******************************************************************************* ** 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: 352** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Wed Oct 28 22:47:03 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 1.22005200 * 0.0000000 * 0.0000000 * 1 0 0 3 C 1.47623000 * 120.1158460 * 0.0000000 * 1 2 0 4 H 1.08697800 * 119.3352970 * 179.9743770 * 1 2 3 5 C 1.34554600 * 120.2236550 * -179.9743770 * 3 1 2 6 H 1.08291100 * 118.2321840 * 0.0256230 * 3 1 2 7 C 1.49047600 * 125.0691970 * -179.9743770 * 5 3 1 8 H 1.08620200 * 118.4865220 * 0.0256230 * 5 3 1 9 C 1.34720500 * 125.0441500 * 0.0256230 * 7 5 3 10 H 1.08574800 * 116.3674810 * -179.9743770 * 7 5 3 11 C 1.50434700 * 120.9603230 * 179.9743770 * 9 7 5 12 H 1.08256600 * 121.3845890 * 0.0256230 * 9 7 5 13 H 1.11203600 * 112.2646840 * 0.0256230 * 11 9 7 14 H 1.10983000 * 109.5527660 * -120.3326450 * 11 9 7 15 H 1.10983000 * 109.5527660 * 120.3326510 * 11 9 7 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 O 1.2201 0.0000 0.0000 3 C -0.7407 1.2770 0.0000 4 H -0.5325 -0.9476 -0.0004 5 C -2.0862 1.2795 0.0005 6 H -0.1724 2.1988 -0.0004 7 C -2.9403 2.5010 0.0000 8 H -2.6061 0.3258 0.0014 9 C -2.4797 3.7670 -0.0015 10 H -4.0139 2.3387 0.0010 11 C -3.4273 4.9353 -0.0024 12 H -1.4184 3.9808 -0.0029 13 H -4.4920 4.6143 -0.0013 14 H -3.2514 5.5555 -0.9058 15 H -3.2508 5.5575 0.8995 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 = 15 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 19 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 51.655 HEAT: -9.839590 CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 38.810 HEAT: -10.97898 CYCLE: 3 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 30.848 HEAT: -11.27054 CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 27.455 HEAT: -11.37215 CYCLE: 5 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 23.336 HEAT: -11.46824 CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 19.224 HEAT: -11.53988 CYCLE: 7 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 14.197 HEAT: -11.61533 CYCLE: 8 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 11.027 HEAT: -11.69280 CYCLE: 9 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 10.533 HEAT: -11.75968 CYCLE: 10 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 7.914 HEAT: -11.79020 CYCLE: 11 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 6.004 HEAT: -11.83090 CYCLE: 12 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 4.068 HEAT: -11.85644 CYCLE: 13 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.781 HEAT: -11.87764 CYCLE: 14 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.097 HEAT: -11.88338 CYCLE: 15 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.450 HEAT: -11.89200 CYCLE: 16 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.226 HEAT: -11.89422 CYCLE: 17 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.300 HEAT: -11.89744 CYCLE: 18 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.710 HEAT: -11.89877 GRADIENT = 0.71002 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) Wed Oct 28 22:47:03 2020 No. of