62020 -11.53386 -10.19559 -10.15722 -10.15079 -1.12808 -1.09205 -1.06393 0.57645 0.66622 0.70347 0.80201 0.83649 0.87660 0.88158 1.14924 1.26531 1.30366 1.33583 1.38696 2.08757 2.18424 2.45992 2.53142 2.60574 2.67326 2.69939 2.71189 2.78973 2.83502 2.88723 2.89949 2.94236 2.98366 2.99154 3.00700 3.03062 3.06330 3.08972 3.11032 3.13256 3.16235 3.18070 3.19367 3.21862 3.24432 3.27780 3.29419 3.29786 3.31071 3.33928 3.37217 3.40771 3.43806 3.45203 3.49777 3.51240 3.60331 3.71364 3.75192 3.76230 3.79481 3.88985 4.25916 4.30009 4.32675 5.21141 5.24812 5.26805 5.29432 5.30739 5.33792 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 Tb 3.000000 0.0000 2 O -0.651097 6.6511 1.90796 4.74313 3 O -0.658156 6.6582 1.90813 4.75002 4 O -0.652374 6.6524 1.90723 4.74515 5 O -0.652402 6.6524 1.90741 4.74500 6 O -0.644641 6.6446 1.90710 4.73754 7 O -0.653279 6.6533 1.90781 4.74547 8 O -0.475865 6.4759 1.88353 4.59234 9 O -0.456708 6.4567 1.88317 4.57354 10 O -0.473265 6.4733 1.88312 4.59014 11 C 0.408477 3.5915 1.19913 2.39240 12 C 0.327640 3.6724 1.21789 2.45447 13 C -0.438532 4.4385 1.22548 3.21306 14 C 0.332684 3.6673 1.21815 2.44917 15 C 0.408512 3.5915 1.19868 2.39281 16 C 0.406996 3.5930 1.19953 2.39347 17 C 0.337522 3.6625 1.21744 2.44504 18 C -0.429216 4.4292 1.22321 3.20600 19 C 0.334072 3.6659 1.21536 2.45057 20 C 0.404424 3.5956 1.20302 2.39256 21 C 0.404130 3.5959 1.20328 2.39259 22 C 0.331389 3.6686 1.21456 2.45405 23 C -0.428596 4.4286 1.22324 3.20535 24 C 0.340484 3.6595 1.21783 2.44168 25 C 0.407241 3.5928 1.19943 2.39333 26 C -0.056860 4.0569 1.25102 2.80584 27 C -0.018482 4.0185 1.24928 2.76920 28 C -0.013263 4.0133 1.24671 2.76655 29 C -0.017643 4.0176 1.24879 2.76885 30 C -0.014262 4.0143 1.24561 2.76865 31 C -0.062527 4.0625 1.25515 2.80737 32 F -0.154938 7.1549 1.92473 5.23020 33 F -0.158465 7.1585 1.92539 5.23307 34 F -0.146372 7.1464 1.92470 5.22167 35 F -0.144637 7.1446 1.92470 5.21994 36 F -0.154684 7.1547 1.92478 5.22991 37 F -0.157708 7.1577 1.92547 5.23224 38 F -0.160904 7.1609 1.92554 5.23536 39 F -0.142981 7.1430 1.92464 5.21834 40 F -0.154455 7.1545 1.92462 5.22984 41 F -0.148565 7.1486 1.92474 5.22382 42 F -0.151619 7.1516 1.92430 5.22731 43 F -0.173151 7.1732 1.92528 5.24787 44 F -0.162662 7.1627 1.92444 5.23822 45 F -0.163832 7.1638 1.92550 5.23833 46 F -0.148317 7.1483 1.92435 5.22396 47 F -0.154168 7.1542 1.92462 5.22955 48 F -0.163000 7.1630 1.92549 5.23751 49 F -0.139890 7.1399 1.92469 5.21520 50 H 0.185662 0.8143 0.81434 51 H 0.184498 0.8155 0.81550 52 H 0.183966 0.8160 0.81603 53 H 0.116516 0.8835 0.88348 54 H 0.094992 0.9050 0.90501 55 H 0.096972 0.9030 0.90303 56 H 0.118547 0.8815 0.88145 57 H 0.135790 0.8642 0.86421 58 H 0.113479 0.8865 0.88652 59 H 0.111601 0.8884 0.88840 60 H 0.113119 0.8869 0.88688 61 H 0.128894 0.8711 0.87111 62 H 0.109116 0.8909 0.89088 63 H 0.114474 0.8855 0.88553 64 H 0.114520 0.8855 0.88548 65 H 0.095092 0.9049 0.90491 66 H 0.116706 0.8833 0.88329 DIPOLE X Y Z TOTAL POINT-CHG. 4.036 9.662 -0.863 10.507 HYBRID 0.092 0.097 0.058 0.146 SUM 4.128 9.759 -0.805 10.627 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Tb -0.1337 -0.1927 0.0143 2 O 2.2566 -0.3556 -0.1195 3 O -1.7584 1.5703 -0.0720 4 O 0.8393 -2.0096 -1.2075 5 O -1.8313 -1.2138 1.3614 6 O -2.0231 -0.4140 -1.4453 7 O 0.4654 -1.7320 1.7515 8 O 0.0682 1.2223 2.0391 9 O 