******************************************************************************* ** Site#: 6270 For non-commercial use only Version 10.028L ** ******************************************************************************* ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 10.028L web: HTTP://OpenMOPAC.net Days remaining: 351 ** ******************************************************************************* ** ** ** MOPAC2009 ** ** ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Thu Feb 11 12:21:27 2010 * * AM1 - The AM1 Hamiltonian to be used * SPARKLE - Use SPARKLES when they exist. * SINGLET - SPIN STATE DEFINED AS A SINGLET * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES * * * * CHARGE ON SYSTEM = 2 * * * * 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 * AUX - OUTPUT AUXILIARY INFORMATION ******************************************************************************* AM1 XYZ AUX GNORM=0.25 BFGS SPARKLE POLAR(E=(0.0)) CHARGE=2 Singlet Europium complex, CCDC: LOWBEE ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 * 0.00000000 * 0.00000000 * 2 O 2.37949999 * 0.00000000 * 0.00000000 * 3 O 0.95265558 * 2.18843815 * 0.00000000 * 4 O 0.89482990 * -1.01285659 * 2.06134246 * 5 O -0.52131986 * 1.21683223 * -2.09913788 * 6 O -2.08147847 * 1.35304395 * 0.09726086 * 7 O 0.57901471 * -2.43857772 * -0.12913101 * 8 O -2.02142768 * -1.26608257 * -1.15547858 * 9 O -1.86136470 * -1.49363746 * 1.20689809 * 10 N -0.52145819 * 1.35766038 * 2.34127614 * 11 N 1.04824354 * -1.04304641 * -2.36705100 * 12 S -2.44859643 * -2.05847871 * -0.00145943 * 13 N 1.82536061 * 2.53814821 * 0.94821672 * 14 N 3.05749512 * 0.64782944 * -0.95426200 * 15 O -2.37627897 * -3.47712161 * -0.16085482 * 16 C -4.24656893 * -1.75294117 * 0.14723417 * 17 F -4.73147409 * -2.34641694 * 1.22516010 * 18 F -4.87314478 * -2.24370190 * -0.90784077 * 19 F -4.53114538 * -0.46293826 * 0.22823456 * 20 C -0.64124630 * 0.48311962 * -3.34299243 * 21 H -0.83026022 * 1.08687565 * -4.07762344 * 22 H -1.35705790 * -0.17051086 * -3.28622999 * 23 C 0.68934789 * -0.20128021 * -3.54433725 * 24 H 0.64763886 * -0.75861876 * -4.33762796 * 25 H 1.37883100 * 0.46844402 * -3.68469502 * 26 C 0.42439861 * -2.39110089 * -2.51940829 * 27 H 0.78660961 * -2.82564435 * -3.30724151 * 28 H -0.53169053 * -2.28938831 * -2.64841279 * 29 C 0.67612769 * -3.26638465 * -1.30572792 * 30 H 0.01699167 * -3.97968715 * -1.26669958 * 31 H 1.55839316 * -3.66737075 * -1.35941353 * 32 C 0.83456614 * -3.15911181 * 1.10565623 * 33 H 1.33520607 * -3.96869879 * 0.92270519 * 34 H -0.00207458 * -3.40370448 * 1.53304298 * 35 C 1.62190744 * -2.25147272 * 1.99040377 * 36 H 1.71612045 * -2.63845562 * 2.87321771 * 37 H 2.50512730 * -2.10349511 * 1.62133573 * 38 C 1.31249920 * -0.13022613 * 3.12472647 * 39 H 2.01197931 * 0.46546636 * 2.81739684 * 40 H 1.64733380 * -0.64065958 * 3.87983209 * 41 C 0.08169327 * 0.65096052 * 3.51634527 * 42 H -0.57425926 * 0.04657120 * 3.89757985 * 43 H 0.31961096 * 1.30383331 * 4.19500277 * 44 C -2.00685889 * 1.33231521 * 2.48340362 * 45 H -2.25942632 * 1.83880098 * 3.27018857 * 46 H -2.30141175 * 0.41686799 * 2.61026931 * 47 C -2.69541023 * 1.91184080 * 1.27877249 * 48 H -3.63936231 * 1.69292912 * 