days remaining = 352 FINAL HEAT OF FORMATION = -11.89878 KCAL/MOL = -49.78448 KJ/MOL TOTAL ENERGY = -1139.22417 EV ELECTRONIC ENERGY = -4419.27552 EV POINT GROUP: Cs CORE-CORE REPULSION = 3280.05135 EV COSMO AREA = 150.56 SQUARE ANGSTROMS COSMO VOLUME = 136.16 CUBIC ANGSTROMS GRADIENT NORM = 0.71002 = 0.18333 PER ATOM IONIZATION POTENTIAL = 9.675422 EV HOMO LUMO ENERGIES (EV) = -9.675 -0.750 NO. OF FILLED LEVELS = 19 MOLECULAR WEIGHT = 96.1286 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 13 O 2 7.30611 H 8 H 15 3.84459 H 14 H 8 1.70519 SCF CALCULATIONS = 20 WALL-CLOCK TIME = 0.062 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 0.07512590 * 0.1273973 * 0.1590705 * 0 0 0 2 O 1.20935329 * -10.9333407 * -13.4744803 * 1 0 0 3 C 1.47267125 * 121.6996144 * 1.1141148 * 1 2 0 4 H 1.09901959 * 120.0576823 * 179.9971277 * 1 2 3 5 C 1.34256344 * 121.7579769 * -179.2651185 * 3 1 2 6 H 1.08900074 * 115.0447370 * 0.7697223 * 3 1 2 7 C 1.45319066 * 124.9700698 * -179.6407749 * 5 3 1 8 H 1.09684293 * 120.4795174 * 0.3340779 * 5 3 1 9 C 1.34251082 * 124.3999405 * 1.7067119 * 7 5 3 10 H 1.09228713 * 115.0876910 * -178.2362391 * 7 5 3 11 C 1.48573934 * 122.9591044 * -179.7417998 * 9 7 5 12 H 1.09194594 * 122.1413411 * 0.3914062 * 9 7 5 13 H 1.09859037 * 113.3767547 * 1.5868205 * 11 9 7 14 H 1.10181284 * 111.0818196 * -118.9435092 * 11 9 7 15 H 1.10161974 * 111.1718989 * 122.1967777 * 11 9 7 CARTESIAN COORDINATES 1 C 0.075125897 0.127397335 0.159070530 2 O 1.284479186 0.127397335 0.159070530 3 C -0.698712661 1.380367601 0.159070530 4 H -0.475341820 -0.823827850 0.159022843 5 C -2.041195517 1.381784498 0.173711809 6 H -0.101606893 2.290978195 0.145816622 7 C -2.872951865 2.573381429 0.167290939 8 H -2.598381993 0.437176056 0.191671290 9 C -2.399586917 3.828487478 0.112795545 10 H -3.948421726 2.387732328 0.211902146 11 C -3.280099222 5.025199170 0.113569278 12 H -1.330403889 4.044426153 0.062158741 13 H -4.348275580 4.780380247 0.190794661 14 H -3.150296390 5.613343669 -0.809051346 15 H -3.041171771 5.694413687 0.955371901 Empirical Formula: C6 H8 O = 15 atoms MOLECULAR POINT GROUP : Cs EIGENVECTORS Root No. 11 12 13 14 15 16 17 18 10 a' 11 a' 2 a" 12 a' 13 a' 14 a' 3 a" 15 a' -14.643 -14.354 -14.186 -13.550 -12.805 -12.466 -12.035 -10.116 S C 1 0.0334 0.0457 0.0026 0.0003 0.0894 -0.0003 0.0008 0.0213 Px C 1 0.1212 -0.3929 -0.0119 0.1348 -0.1469 0.0463 -0.0030 -0.0141 Py C 1 0.2707 0.0707 0.0054 0.1058 0.1089 0.0493 -0.0014 -0.2263 Pz C 1 0.0029 -0.0203 0.5647 -0.0105 -0.0014 -0.0066 -0.1309 -0.0000 S O 2 -0.1176 0.3067 0.0086 -0.0977 0.0714 -0.0281 0.0015 0.0005 Px O 2 -0.2209 0.5270 0.0146 -0.2273 0.1329 -0.0936 0.0053 0.0179 Py O 2 0.2700 0.0820 0.0060 0.0980 0.2079 0.0484 0.0006 0.8305 Pz O 2 0.0034 -0.0246 0.7098 -0.0154 -0.0026 -0.0139 -0.3358 0.0017 S C 3 -0.1340 0.0119 -0.0002 -0.0042 -0.0442 0.0068 -0.0030 -0.1266 Px C 3 -0.0427 0.1153 0.0017 -0.3160 -0.0369 -0.2428 0.0145 -0.1466 Py C 3 -0.2753 -0.2692 -0.0122 -0.1837 -0.2016 -0.1471 0.0062 0.3081 Pz C 3 0.0025 -0.0142 0.3066 0.0021 0.0030 0.0129 0.3933 -0.0035 S H 4 -0.1971 0.1409 0.0026 -0.1405 0.0373 -0.0678 0.0037 