1.0118 1.9926 -0.1862 10 O 0.4572 0.6235 -2.2546 11 C 1.2585 -3.3424 3.3751 12 C 0.1206 -2.5805 2.6444 13 C -1.2245 -2.8021 2.9781 14 C -2.1734 -2.0534 2.2624 15 C -3.6896 -2.1980 2.5611 16 C 1.6763 -3.8993 -2.4575 17 C 1.8894 -2.6410 -1.5729 18 C 3.1832 -2.2051 -1.2436 19 C 3.2804 -1.0251 -0.4934 20 C 4.6660 -0.4366 -0.1114 21 C -3.3395 3.3953 -0.0252 22 C -2.8815 1.9952 -0.5151 23 C -3.6611 1.2721 -1.4257 24 C -3.1463 0.0362 -1.8548 25 C -3.9107 -0.8231 -2.8985 26 C -0.1141 0.8877 3.4500 27 C 0.2828 2.6793 2.0024 28 C 1.2685 2.9611 0.8817 29 C 1.7898 2.4325 -1.3497 30 C 1.0814 1.9038 -2.5863 31 C 0.1637 -0.0513 -3.5289 32 F 0.8318 -4.3662 4.1802 33 F 1.9974 -2.5328 4.2015 34 F 2.1685 -3.9157 2.5274 35 F -4.4698 -2.2522 1.4373 36 F -4.0211 -3.3185 3.2772 37 F -4.1902 -1.1516 3.2950 38 F 1.1997 -3.5835 -3.7066 39 F 0.7746 -4.7910 -1.9425 40 F 2.8092 -4.6336 -2.6907 41 F 4.8625 -0.3174 1.2389 42 F 5.7432 -1.1477 -0.5677 43 F 4.8536 0.8335 -0.6046 44 F -2.9711 3.6751 1.2665 45 F -2.8041 4.4223 -0.7639 46 F -4.6919 3.6026 -0.0595 47 F -5.1559 -0.3528 -3.2234 48 F -3.2447 -0.9055 -4.0974 49 F -4.1095 -2.1196 -2.5086 50 H -1.5201 -3.5361 3.7355 51 H 4.0722 -2.7696 -1.5467 52 H -4.6328 1.6405 -1.7727 53 H -0.4001 -0.1900 3.5174 54 H 0.8544 1.0611 3.9772 55 H -0.9327 1.5243 3.8638 56 H 0.7035 3.0431 2.9722 57 H -0.7262 3.1281 1.8000 58 H 2.3299 2.8132 1.2078 59 H 1.1046 3.9979 0.4920 60 H 1.8381 3.5487 -1.3921 61 H 2.8123 1.9855 -1.2249 62 H 0.2591 2.5875 -2.9189 63 H 1.8374 1.7569 -3.3998 64 H 0.6818 -1.0415 -3.4809 65 H 0.5237 0.5385 -4.4013 66 H -0.9474 -0.1723 -3.5746 ATOMIC ORBITAL ELECTRON POPULATIONS 1.90796 1.45627 1.64071 1.64615 1.90813 1.29868 1.78660 1.66475 1.90723 1.43262 1.65302 1.65951 1.90741 1.86751 1.45628 1.42121 1.90710 1.29618 1.76284 1.67853 1.90781 1.86812 1.45002 1.42734 1.88353 1.94852 1.29524 1.34857 1.88317 1.73759 1.55247 1.28347 1.88312 1.83046 1.37304 1.38664 1.19913 0.83128 0.78119 0.77992 1.21789 0.88388 0.78292 0.78767 1.22548 0.89510 1.16233 1.15562 1.21815 0.87217 0.78668 0.79031 1.19868 0.89179 0.74665 0.75437 1.19953 0.75010 0.84610 0.79728 1.21744 0.87245 0.81210 0.76049 1.22321 0.97065 1.03715 1.19821 1.21536 0.84464 0.84060 0.76533 1.20302 0.86907 0.76489 0.75859 1.20328 0.75829 0.87629 0.75801 1.21456 0.83003 0.83369 0.79033 1.22324 1.07316 0.98879 1.14340 1.21783 0.81974 0.84336 0.77858 1.19943 0.77864 0.79995 0.81474 1.25102 1.02131 1.03026 0.75427 1.24928 1.01279 0.77008 0.98634 1.24671 1.00207 0.91733 0.84715 1.24879 0.95443 1.00814 0.80628 1.24561 0.97526 0.82512 0.96827 1.25515 1.03698 0.96526 0.80513 1.92473 1.90786 1.59228 1.73006 1.92539 1.76588 1.74791 1.71929 1.92470 1.66058 1.83872 1.72237 1.92470 1.73596 1.95541 1.52856 1.92478 1.91997 1.52938 1.78055 1.92547 1.86964 1.58995 1.77265 1.92554 1.88156 1.93574 1.41806 1.92464 1.67376 1.66996 1.87461 1.92462 1.52589 1.76580 1.93814 1.92474 1.94702 1.95136 1.32544 1.92430 1.54534 1.79251 1.88946 1.92528 1.95088 1.41442 1.88257 1.92444 1.91509 1.93284 1.39029 1.92550 1.86677 1.58939 1.78216 1.92435 1.32231 1.94451 1.95714 1.92462 1.41855 1.89167 1.91932 1.92549 1.81852 1.95873 1.46027 1.92469 1.94214 1.35944 1.91362 0.81434 0.81550 0.81603 0.88348 0.90501 0.90303 0.88145 0.86421 0.88652 0.88840 0.88688 0.87111 0.89088 0.88553 0.88548 0.90491 0.88329 TOTAL CPU TIME: 189.48 SECONDS == MOPAC DONE ==