******************************************************************************* ** 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 08:33:34 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 C 1.33954300 * 0.0000000 * 0.0000000 * 1 0 0 3 C 1.49958400 * 121.6600110 * 0.0000000 * 2 1 0 4 H 1.11054600 * 110.0103160 * -60.3073500 * 3 2 1 5 H 1.11003200 * 109.7131800 * -179.9743770 * 3 2 1 6 H 1.11053100 * 110.0144130 * 60.3217620 * 3 2 1 7 H 1.08644500 * 119.4472530 * -179.9743770 * 2 1 3 8 O 1.36004300 * 119.6361410 * -179.7299390 * 1 2 3 9 O 1.36399800 * 120.4993750 * -0.2778040 * 1 2 3 10 C 1.38238800 * 121.1390650 * -171.9901690 * 8 1 2 11 C 1.52465000 * 108.7991490 * -40.7599520 * 10 8 1 12 H 1.11012500 * 109.5468770 * -162.3176980 * 10 8 1 13 H 1.11239500 * 109.5257320 * 78.7995070 * 10 8 1 14 C 1.38873800 * 122.9052160 * -175.1454230 * 9 1 2 15 H 1.11241300 * 108.1068760 * -59.5061990 * 11 10 8 16 H 1.11091100 * 112.0124380 * -179.3449970 * 11 10 8 17 H 1.11028800 * 110.0215420 * 138.7138090 * 14 9 1 18 H 1.11127400 * 107.8170490 * -103.6114680 * 14 9 1 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.3395 0.0000 0.0000 3 C 2.1266 1.2764 0.0000 4 H 1.8861 1.8712 -0.9065 5 H 3.2126 1.0466 -0.0005 6 H 1.8864 1.8711 0.9066 7 H 1.8737 -0.9461 -0.0004 8 O -0.6725 -1.1821 0.0056 9 O -0.6923 1.1753 0.0057 10 C -2.0444 -1.2249 -0.1591 11 C -2.6700 -0.0810 0.6313 12 H -2.4297 -2.2065 0.1877 13 H -2.2933 -1.1090 -1.2371 14 C -2.0762 1.2352 0.1047 15 H -2.3949 -0.2092 1.7015 16 H -3.7775 -0.0722 0.5452 17 H -2.3732 2.0604 0.7855 18 H -2.4800 1.4592 -0.9061 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 H10 O2 = 18 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 23 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 47.965 HEAT: -70.28695 CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 56.328 HEAT: -72.16771 CYCLE: 3 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 90.205 HEAT: -72.26045 CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 27.770 HEAT: -72.75214 CYCLE: 5 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 23.511 HEAT: -73.07935 CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 31.214 HEAT: -73.57556 CYCLE: 7 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 33.252 HEAT: -73.98991 CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 34.086 HEAT: -74.11916 CYCLE: 9 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 17.786 HEAT: -74.35001 CYCLE: 10 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 13.195 HEAT: -74.38548 CYCLE: 11 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 12.389 HEAT: -74.42646 CYCLE: 12 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 18.287 HEAT: -74.47947 CYCLE: 13 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 12.238 HEAT: -74.51764 CYCLE: 14 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 12.296 HEAT: -74.55379 CYCLE: 15 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 12.795 HEAT: -74.58580 CYCLE: 16 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 22.050 HEAT: -74.58820 CYCLE: 17 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 14.343 HEAT: -74.64880 CYCLE: 18 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 12.738 HEAT: -74.67182 CYCLE: 19 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 10.012 HEAT: -74.74006 CYCLE: 20 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 46.529 HEAT: -74.79441 CYCLE: 21 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 10.134 HEAT: -74.87976 CYCLE: 22 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 8.282 HEAT: -74.92908 CYCLE: 23 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 21.590 HEAT: -75.00223 CYCLE: 24 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.071 HEAT: -75.03256 CYCLE: 25 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 4.569 HEAT: -75.05277 CYCLE: 26 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 17.240 HEAT: -75.06266 CYCLE: 27 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 4.465 HEAT: -75.08160 CYCLE: 28 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.533 HEAT: -75.09395 CYCLE: 29 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 5.699 HEAT: -75.12647 CYCLE: 30 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 5.023 HEAT: -75.15074 CYCLE: 31 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 29.868 HEAT: -75.20026 CYCLE: 32 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 10.911 HEAT: -75.22186 CYCLE: 33 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 6.630 HEAT: -75.23914 CYCLE: 34 