0.3127 S C 5 0.0750 -0.1114 -0.0052 -0.0018 0.0512 -0.0520 0.0015 0.0110 Px C 5 -0.0525 -0.0574 0.0059 0.3104 -0.0434 0.2489 -0.0046 0.0560 Py C 5 -0.0574 0.0571 0.0090 0.1185 0.4635 0.0645 -0.0017 -0.0551 Pz C 5 -0.0019 -0.0114 0.2032 -0.0049 -0.0019 0.0126 0.5344 -0.0019 S H 6 -0.2448 -0.0948 -0.0089 -0.2537 -0.1861 -0.1711 0.0050 0.0848 S C 7 -0.0269 0.1145 0.0065 0.1039 0.0182 0.0051 -0.0013 -0.0325 Px C 7 0.3924 0.0420 0.0033 -0.1119 0.2465 -0.3358 0.0304 -0.0705 Py C 7 0.1879 0.0089 0.0025 0.0700 -0.3378 -0.1665 0.0243 0.0652 Pz C 7 -0.0152 -0.0056 0.0614 0.0056 0.0089 0.0312 0.5022 0.0006 S H 8 0.0832 -0.0750 -0.0085 -0.2123 -0.2786 -0.1875 0.0119 0.0466 S C 9 0.0223 -0.0426 -0.0020 -0.0481 -0.0006 -0.0048 0.0028 -0.0064 Px C 9 0.0521 0.2204 0.0096 -0.1280 -0.1727 0.4305 0.0049 -0.0034 Py C 9 -0.3391 -0.2045 -0.0103 -0.0214 0.2992 0.1185 -0.0023 -0.0128 Pz C 9 0.0201 -0.0011 -0.0155 0.0065 0.0025 -0.0148 0.2940 0.0007 S H 10 -0.3045 0.0328 0.0026 0.1177 -0.1373 0.3057 -0.0122 0.0317 S C 11 0.0110 -0.0167 -0.0011 -0.0021 0.0655 -0.0484 0.0000 -0.0074 Px C 11 -0.3248 0.0071 -0.0014 0.4297 0.0734 -0.3449 -0.0049 -0.0013 Py C 11 0.1046 0.3881 0.0170 0.2770 -0.3857 -0.0304 -0.0005 0.0215 Pz C 11 0.0426 0.0016 -0.1477 -0.0283 0.0050 0.0074 -0.2192 -0.0008 S H 12 -0.0240 0.0940 0.0038 -0.1421 -0.1086 0.3568 -0.0065 0.0049 S H 13 0.2030 -0.0739 -0.0096 -0.3546 0.0426 0.2560 -0.0089 -0.0064 S H 14 -0.0053 0.1396 0.0947 0.1619 -0.1175 -0.0758 0.1484 0.0057 S H 15 0.0254 0.1623 -0.0745 0.1750 -0.1277 -0.0951 -0.1373 0.0060 Root No. 19 20 21 22 23 24 25 26 4 a" 5 a" 6 a" 7 a" 16 a' 17 a' 18 a' 19 a' -9.675 -0.750 0.914 1.830 3.453 3.945 4.528 4.739 S C 1 0.0007 0.0003 0.0000 -0.0000 0.3220 -0.3245 -0.0247 -0.3172 Px C 1 -0.0008 -0.0006 0.0001 -0.0011 -0.1724 0.1670 0.2423 0.0085 Py C 1 -0.0012 0.0007 0.0001 -0.0002 0.2751 -0.2406 0.0816 0.0430 Pz C 1 0.0047 -0.3495 0.5313 0.5022 0.0000 -0.0000 0.0015 -0.0002 S O 2 0.0002 0.0002 -0.0001 0.0004 0.0081 -0.0062 -0.0719 0.0396 Px O 2 0.0015 -0.0005 0.0001 -0.0013 0.0736 -0.0746 0.1540 -0.1649 Py O 2 0.0022 -0.0002 -0.0001 0.0003 -0.0856 0.0740 -0.0255 -0.0029 Pz O 2 -0.2353 0.3148 -0.3636 -0.2960 0.0000 -0.0000 -0.0006 0.0001 S C 3 0.0009 -0.0007 -0.0011 0.0012 -0.1512 0.2051 -0.0778 0.1936 Px C 3 0.0037 -0.0040 0.0013 -0.0076 -0.1985 0.1705 0.3694 0.0056 Py C 3 0.0050 -0.0034 -0.0002 -0.0036 0.3276 -0.3385 0.0491 -0.1601 Pz C 3 0.5350 -0.4534 -0.0781 -0.4950 0.0005 0.0007 -0.0065 0.0018 S H 4 0.0022 -0.0009 0.0000 -0.0013 -0.1275 0.1572 0.1925 0.2844 S C 5 0.0000 0.0012 0.0001 -0.0012 0.1585 0.1069 0.0918 0.1333 Px C 5 0.0050 0.0057 -0.0027 0.0034 -0.2031 -0.0810 0.3545 -0.2815 Py C 5 0.0073 0.0070 -0.0019 0.0058 0.3243 0.0528 0.2105 0.3854 Pz C 5 0.3283 0.5286 -0.2089 0.4764 -0.0028 0.0002 -0.0033 -0.0018 S H 6 -0.0003 -0.0013 0.0010 0.0008 -0.0851 0.0476 -0.2288 -0.0551 S C 7 0.0003 -0.0010 -0.0003 -0.0003 -0.1682 0.0271 0.0362 -0.2064 Px C 7 -0.0145 0.0091 0.0188 -0.0132 -0.2291 -0.0704 0.1996 -0.2812 Py C 7 -0.0146 0.0080 0.0162 -0.0114 0.3155 0.0383 0.2618 0.3286 Pz C 7 -0.4862 0.2423 0.5208 -0.3518 -0.0023 0.0014 -0.0183 