******************************************************************************* ** Site#: 30248 For non-commercial use only Version 20.288W 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 20.288W, James J. P. Stewart, ** ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 351** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Thu Oct 29 09:51:47 2020 * * PM7 - The PM7 Hamiltonian to be used * MMOK - APPLY MM CORRECTION TO CONH BARRIER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED * AUX - OUTPUT AUXILIARY INFORMATION * ENPART - ENERGY TO BE PARTITIONED INTO COMPONENTS * VECTORS - FINAL EIGENVECTORS TO BE PRINTED * DENSITY - FINAL DENSITY MATRIX TO BE PRINTED * BONDS - FINAL BOND-ORDER MATRIX TO BE PRINTED * GRAPH - GENERATE FILE FOR GRAPHICS * PI - BONDS MATRIX, SPLIT INTO SIGMA-PI-DELL COMPONENTS, TO BE PRINTED ******************************************************************************* PM7 GRAPHF + AUX BONDS DENSITY PI ENPART + MMOK GRAPHF VECTORS Title ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 0.00000000 * 0.0000000 * 0.0000000 * 0 0 0 2 O 1.22875200 * 0.0000000 * 0.0000000 * 1 0 0 3 C 1.47411200 * 119.3820550 * 0.0000000 * 1 2 0 4 H 1.08934000 * 121.5317130 * -179.9743770 * 1 2 3 5 C 1.34563700 * 120.5676280 * 179.6020620 * 3 1 2 6 H 1.08222100 * 117.9023220 * -0.4051780 * 3 1 2 7 C 1.48905100 * 124.6156240 * 179.8418340 * 5 3 1 8 H 1.08675800 * 118.6965950 * -0.1750300 * 5 3 1 9 C 1.34669400 * 124.5869210 * -0.7088540 * 7 5 3 10 H 1.08633500 * 116.6341870 * 179.4489220 * 7 5 3 11 C 1.50084300 * 121.1801110 * -179.8767230 9 7 5 12 H 1.08175400 * 121.5071790 * 0.0256230 * 9 7 5 13 H 1.11118300 * 112.2319070 * -0.1598650 * 11 9 7 14 H 1.10971500 * 109.2191700 * -120.6254460 * 11 9 7 15 H 1.10978500 * 109.1975270 * 120.2686810 * 11 9 7 16 B 1.46352600 * 125.0514870 * 179.7535530 * 2 1 3 17 F 1.45400200 * 108.9697560 * -121.4205830 * 16 2 1 18 F 1.45949800 * 112.3523920 * -0.8157980 * 16 2 1 19 F 1.45398900 * 109.0185230 * 119.8758450 * 16 2 1 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 O 1.2288 0.0000 0.0000 3 C -0.7232 1.2845 0.0000 4 H -0.5697 -0.9285 0.0004 5 C -2.0686 1.3123 -0.0080 6 H -0.1384 2.1950 0.0068 7 C -2.8889 2.5550 -0.0054 8 H -2.6100 0.3701 -0.0174 9 C -2.3850 3.8037 0.0191 10 H -3.9675 2.4266 -0.0221 11 C -3.2849 5.0048 0.0227 12 H -1.3183 3.9825 0.0385 13 H -4.3600 4.7248 0.0004 14 H -3.0637 5.6296 -0.8674 15 H -3.0940 5.6011 0.9390 16 B 2.0693 -1.1981 0.0052 17 F 2.9275 -1.1683 1.1784 18 F 1.2831 -2.4275 0.0297 19 F 2.9019 -1.1978 -1.1868 General Reference for PM7: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) https://link.springer.com/article/10.1007/s00894-012-1667-x Empirical Formula: C6 H8 O B F3 = 19 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 31 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 152.930 HEAT: -284.3109 CYCLE: 2 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 61.721 HEAT: -300.3563 CYCLE: 3 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 52.412 HEAT: -303.4797 CYCLE: 4 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 23.181 HEAT: -304.9755 CYCLE: 5 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 8.053 HEAT: -305.6790 CYCLE: 6 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.204 HEAT: -305.7826 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.469 HEAT: -305.7947 CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.146 HEAT: -305.8000 CYCLE: 9 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 0.747 HEAT: -305.8023 GRADIENT = 0.74697 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- PM7 GRAPHF AUX BONDS DENSITY PI ENPART MMOK GRAPHF VECTORS Title GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 20.288W) Thu Oct 29 09:51:47 2020 No. of days remaining = 351 FINAL HEAT OF FORMATION = -305.80232 KCAL/MOL = -1279.47690 KJ/MOL TOTAL ENERGY = -2599.19860 EV ELECTRONIC ENERGY = -10009.20290 EV POINT GROUP: Cs CORE-CORE REPULSION = 7410.00431 EV COSMO AREA = 199.32 SQUARE ANGSTROMS COSMO VOLUME = 187.71 CUBIC ANGSTROMS GRADIENT NORM = 0.74697 = 0.17137 PER ATOM IONIZATION POTENTIAL = 10.471901 EV HOMO LUMO ENERGIES (EV) = -10.472 -1.895 NO. OF FILLED LEVELS = 31 MOLECULAR WEIGHT = 163.9338 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance F 17 H 13 9.33819 H 15 H 8 4.05587 F 19 H 10 2.44997 SCF CALCULATIONS = 10 WALL-CLOCK TIME = 0.047 SECONDS COMPUTATION TIME = 0.281 SECONDS ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 0.00000004 * 0.0000000 * 0.0000001 * 0 0 0 2 O 1.23833276 * -0.0000000 * -0.0000000 * 1 0 0 3 C 1.45372872 * 117.1659724 * -0.0000000 * 1 2 0 4 H 1.09979073 * 123.1233454 * 179.9641548 * 1 2 3 5 C 1.34896412 * 121.2690416 * 179.8027965 * 3 1 2 6 H 1.09195768 * 116.0107804 * -0.1843579 * 3 1 2 7 C 1.44699460 * 125.0303102 * -179.9691273 * 5 3 1 8 H 1.09992526 * 120.2615242 * -0.0308057 * 5 3 1 9 C 1.34548058 * 124.2864526 * -0.5426796 * 7 5 3 10 H 1.09314451 * 115.3766649 * 179.5173807 * 7 5 3 11 C 1.48235413 * 122.9751352 * -179.8767230 9 7 5 12 H 1.09380101 * 122.0721930 * 0.0472711 * 9 7 5 13 H 1.09946607 * 113.6566958 * -0.1318894 * 11 9 7 14 H 1.10311138 * 111.2447217 * -120.8257479 * 11 9 7 15 H 1.10312859 * 111.2393545 * 120.5624116 * 11 9 7 16 B 1.64782572 * 