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 22.831 HEAT: -75.25979 CYCLE: 35 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 11.148 HEAT: -75.27549 CYCLE: 36 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 7.795 HEAT: -75.29680 CYCLE: 37 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 6.389 HEAT: -75.31257 CYCLE: 38 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 22.387 HEAT: -75.32754 CYCLE: 39 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 11.727 HEAT: -75.33919 CYCLE: 40 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 4.661 HEAT: -75.34595 CYCLE: 41 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 4.343 HEAT: -75.35322 CYCLE: 42 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 4.937 HEAT: -75.35392 CYCLE: 43 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 10.634 HEAT: -75.36400 CYCLE: 44 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 5.884 HEAT: -75.36705 CYCLE: 45 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 12.431 HEAT: -75.36700 CYCLE: 46 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.620 HEAT: -75.37955 CYCLE: 47 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 8.213 HEAT: -75.38227 CYCLE: 48 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.321 HEAT: -75.38560 CYCLE: 49 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 3.009 HEAT: -75.38695 CYCLE: 50 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.198 HEAT: -75.38917 CYCLE: 51 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.849 HEAT: -75.39149 CYCLE: 52 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 8.055 HEAT: -75.39038 CYCLE: 53 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.051 HEAT: -75.39496 CYCLE: 54 TIME: 0.018 TIME LEFT: 2.00D GRAD.: 1.575 HEAT: -75.39349 CYCLE: 55 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.214 HEAT: -75.39504 CYCLE: 56 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 5.489 HEAT: -75.39003 CYCLE: 57 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.808 HEAT: -75.39605 GRADIENT = 0.80777 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 08:33:34 2020 No. of days remaining = 351 FINAL HEAT OF FORMATION = -75.39613 KCAL/MOL = -315.45742 KJ/MOL TOTAL ENERGY = -1462.13430 EV ELECTRONIC ENERGY = -6692.19428 EV POINT GROUP: C1 CORE-CORE REPULSION = 5230.05998 EV COSMO AREA = 152.86 SQUARE ANGSTROMS COSMO VOLUME = 144.58 CUBIC ANGSTROMS GRADIENT NORM = 0.80777 = 0.19039 PER ATOM IONIZATION POTENTIAL = 8.623062 EV HOMO LUMO ENERGIES (EV) = -8.623 1.314 NO. OF FILLED LEVELS = 23 MOLECULAR WEIGHT = 114.1438 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 16 H 5 7.08667 H 17 H 12 4.28571 H 15 H 18 2.64804 SCF CALCULATIONS = 69 WALL-CLOCK TIME = 0.219 SECONDS COMPUTATION TIME = 1.375 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 -0.03941245 * -0.0561607 * -0.1708696 * 0 0 0 2 C 1.34154140 * 15.0664264 * 23.6033385 * 1 0 0 3 C 1.48530452 * 121.8509144 * -2.7222265 * 2 1 0 4 H 1.10044240 * 111.4244751 * -63.1144870 * 3 2 1 5 H 1.09761078 * 111.9768312 * 176.3752058 * 3 2 1 6 H 1.10112430 * 111.5139399 * 56.0199806 * 3 2 1 7 H 1.08391732 * 120.6405538 * 178.7904981 * 2 1 3 8 O 1.36253629 * 119.4179673 * -175.5648670 * 1 2 3 9 O 1.36089909 * 120.4857627 * -3.4223297 * 1 2 3 10 C 1.42131260 * 116.3446360 * -148.6557945 * 8 1 2 11 C 1.52438346 * 110.6714610 * -48.2942989 * 10 8 1 12 H 1.10651425 * 101.9344242 * -168.7948858 * 10 8 1 13 H 1.10469934 * 108.2268033 * 75.6089947 * 10 8 1 14 C 1.42154647 * 116.6320686 * 149.8233072 * 9 1 2 15 H 1.10933638 * 110.1605771 * -64.7410956 * 11 10 8 16 H 1.10366182 * 111.6082481 * 177.4421885 * 11 10 8 17 H 1.10676734 * 101.8475526 * 166.9293049 * 14 9 1 18 H 1.10504104 * 107.9870269 * -77.6824190 * 14 9 1 CARTESIAN COORDINATES 1 C -0.039412449 -0.056160710 -0.170869610 2 C 1.302128949 -0.056160710 -0.170869610 3 C 2.085940217 1.205492733 -0.170869610 4 H 1.904570208 1.791389034 -1.084545659 5 H 3.165562443 1.018345165 -0.106518489 6 H 1.812702987 1.850639137 0.678602143 7 H 1.854547974 -0.988535354 -0.151184452 8 O -0.708658843 -1.239457333 -0.079089986 9 O -0.729829548 1.114509768 -0.100861106 10 C -1.966009274 -1.305747979 -0.738487393 11 C -2.820113324 -0.091631316 -0.391829135 12 H -2.380597556 -2.253556790 -0.345869519 13 H -1.782469177 -1.401183955 -1.823644355 14 C -1.999759332 1.144480412 -0.738963348 15 H -3.069394896 -0.095592735 0.689128869 16 H -3.782793337 -0.104495187 -0.931413348 17 H -2.435016767 2.078481482 -0.335073612 18 H -1.832992227 1.252661018 -1.825978244 Empirical