1.29828682 * 49 H -2.60496287 * 2.87740953 * 1.27589551 * 50 C -2.61955857 * 1.87662028 * -1.13680482 * 51 H -3.21488497 * 2.62180267 * -0.95693223 * 52 H -3.11813942 * 1.18967300 * -1.60794523 * 53 C -1.44325506 * 2.32762306 * -1.95422499 * 54 H -1.74136473 * 2.62629085 * -2.82784749 * 55 H -0.99896649 * 3.07108985 * -1.51502098 * 56 C 3.56635314 * 1.90855425 * -0.64988902 * 57 C 4.44201244 * 2.49667164 * -1.51513645 * 58 H 4.82641934 * 3.31447134 * -1.29317887 * 59 C 4.77270738 * 1.88245946 * -2.74612237 * 60 C 5.67505158 * 2.47782710 * -3.66189231 * 61 H 6.10117855 * 3.27518073 * -3.44642213 * 62 C 5.91617875 * 1.87227860 * -4.86668302 * 63 H 6.51078444 * 2.26266307 * -5.46440437 * 64 C 5.27770453 * 0.67043129 * -5.21305302 * 65 H 5.45710492 * 0.27344673 * -6.03312414 * 66 C 4.39046760 * 0.07388147 * -4.34907143 * 67 H 3.96339168 * -0.71315677 * -4.59423153 * 68 C 4.12795091 * 0.65971854 * -3.08572180 * 69 C 3.25150979 * 0.05665086 * -2.14093725 * 70 C 2.52682593 * -1.23523587 * -2.33341525 * 71 H 2.81493324 * -1.64090238 * -3.16654498 * 72 H 2.75408613 * -1.84008435 * -1.61021189 * 73 C 3.17804427 * 2.50341285 * 0.63503367 * 74 C 4.08007578 * 3.05054591 * 1.49359574 * 75 H 4.97885236 * 3.08197232 * 1.25828909 * 76 C 3.66626232 * 3.57306112 * 2.74529215 * 77 C 4.58679045 * 4.15818470 * 3.64667070 * 78 H 5.48311749 * 4.23374368 * 3.40890409 * 79 C 4.16436940 * 4.61291335 * 4.86296527 * 80 H 4.76848141 * 5.01376107 * 5.44543403 * 81 C 2.81115793 * 4.47553581 * 5.23715862 * 82 H 2.53792498 * 4.77096308 * 6.07558961 * 83 C 1.88888594 * 3.91624421 * 4.38680021 * 84 H 1.00025903 * 3.83350982 * 4.65151138 * 85 C 2.29423058 * 3.46339729 * 3.10243952 * 86 C 1.37714732 * 2.92817846 * 2.14873380 * 87 C -0.09930250 * 2.78691596 * 2.33860965 * 88 H -0.35468036 * 3.19876615 * 3.17761428 * 89 H -0.55898140 * 3.25505838 * 1.62538254 * 90 O 6.62780808 * 4.56805510 * 0.59596345 * 91 H 6.77199450 * 4.90212707 * -0.30191164 * 92 H 7.40516206 * 4.85236143 * 1.09845285 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 O 2.3795 0.0000 0.0000 3 O 0.9527 2.1884 0.0000 4 O 0.8948 -1.0129 2.0613 5 O -0.5213 1.2168 -2.0991 6 O -2.0815 1.3530 0.0973 7 O 0.5790 -2.4386 -0.1291 8 O -2.0214 -1.2661 -1.1555 9 O -1.8614 -1.4936 1.2069 10 N -0.5215 1.3577 2.3413 11 N 1.0482 -1.0430 -2.3671 12 S -2.4486 -2.0585 -0.0015 13 N 1.8254 2.5381 0.9482 14 N 3.0575 0.6478 -0.9543 15 O -2.3763 -3.4771 -0.1609 16 C -4.2466 -1.7529 0.1472 17 F -4.7315 -2.3464 1.2252 18 F -4.8731 -2.2437 -0.9078 19 F -4.5311 -0.4629 0.2282 20 C -0.6412 0.4831 -3.3430 21 H -0.8303 1.0869 -4.0776 22 H -1.3571 -0.1705 -3.2862 23 C 0.6893 -0.2013 -3.5443 24 H 0.6476 -0.7586 -4.3376 25 H 1.3788 0.4684 -3.6847 26 C 0.4244 -2.3911 -2.5194 27 H 0.7866 -2.8256 -3.3072 28 H -0.5317 -2.2894 -2.6484 29 C 0.6761 -3.2664 -1.3057 30 H 0.0170 -3.9797 -1.2667 31 H 1.5584 -3.6674 -1.3594 32 C 0.8346 -3.1591 1.1057 33 H 1.3352 -3.9687 0.9227 34 H -0.0021 -3.4037 1.5330 35 C 1.6219 -2.2515 1.9904 36 H 1.7161 -2.6385 2.8732 37 H 2.5051 -2.1035 1.6213 38 C 1.3125 -0.1302 3.1247 39 H 2.0120 0.4655 2.8174 40 H 1.6473 -0.6407 3.8798 41 C 0.0817 0.6510 3.5163 42 H -0.5743 0.0466 3.8976 43 H 0.3196 1.3038 4.1950 44 C -2.0069 1.3323 