0.0003 S H 8 -0.0037 0.0017 0.0027 -0.0015 0.0900 -0.1084 0.3124 0.0744 S C 9 0.0005 0.0011 -0.0008 0.0013 0.0975 0.2274 -0.0747 -0.2231 Px C 9 -0.0213 -0.0202 -0.0206 0.0090 -0.1729 -0.2903 0.1963 0.1439 Py C 9 -0.0152 -0.0153 -0.0137 0.0050 0.2377 0.3373 0.2556 -0.2106 Pz C 9 -0.5071 -0.4726 -0.5013 0.2463 0.0012 0.0023 -0.0137 0.0007 S H 10 -0.0028 -0.0029 0.0005 -0.0026 -0.0656 -0.1158 0.2557 -0.0704 S C 11 0.0004 -0.0003 -0.0002 0.0001 -0.1186 -0.1552 0.0000 0.0547 Px C 11 0.0066 0.0011 0.0007 -0.0002 -0.1823 -0.2864 0.1146 0.1434 Py C 11 0.0040 0.0016 0.0007 -0.0001 0.2596 0.3938 0.1042 -0.2669 Pz C 11 0.1596 0.0341 0.0155 0.0003 -0.0009 -0.0009 -0.0079 0.0029 S H 12 -0.0009 0.0003 0.0007 -0.0001 0.0726 0.0639 -0.1921 0.0956 S H 13 0.0038 0.0019 0.0024 -0.0016 -0.0444 -0.0822 0.1680 0.0228 S H 14 -0.1250 -0.0702 -0.0777 0.0411 -0.0387 -0.0726 -0.0954 0.0905 S H 15 0.1208 0.0682 0.0751 -0.0393 -0.0380 -0.0712 -0.1039 0.0913 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C 0.339276 3.6607 1.13270 2.52803 2 O -0.432693 6.4327 1.87974 4.55295 3 C -0.321883 4.3219 1.09967 3.22221 4 H 0.105391 0.8946 0.89461 5 C -0.048482 4.0485 1.09248 2.95600 6 H 0.176087 0.8239 0.82391 7 C -0.241583 4.2416 1.07821 3.16337 8 H 0.144585 0.8554 0.85541 9 C -0.046355 4.0464 1.09581 2.95054 10 H 0.155070 0.8449 0.84493 11 C -0.462034 4.4620 1.04935 3.41268 12 H 0.148164 0.8518 0.85184 13 H 0.156200 0.8438 0.84380 14 H 0.164277 0.8357 0.83572 15 H 0.163981 0.8360 0.83602 DIPOLE X Y Z TOTAL POINT-CHG. -4.006 1.478 -0.033 4.271 HYBRID 0.115 0.181 0.000 0.215 SUM -3.891 1.659 -0.033 4.230 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S O 2 PX O 2 ------------------------------------------------------------------------------ S C 1 1.132696 PX C 1 -0.102803 0.865869 PY C 1 -0.058974 0.036689 0.975477 PZ C 1 0.000129 -0.000071 0.000178 0.686683 S O 2 0.143145 0.346017 0.000698 0.000002 1.879738 PX O 2 -0.528084 -0.742608 -0.022314 0.000197 0.287120 1.263946 PY O 2 0.039412 -0.020721 0.271715 -0.000260 -0.000239 0.012826 PZ O 2 -0.000211 0.000103 -0.000368 0.903663 -0.000014 -0.000097 S C 3 0.280393 -0.213718 0.395126 0.000018 0.018185 0.045212 PX C 3 0.246072 -0.090523 0.322336 0.001237 0.001862 0.040522 PY C 3 -0.409283 0.316010 -0.462894 0.000463 -0.038259 -0.039943 PZ C 3 0.000793 -0.000074 0.001241 0.263273 -0.000030 0.000047 S H 4 0.596307 -0.377528 -0.664453 -0.000029 0.035935 0.080616 S C 5 -0.024810 0.005145 -0.000453 0.000376 0.008843 -0.041425 PX C 5 -0.009323 -0.012653 -0.010065 0.001825 0.012984 -0.043770 PY C 5 0.020388 0.004466 -0.002839 0.001141 -0.003461 0.005880 PZ C 5 0.000282 0.000276 -0.000182 0.112978 -0.000372 0.001631 S H 6 0.007429 0.021970 0.002373 -0.001096 -0.006954 0.031090 S C 7 0.030749 -0.021054 0.031395 0.000009 0.001557 0.009618 PX C 7 0.031737 -0.018539 0.031864 -0.000616 0.000591 0.011252 PY C 7 -0.036254 0.023561 -0.037362 -0.000674 -0.001443 -0.012771 PZ C 7 0.000201 -0.000258 0.000119 -0.030673 0.000067 -0.000100 S H 8 -0.025053 0.011906 -0.028344 -0.000074 -0.000872 -0.007068 S C 9 0.002436 -0.002764 0.005615 0.000354 0.000453 -0.000101 PX C 9 