Formula: C6 H10 O2 = 18 atoms MOLECULAR POINT GROUP : C1 EIGENVECTORS Root No. 15 16 17 18 19 20 21 22 15 A 16 A 17 A 18 A 19 A 20 A 21 A 22 A -13.957 -13.608 -13.360 -12.682 -12.260 -11.666 -11.589 -10.997 S C 1 0.0045 0.0300 -0.0223 -0.0750 0.0957 0.0058 0.0476 -0.0026 Px C 1 -0.0433 0.0171 -0.2078 -0.0073 0.1695 0.0396 0.1360 -0.0052 Py C 1 -0.0760 -0.0024 0.0292 0.0244 0.0850 0.2042 -0.1031 0.0493 Pz C 1 -0.0098 -0.0025 0.0080 -0.0077 -0.0720 0.1627 0.2670 0.0029 S C 2 0.0070 -0.0171 0.0813 -0.0270 -0.0424 0.0171 0.0130 -0.0009 Px C 2 0.0461 -0.0438 0.2450 0.0998 -0.2012 -0.0660 -0.1768 0.0041 Py C 2 -0.0115 -0.0624 0.4650 0.1362 0.2532 -0.1985 0.1604 0.0130 Pz C 2 0.0013 0.2304 0.0178 0.0030 -0.0320 0.0834 0.1229 -0.0042 S C 3 -0.0053 -0.0004 0.0293 0.0074 0.0090 -0.0310 0.0131 0.0060 Px C 3 0.0062 0.0725 -0.4244 0.0201 0.4257 0.0598 0.1393 -0.0228 Py C 3 -0.0308 0.0530 -0.3693 -0.1805 -0.3452 0.1893 -0.1460 0.0016 Pz C 3 0.0197 0.6736 0.0470 -0.0050 0.0556 -0.0783 -0.1403 -0.0123 S H 4 -0.0246 -0.3888 -0.1035 -0.0648 -0.2275 0.1045 0.0170 0.0110 S H 5 0.0071 0.0731 -0.2406 0.0427 0.3740 -0.0016 0.1290 -0.0170 S H 6 -0.0016 0.3771 -0.0391 -0.0788 -0.1999 0.0066 -0.1733 0.0009 S H 7 0.0236 0.0153 -0.1478 -0.0610 -0.2681 0.1201 -0.1737 -0.0051 S O 8 -0.1337 -0.0457 0.0190 0.0996 0.0702 0.0955 -0.0885 0.0300 Px O 8 -0.2455 -0.0285 0.0409 0.3189 0.0148 -0.1699 -0.2154 0.2496 Py O 8 0.3878 -0.0210 0.1571 -0.1252 -0.1428 -0.2106 0.1611 -0.3231 Pz O 8 -0.1633 -0.1814 0.0507 0.0304 0.0319 0.3623 0.0741 -0.4618 S O 9 0.1090 -0.0385 -0.1183 0.0535 -0.0530 -0.1380 0.0342 -0.0316 Px O 9 0.2399 -0.0330 -0.1600 0.2836 -0.0391 -0.1111 -0.2451 -0.2336 Py O 9 0.3331 -0.0230 -0.1540 0.1169 0.0092 -0.2809 0.1112 -0.3200 Pz O 9 0.1162 -0.1675 -0.0965 -0.0434 -0.1348 -0.1067 0.3347 0.4755 S C 10 0.0513 -0.0284 -0.0116 0.0151 0.0125 0.0005 -0.0147 -0.0146 Px C 10 0.1050 0.1307 -0.0330 -0.0981 -0.0703 0.0980 0.2311 -0.0844 Py C 10 0.3518 -0.0522 -0.0557 0.0764 0.1413 0.2318 -0.1050 0.1245 Pz C 10 0.0913 -0.0209 -0.1316 -0.2445 0.0279 -0.2848 -0.0681 0.1196 S C 11 -0.0094 0.0096 -0.0438 0.0335 0.0245 -0.0238 -0.0304 0.0008 Px C 11 -0.0492 -0.1434 -0.2206 0.2792 0.0623 -0.1302 -0.1912 0.0061 Py C 11 -0.2940 0.0170 -0.0716 -0.0321 -0.1110 -0.2093 0.1114 -0.3238 Pz C 11 0.0221 0.1374 -0.0000 0.4628 -0.1749 0.1055 0.1503 0.0041 S H 12 -0.2076 -0.0240 0.0021 -0.0793 -0.0638 -0.2879 -0.0255 -0.0390 S H 13 -0.0530 0.0190 0.0920 0.1904 -0.0406 0.2490 0.1022 -0.1513 S C 14 -0.0592 -0.0175 -0.0186 0.0100 0.0031 -0.0171 -0.0065 0.0145 Px C 14 -0.1005 0.1330 0.1133 -0.0649 0.0064 0.1645 0.1922 0.0819 Py C 14 0.4145 -0.0050 0.1555 -0.0068 0.0764 0.2287 -0.1340 0.1245 Pz C 14 -0.1044 -0.0717 0.0982 -0.1689 0.2059 0.0664 -0.2555 -0.1271 S H 15 0.0190 0.1249 0.0130 0.3157 -0.1310 0.0960 0.1396 0.0034 S H 16 0.0215 0.0500 0.1245 -0.3521 0.0388 0.0426 0.0637 -0.0028 S H 17 0.2355 -0.0725 0.0831 -0.0226 0.1146 0.1219 -0.2465 0.0334 S H 18 0.0676 0.0568 -0.0595 0.1380 -0.1643 -0.0192 0.2422 0.1583 Root No. 23 24 25 26 27 28 29 30 23 A 24 A 25 A 26 A 27 A 28 A 29 A 30 A -8.623 1.314 1.777 2.027 3.254 3.931 4.052 4.623 S C 1 -0.0051 0.0661 -0.0087 0.3771 0.0043 -0.1251 0.3637 0.0764 Px C 1 -0.0047 -0.0516 0.0058 -0.2803 -0.0037 0.0693 -0.3522 0.0282 Py C 1 0.0033 0.0073 0.4733 0.0049 0.0560 0.0063 -0.0146 0.3978 Pz C 1 0.4342 0.6411 0.0005 -0.2916 0.0014 -0.0522 0.1504 0.0023 S C 2 -0.0238 -0.0420 0.0257 -0.1167 0.0021 0.0427 -0.0181 0.1151 Px C 2 0.0349 0.0685 0.0205 0.1456 0.0030 -0.0446 -0.0255 0.1955 Py C 2 0.0060 -0.0072 0.0252 -0.0078 0.0077 0.0086 -0.0291 0.3135 Pz C 2 0.6780 -0.5783 -0.0019 0.2141 -0.0012 0.0303 -0.0703 -0.0034 S C 3 0.0010 0.0010 -0.0661 0.0119 -0.0042 -0.0061 0.0234 -0.1315 Px C 3 -0.0065 -0.0049 0.0662 -0.0205 0.0059 0.0072 -0.0290 0.2009 Py C 3 -0.0091 -0.0085 0.1011 -0.0382 0.0105 0.0183 -0.0493 0.3501 Pz C 3 -0.1854 0.0162 -0.0037 -0.0048 0.0004 0.0031 -0.0057 -0.0019 S H 4 0.1550 -0.0852 -0.0097 0.0410 -0.0016 0.0021 -0.0058 -0.0701 S H 5 -0.0147 -0.0000 0.0165 -0.0177 -0.0010 0.0060 0.0006 -0.0440 S H 6 -0.1457 0.0843 -0.0093 -0.0210 -0.0016 -0.0122 0.0240 -0.0682 S H 7 0.0089 0.0077 0.1016 0.0396 0.0089 -0.0081 0.0227 0.1341 S O 8 -0.0338 -0.0787 0.1985 -0.1327 0.0124 0.0210 -0.0072 0.0193 Px O 8 0.1175 0.1595 -0.1528 0.1303 0.0676 -0.0208 -0.2951 0.2483 Py O 8 -0.0391 -0.0857 0.2345 -0.2952 -0.0428 0.1267 -0.2704 0.1296 Pz O 8 -0.3198 -0.0721 -0.2167 0.2263 -0.0123 0.0156 -0.1139 0.0614 S O 9 -0.0315 -0.0797 -0.1924 -0.1419 -0.0135 0.0206 -0.0095 -0.0182 Px O 9 0.1145 0.1592 0.1499 0.1373 -0.0704 -0.0283 -0.2729 -0.2907 Py O 9 0.0354 0.0903 0.2244 0.3139 -0.0388 -0.1237 0.2544 0.1562 Pz O 9 -0.3228 -0.0803 0.1984 0.2284 0.0112 0.0151 -0.1064 -0.0707 S C 10 0.0199 0.0552 -0.1536 0.0349 0.2225 -0.2255 -0.0765 0.0011 Px C 10 0.0401 0.2286 -0.3808 0.2950 -0.1944 0.2049 -0.2804 0.2678 Py C 10 0.0043 -0.0069 -0.0800 -0.0119 0.3911 -0.3006 -0.1604 0.0833 Pz C 10 0.0701 0.0757 -0.2060 0.1163 0.1053 -0.1798 -0.1561 0.0452 S C 11 0.0314 0.0458 -0.0012 0.0535 0.0012 0.2974 0.0963 0.0065 Px C 11 0.0334 0.0594 -0.0023 0.0922 -0.0078 0.5082 0.0200 -0.0086 Py C 11 -0.0004 -0.0000 0.0323 0.0019 0.6764 0.0053 -0.0006 -0.1044 Pz C 11 -0.0420 -0.0303 0.0010 -0.0343 -0.0004 -0.2714 -0.1359 -0.0112 S H 12 0.0226 0.0118 0.0385 -0.0014 0.1019 0.0966 -0.1734 0.1740 S H 13 -0.0773 -0.0286 -0.0251 0.0204 -0.0117 -0.0842 -0.0632 0.0019 S C 14 0.0181 0.0559 0.1528 0.0435 -0.2233 -0.2278 -0.0657 0.0079 Px C 14 0.0365 0.2293 0.3752 0.3148 0.1790 0.1833 -0.2578 -0.3102 Py C 14 -0.0009 0.0112 -0.0719 0.0148 0.3989 0.3087 0.1415 0.0990 Pz C 14 0.0696 0.0735 0.1968 0.1228 -0.1071 -0.1831 -0.1416 -0.0459 S H 15 -0.0293 -0.0130 0.0011 -0.0197 0.0002 0.2181 0.1152 0.0067 S H 16 0.0126 0.0679 -0.0019 0.1133 -0.0005 0.0885 -0.1846 -0.0221 S H 17 0.0259 0.0131 -0.0366 -0.0034 -0.1052 0.0919 -0.1604 -0.2190 S H 18 -0.0783 -0.0298 0.0237 0.0214 0.0098 -0.0834 -0.0666 -0.0072 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C 0.376652 3.6233 1.09309 2.53026 2 C -0.322476 4.3225 1.06486 3.25761 3 C -0.396013 4.3960 1.04026 3.35575 4 H 0.147410 0.8526 0.85259 5 H 0.145116 0.8549 0.85488 6 H 0.152533 0.8475 0.84747 7 H 0.173879 0.8261 0.82612 8 O -0.373664 6.3737 1.86327 4.51039 9 O -0.365664 6.3657 1.86269 4.50298 10 C -0.024659 4.0247 1.08893 2.93573 11 C -0.368101 4.3681 1.06670 3.30140 12 H 0.148856 0.8511 0.85114 13 H 0.128540 0.8715 0.87146 14 C -0.027897 4.0279 1.08890 2.93899 15 H 0.170911 0.8291 0.82909 16 H 0.158063 0.8419 0.84194 17 H 0.147984 0.8520 0.85202 18 H 0.128530 0.8715 0.87147 DIPOLE X Y Z TOTAL POINT-CHG. -2.640 0.248 -1.872 3.246 HYBRID -0.188 0.028 0.288 0.345 SUM -2.828 0.276 -1.585 3.254 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.093090 PX C 1 0.083069 0.871841 PY C 1 0.000870 0.000414 0.715160 PZ C 1 -0.009448 0.018953 0.001690 0.943257 S C 2 0.372142 0.447129 -0.000671 -0.000587 1.064863 PX C 2 -0.576417 -0.536917 -0.005509 -0.011767 0.073279 0.973201 PY C 2 0.011909 0.010272 0.165264 0.007014 -0.054661 -0.042650 PZ C 2 -0.013175 0.014348 0.006691 0.902195 -0.021077 0.021134 S C 3 -0.007474 -0.000375 0.024553 0.000092 0.251978 0.216617 PX C 3 0.026206 0.009267 -0.045251 0.000685 -0.269836 -0.126871 PY C 3 0.002934 -0.008727 -0.037453 -0.001346 -0.418180 -0.347803 PZ C 3 0.002311 -0.002561 0.000702 -0.071762 0.001069 -0.001526 S H 4 -0.008629 -0.005461 0.000653 0.093767 0.010813 0.005111 S H 5 0.047225 0.040546 -0.006815 -0.005460 -0.004170 0.014695 S H 6 -0.008325 -0.012867 0.001025 -0.087730 0.016091 -0.001130 S H 7 -0.013268 0.006149 -0.062985 0.002368 0.572267 0.402047 S O 8 0.096790 -0.132342 -0.252661 0.026522 -0.010567 0.013094 PX O 8 0.168203 -0.030705 -0.317325 -0.021199 -0.030498 0.012898 PY O 8 0.455621 -0.461155 -0.506463 0.046408 -0.032151 0.060517 PZ O 8 -0.055956 0.052827 0.126756 0.272766 0.031643 -0.039496 S O 9 0.097319 -0.136711 0.252191 0.022570 -0.004627 0.018027 PX O 9 0.177129 -0.043569 0.324581 -0.026385 -0.022999 0.019773 PY O 9 -0.454724 0.471800 -0.494229 -0.033574 0.021841 -0.069018 PZ O 9 -0.047780 0.045766 -0.110701 0.281482 0.025285 -0.042187 S C 10 0.037845 -0.023334 -0.015789 0.002728 0.015762 -0.023092 PX C 10 0.025627 0.017100 0.045864 -0.001131 0.041506 -0.061500 PY C 10 -0.008078 -0.001087 0.040295 -0.011345 0.010780 -0.010450 PZ C 10 0.024052 0.003284 0.008214 -0.006292 0.020750 -0.029946 S C 11 -0.023831 0.021583 -0.000601 -0.010107 0.002353 -0.006322 PX C 11 -0.012899 0.009921 -0.000068 -0.005138 -0.001565 -0.000732 PY C 11 -0.000943 0.001143 -0.029871 0.000226 -0.000060 -0.000457 PZ C 11 0.017016 -0.020300 -0.000066 0.008572 -0.004810 0.008496 S H 12 0.050441 -0.042148 -0.077126 -0.002539 -0.009116 0.010792 S H 13 0.006097 -0.008368 0.001609 0.016898 0.003515 -0.004014 S C 14 0.038017 -0.023667 0.015049 0.001894 0.014585 -0.024924 PX C 14 0.025700 0.017788 -0.047997 -0.001514 0.037394 -0.067570 PY C 14 0.009038 0.000884 0.039368 0.010126 -0.007555 0.011133 PZ C 14 0.023264 0.003019 -0.008784 -0.007490 0.018131 -0.031587 S H 15 0.002409 -0.006106 -0.000111 