2.4834 45 H -2.2594 1.8388 3.2702 46 H -2.3014 0.4169 2.6103 47 C -2.6954 1.9118 1.2788 48 H -3.6394 1.6929 1.2983 49 H -2.6050 2.8774 1.2759 50 C -2.6196 1.8766 -1.1368 51 H -3.2149 2.6218 -0.9569 52 H -3.1181 1.1897 -1.6079 53 C -1.4433 2.3276 -1.9542 54 H -1.7414 2.6263 -2.8278 55 H -0.9990 3.0711 -1.5150 56 C 3.5664 1.9086 -0.6499 57 C 4.4420 2.4967 -1.5151 58 H 4.8264 3.3145 -1.2932 59 C 4.7727 1.8825 -2.7461 60 C 5.6751 2.4778 -3.6619 61 H 6.1012 3.2752 -3.4464 62 C 5.9162 1.8723 -4.8667 63 H 6.5108 2.2627 -5.4644 64 C 5.2777 0.6704 -5.2131 65 H 5.4571 0.2734 -6.0331 66 C 4.3905 0.0739 -4.3491 67 H 3.9634 -0.7132 -4.5942 68 C 4.1280 0.6597 -3.0857 69 C 3.2515 0.0567 -2.1409 70 C 2.5268 -1.2352 -2.3334 71 H 2.8149 -1.6409 -3.1665 72 H 2.7541 -1.8401 -1.6102 73 C 3.1780 2.5034 0.6350 74 C 4.0801 3.0505 1.4936 75 H 4.9789 3.0820 1.2583 76 C 3.6663 3.5731 2.7453 77 C 4.5868 4.1582 3.6467 78 H 5.4831 4.2337 3.4089 79 C 4.1644 4.6129 4.8630 80 H 4.7685 5.0138 5.4454 81 C 2.8112 4.4755 5.2372 82 H 2.5379 4.7710 6.0756 83 C 1.8889 3.9162 4.3868 84 H 1.0003 3.8335 4.6515 85 C 2.2942 3.4634 3.1024 86 C 1.3771 2.9282 2.1487 87 C -0.0993 2.7869 2.3386 88 H -0.3547 3.1988 3.1776 89 H -0.5590 3.2551 1.6254 90 O 6.6278 4.5681 0.5960 91 H 6.7720 4.9021 -0.3019 92 H 7.4052 4.8524 1.0985 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) N: (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). S: (AM1): M.J.S. DEWAR, Y-C YUAN, INORGANIC CHEMISTRY, 29, 3881:3890, (1990) Eu: (AM1): R.O. FREIRE, G.B. ROCHA, A.M. SIMAS, INORG. CHEM.44 (2005) 3299. Empirical Formula: C33 H40 N4 O10 Eu S F3 = 92 atoms MOLECULAR POINT GROUP : C1 SINGLET STATE CALCULATION RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 140 Geometry optimization using BFGS CYCLE: 1 TIME: 1.029 TIME LEFT: 2.00D GRAD.: 441.819 HEAT: 256.4779 CYCLE: 2 TIME: 0.903 TIME LEFT: 2.00D GRAD.: 343.026 HEAT: 219.3042 ... CYCLE: 204 TIME: 0.664 TIME LEFT: 2.00D GRAD.: 0.372 HEAT: 103.7011 CYCLE: 205 TIME: 0.577 TIME LEFT: 2.00D GRAD.: 0.281 HEAT: 103.7010 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- AM1 XYZ AUX GNORM=0.25 BFGS SPARKLE POLAR(E=(0.0)) CHARGE=2 Singlet Europium complex, CCDC: LOWBEE PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION MOPAC2009 (Version: 10.028L) Thu Feb 11 12:24:05 2010 No. of days left = 351 FINAL HEAT OF FORMATION = 103.70093 KCAL = 433.88467 KJ TOTAL ENERGY = -10476.84727 EV ELECTRONIC ENERGY = -122226.60559 EV POINT GROUP: C1 CORE-CORE REPULSION = 111749.75833 EV COSMO AREA = 557.39 SQUARE ANGSTROMS COSMO VOLUME = 817.53 CUBIC ANGSTROMS GRADIENT NORM = 0.23516 IONIZATION POTENTIAL = 13.907008 EV HOMO LUMO ENERGIES (EV) = -13.907 -6.212 NO. OF FILLED LEVELS = 140 MOLECULAR WEIGHT = 893.719 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance F 18 H 80 14.05206 H 45 H 65 12.57938 H 36 H 54 8.33045 SCF CALCULATIONS = 360 COMPUTATION TIME = 2 MINUTES AND 35.281 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu -0.10451344 * -0.03701872 * -0.02572933 * 2 O 2.29116806 * 0.21370326 * -0.13869591 * 3 O 1.03609470 * 2.08066867 * 0.12896699 * 4 O 1.13261954 * -1.08020975 * 1.83761969 * 5 O -0.99447917 * 1.06873493 * -2.03904200 * 6 O -2.06775989 * 