123.9097220 * 179.8460106 * 2 1 3 17 F 1.33959941 * 101.5199223 * -120.7708922 * 16 2 1 18 F 1.34754904 * 106.3758733 * -0.9040150 * 16 2 1 19 F 1.33971592 * 101.5568552 * 118.9766935 * 16 2 1 CARTESIAN COORDINATES 1 C 0.000000040 0.000000027 0.000000119 2 O 1.238332797 0.000000027 0.000000119 3 C -0.663728341 1.293364568 0.000000119 4 H -0.600973175 -0.921070277 -0.000576119 5 C -2.009228925 1.389887249 -0.003968371 6 H -0.009269732 2.167461548 0.003157773 7 C -2.752908138 2.631150185 -0.004933518 8 H -2.630082777 0.481943780 -0.007807132 9 C -2.188913567 3.852643500 0.008564024 10 H -3.840866851 2.525445700 -0.016651754 11 C -2.979691171 5.106454869 0.009823673 12 H -1.104008296 3.991328750 0.020713523 13 H -4.066770429 4.942430669 -0.003606950 14 H -2.739207545 5.731582422 -0.866668127 15 H -2.758832154 5.717322380 0.901426089 16 B 2.157631599 -1.367554661 0.003675597 17 F 2.864206775 -1.211907986 1.131085110 18 F 1.296733563 -2.403993508 0.026859539 19 F 2.835089243 -1.238646031 -1.144920263 Empirical Formula: C6 H8 O B F3 = 19 atoms MOLECULAR POINT GROUP : Cs EIGENVECTORS Root No. 23 24 25 26 27 28 29 30 5 a" 6 a" 19 a' 20 a' 7 a" 21 a' 8 a" 22 a' -13.947 -13.805 -13.605 -13.148 -13.114 -13.061 -12.808 -11.925 S C 1 -0.0003 0.0005 0.0769 -0.0020 -0.0001 -0.0025 -0.0002 0.0021 Px C 1 -0.0017 0.0012 -0.0800 0.0210 0.0003 -0.0572 0.0009 -0.0391 Py C 1 -0.0009 0.0007 0.1125 0.0558 0.0039 0.0120 0.0004 -0.2610 Pz C 1 0.0364 -0.0622 0.0003 -0.0006 0.0403 -0.0011 -0.1010 0.0004 S O 2 0.0015 -0.0011 0.0271 -0.0065 0.0001 0.0343 -0.0003 0.0761 Px O 2 0.0023 -0.0016 0.0614 -0.0546 -0.0024 0.0691 -0.0015 0.0431 Py O 2 0.0009 0.0001 0.1962 0.0216 0.0002 -0.0207 0.0005 0.7168 Pz O 2 0.0282 -0.0457 0.0007 0.0093 -0.0780 -0.0007 -0.3338 0.0000 S C 3 0.0002 -0.0003 -0.0482 0.0091 0.0010 0.0038 0.0007 -0.0912 Px C 3 0.0010 -0.0005 -0.0477 -0.2121 -0.0126 0.0673 -0.0049 -0.0994 Py C 3 0.0008 -0.0006 -0.1658 -0.1367 -0.0090 -0.0064 -0.0017 0.2868 Pz C 3 0.0384 -0.0743 -0.0009 -0.0179 0.2268 -0.0012 0.3752 0.0008 S H 4 0.0014 -0.0009 0.0050 -0.0614 -0.0039 0.0123 -0.0009 0.2868 S C 5 -0.0003 0.0004 0.0667 -0.0500 -0.0028 0.0082 -0.0007 0.0046 Px C 5 -0.0009 0.0005 -0.0202 0.2068 0.0109 -0.0647 0.0022 0.0527 Py C 5 -0.0007 0.0014 0.4379 0.0643 0.0049 0.0240 0.0008 -0.0797 Pz C 5 0.0314 -0.0629 -0.0001 -0.0195 0.2455 -0.0012 0.4791 0.0004 S H 6 0.0012 -0.0010 -0.1669 -0.1522 -0.0091 0.0232 -0.0020 0.0960 S C 7 -0.0002 -0.0000 -0.0008 0.0007 0.0003 0.0031 0.0003 -0.0276 Px C 7 -0.0005 0.0013 0.2373 -0.3153 -0.0194 0.0937 -0.0100 -0.0772 Py C 7 -0.0001 -0.0006 -0.3326 -0.1680 -0.0117 0.0025 -0.0051 0.0798 Pz C 7 0.0163 -0.0350 -0.0003 -0.0208 0.1887 0.0005 0.4372 -0.0007 S H 8 0.0007 -0.0008 -0.2481 -0.1775 -0.0112 0.0200 -0.0036 0.0527 S C 9 0.0000 0.0001 0.0077 -0.0002 -0.0004 0.0011 -0.0007 -0.0068 Px C 9 0.0007 -0.0007 -0.1944 0.4256 0.0220 -0.0968 0.0025 0.0005 Py C 9 -0.0003 0.0010 0.3202 0.0986 0.0062 -0.0006 0.0008 -0.0240 Pz C 9 0.0050 -0.0121 0.0001 -0.0029 0.0923 -0.0012 0.2353 -0.0005 S H 10 0.0002 -0.0007 -0.1610 0.2754 0.0155 -0.0752 0.0049 0.0408 S C 11 -0.0001 0.0002 0.0661 -0.0418 -0.0021 0.0141 -0.0005 -0.0099 Px C 11 -0.0011 0.0001 0.0537 -0.3768 -0.0190 0.0745 -0.0012 0.0025 Py C 11 0.0000 -0.0015 -0.4228 -0.0492 -0.0030 -0.0199 0.0009 0.0371 Pz C 11 -0.0139 0.0267 -0.0022 0.0049 -0.1010 0.0008 -0.2094 0.0005 S H 12 0.0007 -0.0006 -0.1352 0.3511 0.0189 -0.0794 0.0040 0.0077 S H 13 0.0009 -0.0001 0.0369 0.2829 0.0154 -0.0504 0.0028 -0.0107 S H 14 0.0080 -0.0163 -0.1339 -0.1096 0.0568 0.0111 0.1315 0.0113 S H 15 -0.0085 0.0156 -0.1331 -0.0979 -0.0688 0.0112 -0.1340 0.0115 S B 16 -0.0008 0.0007 0.0316 0.0067 0.0001 -0.0255 0.0002 -0.0095 Px B 16 0.0000 0.0002 0.0079 -0.0347 -0.0052 -0.1839 0.0010 0.0938 Py B 16 -0.0013 0.0010 -0.0009 -0.0293 -0.0042 -0.1161 0.0005 -0.1330 Pz B 16 -0.0505 0.0269 0.0001 0.0112 -0.2189 0.0035 0.1172 -0.0001 S F 17 0.0110 -0.0061 -0.0055 0.0021 0.0437 0.0289 -0.0223 -0.0060 Px F 17 0.4841 -0.1872 -0.0917 0.0760 -0.0612 0.4698 -0.0457 -0.1502 Py F 17 0.1365 0.6782 0.0170 0.1021 0.0482 0.2945 0.0236 0.1729 Pz F 17 -0.2382 -0.0195 -0.0153 -0.0404 0.5308 0.0211 -0.2573 -0.0373 S F 18 0.0001 0.0000 -0.0031 -0.0105 -0.0006 -0.0429 -0.0002 -0.0102 Px F 18 -0.0024 0.0017 -0.0760 0.0735 0.0100 0.4413 -0.0009 0.0151 Py F 18 0.0143 -0.0013 0.1178 0.1107 0.0111 0.2828 0.0015 0.2286 Pz F 18 0.6184 -0.0261 -0.0016 -0.0241 0.4325 -0.0086 -0.1723 -0.0017 S F 19 -0.0109 0.0059 -0.0055 0.0063 -0.0431 0.0288 0.0224 -0.0062 Px F 19 -0.4772 0.1808 -0.0945 0.0665 0.0843 0.4678 0.0408 -0.1507 Py F 19 -0.1563 -0.6725 0.0216 0.1074 -0.0253 0.2932 -0.0257 0.1739 Pz F 19 -0.2180 -0.0088 0.0150 -0.0160 0.5300 -0.0408 -0.2580 0.0403 Root No. 31 32 33 34 35 36 37 38 9 a" 10 a" 11 a" 12 a" 23 a' 24 a' 25 a' 26 a' -10.472 -1.895 -0.175 0.859 0.969 2.622 3.081 3.178 S C 1 -0.0000 0.0001 -0.0001 0.0010 0.2515 0.2950 0.2583 -0.2470 Px C 1 0.0000 0.0003 -0.0003 0.0010 0.2369 -0.3287 0.3354 0.1656 Py C 1 0.0004 0.0002 -0.0003 0.0003 0.1055 0.3333 -0.1563 -0.1491 Pz C 1 0.0581 -0.4820 0.5866 0.3337 -0.0000 -0.0001 -0.0006 0.0001 S O 2 0.0000 -0.0003 0.0003 -0.0008 -0.2359 0.0773 -0.0966 -0.0252 Px O 2 -0.0002 0.0001 0.0001 0.0009 0.1389 -0.0373 0.3389 -0.0181 Py O 2 -0.0006 0.0004 -0.0005 0.0007 0.2747 -0.1244 -0.0593 0.0630 Pz O 2 -0.2425 0.3491 -0.3285 -0.1591 -0.0009 0.0002 0.0009 -0.0003 S C 3 -0.0003 0.0000 0.0004 -0.0009 -0.1287 -0.1691 -0.0126 0.1576 Px C 3 -0.0009 0.0008 0.0005 0.0019 -0.0642 -0.2506 0.1122 0.1480 Py C 3 -0.0012 0.0006 0.0002 0.0012 0.1676 0.4023 -0.0455 -0.2637 Pz C 3 0.5384 -0.3437 -0.3064 -0.4554 0.0016 -0.0002 0.0007 0.0000 S H 4 -0.0005 0.0002 0.0000 0.0001 -0.0278 -0.1499 -0.1590 0.1746 S C 5 0.0003 0.0000 0.0001 0.0006 0.0570 0.0798 0.1175 0.1976 Px C 5 -0.0015 -0.0020 -0.0001 -0.0011 0.0406 -0.2091 0.0705 -0.1006 Py C 5 -0.0007 -0.0007 0.0001 -0.0008 0.0262 0.2906 0.0446 0.2020 Pz C 5 0.2532 0.5599 0.0209 0.5288 -0.0019 -0.0001 0.0000 0.0001 S H 6 -0.0001 0.0002 -0.0002 -0.0003 -0.0461 -0.0600 -0.0383 -0.0077 S C 7 0.0001 0.0000 -0.0001 0.0001 -0.0333 -0.1555 -0.0231 -0.0549 Px C 7 0.0052 -0.0018 -0.0046 0.0050 -0.0298 -0.1781 -0.0229 -0.1355 Py C 7 0.0028 -0.0009 -0.0026 0.0033 0.0512 0.2828 0.0641 0.1908 Pz C 7 -0.5232 0.1430 0.4333 -0.4799 0.0020 -0.0004 0.0003 -0.0006 S H 8 0.0008 -0.0003 -0.0007 0.0007 0.0239 0.0970 -0.0005 -0.0596 S C 9 -0.0000 -0.0003 0.0002 -0.0006 -0.0013 0.0491 0.0300 0.2047 Px C 9 0.0048 0.0045 0.0051 -0.0033 -0.0015 -0.0980 -0.0333 -0.2523 Py C 9 0.0037 0.0034 0.0035 -0.0020 0.0111 0.1539 0.0787 0.3766 Pz C 9 -0.4937 -0.4248 -0.4989 0.3703 -0.0014 0.0003 0.0001 0.0003 S H 10 0.0002 0.0007 0.0001 0.0009 0.0108 -0.0528 0.0067 -0.1058 S C 11 0.0001 0.0000 -0.0001 0.0001 -0.0063 -0.0797 -0.0324 -0.1734 Px C 11 -0.0016 -0.0004 -0.0004 0.0003 -0.0054 -0.1017 -0.0425 -0.2551 Py C 11 -0.0015 -0.0003 0.0000 -0.0002 0.0110 0.1699 0.0769 0.4207 Pz C 11 0.1744 0.0393 0.0258 -0.0073 0.0001 0.0003 0.0001 0.0006 S H 12 -0.0001 0.0000 -0.0001 -0.0000 0.0044 0.0572 0.0079 0.0748 S H 13 -0.0002 -0.0001 -0.0001 0.0002 -0.0008 -0.0269 -0.0079 -0.0709 S H 14 -0.1288 -0.0635 -0.0751 0.0584 -0.0010 -0.0200 -0.0136 -0.0665 S H 15 0.1290 0.0636 0.0753 -0.0586 -0.0005 -0.0201 -0.0136 -0.0666 S B 16 -0.0000 0.0003 -0.0003 0.0006 0.1958 -0.0231 0.0295 0.0093 Px B 16 0.0001 -0.0005 0.0007 -0.0011 -0.4213 0.0865 0.6287 -0.1590 Py B 16 0.0000 0.0006 -0.0010 0.0017 0.6016 -0.1092 0.1290 -0.0249 Pz B 16 0.0041 0.0332 -0.0475 -0.0322 -0.0013 0.0000 -0.0039 0.0014 S F 17 -0.0003 -0.0058 0.0077 0.0050 0.0059 -0.0030 -0.0627 0.0136 Px F 17 -0.0230 0.0236 -0.0251 -0.0141 0.0847 -0.0120 0.0274 -0.0003 Py F 17 0.0042 0.0005 -0.0017 -0.0020 -0.1411 0.0245 0.0034 -0.0027 Pz F 17 -0.0276 0.0236 -0.0251 -0.0145 -0.0182 0.0103 0.2214 -0.0473 S F 18 0.0000 -0.0001 0.0001 0.0001 0.0136 -0.0006 0.0804 -0.0225 Px F 18 0.0003 -0.0004 0.0004 0.0007 0.1270 -0.0287 0.0977 -0.0221 Py F 18 0.0006 -0.0007 0.0008 0.0001 -0.0851 0.0214 0.2224 -0.0657 Pz F 18 -0.0008 -0.0078 0.0095 0.0059 -0.0007 0.0000 -0.0048 0.0013 S F 19 0.0003 0.0059 -0.0079 -0.0051 0.0060 -0.0030 -0.0610 0.0133 Px F 19 0.0224 -0.0228 0.0242 0.0142 0.0847 -0.0122 0.0182 0.0015 Py F 19 -0.0049 -0.0002 0.0014 0.0008 -0.1405 0.0242 -0.0024 -0.0014 Pz F 19 -0.0285 0.0248 -0.0266 -0.0153 0.0198 -0.0107 -0.2181 0.0467 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C 0.373199 3.6268 1.15185 2.47495 2 O -0.283920 6.2839 1.83022 4.45370 3 C -0.360161 4.3602 1.08448 3.27569 4 H 0.153716 0.8463 0.84628 5 C 0.033825 3.9662 1.10100 2.86518 6 H 0.191733 0.8083 0.80827 7 C -0.281268 4.2813 1.07642 3.20485 8 H 0.150733 0.8493 0.84927 9 C 0.004722 3.9953 1.10263 2.89265 10 H 0.164684 0.8353 0.83532 11 C -0.472283 4.4723 1.05024 3.42204 12 H 0.150523 0.8495 0.84948 13 H 0.162780 0.8372 0.83722 14 H 0.172689 0.8273 0.82731 15 H 0.172699 0.8273 0.82730 16 B 0.623200 2.3768 0.65916 1.71763 17 F -0.306237 7.3062 1.94768 5.35856 18 F -0.343843 7.3438 1.94833 5.39551 19 F -0.306793 7.3068 1.94769 5.35910 DIPOLE X Y Z TOTAL POINT-CHG. -8.445 6.331 -0.001 10.555 HYBRID 0.139 0.156 0.000 0.209 SUM -8.306 6.488 -0.001 10.540 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S O 2 PX O 2 ------------------------------------------------------------------------------ S C 1 1.151851 PX C 1 -0.121276 0.851702 PY C 1 -0.064759 0.043477 1.003674 PZ C 1 -0.000058 0.000134 0.000116 0.619574 S O 2 0.145204 0.349165 0.004636 -0.000180 1.830221 PX O 2 -0.495486 -0.742461 0.018131 -0.000254 0.231756 1.256960 PY O 2 -0.011407 -0.078982 0.199056 0.000454 0.125807 0.038969 PZ O 2 0.000166 -0.000006 -0.000089 0.838648 -0.000167 0.000033 S C 3 0.290680 -0.180671 0.418252 -0.000037 -0.009527 0.034294 PX C 3 0.223927 -0.033430 0.295466 -0.000512 -0.023010 0.033106 PY C 3 -0.434966 0.281227 -0.513560 -0.000154 -0.005973 -0.026587 PZ C 3 -0.000012 -0.000198 -0.000139 0.333487 0.000079 0.000032 S H 4 0.599022 -0.394969 -0.649884 -0.000253 0.040456 0.078503 S C 5 -0.026879 0.000374 0.000376 -0.000048 0.014814 -0.041368 PX C 5 -0.010641 -0.019583 -0.008882 -0.000720 0.020681 -0.044263 PY C 5 0.023375 0.007281 -0.000974 -0.000153 -0.005707 0.010189 PZ C 5 -0.000121 -0.000153 -0.000062 0.161974 0.000232 -0.000404 S H 6 0.010628 0.025665 -0.000712 0.000251 -0.010429 0.033620 S C 7 0.031441 -0.017044 0.032286 0.000037 -0.001861 0.008498 PX C 7 0.030416 -0.012233 0.030077 0.000351 -0.003462 0.009949 PY C 7 -0.039674 0.019252 -0.040554 0.000179 0.003391 -0.012367 