0.005555 -0.001998 0.003216 S H 16 0.005402 0.002278 -0.000030 0.001193 0.008468 -0.013295 S H 17 0.050363 -0.043294 0.076073 -0.004801 -0.006583 0.013079 S H 18 0.007179 -0.009359 0.000538 0.018559 0.002915 -0.003692 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY C 2 1.076275 PZ C 2 0.000812 1.208136 S C 3 0.365740 -0.000275 1.040258 PX C 3 -0.348127 -0.001484 0.034824 1.122838 PY C 3 -0.489354 -0.001422 0.049375 -0.071820 1.060477 PZ C 3 0.000991 0.140395 0.001329 -0.001609 0.002501 1.172440 S H 4 0.005371 -0.013831 0.496862 -0.156246 0.431376 -0.711443 S H 5 0.009607 -0.000233 0.503445 0.827382 -0.176750 0.049532 S H 6 0.005848 0.013450 0.496430 -0.228285 0.477636 0.660523 S H 7 -0.678885 0.014505 0.001703 -0.010163 0.009416 0.000722 S O 8 0.027671 -0.034762 0.016069 -0.021729 -0.025112 0.003069 PX O 8 -0.006002 0.080900 0.018092 -0.015712 -0.022732 -0.007436 PY O 8 0.030161 -0.021162 0.035178 -0.045254 -0.055676 0.000915 PZ O 8 -0.016951 -0.203777 -0.013938 0.018620 0.022483 0.011728 S O 9 -0.028715 -0.033589 -0.012215 0.010299 0.008013 0.000813 PX O 9 0.004362 0.079403 -0.013527 0.003586 0.015502 -0.006336 PY O 9 0.037362 0.018437 0.013507 -0.016064 -0.017906 0.000387 PZ O 9 0.014004 -0.211631 0.009254 -0.007697 -0.008099 0.010043 S C 10 -0.010209 0.032396 -0.003609 0.006356 0.006220 -0.003496 PX C 10 -0.022140 0.079672 -0.012847 0.020635 0.023060 -0.008534 PY C 10 -0.004074 0.003355 -0.005193 0.005935 0.007336 -0.000207 PZ C 10 -0.013592 0.029027 -0.005857 0.009897 0.010544 -0.002877 S C 11 0.000628 0.019449 -0.000733 0.001098 0.000638 -0.001827 PX C 11 0.000353 0.012837 -0.000507 0.000392 -0.000312 -0.001623 PY C 11 0.001187 0.000034 0.001085 -0.001627 -0.002578 -0.000072 PZ C 11 -0.000412 -0.015327 0.000517 -0.001333 -0.001526 0.001198 S H 12 0.004245 0.001167 0.006876 -0.008210 -0.010510 -0.000035 S H 13 -0.000679 -0.029843 -0.000525 0.000705 0.000738 0.002200 S C 14 0.011447 0.030877 0.003559 -0.004800 -0.002515 -0.001309 PX C 14 0.025942 0.077277 0.010963 -0.010355 -0.005617 -0.004566 PY C 14 -0.003777 -0.000741 -0.004804 0.004860 0.003851 -0.000798 PZ C 14 0.014214 0.027509 0.005697 -0.005508 -0.001719 -0.001739 S H 15 -0.000030 -0.007080 0.000056 -0.000466 -0.000915 0.000496 S H 16 0.000271 0.014580 -0.000089 0.001321 0.002237 -0.001277 S H 17 -0.005351 0.002714 -0.004201 0.003596 0.005341 -0.000405 S H 18 0.000105 -0.030818 0.000386 -0.000868 -0.000969 0.001470 S H 4 S H 5 S H 6 S H 7 S O 8 PX O 8 ------------------------------------------------------------------------------ S H 4 0.852590 S H 5 0.028160 0.854884 S H 6 0.036375 0.029459 0.847467 S H 7 0.035877 -0.028464 0.039473 0.826121 S O 8 -0.003979 -0.004887 0.004765 -0.013710 1.863271 PX O 8 0.012657 -0.004653 -0.006633 -0.012544 0.092233 1.384106 PY O 8 0.001099 -0.013814 0.006944 -0.026304 -0.217712 -0.143869 PZ O 8 -0.024176 0.008801 0.020671 0.013093 0.130846 -0.232569 S O 9 -0.002809 0.004389 0.005457 0.034687 0.028342 0.042731 PX O 9 0.014080 0.003256 -0.003463 0.030693 0.042137 0.023008 PY O 9 0.002205 0.003470 -0.000180 -0.074788 -0.000662 -0.035005 PZ O 9 -0.027795 0.000057 0.027507 -0.027247 -0.025844 -0.006251 S C 10 0.004375 0.003127 -0.003781 0.006324 0.074848 -0.340802 PX C 10 0.010511 0.008657 -0.010439 0.014076 0.242711 -0.594519 PY C 10 -0.000016 0.002366 -0.000875 0.007105 0.031096 -0.102915 PZ C 10 0.004126 0.004302 -0.003758 0.006877 0.120764 -0.364759 S C 11 0.002267 0.001062 -0.002713 -0.001449 0.012924 0.032046 PX C 11 0.001611 0.000860 -0.001695 -0.000156 0.001500 0.047313 PY C 11 0.000050 0.000260 0.000011 -0.003231 -0.024907 -0.044643 PZ C 11 -0.001703 -0.000701 0.002145 0.001908 -0.019831 0.010204 S H 12 0.000843 -0.002661 0.000671 -0.006414 -0.023435 0.011703 S H 13 -0.003736 0.000809 0.003398 0.001828 0.013044 -0.014214 S C 14 0.004371 -0.001010 -0.002136 -0.008333 -0.012744 0.010397 PX C 14 0.011005 -0.001754 -0.007477 -0.030071 -0.017256 -0.037808 PY C 14 -0.000057 0.001301 -0.000573 0.008448 0.014688 -0.021209 PZ C 14 0.003975 -0.001380 -0.002554 -0.013425 -0.008496 -0.006754 S H 15 -0.000883 -0.000036 0.000895 0.000783 -0.004278 0.020013 S H 16 0.002058 0.000552 -0.001845 -0.001969 0.017097 -0.067653 S H 17 0.001132 0.000274 0.000358 0.013623 0.012316 0.002736 S H 18 -0.002616 0.000353 0.004115 -0.000407 -0.003779 0.001844 PY O 8 PZ O 8 S O 9 PX O 9 PY O 9 PZ O 9 ------------------------------------------------------------------------------ PY O 8 1.389782 PZ O 8 0.122933 1.736504 S O 9 0.002085 -0.026101 1.862687 PX O 9 0.031193 -0.007433 