******************************************************************************* ** Site#: 6211 For non-commercial use only Version 12.310L ** ******************************************************************************* ** Cite this work as: MOPAC2012, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 12.310L web: HTTP://OpenMOPAC.net Days remaining: 341 ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Fri Nov 30 15:23:01 2012 * * AM1 - The AM1 Hamiltonian to be used * SPARKLE - 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: 0.277 TIME LEFT: 2.00D GRAD.: 437.393 HEAT: -2095.058 CYCLE: 646 TIME: 0.128 TIME LEFT: 2.00D GRAD.: 0.291 HEAT: -2261.559 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 MOPAC2012 (Version: 12.310L) Fri Nov 30 15:24:50 2012 No. of days left = 341 FINAL HEAT OF FORMATION = -2261.55884 KCAL/MOL = -9462.36220 KJ/MOL TOTAL ENERGY = -14587.08641 EV ELECTRONIC ENERGY = -126453.43327 EV POINT GROUP: C1 CORE-CORE REPULSION = 111866.34687 EV COSMO AREA = 493.15 SQUARE ANGSTROMS COSMO VOLUME = 747.41 CUBIC ANGSTROMS GRADIENT NORM = 0.20569 IONIZATION POTENTIAL = 10.149232 EV HOMO LUMO ENERGIES (EV) = -10.149 -1.128 NO. OF FILLED LEVELS = 142 MOLECULAR WEIGHT = 914.256 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance F 42 F 36 10.72874 F 32 F 45 10.72245 H 56 F 38 8.92551 SCF CALCULATIONS = 1043 COMPUTATION TIME = 1 MINUTES AND 48.601 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Tb -0.12693099 * -0.18679483 * 0.01504108 * 2 O 2.26355120 * -0.35115537 * -0.11266648 * 3 O -1.75278851 * 1.57552997 * -0.06205822 * 4 O 0.84860554 * -1.99921965 * -1.21140804 * 5 O -1.82757056 * -1.20379907 * 1.36155441 * 6 O -2.01600063 * -0.40243016 * -1.44572501 * 7 O 0.46724736 * -1.73709436 * 1.74408578 * 8 O 0.08972127 * 1.22316904 * 2.04188558 * 9 O 1.01964076 * 1.99802924 * -0.18599728 * 10 O 0.46007397 * 0.63134278 * -2.25440282 * 11 C 1.25467259 * -3.36060469 * 3.35744553 * 12 C 0.11966995 * -2.58817138 * 2.63346136 * 13 C -1.22583054 * -2.80343352 * 2.96925782 * 14 C -2.17203781 * -2.04538262 * 2.25983720 * 15 C -3.68802180 * -2.18276675 * 2.56297200 * 16 C 1.68598069 * -3.88477834 * -2.46616598 * 17 C 1.89918483 * -2.63022476 * -1.57615640 * 18 C 3.19234124 * -2.19708161 * -1.24092084 * 19 C 3.28805169 * -1.02001814 * -0.48585122 * 20 C 4.67276435 * -0.43415775 * -0.09678663 * 21 C -3.33962913 * 3.39555637 * -0.00051617 * 22 C -2.87701574 * 2.00103190 * -0.50186708 * 23 C -3.65493137 * 1.28268921 * -1.41777661 * 24 C -3.13922459 * 