PZ C 7 0.000039 0.000042 0.000061 -0.049980 -0.000046 0.000057 S H 8 -0.025183 0.008537 -0.029104 0.000007 0.001311 -0.005600 S C 9 0.002444 -0.002457 0.005980 -0.000120 0.000106 -0.000378 PX C 9 0.003677 -0.004096 0.004284 0.000709 0.000856 -0.001539 PY C 9 0.000410 0.000171 -0.001494 0.000645 0.000283 -0.000806 PZ C 9 0.000024 0.000016 -0.000050 -0.071482 -0.000028 0.000011 S H 10 -0.007248 0.000761 -0.007692 0.000191 0.002571 -0.005936 S C 11 0.002561 -0.000808 0.002025 0.000024 -0.000405 0.001253 PX C 11 0.001228 -0.000253 0.000841 -0.000098 -0.000223 0.000768 PY C 11 -0.004119 0.001309 -0.003192 -0.000153 0.000609 -0.001865 PZ C 11 -0.000020 0.000000 -0.000012 0.012936 0.000009 -0.000012 S H 12 -0.001784 -0.000455 -0.003022 -0.000001 0.000547 -0.001333 S H 13 0.001047 -0.000709 0.001075 -0.000017 0.000034 -0.000012 S H 14 -0.000506 0.000231 -0.000398 -0.011692 0.000011 -0.000044 S H 15 -0.000501 0.000213 -0.000376 0.011690 0.000024 -0.000054 S B 16 0.016792 -0.004070 -0.012578 0.000171 0.120024 0.132604 PX B 16 -0.016562 0.008811 0.018555 -0.000328 -0.131293 -0.064308 PY B 16 -0.004284 -0.046470 0.005508 0.000281 0.219302 0.209761 PZ B 16 0.000065 0.000113 -0.000041 0.026871 -0.000566 -0.000543 S F 17 0.001982 0.004447 -0.000270 -0.006309 -0.005592 -0.007823 PX F 17 -0.018238 -0.037353 -0.007128 0.037134 0.048795 0.007325 S C 1 PX C 1 PY C 1 PZ C 1 S O 2 PX O 2 ------------------------------------------------------------------------------ PY F 17 0.017773 0.031375 0.003165 -0.001365 -0.053865 -0.017015 PZ F 17 -0.021450 -0.035054 -0.000438 0.036952 0.023250 0.003590 S F 18 -0.007006 -0.000801 0.004888 -0.000094 0.001831 0.007944 PX F 18 -0.007857 -0.032520 0.003204 -0.000837 0.041498 0.024286 PY F 18 -0.008229 0.025990 0.015780 -0.000874 -0.044098 0.002664 PZ F 18 0.000479 0.000072 -0.000364 -0.009077 -0.000072 -0.000449 S F 19 0.001874 0.004314 -0.000192 0.006422 -0.005478 -0.007556 PX F 19 -0.017175 -0.035864 -0.007284 -0.036023 0.047805 0.006995 PY F 19 0.018238 0.032151 0.003151 0.002225 -0.054375 -0.017259 PZ F 19 0.020992 0.034599 0.000744 0.038848 -0.022822 -0.003102 PY O 2 PZ O 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY O 2 1.729284 PZ O 2 0.000254 1.467454 S C 3 -0.070071 -0.000105 1.084475 PX C 3 -0.021653 0.000103 0.051203 1.035316 PY C 3 0.072915 0.000113 0.055435 0.069808 1.079644 PZ C 3 -0.000132 -0.109446 0.000259 -0.000221 0.000017 1.160726 S H 4 0.126814 0.000014 -0.037321 -0.028930 0.084438 0.000036 S C 5 0.002818 0.000131 0.335268 -0.493243 0.037932 -0.001219 PX C 5 0.003060 0.000918 0.502732 -0.612665 0.048475 -0.004608 PY C 5 0.006409 0.000243 -0.026243 0.030910 0.125612 -0.001022 PZ C 5 -0.000075 -0.208087 0.001693 -0.004631 -0.001015 0.879487 S H 6 0.008262 -0.000259 0.559799 0.470182 0.642462 0.002255 S C 7 -0.005012 -0.000061 -0.007436 -0.003930 -0.009796 0.000064 PX C 7 -0.003460 -0.000197 -0.023047 0.015725 0.004959 0.000265 PY C 7 0.006380 -0.000070 0.011489 -0.008858 0.007855 0.000247 PZ C 7 0.000010 0.031821 -0.000056 0.000497 0.000195 -0.073349 S H 8 0.005202 0.000009 -0.002538 0.035983 0.004678 0.000024 S C 9 -0.001387 0.000129 -0.024794 0.000441 -0.019074 -0.000429 PX C 9 -0.000733 -0.000905 -0.015259 -0.020758 -0.017501 0.002777 PY C 9 0.000981 -0.000768 0.008530 -0.014860 -0.001457 0.002281 PZ C 9 0.000083 0.086849 0.000338 -0.000160 0.000259 -0.260437 S H 10 0.000971 -0.000221 0.039652 -0.049323 0.003064 0.000702 S C 11 -0.000247 -0.000023 0.002413 0.002372 0.003651 0.000054 PX C 11 -0.000113 0.000102 0.004715 0.000841 0.003521 -0.000289 PY C 11 0.000346 0.000151 -0.004856 -0.001795 -0.005979 -0.000385 PZ C 11 -0.000009 -0.013137 -0.000028 -0.000035 -0.000058 0.035241 S H 12 0.000204 -0.000014 0.004421 -0.006804 0.012171 0.000208 S H 13 -0.000126 0.000013 -0.001885 -0.002520 -0.002072 -0.000030 S H 14 0.000000 0.013311 0.000083 0.001211 0.000297 -0.037285 S H 15 -0.000024 -0.013311 -0.000027 0.001150 0.000164 0.037288 S B 16 -0.287151 0.000603 0.028305 0.027249 -0.032682 -0.000069 PX B 16 0.350278 -0.000731 -0.035975 -0.031574 0.042267 0.000101 PY B 16 -0.360127 0.000914 0.045646 0.044283 -0.056304 -0.000137 PZ B 16 0.001171 0.109951 -0.000134 -0.000107 0.000171 -0.010249 S F 17 0.003856 -0.014042 -0.000644 -0.000882 0.000555 0.001734 PX F 17 -0.078406 0.014658 0.012542 0.010206 -0.013688 -0.004706 PY F 17 0.079895 0.008861 -0.013998 -0.011696 0.016555 -0.000536 PZ F 17 -0.006212 0.015371 0.004077 0.003477 -0.003669 -0.004718 S F 18 0.018827 -0.000332 0.000672 0.000607 -0.001617 0.000024 PX F 18 -0.027471 -0.000259 0.004568 0.004761 -0.005514 0.000123 PY F 18 0.128771 -0.000833 -0.009255 -0.007499 0.007955 0.000101 PZ F 18 -0.001375 -0.015121 -0.000011 -0.000027 0.000068 0.001675 S F 19 0.004260 0.014290 -0.000650 -0.000871 0.000557 -0.001762 PX F 19 -0.078967 -0.014045 0.012393 0.010052 -0.013526 0.004544 PY F 19 0.079797 -0.008559 -0.014072 -0.011765 0.016615 0.000441 PZ F 19 0.007195 0.016442 -0.004056 -0.003419 0.003605 -0.004999 S H 4 S C 5 PX C 5 PY C 5 PZ C 5 S H 6 ------------------------------------------------------------------------------ S H 4 0.846284 S C 5 -0.008096 1.100996 PX C 5 -0.008577 -0.041705 1.001387 PY C 5 -0.005704 -0.055549 0.044667 1.051149 PZ C 5 -0.000268 -0.000122 