1.44802014 * 0.19052720 * 7 O 0.49131660 * -2.43198510 * -0.17403269 * 8 O -1.82008415 * -1.51289830 * -0.94693089 * 9 O -1.76433700 * -1.42314712 * 1.11072392 * 10 N -0.44423161 * 1.13757212 * 2.28585171 * 11 N 0.94040486 * -0.87787026 * -2.27533963 * 12 S -2.56770799 * -2.26814961 * 0.13765425 * 13 N 1.86029702 * 2.65289336 * 0.90571836 * 14 N 3.15413970 * 0.72680971 * -0.91168594 * 15 O -2.52996494 * -3.63388948 * 0.18745504 * 16 C -4.38775809 * -1.69242683 * 0.16476143 * 17 F -5.05640903 * -2.05463205 * 1.30476139 * 18 F -5.13112188 * -2.18840039 * -0.87336268 * 19 F -4.55535345 * -0.33072450 * 0.08848999 * 20 C -0.82175766 * 0.55209953 * -3.39530200 * 21 H -0.91567891 * 1.37740996 * -4.14552605 * 22 H -1.61833171 * -0.22290749 * -3.54373227 * 23 C 0.59069191 * -0.02471373 * -3.46146701 * 24 H 0.68280540 * -0.59749560 * -4.42759269 * 25 H 1.32014358 * 0.83478158 * -3.49553359 * 26 C 0.41382898 * -2.26407360 * -2.59618818 * 27 H 0.93778425 * -2.72046556 * -3.48192674 * 28 H -0.68026263 * -2.16797529 * -2.85838482 * 29 C 0.56602397 * -3.21793687 * -1.40565583 * 30 H -0.27842942 * -3.95600640 * -1.38612330 * 31 H 1.55523330 * -3.74295616 * -1.43427530 * 32 C 0.86431074 * -3.27665582 * 0.95614176 * 33 H 1.43394288 * -4.18074402 * 0.62640237 * 34 H -0.10061055 * -3.57508237 * 1.44657501 * 35 C 1.72781047 * -2.40738088 * 1.86000399 * 36 H 1.72884728 * -2.83042619 * 2.89637394 * 37 H 2.77191112 * -2.29559280 * 1.46919465 * 38 C 1.42968259 * -0.37339752 * 3.07930676 * 39 H 2.29528291 * 0.30266227 * 2.85943458 * 40 H 1.68821299 * -1.08325077 * 3.90413015 * 41 C 0.15152639 * 0.38341588 * 3.44550330 * 42 H -0.59541870 * -0.38623057 * 3.80020296 * 43 H 0.38417669 * 1.06094776 * 4.31365907 * 44 C -1.92915417 * 1.21271680 * 2.60525991 * 45 H -2.12869329 * 1.81584924 * 3.53381207 * 46 H -2.30634137 * 0.16358290 * 2.79169192 * 47 C -2.72160814 * 1.82258033 * 1.44829562 * 48 H -3.76468659 * 1.40911778 * 1.43284052 * 49 H -2.74345850 * 2.94159465 * 1.50760579 * 50 C -2.82575538 * 2.06952116 * -0.89234676 * 51 H -3.21076895 * 3.07256405 * -0.57540835 * 52 H -3.67551799 * 1.37712250 * -1.13085490 * 53 C -1.86942526 * 2.23111025 * -2.06155441 * 54 H -2.45136404 * 2.28927271 * -3.01593075 * 55 H -1.20135524 * 3.12434067 * -1.94714657 * 56 C 3.70482130 * 1.99680096 * -0.62654472 * 57 C 4.63766529 * 2.52989262 * -1.49568470 * 58 H 5.12441100 * 3.49660059 * -1.25556415 * 59 C 4.97168832 * 1.85376010 * -2.70178302 * 60 C 5.95501687 * 2.37979253 * -3.57856414 * 61 H 6.48024267 * 3.30623559 * -3.29310526 * 62 C 6.24607721 * 1.73952480 * -4.76196367 * 63 H 7.01117666 * 2.14418010 * -5.44641390 * 64 C 5.56644527 * 0.55083054 * -5.11051275 * 65 H 5.81829680 * 0.04724287 * -6.05986772 * 66 C 4.60611130 * 0.01848432 * -4.27718536 * 67 H 4.10530603 * -0.91694376 * -4.56840750 * 68 C 4.28435351 * 0.65440118 * -3.05247631 * 69 C 3.30050982 * 0.14938652 * -2.14004154 * 70 C 2.44074569 * -1.07260350 * -2.38481884 * 71 H 2.69517892 * -1.47986035 * -3.40443169 * 72 H 2.72779581 * -1.84967043 * -1.61449694 * 73 C 3.23602215 * 2.70179403 * 0.58309832 * 74 C 4.09976694 * 3.35526627 * 1.44178485 * 75 H 5.16710899 * 3.47143899 * 1.16543200 * 76 C 3.63571113 * 3.85972063 * 2.68794454 * 77 C 