0.003845 -0.004092 0.004081 -0.001723 0.000820 -0.000987 PY C 9 0.000573 0.000051 -0.001267 -0.001671 0.000097 -0.001027 PZ C 9 -0.000052 -0.000040 0.000407 -0.045100 0.000020 -0.000082 S H 10 -0.006722 0.002677 -0.007688 -0.000544 0.000863 -0.005888 S C 11 0.002456 -0.001284 0.002061 -0.000038 -0.000011 0.001276 PX C 11 0.001507 -0.000714 0.001189 0.000227 -0.000008 0.000901 PY C 11 -0.003818 0.002011 -0.003149 0.000338 -0.000014 -0.001834 PZ C 11 0.000053 -0.000018 0.000011 0.007621 -0.000006 0.000045 S H 12 -0.001704 0.000270 -0.003151 -0.000014 0.000074 -0.001231 S H 13 0.001027 -0.000792 0.001012 0.000221 0.000112 0.000053 S H 14 -0.000421 0.000224 -0.000254 -0.007181 -0.000014 -0.000066 S H 15 -0.000512 0.000319 -0.000455 0.007007 -0.000035 -0.000033 PY O 2 PZ O 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY O 2 1.926768 PZ O 2 0.000226 1.362241 S C 3 -0.124403 0.000213 1.099675 PX C 3 -0.078790 -0.000166 0.057717 1.028315 PY C 3 0.137150 0.000218 0.033012 0.043249 1.107577 PZ C 3 -0.000204 -0.064351 -0.001026 0.000359 -0.000780 1.086315 S H 4 0.153217 0.000126 -0.047446 -0.042589 0.094013 -0.000558 S C 5 0.012911 -0.000796 0.338001 -0.498605 0.003994 0.005694 PX C 5 0.014893 -0.002909 0.503142 -0.611928 -0.003452 0.016177 PY C 5 0.006823 -0.002331 0.008427 -0.019807 0.130790 0.010008 PZ C 5 -0.000463 -0.202685 -0.005844 0.017307 0.006502 0.918332 S H 6 -0.001707 0.001330 0.561051 0.428860 0.674276 -0.010064 S C 7 -0.012499 0.000174 -0.005146 -0.001563 -0.013112 -0.000221 PX C 7 -0.012342 0.000208 -0.019278 0.014459 0.002428 -0.000034 PY C 7 0.015891 0.000175 0.006369 -0.009907 0.011332 -0.000681 PZ C 7 0.000042 0.017879 0.000065 -0.001598 -0.000895 -0.047384 S H 8 0.011287 0.000028 -0.001555 0.026928 0.008585 -0.000132 S C 9 -0.002129 -0.000499 -0.023930 0.001933 -0.018742 0.001737 PX C 9 -0.001041 0.003260 -0.015350 -0.017177 -0.018349 -0.011098 PY C 9 0.001470 0.002855 0.007088 -0.015710 -0.003852 -0.009419 PZ C 9 -0.000242 0.078889 -0.001270 0.000572 -0.001326 -0.262931 S H 10 0.003932 0.000876 0.038282 -0.048569 0.000441 -0.002988 S C 11 -0.001050 0.000062 0.002622 0.002082 0.003387 -0.000168 PX C 11 -0.000701 -0.000316 0.005062 0.000593 0.003578 0.001040 PY C 11 0.001564 -0.000470 -0.004821 -0.001386 -0.005174 0.001405 PZ C 11 -0.000008 -0.010415 0.000050 0.000147 0.000217 0.032010 S H 12 0.001214 0.000081 0.003851 -0.007037 0.012061 -0.000957 S H 13 -0.000309 -0.000323 -0.001719 -0.002220 -0.002258 0.000992 S H 14 0.000022 0.011618 -0.000248 0.000983 0.000005 -0.036700 S H 15 0.000105 -0.011342 0.000230 0.001242 0.000700 0.035826 S H 4 S C 5 PX C 5 PY C 5 PZ C 5 S H 6 ------------------------------------------------------------------------------ S H 4 0.894609 S C 5 -0.008661 1.092483 PX C 5 -0.008419 -0.035982 1.003273 PY C 5 -0.004366 -0.054862 0.042397 1.053092 PZ C 5 0.001236 0.000706 -0.001695 -0.002330 0.899635 S H 6 0.063194 0.006544 -0.007645 -0.000113 0.000776 0.823913 S C 7 -0.005387 0.280487 -0.251776 0.404492 -0.002025 -0.021040 PX C 7 -0.004461 0.292646 -0.158699 0.375961 0.003640 -0.018908 PY C 7 0.006775 -0.376317 0.331386 -0.420931 0.007653 