0.000740 0.000548 0.812642 S H 6 0.063143 0.009175 -0.001995 -0.000142 -0.000141 0.808267 S C 7 -0.004203 0.282600 -0.223455 0.421979 -0.000275 -0.020200 PX C 7 -0.002943 0.267432 -0.107755 0.353053 -0.002011 -0.016964 PY C 7 0.005612 -0.397660 0.308881 -0.467243 -0.000790 0.024391 PZ C 7 0.000039 0.000499 -0.001457 -0.000226 0.329829 0.000035 S H 8 0.028353 0.558161 -0.451362 -0.668473 -0.002769 0.079650 S C 9 -0.002957 -0.006529 -0.001925 -0.019068 0.000024 0.002110 PX C 9 -0.003912 -0.011847 0.005409 0.006406 -0.001183 0.008294 PY C 9 -0.000653 0.001595 -0.007512 0.008795 -0.001170 -0.009387 PZ C 9 0.000051 -0.000206 -0.000118 0.000331 0.103678 -0.000091 S H 10 -0.000079 -0.013945 -0.002415 -0.006031 -0.000597 0.007314 S C 11 0.000283 0.026712 -0.016062 0.035839 -0.000001 -0.001420 PX C 11 0.000527 0.017829 -0.010903 0.025684 0.000281 -0.002306 PY C 11 -0.000326 -0.041225 0.026276 -0.054392 0.000291 0.001925 PZ C 11 -0.000008 -0.000130 0.000198 -0.000140 -0.028671 -0.000012 S H 12 0.000449 -0.022135 0.014181 -0.025707 -0.000044 0.042430 S H 13 -0.000604 0.003159 -0.001981 0.006079 0.000004 0.000257 S H 14 0.000197 -0.002503 0.001908 -0.003801 0.019842 0.000404 S H 15 0.000169 -0.002467 0.001996 -0.003802 -0.019804 0.000400 S B 16 -0.003365 -0.006006 -0.009042 0.002117 -0.000136 0.005800 PX B 16 0.008924 0.007380 0.010992 -0.002329 0.000214 -0.005761 PY B 16 -0.017555 -0.011575 -0.017137 0.004458 -0.000265 0.008227 PZ B 16 0.000022 0.000035 0.000082 -0.000002 -0.007985 -0.000027 S F 17 0.000146 0.000373 0.000486 -0.000131 0.001814 -0.000347 PX F 17 -0.003268 -0.004602 -0.005625 0.000835 -0.012222 0.003592 PY F 17 0.002210 0.004413 0.005589 -0.001005 0.000666 -0.002998 PZ F 17 0.000898 -0.002869 -0.003236 0.000511 -0.012142 0.002325 S F 18 0.004049 -0.000049 -0.000046 0.000135 0.000033 -0.000470 PX F 18 -0.014257 -0.003073 -0.004118 0.001006 0.000187 0.002668 PY F 18 0.015953 0.003928 0.005178 -0.000563 0.000387 -0.004164 PZ F 18 -0.000313 -0.000005 -0.000021 -0.000013 0.003205 0.000038 S F 19 0.000154 0.000369 0.000495 -0.000122 -0.001841 -0.000349 PX F 19 -0.003423 -0.004499 -0.005598 0.000780 0.011743 0.003538 PY F 19 0.002215 0.004474 0.005666 -0.001015 -0.000820 -0.003049 PZ F 19 -0.000775 0.002853 0.003308 -0.000464 -0.012673 -0.002349 S C 7 PX C 7 PY C 7 PZ C 7 S H 8 S C 9 ------------------------------------------------------------------------------ S C 7 1.076423 PX C 7 -0.070074 1.101084 PY C 7 -0.008534 0.020674 0.983639 PZ C 7 -0.000787 -0.000135 -0.000450 1.120122 S H 8 -0.015210 -0.006595 0.011659 0.000159 0.849267 S C 9 0.334477 0.216629 0.452298 0.004707 0.039142 1.102625 PX C 9 -0.211844 -0.014116 -0.291440 -0.011151 -0.020377 0.069889 PY C 9 -0.452887 -0.292155 -0.472907 -0.011935 -0.044312 0.013420 PZ C 9 -0.005166 -0.011696 -0.011661 0.916507 -0.001407 0.000626 S H 10 0.559657 -0.799745 -0.080348 -0.008498 -0.021679 0.007268 S C 11 -0.016451 0.013219 -0.005915 0.000108 -0.005585 0.249093 PX C 11 0.013302 -0.004547 -0.003539 0.000819 -0.005218 0.250131 PY C 11 0.028726 0.007796 0.015976 0.000722 0.010941 -0.418880 PZ C 11 0.000347 0.000910 0.000604 -0.087414 0.000129 -0.000595 S H 12 -0.003067 -0.018328 -0.026165 -0.000285 0.005012 0.563655 S H 13 -0.020551 -0.013913 -0.020490 -0.000103 -0.003332 0.012766 S H 14 0.024329 0.011106 0.024121 0.099856 0.003012 0.003359 S H 15 0.024223 0.013180 0.025213 -0.099557 0.003231 0.003390 S B 16 0.003257 0.003999 -0.004708 0.000033 -0.001853 0.000335 PX B 16 -0.004289 -0.005140 0.006212 -0.000048 0.002640 -0.000485 PY B 16 0.006027 0.007547 -0.008843 0.000066 -0.003826 0.000624 PZ B 16 -0.000019 -0.000039 0.000016 0.002512 0.000010 0.000004 S F 17 -0.000090 -0.000123 0.000138 -0.000456 0.000040 -0.000002 PX F 17 0.001785 0.002024 -0.002596 0.001722 -0.001063 0.000141 PY F 17 -0.001989 -0.002292 0.002876 0.000047 0.001292 -0.000178 PZ F 17 0.000722 0.000815 -0.001060 0.001697 -0.000415 0.000021 S F 18 0.000128 0.000139 -0.000173 -0.000007 -0.000250 0.000030 PX F 18 0.000906 0.001243 -0.001394 -0.000029 -0.000292 0.000011 PY F 18 -0.001217 -0.001492 0.001841 -0.000056 0.000230 -0.000043 PZ F 18 -0.000004 -0.000002 0.000008 -0.000588 0.000014 -0.000004 S F 19 -0.000090 -0.000128 0.000133 0.000462 0.000039 0.000000 PX F 19 0.001761 0.002007 -0.002544 -0.001646 -0.001043 0.000125 PY F 19 -0.002003 -0.002307 0.002898 -0.000034 0.001301 -0.000177 PZ F 19 -0.000718 -0.000821 0.001037 0.001778 0.000405 -0.000005 PX C 9 PY C 9 PZ C 9 S H 10 S C 11 PX C 11 ------------------------------------------------------------------------------ PX C 9 1.073240 PY C 9 0.012879 0.972275 PZ C 9 0.002519 0.001167 0.847138 S H 10 0.002573 0.006887 0.000332 0.835316 S C 11 -0.248192 0.358402 0.000003 -0.020924 1.050245 PX C 11 -0.146592 0.343719 -0.000986 -0.017873 -0.024968 1.154242 PY C 11 0.374703 -0.475273 -0.000878 0.027918 0.037783 0.072463 PZ C 11 -0.000627 -0.001472 0.190955 -0.000002 0.000034 0.000215 S H 12 0.796343 0.096599 0.008850 0.080662 -0.011640 -0.023985 S H 13 -0.000940 0.001571 -0.000091 0.020457 0.498794 -0.830700 S H 14 -0.003584 0.012303 -0.064823 0.003072 0.495542 0.202069 S H 15 -0.004931 0.011322 0.065044 0.002986 0.495567 0.187000 S B 16 -0.000095 -0.000228 0.000023 -0.001795 0.000379 