0.089898 1.366867 PY O 9 0.192886 0.008655 0.223615 0.135148 1.387386 PZ O 9 -0.013811 -0.052480 0.123032 -0.227214 -0.119962 1.748724 S C 10 0.029458 -0.174597 -0.012656 0.010439 0.034614 0.018707 PX C 10 0.066180 -0.411074 -0.016427 -0.038030 0.010495 0.022248 PY C 10 0.134687 -0.038124 -0.015236 0.020570 0.021107 0.018344 PZ C 10 0.047612 -0.105296 -0.008559 -0.006977 0.016733 0.015241 S C 11 -0.028715 -0.021450 0.013787 0.030583 0.029003 -0.021268 PX C 11 -0.025468 0.001600 0.001234 0.045959 0.025268 0.002305 PY C 11 0.063877 0.040759 0.025980 0.043275 0.064174 -0.041275 PZ C 11 0.003923 0.016354 -0.019768 0.010570 -0.003282 0.015206 S H 12 -0.018048 -0.006680 0.012476 0.002234 0.005949 -0.014701 S H 13 -0.003596 0.086667 -0.004020 0.001631 0.003596 -0.002081 S C 14 -0.034573 0.019548 0.074584 -0.343963 -0.040690 -0.168018 PX C 14 -0.013330 0.023329 0.245150 -0.608712 -0.091707 -0.398961 PY C 14 0.020229 -0.018595 -0.024457 0.085088 0.136027 0.025678 PZ C 14 -0.017193 0.015722 0.116874 -0.357065 -0.058414 -0.091615 S H 15 -0.007624 0.009598 -0.004031 0.019317 0.008018 0.008474 S H 16 0.021280 -0.026275 0.016990 -0.067519 -0.023273 -0.025003 S H 17 -0.006105 -0.014316 -0.023547 0.012031 0.018939 -0.009148 S H 18 -0.003783 -0.002268 0.011882 -0.013343 0.004810 0.086582 S C 10 PX C 10 PY C 10 PZ C 10 S C 11 PX C 11 ------------------------------------------------------------------------------ S C 10 1.088928 PX C 10 -0.071280 0.836532 PY C 10 -0.056524 0.019126 1.042512 PZ C 10 -0.065712 -0.117006 -0.057522 1.056687 S C 11 0.220646 -0.228589 0.350079 0.103711 1.066703 PX C 11 0.263004 -0.144557 0.360050 0.114443 -0.047267 1.087269 PY C 11 -0.357169 0.370004 -0.438983 -0.155668 -0.001312 0.000062 PZ C 11 -0.098724 0.124104 -0.146189 0.040639 0.019919 0.028724 S H 12 0.527658 -0.307620 -0.696669 0.319777 -0.008056 -0.005336 S H 13 0.533762 0.156106 -0.041010 -0.810962 -0.006572 -0.012145 S C 14 0.003888 0.008006 0.008142 0.019217 0.221019 0.253929 PX C 14 0.008577 0.022237 0.030923 -0.000627 -0.218321 -0.123849 PY C 14 -0.007880 -0.029701 -0.005279 -0.012571 -0.356631 -0.352312 PZ C 14 0.019048 -0.001215 0.012399 0.001916 0.104122 0.110452 S H 15 0.011830 0.013208 0.011702 0.007813 0.504448 -0.164304 S H 16 -0.009791 -0.032736 -0.001767 -0.014156 0.512807 -0.711999 S H 17 0.030214 -0.040166 0.042506 0.000683 -0.007771 -0.004803 S H 18 -0.008047 0.016023 -0.006310 -0.001050 -0.006483 -0.011226 PY C 11 PZ C 11 S H 12 S H 13 S C 14 PX C 14 ------------------------------------------------------------------------------ PY C 11 1.031999 PZ C 11 0.000670 1.182131 S H 12 0.012230 0.000568 0.851144 S H 13 0.025244 0.020172 0.002157 0.871460 S C 14 0.364509 -0.098999 0.030117 -0.008190 1.088902 PX C 14 -0.359974 0.119217 -0.039146 0.016413 -0.073046 0.835968 PY C 14 -0.458641 0.149417 -0.043509 0.007013 0.053708 -0.023015 PZ C 14 0.159553 0.040037 0.000986 -0.001452 -0.063836 -0.115050 S H 15 -0.002499 0.823331 -0.014477 0.060696 0.011535 0.013041 S H 16 -0.009288 -0.433772 0.000297 -0.008677 -0.009851 -0.032989 S H 17 -0.011935 0.000359 -0.012043 0.003247 0.527013 -0.322255 S H 18 -0.025358 0.020141 0.003127 0.013618 0.533333 0.144387 PY C 14 PZ C 14 S H 15 S H 16 S H 17 S H 18 ------------------------------------------------------------------------------ PY C 14 1.041846 PZ C 14 0.053867 1.061181 S H 15 -0.011253 0.007166 0.829089 S H 16 0.001071 -0.013683 0.037496 0.841937 S H 17 0.686779 0.328088 -0.014864 0.000696 0.852016 S H 18 0.050927 -0.812819 0.060789 -0.009307 0.002242 0.871470 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.09309 0.87184 0.71516 0.94326 2 C 1.06486 0.97320 1.07628 1.20814 3 C 1.04026 1.12284 1.06048 1.17244 4 H 0.85259 5 H 0.85488 6 H 0.84747 7 H 0.82612 8 O 1.86327 1.38411 1.38978 1.73650 9 O 1.86269 1.36687 1.38739 1.74872 10 C 1.08893 0.83653 1.04251 1.05669 11 C 1.06670 1.08727 1.03200 1.18213 12 H 0.85114 13 H 0.87146 14 C 1.08890 0.83597 1.04185 1.06118 15 H 0.82909 16 H 0.84194 17 H 0.85202 18 H 0.87147 SIGMA-PI BOND-ORDER MATRIX S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 1 C 1 C 1 C 2 C 2 C 2 ------------------------------------------------------------------------------ S-SIGMA C 1 0.984344 P-SIGMA C 1 0.000000 1.769139 P-PI C 1 0.000000 0.000000 1.122367 S-SIGMA C 2 0.138490 0.199924 0.000001 0.986991 P-SIGMA C 2 0.332256 0.288280 0.000169 0.000000 1.940555 P-PI C 2 0.000315 0.000311 0.841362 0.000000 0.000000 0.996254 S-SIGMA C 3 0.000056 0.000149 0.000454 0.063493 0.180607 0.000081 P-SIGMA C 3 0.000578 