0.023910 PZ C 7 -0.000161 0.000625 0.002702 0.005269 0.297529 -0.000356 S H 8 0.028900 0.558573 -0.407409 -0.697116 0.013039 0.081442 S C 9 -0.003145 -0.006927 -0.000439 -0.019833 0.000327 0.001708 PX C 9 -0.003881 -0.010892 0.005666 0.007062 0.002614 0.007528 PY C 9 -0.000750 0.000523 -0.006716 0.008441 0.002830 -0.008931 PZ C 9 -0.000295 0.001050 -0.000528 -0.000744 0.054012 0.000465 S H 10 0.000172 -0.013566 0.001189 -0.007120 0.001804 0.006725 S C 11 0.000179 0.026724 -0.018999 0.035165 -0.000448 -0.001381 PX C 11 0.000437 0.020924 -0.015257 0.029276 -0.001093 -0.002308 PY C 11 -0.000147 -0.039808 0.029596 -0.051328 -0.000194 0.001726 PZ C 11 0.000031 0.000311 -0.000516 0.000177 -0.019509 0.000047 S H 12 0.000660 -0.021818 0.016451 -0.025231 0.000450 0.041044 S H 13 -0.000612 0.003212 -0.002378 0.006067 -0.000318 0.000044 S H 14 0.000100 -0.002165 0.002013 -0.003351 0.011740 0.000429 S H 15 0.000256 -0.002617 0.002229 -0.003884 -0.011514 0.000469 S C 7 PX C 7 PY C 7 PZ C 7 S H 8 S C 9 ------------------------------------------------------------------------------ S C 7 1.078214 PX C 7 -0.065744 1.089179 PY C 7 -0.014214 0.024680 0.986908 PZ C 7 0.002500 -0.001149 0.001858 1.087283 S H 8 -0.015479 -0.008150 0.010466 -0.000659 0.855415 S C 9 0.336596 0.184411 0.467530 -0.019820 0.038857 1.095813 PX C 9 -0.178691 0.028058 -0.253653 0.043710 -0.017186 0.067967 PY C 9 -0.467097 -0.255787 -0.508158 0.051077 -0.044649 0.016410 PZ C 9 0.019756 0.041072 0.053019 0.931515 0.005391 -0.002691 S H 10 0.559990 -0.792791 -0.138298 0.033074 -0.021691 0.005481 S C 11 -0.016157 0.013772 -0.005327 -0.000440 -0.005565 0.247973 PX C 11 0.011020 -0.004792 -0.006041 -0.003132 -0.006103 0.279530 PY C 11 0.028190 0.005265 0.015417 -0.002986 0.010270 -0.398409 PZ C 11 -0.001329 -0.002641 -0.002656 -0.082472 -0.000377 0.000482 S H 12 -0.001691 -0.013700 -0.023315 0.001004 0.005486 0.564009 S H 13 -0.020380 -0.012459 -0.021314 -0.001764 -0.003342 0.013107 S H 14 0.023012 0.013783 0.027300 0.099847 0.003344 0.004286 S H 15 0.024886 0.006689 0.022870 -0.098904 0.002696 0.003669 PX C 9 PY C 9 PZ C 9 S H 10 S C 11 PX C 11 ------------------------------------------------------------------------------ PX C 9 1.069860 PY C 9 0.024212 0.974057 PZ C 9 -0.007595 -0.003676 0.906625 S H 10 0.004066 0.011035 -0.001300 0.844930 S C 11 -0.272541 0.338916 0.000906 -0.021474 1.049352 PX C 11 -0.200757 0.364377 0.004658 -0.020048 -0.025412 1.139579 PY C 11 0.394589 -0.423462 0.002068 0.027130 0.033220 0.070658 PZ C 11 0.003431 0.003271 0.176658 -0.000040 0.000340 -0.000395 S H 12 0.786681 0.155068 -0.036365 0.081604 -0.011506 -0.023131 S H 13 -0.000396 0.002679 0.001453 0.020775 0.498816 -0.815917 S H 14 -0.008194 0.009630 -0.054221 0.002571 0.496209 0.118216 S H 15 -0.003618 0.012995 0.052449 0.002910 0.496674 0.202993 PY C 11 PZ C 11 S H 12 S H 13 S H 14 S H 15 ------------------------------------------------------------------------------ PY C 11 1.093670 PZ C 11 -0.000517 1.179433 S H 12 0.012628 0.000465 0.851836 S H 13 -0.221420 0.060292 0.063428 0.843800 S H 14 0.434291 -0.710389 -0.007182 0.036694 0.835723 