4.51013315 * 4.56120011 * 3.55697519 * 78 H 5.54459914 * 4.75416395 * 3.22795024 * 79 C 4.06904880 * 4.99194088 * 4.78791450 * 80 H 4.74421314 * 5.54139361 * 5.46607928 * 81 C 2.74085518 * 4.73341754 * 5.19455402 * 82 H 2.40428798 * 5.08600432 * 6.18490400 * 83 C 1.86997999 * 4.05667297 * 4.36774961 * 84 H 0.83950646 * 3.87986692 * 4.71059033 * 85 C 2.29009159 * 3.61148954 * 3.08962129 * 86 C 1.42699175 * 2.92462946 * 2.17274273 * 87 C -0.01861220 * 2.58167909 * 2.45462147 * 88 H -0.26722638 * 2.93157929 * 3.49699024 * 89 H -0.63956886 * 3.19550079 * 1.73265373 * 90 O 6.68167021 * 4.53225516 * -0.05968926 * 91 H 6.73760715 * 5.49068119 * -0.12887050 * 92 H 7.60063406 * 4.25149425 * -0.00381598 * Empirical Formula: C33 H40 N4 O10 Eu S F3 = 92 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -55.86977 -52.76250 -52.67232 -47.71954 -46.92216 -45.55993 -45.12283 -44.85014 -44.57726 -44.31255 -43.83825 -43.81814 -43.56268 -42.57055 -41.65047 -41.55526 -41.00157 -40.45258 -40.10062 -39.50772 -38.71200 -38.04335 -37.08896 -36.80245 -36.61685 -35.90882 -35.78496 -35.67415 -35.11974 -34.55358 -34.09253 -32.68975 -32.14762 -31.45566 -31.00473 -29.75070 -29.54653 -29.25054 -29.22482 -28.99122 -28.68020 -28.40291 -28.26358 -27.96886 -27.39446 -26.97956 -25.80707 -25.15162 -24.92642 -24.81900 -24.60629 -24.21488 -23.99620 -23.85905 -23.74374 -23.65148 -23.58794 -23.24144 -23.12011 -23.00810 -22.92548 -22.75510 -22.68516 -22.62089 -22.49507 -22.43481 -22.19753 -22.07023 -21.99862 -21.94340 -21.89287 -21.74636 -21.52077 -21.36002 -21.27784 -21.20471 -21.03259 -20.82703 -20.77095 -20.63385 -20.39582 -20.24679 -20.18456 -20.13631 -20.03863 -19.95676 -19.87436 -19.61129 -19.49456 -19.44673 -19.43120 -19.38155 -19.31658 -19.18217 -19.09887 -19.03453 -18.96834 -18.88629 -18.81081 -18.78944 -18.76321 -18.68209 -18.66086 -18.52913 -18.44752 -18.41617 -18.36229 -18.20354 -18.15885 -18.13809 -18.04195 -17.91247 -17.82123 -17.64154 -17.57421 -17.51928 -17.46134 -17.38568 -17.29603 -17.23056 -17.16190 -17.10677 -17.07378 -17.03791 -16.97083 -16.89011 -16.79078 -16.74682 -16.62574 -16.58448 -16.48906 -16.40667 -16.33032 -16.08001 -15.93760 -15.91798 -14.85285 -14.56604 -14.15107 -13.90701 -6.21171 -6.19576 -6.11096 -6.00079 -5.31566 -4.32466 -4.29465 -4.17358 -4.14347 -3.68156 -3.57013 -3.40287 -3.37931 -3.30747 -3.09961 -2.91413 -2.83031 -2.55627 -2.46226 -2.39111 -2.37364 -2.32577 -2.18657 -2.17365 -2.13236 -2.08376 -1.92823 -1.89594 -1.84874 -1.79863 -1.79125 -1.74942 -1.71127 -1.66740 -1.63113 -1.60453 -1.57891 -1.56227 -1.51617 -1.49969 -1.47070 -1.44681 -1.42997 -1.41323 -1.36819 -1.35258 -1.33999 -1.28036 -1.24605 -1.23377 -1.19442 -1.18454 -1.17926 -1.16699 -1.12449 -1.10427 -1.09743 -1.07285 -1.01490 -0.98129 -0.93719 -0.92720 -0.88743 -0.87874 -0.87483 -0.81919 -0.81155 -0.73949 -0.72436 -0.69805 -0.67971 -0.66809 -0.65324 -0.62431 -0.57109 -0.56633 -0.55691 -0.52061 -0.50325 -0.48050 -0.47844 -0.43914 -0.39240 -0.34259 -0.28018 -0.26752 -0.13695 -0.08651 -0.00471 0.00196 0.01475 0.09932 0.17816 0.26076 0.29305 0.47168 0.48781 0.62883 0.64506 0.86956 0.88603 1.30230 1.44733 1.73482 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 Eu 3.000000 0.0000 2 O -0.722748 6.7227 1.94167 4.78108 3 O -0.732851 6.7329 1.94097 4.79188 4 O -0.471315 6.4713 1.87781 4.59350 5 O -0.490106 6.4901 1.87811 4.61200 6 O -0.489325 6.4893 1.88086 4.60847 7 O -0.484895 6.4849 1.88005 4.60485 8 O -1.160884 7.1609 1.94327 5.21762 9 O -1.160739 7.1607 1.94334 5.21740 10 N -0.352495 5.3525 1.69116 3.66134 11 N -0.352464 5.3525 1.69204 3.66042 12 S 2.711829 3.2882 1.04782 2.24035 13 N 0.321036 4.6790 1.42140 3.25756 14 N 0.318916 4.6811 1.42056 3.26052 15 O -0.845702 6.8457 1.92897 4.91674 16 C -0.091156 4.0912 1.35812 2.73303 17 F -0.138503 7.1385 1.92547 5.21303 18 F -0.135553 7.1356 1.92537 5.21018 19 F -0.175393 7.1754 1.92403 5.25136 20 C -0.002640 4.0026 1.24942 2.75322 21 H 0.128248 0.8718 0.87175 22 H 0.131635 0.8684 0.86837 23 C -0.144107 4.1441 1.24744 2.89666 24 H 0.128133 0.8719 0.87187 25 H 0.122513 0.8775 0.87749 26 C -0.138596 4.1386 1.25266 2.88594 27 H 0.122067 0.8779 0.87793 28 H 0.154050 0.8459 0.84595 29 C -0.002689 4.0027 1.24986 2.75283 30 H 0.137897 0.8621 0.86210 31 H 0.104799 0.8952 0.89520 32 C -0.020577 4.0206 1.24963 2.77095 33 H 0.133763 0.8662 0.86624 34 H 0.134286 0.8657 0.86571 35 C -0.010831 4.0108 1.24704 2.76379 36 H 0.127932 0.8721 0.87207 37 H 0.117808 0.8822 0.88219 38 C -0.003316 4.0033 1.24739 2.75592 39 H 0.111559 0.8884 0.88844 40 H 0.130976 0.8690 0.86902 41 C -0.143500 4.1435 1.24888 2.89462 42 H 0.139433 0.8606 0.86057 43 H 0.121988 0.8780 0.87801 44 C -0.140629 4.1406 1.25303 2.88760 45 H 0.126603 0.8734 0.87340 46 H 0.157453 0.8425 0.84255 47 C -0.008903 4.0089 1.25041 2.75849 48 H 0.141694 0.8583 0.85831 49 H 0.105729 0.8943 0.89427 50 C -0.023102 4.0231 1.24942 2.77368 51 H 0.127492 0.8725 0.87251 52 H 0.137917 0.8621 0.86208 53 C -0.014230 4.0142 1.24720 2.76703 54 H 0.135625 0.8644 0.86438 55 H 0.123210 0.8768 0.87679 56 C -0.023100 4.0231 1.19778 2.82532 57 C -0.037173 4.0372 1.22969 2.80748 58 H 0.206102 0.7939 0.79390 59 C -0.039968 4.0400 1.18774 2.85223 60 C -0.098485 4.0985 1.22121 2.87727 61 H 0.162710 0.8373 0.83729 62 C -0.086584 4.0866 1.22553 2.86106 63 H 0.172691 0.8273 0.82731 64 C -0.071403 4.0714 1.22579 2.84561 65 H 0.169986 0.8300 0.83001 66 C -0.127860 4.1279 1.21631 2.91155 67 H 0.146654 0.8533 0.85335 68 C -0.025442 4.0254 1.18427 2.84117 69 C -0.043045 4.0430 1.23530 2.80774 70 C -0.067439 4.0674 1.23371 2.83372 71 H 0.122201 0.8778 0.87780 72 H 0.139836 0.8602 0.86016 73 C -0.020592 4.0206 1.19760 2.82299 74 C -0.040752 4.0408 1.23006 2.81069 75 H 0.206235 0.7938 0.79377 76 C -0.038667 4.0387 1.18782 2.85084 77 C -0.099175 4.0992 1.22125 2.87793 78 H 0.163042 0.8370 0.83696 79 C -0.085419 4.0854 1.22564 2.85978 80 H 0.172998 0.8270 0.82700 81 C -0.072112 4.0721 1.22583 2.84629 82 H 0.170274 0.8297 0.82973 83 C -0.127653 4.1277 1.21636 2.91129 84 H 0.146290 0.8537 0.85371 85 C -0.028069 4.0281 1.18447 2.84360 86 C -0.035402 4.0354 1.23577 2.79963 87 C -0.074535 4.0745 1.23425 2.84029 88 H 0.123164 0.8768 0.87684 89 H 0.138711 0.8613 0.86129 90 O -0.432052 6.4321 1.85741 4.57464 91 H 0.218396 0.7816 0.78160 92 H 0.218299 0.7817 0.78170 DIPOLE X Y Z TOTAL POINT-CHG. 14.372 8.071 -0.727 16.499 HYBRID -0.712 0.466 0.027 0.852 SUM 13.660 8.537 -0.700 16.123 