0.000188 PX B 16 0.000035 0.000306 -0.000049 0.002289 -0.000494 -0.000239 PY B 16 -0.000100 -0.000356 0.000051 -0.003464 0.000726 0.000346 PZ B 16 -0.000037 -0.000032 0.003682 -0.000000 -0.000003 0.000004 S F 17 0.000026 0.000016 -0.000801 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-0.000817 0.000786 PY F 19 0.000381 -0.000038 0.000253 -0.000041 0.000075 -0.000029 PZ F 19 0.000158 -0.000838 0.000104 0.000001 0.000870 -0.000865 S B 16 PX B 16 PY B 16 PZ B 16 S F 17 PX F 17 ------------------------------------------------------------------------------ S B 16 0.659165 PX B 16 0.017952 0.570807 PY B 16 -0.020029 0.056366 0.522267 PZ B 16 -0.000012 0.000185 0.000433 0.624561 S F 17 0.131144 0.125128 0.024994 0.195078 1.947678 PX F 17 -0.269291 0.004513 -0.088981 -0.410958 0.086377 1.816162 PY F 17 -0.041816 -0.094759 0.282808 -0.089240 0.019777 -0.017815 PZ F 17 -0.409211 -0.424837 -0.082363 -0.419579 0.139738 -0.214705 S F 18 0.130321 -0.146185 -0.181949 0.004017 0.003114 0.016577 PX F 18 0.293471 -0.111390 -0.492023 0.010052 -0.010994 0.032605 PY F 18 0.380159 -0.479161 -0.269068 0.011949 0.008700 0.064253 PZ F 18 -0.008240 0.009912 0.012115 0.226401 -0.032428 0.066820 S F 19 0.131122 0.120099 0.020342 -0.198738 0.004090 -0.031689 PX F 19 -0.258595 0.025557 -0.077338 0.401218 -0.032105 0.063023 PY F 19 -0.032169 -0.082731 0.286295 0.074733 -0.005569 0.033207 PZ F 19 0.416718 0.415363 0.067507 -0.444427 -0.016678 -0.044159 PY F 17 PZ F 17 S F 18 PX F 18 PY F 18 PZ F 18 ------------------------------------------------------------------------------ PY F 17 1.932809 PZ F 17 -0.049962 1.609589 S F 18 0.030608 -0.014448 1.948334 PX F 18 0.097897 0.028089 -0.103673 1.757409 PY F 18 0.035993 -0.040724 -0.122714 -0.217965 1.675611 PZ F 18 0.012670 0.070416 0.002767 0.005190 0.006161 1.962489 S F 19 -0.005158 0.017641 0.003112 -0.010181 0.009454 0.032491 PX F 19 0.034076 0.044848 0.016934 0.030189 0.063674 -0.067265 PY F 19 -0.056177 0.006792 0.030919 0.096832 0.036627 -0.014353 PZ F 19 -0.003389 0.123977 0.013275 -0.029402 0.039875 0.072263 S F 19 PX F 19 PY F 19 PZ F 19 ------------------------------------------------------ S F 19 1.947691 PX F 19 0.082709 1.827265 PY F 19 0.016476 -0.011717 1.935068 PZ F 19 -0.142275 0.209288 0.042617 1.596769 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.15185 0.85170 1.00367 0.61957 2 O 1.83022 1.25696 1.72928 1.46745 3 C 1.08448 1.03532 1.07964 1.16073 4 H 0.84628 5 C 1.10100 1.00139 1.05115 0.81264 6 H 0.80827 7 C 1.07642 1.10108 0.98364 1.12012 8 H 0.84927 9 C 1.10263 1.07324 0.97228 0.84714 10 H 0.83532 11 C 1.05024 1.15424 1.08163 1.18616 12 H 0.84948 13 H 0.83722 14 H 0.82731 15 H 0.82730 16 B 0.65916 0.57081 0.52227 0.62456 17 F 1.94768 1.81616 1.93281 1.60959 18 F 1.94833 1.75741 1.67561 1.96249 19 F 1.94769 1.82727 1.93507 1.59677 SIGMA-PI BOND-ORDER MATRIX S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 1 C 1 C 1 O 2 O 2 O 2 ------------------------------------------------------------------------------ S-SIGMA C 1 0.958040 P-SIGMA C 1 0.000000 1.892654 P-PI C 1 0.000000 0.000000 0.917934 S-SIGMA O 2 0.021084 0.121917 0.000022 0.241195 P-SIGMA O 2 0.245507 0.551249 0.000329 0.000000 1.233545 P-PI O 2 0.000130 0.006238 0.742954 0.000000 0.000000 0.877482 S-SIGMA C 3 0.084495 0.206664 0.000913 0.000091 0.004591 0.001495 P-SIGMA C 3 0.239339 0.419553 0.001157 0.000246 0.004641 0.000621 P-PI C 3 0.000000 0.000391 0.121362 0.000320 0.000891 0.013415 S-SIGMA H 4 0.358828 0.577757 0.000592 0.001637 0.016123 0.006121 S-SIGMA C 5 0.000722 0.000000 0.000000 0.000219 0.001532 0.000187 P-SIGMA C 5 0.000486 0.000164 0.000291 0.000452 0.001698 0.000300 P-PI C 5 0.000173 0.000001 0.026296 0.000008 0.000104 0.043312 S-SIGMA H 6 0.000113 0.000001 0.000659 0.000109 0.000092 0.001106 S-SIGMA C 7 0.000989 0.001199 0.000134 0.000003 0.000097 0.000000 P-SIGMA C 7 0.002440 0.002539 0.000427 0.000023 0.000261 0.000009 P-PI C 7 0.000059 0.000097 0.002504 0.000001 0.000035 0.001013 S-SIGMA H 8 0.000634 0.000186 0.000734 0.000002 0.000038 0.000020 S-SIGMA C 9 0.000006 0.000041 0.000001 0.000000 0.000001 0.000001 P-SIGMA C 9 0.000002 0.000016 0.000000 0.000000 0.000000 0.000001 P-PI C 9 0.000012 0.000019 0.005113 0.000001 0.000001 0.007546 S-SIGMA H 10 0.000053 0.000024 0.000036 0.000007 0.000033 0.000003 S-SIGMA C 11 0.000007 0.000005 0.000000 0.000000 0.000001 0.000001 P-SIGMA C 11 0.000017 0.000011 0.000000 0.000000 0.000002 0.000002 P-PI C 11 0.000001 0.000001 0.000167 0.000000 0.000000 0.000173 S-SIGMA H 12 0.000003 0.000008 0.000002 0.000000 0.000001 0.000001 S-SIGMA H 13 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 14 0.000000 0.000001 0.000136 0.000000 0.000003 0.000175 S-SIGMA H 15 0.000000 0.000001 0.000135 0.000000 0.000003 0.000174 S-SIGMA B 16 0.000282 0.000011 0.000164 0.014406 0.097525 0.002515 P-SIGMA B 16 0.000137 0.000420 0.000787 0.065152 0.278105 0.010304 P-PI B 16 0.000156 0.001367 0.000760 0.000179 0.001522 0.022682 S-SIGMA F 17 0.000004 0.000003 0.000056 0.000031 0.000205 0.000068 P-SIGMA F 17 0.000878 0.000905 0.004314 0.005418 0.004820 0.005526 P-PI F 17 0.000231 0.000345 0.000852 0.000405 0.000615 0.002494 S-SIGMA F 18 0.000049 0.000022 0.000003 0.000003 0.000347 0.000071 