0.000708 0.002672 0.247613 0.490506 0.000076 P-PI C 3 0.000123 0.000234 0.005158 0.000074 0.000067 0.026793 S-SIGMA H 4 0.000074 0.001126 0.007696 0.000117 0.000143 0.000104 S-SIGMA H 5 0.002230 0.001308 0.000412 0.000017 0.000307 0.000002 S-SIGMA H 6 0.000069 0.001193 0.006670 0.000259 0.000105 0.000112 S-SIGMA H 7 0.000176 0.001113 0.002898 0.327490 0.622737 0.000000 S-SIGMA O 8 0.009368 0.081918 0.000137 0.000112 0.000711 0.001435 P-SIGMA O 8 0.232393 0.534939 0.005969 0.001919 0.001612 0.004865 P-PI O 8 0.006621 0.010754 0.115006 0.001047 0.004265 0.044398 S-SIGMA O 9 0.009471 0.082631 0.000168 0.000021 0.000958 0.001320 P-SIGMA O 9 0.233755 0.533813 0.005983 0.000997 0.002643 0.004722 P-PI O 9 0.006677 0.010829 0.118888 0.000649 0.005136 0.047477 S-SIGMA C 10 0.001432 0.000712 0.000089 0.000248 0.000388 0.001299 P-SIGMA C 10 0.000501 0.001723 0.002221 0.002060 0.003122 0.007991 P-PI C 10 0.000800 0.000055 0.000269 0.000209 0.000438 0.001131 S-SIGMA C 11 0.000568 0.000429 0.000140 0.000006 0.000028 0.000391 P-SIGMA C 11 0.000133 0.000063 0.000026 0.000003 0.000000 0.000144 P-PI C 11 0.000324 0.000410 0.001005 0.000022 0.000059 0.000271 S-SIGMA H 12 0.002544 0.006977 0.000754 0.000083 0.000132 0.000004 S-SIGMA H 13 0.000037 0.000032 0.000326 0.000012 0.000279 0.000628 S-SIGMA C 14 0.001445 0.000717 0.000074 0.000213 0.000486 0.001219 P-SIGMA C 14 0.000496 0.001747 0.002365 0.001611 0.004026 0.007674 P-PI C 14 0.000787 0.000060 0.000246 0.000173 0.000482 0.001124 S-SIGMA H 15 0.000006 0.000055 0.000014 0.000004 0.000020 0.000040 S-SIGMA H 16 0.000029 0.000006 0.000001 0.000072 0.000121 0.000269 S-SIGMA H 17 0.002536 0.006900 0.000784 0.000043 0.000199 0.000008 S-SIGMA H 18 0.000052 0.000023 0.000410 0.000008 0.000275 0.000688 S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA S-SIGMA C 3 C 3 C 3 H 4 H 5 H 6 ------------------------------------------------------------------------------ S-SIGMA C 3 0.994727 P-SIGMA C 3 0.000000 2.900744 P-PI C 3 0.000000 0.000000 0.036787 S-SIGMA H 4 0.246871 0.715922 0.000727 0.978270 S-SIGMA H 5 0.253456 0.717177 0.001078 0.000793 0.978941 S-SIGMA H 6 0.246443 0.715816 0.000724 0.001323 0.000868 0.976734 S-SIGMA H 7 0.000003 0.000069 0.000124 0.001287 0.000810 0.001558 S-SIGMA O 8 0.000258 0.001086 0.000026 0.000016 0.000024 0.000023 P-SIGMA O 8 0.001377 0.004525 0.000222 0.000217 0.000122 0.000025 P-PI O 8 0.000382 0.001997 0.000213 0.000529 0.000168 0.000494 S-SIGMA O 9 0.000149 0.000111 0.000060 0.000008 0.000019 0.000030 P-SIGMA O 9 0.000177 0.000015 0.000267 0.000520 0.000010 0.000021 P-PI O 9 0.000274 0.000347 0.000469 0.000456 0.000013 0.000748 S-SIGMA C 10 0.000013 0.000067 0.000024 0.000019 0.000010 0.000014 P-SIGMA C 10 0.000203 0.000915 0.000217 0.000062 0.000086 0.000086 P-PI C 10 0.000023 0.000157 0.000049 0.000065 0.000013 0.000038 S-SIGMA C 11 0.000001 0.000001 0.000004 0.000005 0.000001 0.000007 P-SIGMA C 11 0.000000 0.000000 0.000003 0.000003 0.000001 0.000001 P-PI C 11 0.000002 0.000008 0.000007 0.000003 0.000001 0.000006 S-SIGMA H 12 0.000047 0.000167 0.000011 0.000001 0.000007 0.000000 S-SIGMA H 13 0.000000 0.000003 0.000003 0.000014 0.000001 0.000012 S-SIGMA C 14 0.000013 0.000025 0.000006 0.000019 0.000001 0.000005 P-SIGMA C 14 0.000134 0.000134 0.000041 0.000109 0.000004 0.000062 P-PI C 14 0.000042 0.000042 0.000018 0.000027 0.000003 0.000001 S-SIGMA H 15 0.000000 0.000001 0.000001 0.000001 0.000000 0.000001 S-SIGMA H 16 0.000000 0.000003 0.000006 0.000004 0.000000 0.000003 S-SIGMA H 17 0.000018 0.000006 0.000035 0.000001 0.000000 0.000000 S-SIGMA H 18 0.000000 0.000000 0.000004 0.000007 0.000000 0.000017 S-SIGMA S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA H 7 O 8 O 8 O 8 O 9 O 9 ------------------------------------------------------------------------------ S-SIGMA H 7 0.969766 S-SIGMA O 8 0.000188 0.181737 P-SIGMA O 8 0.000237 0.000000 1.649774 P-PI O 8 0.000783 0.000000 0.000000 0.255496 S-SIGMA O 9 0.001203 0.000803 0.000004 0.002508 0.182548 P-SIGMA O 9 0.005100 0.000001 0.037223 0.001237 0.000000 1.649403 P-PI O 9 0.002178 0.002443 0.001207 0.003380 0.000000 0.000000 S-SIGMA C 10 0.000040 0.005602 0.145249 0.002249 0.000160 0.001514 P-SIGMA C 10 0.000240 0.074087 0.651829 0.017299 0.000504 0.000878 P-PI C 10 0.000056 0.000373 0.004226 0.030050 0.000072 0.000350 S-SIGMA C 11 0.000002 0.000167 0.001502 0.000810 0.000190 0.001455 P-SIGMA C 11 0.000000 0.000111 0.006090 0.000912 0.000134 0.006073 P-PI C 11 0.000014 0.000905 0.000936 0.003073 0.000933 0.000863 S-SIGMA H 