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu -0.1045 -0.0370 -0.0257 2 O 2.2912 0.2137 -0.1387 3 O 1.0361 2.0807 0.1290 4 O 1.1326 -1.0802 1.8376 5 O -0.9945 1.0687 -2.0390 6 O -2.0678 1.4480 0.1905 7 O 0.4913 -2.4320 -0.1740 8 O -1.8201 -1.5129 -0.9469 9 O -1.7643 -1.4231 1.1107 10 N -0.4442 1.1376 2.2859 11 N 0.9404 -0.8779 -2.2753 12 S -2.5677 -2.2681 0.1377 13 N 1.8603 2.6529 0.9057 14 N 3.1541 0.7268 -0.9117 15 O -2.5300 -3.6339 0.1875 16 C -4.3878 -1.6924 0.1648 17 F -5.0564 -2.0546 1.3048 18 F -5.1311 -2.1884 -0.8734 19 F -4.5554 -0.3307 0.0885 20 C -0.8218 0.5521 -3.3953 21 H -0.9157 1.3774 -4.1455 22 H -1.6183 -0.2229 -3.5437 23 C 0.5907 -0.0247 -3.4615 24 H 0.6828 -0.5975 -4.4276 25 H 1.3201 0.8348 -3.4955 26 C 0.4138 -2.2641 -2.5962 27 H 0.9378 -2.7205 -3.4819 28 H -0.6803 -2.1680 -2.8584 29 C 0.5660 -3.2179 -1.4057 30 H -0.2784 -3.9560 -1.3861 31 H 1.5552 -3.7430 -1.4343 32 C 0.8643 -3.2767 0.9561 33 H 1.4339 -4.1807 0.6264 34 H -0.1006 -3.5751 1.4466 35 C 1.7278 -2.4074 1.8600 36 H 1.7288 -2.8304 2.8964 37 H 2.7719 -2.2956 1.4692 38 C 1.4297 -0.3734 3.0793 39 H 2.2953 0.3027 2.8594 40 H 1.6882 -1.0833 3.9041 41 C 0.1515 0.3834 3.4455 42 H -0.5954 -0.3862 3.8002 43 H 0.3842 1.0609 4.3137 44 C -1.9292 1.2127 2.6053 45 H -2.1287 1.8158 3.5338 46 H -2.3063 0.1636 2.7917 47 C -2.7216 1.8226 1.4483 48 H -3.7647 1.4091 1.4328 49 H -2.7435 2.9416 1.5076 50 C -2.8258 2.0695 -0.8923 51 H -3.2108 3.0726 -0.5754 52 H -3.6755 1.3771 -1.1309 53 C -1.8694 2.2311 -2.0616 54 H -2.4514 2.2893 -3.0159 55 H -1.2014 3.1243 -1.9471 56 C 3.7048 1.9968 -0.6265 57 C 4.6377 2.5299 -1.4957 58 H 5.1244 3.4966 -1.2556 59 C 4.9717 1.8538 -2.7018 60 C 5.9550 2.3798 -3.5786 61 H 6.4802 3.3062 -3.2931 62 C 6.2461 1.7395 -4.7620 63 H 7.0112 2.1442 -5.4464 64 C 5.5664 0.5508 -5.1105 65 H 5.8183 0.0472 -6.0599 66 C 4.6061 0.0185 -4.2772 67 H 4.1053 -0.9169 -4.5684 68 C 4.2844 0.6544 -3.0525 69 C 3.3005 0.1494 -2.1400 70 C 2.4407 -1.0726 -2.3848 71 H 2.6952 -1.4799 -3.4044 72 H 2.7278 -1.8497 -1.6145 73 C 3.2360 2.7018 0.5831 74 C 4.0998 3.3553 1.4418 75 H 5.1671 3.4714 1.1654 76 C 3.6357 3.8597 2.6879 77 C 4.5101 4.5612 3.5570 78 H 5.5446 4.7542 3.2280 79 C 4.0690 4.9919 4.7879 80 H 4.7442 5.5414 5.4661 81 C 2.7409 4.7334 5.1946 82 H 2.4043 5.0860 6.1849 83 C 1.8700 4.0567 4.3677 84 H 0.8395 3.8799 4.7106 85 C 2.2901 3.6115 3.0896 86 C 1.4270 2.9246 2.1727 87 C -0.0186 2.5817 2.4546 88 H -0.2672 2.9316 3.4970 89 H -0.6396 3.1955 1.7327 90 O 6.6817 4.5323 -0.0597 91 H 6.7376 5.4907 -0.1289 92 H 7.6006 4.2515 -0.0038 ATOMIC ORBITAL ELECTRON POPULATIONS 1.94167 1.46856 1.74966 1.56286 1.94097 1.52690 1.69495 1.57003 1.87781 1.80421 1.34026 1.44903 1.87811 1.72328 1.51897 1.36974 1.88086 1.60433 1.77713 1.22702 1.88005 1.91609 1.46257 1.22619 1.94327 1.70980 1.77796 1.72985 1.94334 1.69075 1.74594 1.78071 1.69116 1.10391 1.12726 1.43016 1.69204 1.11046 1.14149 1.40847 1.04782 0.75499 0.73799 0.74737 1.42140 1.02310 1.20817 1.02628 1.42056 1.15297 1.07073 1.03682 1.92897 1.80772 1.26995 1.83907 1.35812 1.15032 0.79809 0.78463 1.92547 1.81154 1.90991 1.49157 1.92537 1.77264 1.86854 1.56900 1.92403 1.96309 1.33096 1.95731 1.24942 0.96087 0.99657 0.79578 0.87175 0.86837 