S H 15 0.496470 0.647993 -0.009181 0.036191 0.043504 0.836019 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.13270 0.86587 0.97548 0.68668 2 O 1.87974 1.26395 1.92677 1.36224 3 C 1.09967 1.02832 1.10758 1.08632 4 H 0.89461 5 C 1.09248 1.00327 1.05309 0.89963 6 H 0.82391 7 C 1.07821 1.08918 0.98691 1.08728 8 H 0.85541 9 C 1.09581 1.06986 0.97406 0.90663 10 H 0.84493 11 C 1.04935 1.13958 1.09367 1.17943 12 H 0.85184 13 H 0.84380 14 H 0.83572 15 H 0.83602 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 0.968345 P-SIGMA C 1 0.000000 1.878518 P-PI C 1 0.000000 0.000000 0.987983 S-SIGMA O 2 0.020491 0.119727 0.000000 0.143622 P-SIGMA O 2 0.278873 0.551466 0.000498 0.000000 0.885070 P-PI O 2 0.001553 0.000429 0.890436 0.000000 0.000000 0.972379 S-SIGMA C 3 0.078620 0.201135 0.000665 0.000331 0.010956 0.006565 P-SIGMA C 3 0.228032 0.416625 0.000714 0.000484 0.014812 0.007841 P-PI C 3 0.000033 0.000417 0.077788 0.000983 0.002470 0.007274 S-SIGMA H 4 0.355582 0.583988 0.000037 0.001291 0.020671 0.009303 S-SIGMA C 5 0.000616 0.000022 0.000005 0.000078 0.001876 0.000007 P-SIGMA C 5 0.000339 0.000059 0.000167 0.000179 0.001965 0.000021 P-PI C 5 0.000163 0.000003 0.012830 0.000002 0.000185 0.041146 S-SIGMA H 6 0.000055 0.000000 0.000489 0.000048 0.000332 0.000639 S-SIGMA C 7 0.000946 0.001314 0.000115 0.000002 0.000214 0.000035 P-SIGMA C 7 0.002263 0.002857 0.000343 0.000002 0.000549 0.000063 P-PI C 7 0.000058 0.000104 0.000948 0.000001 0.000070 0.000334 S-SIGMA H 8 0.000628 0.000228 0.000717 0.000001 0.000063 0.000114 S-SIGMA C 9 0.000006 0.000038 0.000001 0.000000 0.000002 0.000003 P-SIGMA C 9 0.000003 0.000016 0.000000 0.000000 0.000002 0.000002 P-PI C 9 0.000012 0.000018 0.002041 0.000000 0.000002 0.006241 S-SIGMA H 10 0.000045 0.000037 0.000029 0.000001 0.000049 0.000002 S-SIGMA C 11 0.000006 0.000006 0.000000 0.000000 0.000003 0.000000 P-SIGMA C 11 0.000016 0.000015 0.000000 0.000000 0.000006 0.000000 P-PI C 11 0.000001 0.000001 0.000058 0.000000 0.000001 0.000109 S-SIGMA H 12 0.000003 0.000009 0.000001 0.000000 0.000003 0.000000 S-SIGMA H 13 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 14 0.000000 0.000001 0.000051 0.000000 0.000002 0.000133 S-SIGMA H 15 0.000000 0.000000 0.000049 0.000000 0.000001 0.000127 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 0.985643 P-SIGMA C 3 0.000000 1.944262 P-PI C 3 0.000000 0.000000 1.027749 S-SIGMA H 4 0.002251 0.009570 0.001082 0.988893 S-SIGMA C 5 0.114245 0.248643 0.000012 0.000075 0.987142 P-SIGMA C 5 0.253177 0.374649 0.000019 0.000002 0.000000 1.961531 P-PI C 5 0.000080 0.000429 0.860907 0.000090 0.000000 0.000000 S-SIGMA H 6 0.314778 0.638547 0.000123 0.003993 0.000043 0.000049 S-SIGMA C 7 0.000026 0.000024 0.000150 0.000029 0.078673 0.226381 P-SIGMA C 7 0.000399 0.000285 0.000030 0.000066 0.226651 0.444917 P-PI C 7 0.000014 0.000048 0.002327 0.000000 0.000606 0.000448 S-SIGMA H 8 0.000002 0.000780 0.000018 0.000835 0.312004 0.652113 S-SIGMA C 9 0.000573 0.000273 0.000085 0.000010 0.000048 0.000383 P-SIGMA C 9 0.000213 0.000060 0.000010 0.000001 0.000004 0.000069 P-PI C 9 0.000074 0.000008 0.070161 0.000015 