12 0.000041 0.000549 0.000000 0.000507 0.000156 0.000029 S-SIGMA H 13 0.000003 0.000170 0.004338 0.003388 0.000016 0.000005 S-SIGMA C 14 0.000069 0.000162 0.001519 0.000167 0.005563 0.145801 P-SIGMA C 14 0.001018 0.000508 0.000915 0.000767 0.073974 0.651127 P-PI C 14 0.000138 0.000077 0.000311 0.001952 0.000382 0.004589 S-SIGMA H 15 0.000001 0.000018 0.000316 0.000235 0.000016 0.000307 S-SIGMA H 16 0.000004 0.000292 0.005650 0.000070 0.000289 0.005668 S-SIGMA H 17 0.000186 0.000152 0.000032 0.000217 0.000554 0.000000 S-SIGMA H 18 0.000000 0.000014 0.000005 0.000017 0.000141 0.004262 P-PI S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA O 9 C 10 C 10 C 10 C 11 C 11 ------------------------------------------------------------------------------ P-PI O 9 0.263564 S-SIGMA C 10 0.000143 0.979498 P-SIGMA C 10 0.000694 0.000000 2.855269 P-PI C 10 0.001896 0.000000 0.000000 0.065665 S-SIGMA C 11 0.000774 0.048685 0.185319 0.000245 0.992918 P-SIGMA C 11 0.000909 0.206373 0.536715 0.000195 0.000000 2.902293 P-PI C 11 0.002959 0.000114 0.000459 0.018527 0.000000 0.000000 S-SIGMA H 12 0.000228 0.278423 0.681401 0.000834 0.000065 0.000170 S-SIGMA H 13 0.000015 0.284902 0.682433 0.001277 0.000043 0.001148 S-SIGMA C 14 0.002395 0.000015 0.000064 0.000435 0.048850 0.207024 P-SIGMA C 14 0.017902 0.000064 0.000028 0.001063 0.185419 0.536003 P-PI C 14 0.030196 0.000434 0.001087 0.000500 0.000272 0.000241 S-SIGMA H 15 0.000202 0.000140 0.000024 0.000348 0.254468 0.704255 S-SIGMA H 16 0.000058 0.000096 0.000755 0.000520 0.262971 0.694271 S-SIGMA H 17 0.000587 0.000913 0.002244 0.001177 0.000060 0.000158 S-SIGMA H 18 0.003436 0.000065 0.000021 0.000276 0.000042 0.001133 P-PI S-SIGMA S-SIGMA S-SIGMA P-SIGMA P-PI C 11 H 12 H 13 C 14 C 14 C 14 ------------------------------------------------------------------------------ P-PI C 11 0.051612 S-SIGMA H 12 0.000009 0.977842 S-SIGMA H 13 0.000044 0.000005 0.983477 S-SIGMA C 14 0.000123 0.000907 0.000067 0.979801 P-SIGMA C 14 0.000431 0.002247 0.000021 0.000000 2.855831 P-PI C 14 0.018517 0.001180 0.000300 0.000000 0.000000 0.066137 S-SIGMA H 15 0.000621 0.000210 0.003684 0.000133 0.000022 0.000326 S-SIGMA H 16 0.000916 0.000000 0.000075 0.000097 0.000757 0.000520 S-SIGMA H 17 0.000007 0.000145 0.000011 0.277742 0.682333 0.000823 S-SIGMA H 18 0.000041 0.000010 0.000185 0.284444 0.682830 0.001285 S-SIGMA S-SIGMA S-SIGMA S-SIGMA H 15 H 16 H 17 H 18 ------------------------------------------------------ S-SIGMA H 15 0.970790 S-SIGMA H 16 0.001406 0.975016 S-SIGMA H 17 0.000221 0.000000 0.978101 S-SIGMA H 18 0.003695 0.000087 0.000005 0.983480 BONDING CONTRIBUTION OF EACH M.O. 1.3948 0.9218 1.8197 1.7594 1.8185 1.8148 1.8933 1.5856 1.8628 1.6779 1.7956 1.5908 1.5643 1.7820 1.5377 1.8177 1.9079 1.7229 1.9075 1.5815 1.6177 0.6497 1.4119 -2.1365 -1.8334 -2.0796 -2.0223 -2.0203 -1.9676 -1.9027 -1.9537 -1.9529 -1.9496 -1.9805 -1.9760 -1.9691 -1.9466 -1.9340 -1.9742 -1.9780 -1.9459 -1.9131 (VALENCIES) BOND ORDERS 1 C (3.876) 2 C 1.801 9 O 1.002 8 O 0.997 12 H 0.010 17 H 0.010 3 C 0.010 2 C (3.924) 1 C 1.801 3 C 1.009 7 H 0.950 9 O 0.064 8 O 0.060 14 C 0.017 10 C 0.017 3 C (3.932) 2 C 1.009 5 H 0.972 4 H 0.964 6 H 0.963 1 C 0.010 8 O 0.010 4 H (0.978) 3 C 0.964 5 H (0.979) 3 C 0.972 6 H (0.977) 3 C 0.963 7 H (0.970) 2 C 0.950 8 O (2.087) 1 C 0.997 10 C 0.931 2 C 0.060 9 O 0.049 11 C 0.015 3 C 0.010 9 O (2.096) 1 C 1.002 14 C 0.932 2 C 0.064 8 O 0.049 11 C 0.014 10 C (3.900) 11 C 0.997 13 H 0.969 12 H 0.961 8 O 0.931 2 C 0.017 11 C (3.947) 14 C 0.997 10 C 0.997 15 H 0.959 16 H 0.958 8 O 0.015 9 O 0.014 12 H (0.978) 10 C 0.961 1 C 0.010 13 H (0.983) 10 C 0.969 14 C (3.902) 11 C 0.997 18 H 0.969 17 H 0.961 9 O 0.932 2 C 0.017 15 H (0.971) 11 C 0.959 16 H (0.975) 11 C 0.958 17 H (0.978) 14 C 0.961 1 C 0.010 18 H (0.983) 14 C 0.969 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -1.502 Tot: -1.502 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -2159.0862 EV ELECTRON-ELECTRON (TWO-ELECTRON) 923.9962 EV TOTAL OF ONE-CENTER TERMS -1235.0900 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -226.2324 EV EXCHANGE ENERGY -97.4756 EV EXCHANGE + RESONANCE ENERGY: -323.7080 EV ELECTRON-ELECTRON REPULSION 5049.4696 EV ELECTRON-NUCLEAR ATTRACTION -10182.8659 EV NUCLEAR-NUCLEAR REPULSION 5230.0600 EV TOTAL ELECTROSTATIC INTERACTION 96.6637 EV GRAND TOTAL OF TWO-CENTER TERMS -227.0443 EV --------------------------------------- ETOT (EONE + ETWO) -1462.1343 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.23 SECONDS == MOPAC DONE ==