1.24744 0.97961 0.98424 0.93282 0.87187 0.87749 1.25266 1.05626 0.84768 0.98199 0.87793 0.84595 1.24986 1.04601 0.92778 0.77904 0.86210 0.89520 1.24963 1.01692 0.92749 0.82655 0.86624 0.86571 1.24704 0.96914 0.77451 1.02014 0.87207 0.88219 1.24739 0.96342 0.94912 0.84338 0.88844 0.86902 1.24888 0.98288 0.99364 0.91810 0.86057 0.87801 1.25303 0.82568 1.07594 0.98597 0.87340 0.84255 1.25041 0.98003 1.00587 0.77259 0.85831 0.89427 1.24942 0.93991 1.01077 0.82300 0.87251 0.86208 1.24720 0.91476 0.85062 1.00165 0.86438 0.87679 1.19778 1.02063 0.82936 0.97533 1.22969 0.91239 1.00188 0.89320 0.79390 1.18774 0.97318 0.93654 0.94251 1.22121 0.94892 0.99811 0.93024 0.83729 1.22553 0.97431 0.93294 0.95380 0.82731 1.22579 0.91745 0.94027 0.98789 0.83001 1.21631 0.99292 0.99707 0.92156 0.85335 1.18427 0.94639 0.94928 0.94550 1.23530 0.99901 0.98654 0.82219 1.23371 0.83465 0.94255 1.05653 0.87780 0.86016 1.19760 0.79777 1.05333 0.97189 1.23006 1.01255 0.90226 0.89588 0.79377 1.18782 0.92529 0.98748 0.93807 1.22125 0.99304 0.95419 0.93069 0.83696 1.22564 0.95491 0.95325 0.95162 0.82700 1.22583 0.92491 0.92660 0.99478 0.82973 1.21636 1.00258 0.99378 0.91493 0.85371 1.18447 0.91578 0.98513 0.94268 1.23577 0.96156 1.02533 0.81275 1.23425 0.90740 0.87960 1.05328 0.87684 0.86129 1.85741 1.31619 1.26671 1.99173 0.78160 0.78170 ******************** TDHF POLARIZABILITIES ******************** ENERGY OF "REORIENTED" SYSTEM WITHOUT FIELD: 103.7009259626 NFREQ= 1 IWFLB= 0 IBET= 1 IGAM= 1 ATOL= 0.10000D-02 BTOL= 0.10000D-02 MAXITU= 500 MAXITA= 150 ***************************************************************** CALCULATION OF STATIC FIELD QUANTITIES ***************************************************************** +++++ ALPHA AT 0.00000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 490.7466 70.1518 -64.4160 *=Y: 70.1518 457.4762 94.8438 *=Z: -64.4138 94.8407 543.4913 ISOTROPIC AVERAGE ALPHA = 497.23805 A.U. = 73.68308 ANG.**3 +++++ BETA (SECOND HARMONIC GENERATION) AT 0.00000 EV. COMPONENTS OF BETA *XX *XY *YY *XZ *YZ *ZZ *=X -418.45256 57.73681 -3.66392 -129.64914 56.17695 226.10560 *=Y 57.76086 -3.70124 66.35581 56.09767 122.54567 121.59046 *=Z -129.63230 56.12991 122.53061 226.08379 121.57058 5.49809 AVERAGE BETAX(SHG) VALUE AT 0.00000 EV = -117.6302 a.u. = -0.101626E-29 ESU AVERAGE BETAY(SHG) VALUE AT 0.00000 EV = 147.4067 a.u. = 0.127351E-29 ESU AVERAGE BETAZ(SHG) VALUE AT 0.00000 EV = -0.9629 a.u. = -0.831866E-32 ESU AVERAGE BETA (SHG) VALUE AT 0.00000 EV = 188.5909 a.u. = 0.162932E-29 ESU (1 a.u. = 8.639418X10-33 esu) +++++ ALPHA AT 0.00000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 490.7466 70.1518 -64.4160 *=Y: 70.1518 457.4762 94.8438 *=Z: -64.4138 94.8407 543.4913 ISOTROPIC AVERAGE ALPHA = 497.23805 A.U. = 73.68308 ANG.**3 GAMMA (THIRD HARMONIC GENERATION) AT 0.00000 EV. GAMMA(X,X,X,X) = 65367.73738 GAMMA(Y,Y,Y,Y) = 39838.07460 GAMMA(Z,Z,Z,Z) = 269371.79491 GAMMA(X,X,Y,Y) = 18570.97627 GAMMA(X,X,Z,Z) = 40182.46797 GAMMA(Y,Y,X,X) = 18570.97651 GAMMA(Y,Y,Z,Z) = 54604.78176 GAMMA(Z,Z,X,X) = 40182.47118 GAMMA(Z,Z,Y,Y) = 54604.78627 AVERAGE GAMMA VALUE AT 0.00000 = 120258.81337 a.u. = 60570.78755 ESU (X10-39) TOTAL CPU TIME: 507.08 SECONDS == MOPAC DONE ==