0.04943066 * -1.85329733 * 25 C -3.90329497 * -0.80457420 * -2.90159682 * 26 C -0.07196341 * 0.88343750 * 3.45400017 * 27 C 0.29889788 * 2.68098784 * 2.00603432 * 28 C 1.27952354 * 2.96595756 * 0.88165874 * 29 C 1.79574374 * 2.43764621 * -1.35096422 * 30 C 1.08103251 * 1.91327613 * -2.58570580 * 31 C 0.15710995 * -0.03856589 * -3.52898183 * 32 F 0.82460793 * -4.39257156 * 4.15010870 * 33 F 1.99363307 * -2.56163532 * 4.19408281 * 34 F 2.16504609 * -3.92599010 * 2.50485094 * 35 F -4.47224142 * -2.23223178 * 1.44173582 * 36 F -4.02274255 * -3.30238773 * 3.27910159 * 37 F -4.18128422 * -1.13474150 * 3.29958129 * 38 F 1.17256490 * -3.56755643 * -3.70006433 * 39 F 0.81333475 * -4.79627027 * -1.93586458 * 40 F 2.82510951 * -4.59725936 * -2.73427077 * 41 F 4.87589630 * -0.34684270 * 1.25503726 * 42 F 5.75077073 * -1.12897372 * -0.57583603 * 43 F 4.85203062 * 0.84822629 * -0.56034262 * 44 F -2.96021938 * 3.67153940 * 1.28884633 * 45 F -2.81910949 * 4.43003432 * -0.73931166 * 46 F -4.69378386 * 3.59317991 * -0.02022450 * 47 F -5.15783651 * -0.34601799 * -3.20641290 * 48 F -3.24893563 * -0.86072107 * -4.10847193 * 49 F -4.08077896 * -2.10928324 * -2.52911229 * 50 H -1.52394725 * -3.53965011 * 3.72353171 * 51 H 4.08187633 * -2.76081690 * -1.54372481 * 52 H -4.62674300 * 1.65236024 * -1.76313679 * 53 H -0.35187804 * -0.19581763 * 3.52188080 * 54 H 0.90281348 * 1.05978305 * 3.96863248 * 55 H -0.88800750 * 1.51473223 * 3.88063388 * 56 H 0.72170159 * 3.04603475 * 2.97438027 * 57 H -0.71240285 * 3.12624770 * 1.80738808 * 58 H 2.34251434 * 2.81924113 * 1.20317797 * 59 H 1.11232319 * 4.00275298 * 0.49335876 * 60 H 1.84795302 * 3.55374865 * -1.39159295 * 61 H 2.81702073 * 1.98696941 * -1.22988888 * 62 H 0.25630884 * 2.59751755 * -2.91118803 * 63 H 1.83237490 * 1.77012113 * -3.40422212 * 64 H 0.65005621 * -1.04134997 * -3.47640365 * 65 H 0.53823481 * 0.53925189 * -4.40047102 * 66 H -0.95624723 * -0.13189537 * -3.58085723 * Empirical Formula: C21 H17 O9 Tb F18 = 66 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -52.40028 -52.33694 -52.15463 -52.12908 -52.11107 -52.07382 -49.11402 -49.08081 -49.05901 -49.01821 -48.88672 -48.85653 -48.84532 -48.83032 -48.82709 -48.80735 -48.79165 -48.76450 -41.17547 -40.46786 -40.45908 -40.41447 -40.11292 -39.17755 -38.45860 -38.41773 -38.35976 -33.28539 -33.03883 -32.99032 -32.93606 -31.52947 -29.74454 -29.69598 -29.61732 -28.55608 -28.44161 -27.45225 -27.41793 -27.31013 -25.41342 -24.86411 -23.93452 -23.89636 -23.77921 -21.95470 -21.90759 -21.82872 -20.29913 -20.24533 -20.15667 -20.01030 -19.97342 -19.94922 -19.87989 -19.83907 -19.76387 -19.68845 -19.67747 -19.66347 -19.58979 -19.38929 -19.34476 -19.27989 -19.21309 -19.00806 -18.91836 -18.85892 -18.85190 -18.45055 -18.36432 -17.77583 -17.57460 -17.54389 -17.45730 -17.40273 -17.17804 -16.33396 -16.27035 -16.20015 -16.11282 -16.06955 -16.06607 -16.02695 -15.83809 -15.74929 -15.74417 -15.67911 -15.57318 -15.51337 -15.48534 -15.48163 -15.46328 -15.45535 -15.40755 -15.40186 -15.36658 -15.17487 -15.11007 -15.03542 -14.98349 -14.94919 -14.91334 -14.90380 -14.89226 -14.88512 -14.87938 -14.86336 -14.82720 -14.82618 -14.81463 -14.79177 -14.75916 -14.66310 -14.64934 -14.63076 -14.62779 -14.62411 -14.61301 -14.58874 -14.55184 -14.54351 -14.49675 -14.38701 -14.36668 -14.35673 -14.27788 -14.06184 -13.78360 -13.36961 -12.96134 -12.57785 -12.47993 -12.41375 -12.37233 -12.36178 -11.65662 -11.61870 -11.53259 -10.19567 -10.15531 -10.14923 -1.12848 -1.09030 -1.06254 0.57664 0.66675 0.70409 0.80397 0.83597 0.87856 0.88350 1.14970 1.26499 1.30448 1.33629 1.38843 2.08587 2.18356 2.45927 2.53075 2.60429 2.67339 2.69855 2.71151 2.79072 2.83366 2.88575 2.90118 2.94318 2.98466 2.99283 3.00857 3.03175 3.06093 3.09225 3.11134 3.13072 3.16378 3.18165 3.19335 3.21804 3.24568 3.27483 3.29541 3.29912 3.31144 3.34043 3.37225 3.41096 3.43776 3.45291 3.49927 3.51457 3.60687 3.71308 3.75377 3.76332 3.79660 3.89132 4.25873 4.30170 4.32843 5.21120 5.24952 5.26798 5.29591 5.30870 5.33959 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 -0.651059 6.6511 1.90796 4.74310 3 O -0.658175 6.6582 1.90812 4.75006 4 O -0.652550 6.6525 1.90723 4.74532 5 O -0.652149 6.6521 1.90741 4.74474 6 O -0.644723 6.6447 1.90711 4.73762 7 O -0.653504 6.6535 1.90782 4.74569 8 O -0.476008 6.4760 1.88351 4.59250 9 O -0.456818 6.4568 1.88320 4.57362 10 O -0.473154 6.4732 1.88314 4.59002 11 C 0.408504 3.5915 1.19910 2.39240 12 C 0.327493 3.6725 1.21784 2.45467 13 C -0.438484 4.4385 1.22546 3.21302 14 C 0.332833 3.6672 1.21813 2.44903 15 C 0.408480 3.5915 1.19871 2.39281 16 C 0.407023 3.5930 1.19954 2.39344 17 C 0.337589 3.6624 1.21744 2.44497 18 C -0.428965 4.4290 1.22319 3.20578 19 C 0.334083 3.6659 1.21537 2.45054 20 C 0.404411 3.5956 1.20303 2.39256 21 C 0.404134 3.5959 1.20325 2.39261 22 C 0.331547 3.6685 1.21458 2.45387 23 C -0.428581 4.4286 1.22323 3.20535 24 C 0.340402 3.6596 1.21781 2.44179 25 C 0.407197 3.5928 1.19946 2.39334 26 C -0.056845 4.0568 1.25101 2.80583 27 C -0.018611 4.0186 1.24934 2.76927 28 C -0.013310 4.0133 1.24675 