P-SIGMA F 18 0.000012 0.000053 0.001568 0.002033 0.016723 0.000028 P-PI F 18 0.000117 0.000283 0.000173 0.001634 0.000621 0.000793 S-SIGMA F 19 0.000004 0.000002 0.000057 0.000030 0.000211 0.000069 P-SIGMA F 19 0.000835 0.000817 0.004307 0.005345 0.005002 0.005491 P-PI F 19 0.000233 0.000341 0.000928 0.000417 0.000615 0.002443 S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA P-SIGMA C 3 C 3 C 3 H 4 C 5 C 5 ------------------------------------------------------------------------------ S-SIGMA C 3 0.987169 P-SIGMA C 3 0.000000 1.944605 P-PI C 3 0.000000 0.000000 1.006530 S-SIGMA H 4 0.001393 0.007263 0.000704 0.976371 S-SIGMA C 5 0.112405 0.244722 0.000007 0.000066 0.984975 P-SIGMA C 5 0.253335 0.377689 0.000021 0.000000 0.000000 1.961353 P-PI C 5 0.000096 0.000492 0.789781 0.000106 0.000000 0.000000 S-SIGMA H 6 0.313375 0.633757 0.000075 0.003987 0.000084 0.000004 S-SIGMA C 7 0.000055 0.000004 0.000108 0.000018 0.079863 0.227364 P-SIGMA C 7 0.000656 0.000231 0.000093 0.000040 0.229027 0.441053 P-PI C 7 0.000008 0.000017 0.005451 0.000000 0.000627 0.000389 S-SIGMA H 8 0.000006 0.001228 0.000088 0.000804 0.311544 0.650569 S-SIGMA C 9 0.000615 0.000276 0.000088 0.000009 0.000043 0.000356 P-SIGMA C 9 0.000229 0.000060 0.000004 0.000000 0.000006 0.000078 P-PI C 9 0.000076 0.000000 0.068736 0.000015 0.000137 0.000045 S-SIGMA H 10 0.001572 0.002218 0.000225 0.000000 0.000194 0.000001 S-SIGMA C 11 0.000006 0.000004 0.000015 0.000000 0.000714 0.001500 P-SIGMA C 11 0.000044 0.000024 0.000028 0.000000 0.001971 0.004137 P-PI C 11 0.000002 0.000000 0.001242 0.000000 0.000047 0.000138 S-SIGMA H 12 0.000020 0.000172 0.000023 0.000000 0.000490 0.000385 S-SIGMA H 13 0.000004 0.000000 0.000011 0.000000 0.000010 0.000039 S-SIGMA H 14 0.000000 0.000039 0.001353 0.000000 0.000006 0.000061 S-SIGMA H 15 0.000000 0.000041 0.001351 0.000000 0.000006 0.000064 S-SIGMA B 16 0.000801 0.001785 0.000026 0.000011 0.000036 0.000076 P-SIGMA B 16 0.003305 0.007468 0.000192 0.000135 0.000157 0.000323 P-PI B 16 0.000073 0.000252 0.000107 0.000253 0.000031 0.000067 S-SIGMA F 17 0.000000 0.000000 0.000004 0.000000 0.000000 0.000001 P-SIGMA F 17 0.000352 0.000520 0.000182 0.000009 0.000043 0.000105 P-PI F 17 0.000018 0.000051 0.000020 0.000007 0.000005 0.000013 S-SIGMA F 18 0.000000 0.000003 0.000000 0.000016 0.000000 0.000000 P-SIGMA F 18 0.000106 0.000160 0.000011 0.000443 0.000025 0.000027 P-PI F 18 0.000000 0.000002 0.000003 0.000014 0.000000 0.000000 S-SIGMA F 19 0.000000 0.000000 0.000004 0.000000 0.000000 0.000001 P-SIGMA F 19 0.000350 0.000518 0.000179 0.000010 0.000043 0.000105 P-PI F 19 0.000018 0.000052 0.000020 0.000007 0.000006 0.000015 P-PI S-SIGMA S-SIGMA P-SIGMA P-PI S-SIGMA C 5 H 6 C 7 C 7 C 7 H 8 ------------------------------------------------------------------------------ P-PI C 5 0.992109 S-SIGMA H 6 0.000000 0.963238 S-SIGMA C 7 0.000635 0.000408 0.989176 P-SIGMA C 7 0.000598 0.000432 0.000000 1.955115 P-PI C 7 0.116736 0.000450 0.000000 0.000000 1.014131 S-SIGMA H 8 0.000022 0.006344 0.000231 0.000144 0.000035 0.977280 S-SIGMA C 9 0.000011 0.000004 0.111875 0.251473 0.000050 0.001532 P-SIGMA C 9 0.000053 0.000151 0.250005 0.377673 0.000226 0.002170 P-PI C 9 0.010780 0.000006 0.000006 0.000205 0.856551 0.000210 S-SIGMA H 10 0.000041 0.000053 0.313216 0.646112 0.000007 0.000470 S-SIGMA C 11 0.000042 0.000002 0.000271 0.000050 0.000159 0.000031 P-SIGMA C 11 0.000152 0.000009 0.000750 0.000238 0.000093 0.000128 P-PI C 11 0.000823 0.000000 0.000252 0.000003 0.007659 0.000019 S-SIGMA H 12 0.000477 0.001800 0.000009 0.000948 0.000073 0.000025 S-SIGMA H 13 0.000002 0.000000 0.000422 0.000120 0.000494 0.000011 S-SIGMA H 14 0.000351 0.000000 0.000592 0.000012 0.010664 0.000009 S-SIGMA H 15 0.000347 0.000000 0.000587 0.000015 0.010706 0.000010 S-SIGMA B 16 0.000010 0.000034 0.000011 0.000037 0.000001 0.000003 P-SIGMA B 16 0.000044 0.000101 0.000051 0.000178 0.000006 0.000015 P-PI B 16 0.000070 0.000000 0.000004 0.000015 0.000007 0.000007 S-SIGMA F 17 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 P-SIGMA F 17 0.000139 0.000025 0.000007 0.000024 0.000003 0.000002 P-PI F 17 0.000115 0.000002 0.000000 0.000001 0.000003 0.000001 S-SIGMA F 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 P-SIGMA F 18 0.000018 0.000022 0.000002 0.000009 0.000000 0.000000 P-PI F 18 0.000011 0.000002 0.000000 0.000000 0.000000 0.000000 S-SIGMA F 19 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 P-SIGMA F 19 0.000134 0.000025 0.000007 0.000024 0.000003 0.000002 P-PI F 19 0.000122 0.000002 0.000000 0.000001 0.000003 0.000001 S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA P-SIGMA C 9 C 9 C 9 H 10 C 11 C 11 ------------------------------------------------------------------------------ S-SIGMA C 9 0.984403 P-SIGMA C 9 0.000000 1.965263 P-PI C 9 0.000000 0.000000 0.999825 S-SIGMA H 10 0.000053 0.000040 0.000014 0.972879 S-SIGMA C 11 0.062047 0.189700 0.000351 0.000438 0.995425 P-SIGMA C 11 0.237885 0.498294 0.000482 0.000434 0.000000 2.864834 P-PI C 11 0.000141 0.000082 0.043529 0.000665 0.000000 0.000000 S-SIGMA H 12 0.317707 0.643545 0.000027 0.006506 0.000135 0.000787 S-SIGMA H 13 0.000163 0.000003 0.000001 0.000418 0.248795 0.714772 S-SIGMA H 14 0.000011 0.001456 