2.76656 29 C -0.017789 4.0178 1.24879 2.76900 30 C -0.014469 4.0145 1.24561 2.76886 31 C -0.062548 4.0625 1.25516 2.80739 32 F -0.154865 7.1549 1.92474 5.23013 33 F -0.158557 7.1586 1.92539 5.23316 34 F -0.146340 7.1463 1.92470 5.22164 35 F -0.144787 7.1448 1.92470 5.22009 36 F -0.154741 7.1547 1.92478 5.22996 37 F -0.157607 7.1576 1.92546 5.23215 38 F -0.160745 7.1607 1.92551 5.23523 39 F -0.143085 7.1431 1.92466 5.21843 40 F -0.154652 7.1547 1.92461 5.23004 41 F -0.148387 7.1484 1.92475 5.22364 42 F -0.151833 7.1518 1.92432 5.22751 43 F -0.173143 7.1731 1.92526 5.24788 44 F -0.162615 7.1626 1.92444 5.23818 45 F -0.163769 7.1638 1.92550 5.23827 46 F -0.148244 7.1482 1.92437 5.22388 47 F -0.153971 7.1540 1.92462 5.22935 48 F -0.163167 7.1632 1.92550 5.23767 49 F -0.139947 7.1399 1.92469 5.21526 50 H 0.185654 0.8143 0.81435 51 H 0.184512 0.8155 0.81549 52 H 0.183880 0.8161 0.81612 53 H 0.116559 0.8834 0.88344 54 H 0.094999 0.9050 0.90500 55 H 0.096907 0.9031 0.90309 56 H 0.118731 0.8813 0.88127 57 H 0.136076 0.8639 0.86392 58 H 0.113527 0.8865 0.88647 59 H 0.111528 0.8885 0.88847 60 H 0.113207 0.8868 0.88679 61 H 0.128975 0.8710 0.87102 62 H 0.109100 0.8909 0.89090 63 H 0.114508 0.8855 0.88549 64 H 0.115651 0.8843 0.88435 65 H 0.094945 0.9051 0.90505 66 H 0.115742 0.8843 0.88426 DIPOLE X Y Z TOTAL POINT-CHG. 4.070 9.666 -0.870 10.524 HYBRID 0.090 0.096 0.060 0.145 SUM 4.160 9.762 -0.810 10.642 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Tb -0.1269 -0.1868 0.0150 2 O 2.2636 -0.3512 -0.1127 3 O -1.7528 1.5755 -0.0621 4 O 0.8486 -1.9992 -1.2114 5 O -1.8276 -1.2038 1.3616 6 O -2.0160 -0.4024 -1.4457 7 O 0.4672 -1.7371 1.7441 8 O 0.0897 1.2232 2.0419 9 O 1.0196 1.9980 -0.1860 10 O 0.4601 0.6313 -2.2544 11 C 1.2547 -3.3606 3.3574 12 C 0.1197 -2.5882 2.6335 13 C -1.2258 -2.8034 2.9693 14 C -2.1720 -2.0454 2.2598 15 C -3.6880 -2.1828 2.5630 16 C 1.6860 -3.8848 -2.4662 17 C 1.8992 -2.6302 -1.5762 18 C 3.1923 -2.1971 -1.2409 19 C 3.2881 -1.0200 -0.4859 20 C 4.6728 -0.4342 -0.0968 21 C -3.3396 3.3956 -0.0005 22 C -2.8770 2.0010 -0.5019 23 C -3.6549 1.2827 -1.4178 24 C -3.1392 0.0494 -1.8533 25 C -3.9033 -0.8046 -2.9016 26 C -0.0720 0.8834 3.4540 27 C 0.2989 2.6810 2.0060 28 C 1.2795 2.9660 0.8817 29 C 1.7957 2.4376 -1.3510 30 C 1.0810 1.9133 -2.5857 31 C 0.1571 -0.0386 -3.5290 32 F 0.8246 -4.3926 4.1501 33 F 1.9936 -2.5616 4.1941 34 F 2.1650 -3.9260 2.5049 35 F -4.4722 -2.2322 1.4417 36 F -4.0227 -3.3024 3.2791 37 F -4.1813 -1.1347 3.2996 38 F 1.1726 -3.5676 -3.7001 39 F 0.8133 -4.7963 -1.9359 40 F 2.8251 -4.5973 -2.7343 41 F 4.8759 -0.3468 1.2550 42 F 5.7508 -1.1290 -0.5758 43 F 4.8520 0.8482 -0.5603 44 F -2.9602 3.6715 1.2888 45 F -2.8191 4.4300 -0.7393 46 F -4.6938 3.5932 -0.0202 47 F -5.1578 -0.3460 -3.2064 48 F -3.2489 -0.8607 -4.1085 49 F -4.0808 -2.1093 -2.5291 50 H -1.5239 -3.5397 3.7235 51 H 4.0819 -2.7608 -1.5437 52 H -4.6267 1.6524 -1.7631 53 H -0.3519 -0.1958 3.5219 54 H 0.9028 1.0598 3.9686 55 H -0.8880 1.5147 3.8806 56 H 0.7217 3.0460 2.9744 57 H -0.7124 3.1262 1.8074 58 H 2.3425 2.8192 1.2032 59 H 1.1123 4.0028 0.4934 60 H 1.8480 3.5537 -1.3916 61 H 2.8170 1.9870 -1.2299 62 H 0.2563 2.5975 -2.9112 63 H 1.8324 1.7701 -3.4042 64 H 0.6501 -1.0413 -3.4764 65 H 0.5382 0.5393 -4.4005 66 H -0.9562 -0.1319 -3.5809 ATOMIC ORBITAL ELECTRON POPULATIONS 1.90796 1.45565 1.64008 1.64738 1.90812 1.29783 1.78458 1.66764 1.90723 1.43213 1.65217 1.66102 1.90741 1.86647 1.45628 1.42199 1.90711 1.29614 1.76110 1.68037 1.90782 1.86716 1.44979 1.42874 1.88351 1.95105 1.29416 1.34729 1.88320 1.73784 1.55310 1.28267 1.88314 1.83065 1.37291 1.38646 1.19910 0.83088 0.78216 0.77936 1.21784 0.88386 0.78370 0.78711 1.22546 0.89558 1.16015 1.15728 1.21813 0.87192 0.78753 0.78958 1.19871 0.89176 0.74654 0.75451 1.19954 0.74987 0.84568 0.79789 1.21744 0.87239 0.81136 0.76122 1.22319 0.97078 1.03860 1.19640 1.21537 0.84460 0.84007 0.76588 1.20303 0.86890 0.76450 0.75917 1.20325 0.75868 0.87514 0.75880 1.21458 0.82999 0.83280 0.79109 1.22323 1.07325 0.99077 1.14133 1.21781 0.81977 0.84280 0.77922 1.19946 0.77869 0.79938 0.81527 1.25101 1.02220 1.02977 0.75386 1.24934 1.01369 0.76955 0.98603 1.24675 1.00230 0.91724 0.84702 1.24879 0.95459 1.00851 0.80590 1.24561 0.97540 0.82496 0.96850 1.25516 1.03506 0.96745 0.80488 1.92474 1.90691 1.58627 1.73695 1.92539 1.76588 1.75381 1.71348 1.92470 1.66035 1.84187 1.71942 1.92470 1.73379 1.95561 1.53069 1.92478 1.91918 1.53023 1.78055 1.92546 1.87228 1.58866 1.77121 1.92551 1.86914 1.93536 1.43074 1.92466 1.69166 1.65730 1.86947 1.92461 1.52132 1.77700 1.93172 1.92475 1.94595 1.95394 1.32376 1.92432 1.54490 1.80015 1.88245 1.92526 1.95206 1.40400 1.89182 1.92444 1.91245 1.93358 1.39214 1.92550 1.87205 1.58397 1.78225 1.92437 1.32051 1.94601 1.95735 1.92462 1.41034 1.89508 1.92393 1.92550 1.82359 1.96028 1.45381 1.92469 1.94521 1.35209 1.91796 0.81435 0.81549 0.81612 0.88344 0.90500 0.90309 0.88127 0.86392 0.88647 0.88847 0.88679 0.87102 0.89090 0.88549 0.88435 0.90505 0.88426 TOTAL CPU TIME: 108.60 SECONDS == MOPAC DONE ==