0.002911 0.000009 0.245562 0.702328 S-SIGMA H 15 0.000011 0.001462 0.002921 0.000009 0.245587 0.702243 S-SIGMA B 16 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 P-SIGMA B 16 0.000001 0.000000 0.000000 0.000014 0.000001 0.000002 P-PI B 16 0.000000 0.000000 0.000014 0.000003 0.000000 0.000000 S-SIGMA F 17 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 P-SIGMA F 17 0.000000 0.000001 0.000022 0.000002 0.000000 0.000000 P-PI F 17 0.000000 0.000001 0.000034 0.000000 0.000000 0.000000 S-SIGMA F 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 P-SIGMA F 18 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 P-PI F 18 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 S-SIGMA F 19 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 P-SIGMA F 19 0.000000 0.000001 0.000022 0.000002 0.000000 0.000000 P-PI F 19 0.000000 0.000001 0.000035 0.000000 0.000000 0.000000 P-PI S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA C 11 H 12 H 13 H 14 H 15 B 16 ------------------------------------------------------------------------------ P-PI C 11 0.057502 S-SIGMA H 12 0.000000 0.977343 S-SIGMA H 13 0.001222 0.004068 0.973503 S-SIGMA H 14 0.000665 0.000065 0.001473 0.970178 S-SIGMA H 15 0.000666 0.000064 0.001474 0.002293 0.970175 S-SIGMA B 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.883108 P-SIGMA B 16 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 P-PI B 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S-SIGMA F 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.017199 P-SIGMA F 17 0.000001 0.000000 0.000000 0.000000 0.000000 0.241366 P-PI F 17 0.000001 0.000000 0.000000 0.000001 0.000001 0.000354 S-SIGMA F 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.016984 P-SIGMA F 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.230420 P-PI F 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000294 S-SIGMA F 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.017193 P-SIGMA F 19 0.000001 0.000000 0.000000 0.000000 0.000000 0.241209 P-PI F 19 0.000001 0.000000 0.000000 0.000001 0.000001 0.000351 P-SIGMA P-PI S-SIGMA P-SIGMA P-PI S-SIGMA B 16 B 16 F 17 F 17 F 17 F 18 ------------------------------------------------------------------------------ P-SIGMA B 16 1.951693 P-PI B 16 0.000000 0.487839 S-SIGMA F 17 0.054327 0.000010 0.074528 P-SIGMA F 17 0.477711 0.000014 0.000000 0.777813 P-PI F 17 0.000283 0.159056 0.000000 0.000000 0.189134 S-SIGMA F 18 0.054477 0.000014 0.000010 0.000425 0.000996 0.074849 P-SIGMA F 18 0.465549 0.000027 0.000357 0.016133 0.001564 0.000000 P-PI F 18 0.000325 0.142333 0.000891 0.001191 0.009214 0.000000 S-SIGMA F 19 0.054324 0.000011 0.000017 0.000295 0.001047 0.000010 P-SIGMA F 19 0.477512 0.000013 0.000294 0.015376 0.002010 0.000425 P-PI F 19 0.000287 0.158790 0.001046 0.002003 0.009391 0.000994 P-SIGMA P-PI S-SIGMA P-SIGMA P-PI F 18 F 18 F 19 F 19 F 19 ------------------------------------------------------------------ P-SIGMA F 18 0.753346 P-PI F 18 0.000000 0.169189 S-SIGMA F 19 0.000358 0.000891 0.074527 P-SIGMA F 19 0.016137 0.001191 0.000000 0.777391 P-PI F 19 0.001559 0.009204 0.000000 0.000000 0.188892 BONDING CONTRIBUTION OF EACH M.O. 0.2651 0.2706 0.2648 1.2618 1.9047 1.8947 1.8208 1.7946 1.8024 1.7969 1.7535 1.7421 1.6068 1.4531 1.1706 1.1283 1.8775 1.5593 1.3514 1.3152 1.5748 0.1482 0.1081 0.1694 1.8887 1.9130 0.8784 0.7030 1.7032 1.0007 1.8848 -1.8066 -1.8353 -1.9120 -1.6758 -1.9894 -1.8214 -1.9954 -1.7808 -1.8558 -1.9193 -1.9815 -1.9294 -1.9683 -1.9605 -1.9462 -1.9913 -1.9605 -1.8841 -1.9391 -1.9581 -1.8958 (VALENCIES) BOND ORDERS 1 C (3.769) 2 O 1.689 3 C 1.074 4 H 0.937 5 C 0.028 7 C 0.010 2 O (2.352) 1 C 1.689 16 B 0.492 5 C 0.048 3 C 0.026 4 H 0.024 18 F 0.022 19 F 0.020 17 F 0.020 3 C (3.938) 5 C 1.779 1 C 1.074 6 H 0.947 9 C 0.070 2 O 0.026 16 B 0.014 4 H (0.976) 1 C 0.937 2 O 0.024 5 C (3.938) 3 C 1.779 7 C 1.096 8 H 0.962 2 O 0.048 1 C 0.028 9 C 0.012 6 H (0.963) 3 C 0.947 7 C (3.958) 9 C 1.848 5 C 1.096 10 H 0.959 15 H 0.011 14 H 0.011 1 C 0.010 8 H (0.977) 5 C 0.962 9 C (3.949) 7 C 1.848 11 C 1.033 12 H 0.961 3 C 0.070 5 C 0.012 10 H (0.973) 7 C 0.959 11 C (3.918) 9 C 1.033 13 H 0.965 14 H 0.949 15 H 0.948 12 H (0.977) 9 C 0.961 13 H (0.974) 11 C 0.965 14 H (0.970) 11 C 0.949 7 C 0.011 15 H (0.970) 11 C 0.948 7 C 0.011 16 B (3.323) 17 F 0.950 19 F 0.950 18 F 0.910 2 O 0.492 3 C 0.014 17 F (1.041) 16 B 0.950 19 F 0.031 18 F 0.031 2 O 0.020 18 F (0.997) 16 B 0.910 17 F 0.031 19 F 0.031 2 O 0.022 19 F (1.041) 16 B 0.950 17 F 0.031 18 F 0.031 2 O 0.020 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -2.017 Tot: -2.017 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -4072.3012 EV ELECTRON-ELECTRON (TWO-ELECTRON) 1716.1942 EV TOTAL OF ONE-CENTER TERMS -2356.1070 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -242.0102 EV EXCHANGE ENERGY -99.6142 EV EXCHANGE + RESONANCE ENERGY: -341.6244 EV ELECTRON-ELECTRON REPULSION 7186.3138 EV ELECTRON-NUCLEAR ATTRACTION -14497.7853 EV NUCLEAR-NUCLEAR REPULSION 7410.0043 EV TOTAL ELECTROSTATIC INTERACTION 98.5328 EV GRAND TOTAL OF TWO-CENTER TERMS -243.0916 EV --------------------------------------- ETOT (EONE + ETWO) -2599.1986 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.07 SECONDS == MOPAC DONE ==