0.000116 0.000058 S-SIGMA H 10 0.001466 0.002159 0.000209 0.000000 0.000184 0.000019 S-SIGMA C 11 0.000007 0.000002 0.000013 0.000000 0.000714 0.001553 P-SIGMA C 11 0.000047 0.000018 0.000023 0.000000 0.001974 0.004294 P-PI C 11 0.000002 0.000000 0.001028 0.000000 0.000049 0.000149 S-SIGMA H 12 0.000015 0.000179 0.000017 0.000000 0.000476 0.000405 S-SIGMA H 13 0.000003 0.000000 0.000011 0.000000 0.000010 0.000040 S-SIGMA H 14 0.000000 0.000044 0.001304 0.000000 0.000005 0.000039 S-SIGMA H 15 0.000000 0.000033 0.001252 0.000000 0.000007 0.000039 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 1.017650 S-SIGMA H 6 0.000010 0.968993 S-SIGMA C 7 0.000628 0.000443 0.989352 P-SIGMA C 7 0.000550 0.000451 0.000000 1.957350 P-PI C 7 0.096248 0.000479 0.000000 0.000000 1.021149 S-SIGMA H 8 0.000011 0.006633 0.000240 0.000131 0.000046 0.979095 S-SIGMA C 9 0.000011 0.000003 0.113297 0.252927 0.000058 0.001510 P-SIGMA C 9 0.000041 0.000126 0.250494 0.374810 0.000259 0.002088 P-PI C 9 0.002963 0.000011 0.000006 0.000200 0.890247 0.000230 S-SIGMA H 10 0.000037 0.000045 0.313589 0.648735 0.000002 0.000470 S-SIGMA C 11 0.000044 0.000002 0.000261 0.000056 0.000162 0.000031 P-SIGMA C 11 0.000157 0.000008 0.000677 0.000227 0.000074 0.000122 P-PI C 11 0.000383 0.000000 0.000240 0.000007 0.006851 0.000021 S-SIGMA H 12 0.000502 0.001685 0.000003 0.000677 0.000055 0.000030 S-SIGMA H 13 0.000002 0.000000 0.000415 0.000117 0.000496 0.000011 S-SIGMA H 14 0.000114 0.000000 0.000530 0.000033 0.010872 0.000011 S-SIGMA H 15 0.000114 0.000000 0.000619 0.000006 0.010344 0.000007 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 0.985924 P-SIGMA C 9 0.000000 1.964269 P-PI C 9 0.000000 0.000000 1.015248 S-SIGMA H 10 0.000030 0.000111 0.000029 0.975953 S-SIGMA C 11 0.061490 0.188795 0.000349 0.000461 0.995815 P-SIGMA C 11 0.236746 0.500609 0.000472 0.000456 0.000000 2.877435 P-PI C 11 0.000121 0.000073 0.038197 0.000682 0.000000 0.000000 S-SIGMA H 12 0.318106 0.644221 0.000015 0.006659 0.000132 0.000694 S-SIGMA H 13 0.000172 0.000003 0.000007 0.000432 0.248818 0.717257 S-SIGMA H 14 0.000018 0.001169 0.001931 0.000007 0.246223 0.706618 S-SIGMA H 15 0.000013 0.001088 0.001845 0.000008 0.246685 0.706923 P-PI S-SIGMA S-SIGMA S-SIGMA S-SIGMA C 11 H 12 H 13 H 14 H 15 ------------------------------------------------------------------ P-PI C 11 0.050377 S-SIGMA H 12 0.000001 0.978047 S-SIGMA H 13 0.001126 0.004023 0.975602 S-SIGMA H 14 0.000618 0.000052 0.001346 0.973013 S-SIGMA H 15 0.000660 0.000084 0.001310 0.001893 0.973110 BONDING CONTRIBUTION OF EACH M.O. 1.3210 1.9114 1.9015 1.8309 1.7933 1.7424 1.8731 1.8028 1.8188 1.9362 1.7831 1.5133 1.8227 1.8829 1.9091 1.9899 1.9278 0.7293 1.9399 -1.9401 -1.9076 -1.9113 -2.0288 -2.0384 -1.9352 -2.0202 -1.9663 -1.9836 -1.9549 -1.9600 -1.9681 -1.9836 -1.9809 -1.9835 -1.9638 -1.9033 (VALENCIES) BOND ORDERS 1 C (3.835) 2 O 1.863 3 C 1.004 4 H 0.940 5 C 0.014 2 O (2.001) 1 C 1.863 3 C 0.052 5 C 0.045 4 H 0.031 3 C (3.958) 5 C 1.852 1 C 1.004 6 H 0.953 9 C 0.071 2 O 0.052 4 H 0.013 4 H (0.989) 1 C 0.940 2 O 0.031 3 C 0.013 5 C (3.966) 3 C 1.852 7 C 1.075 8 H 0.964 2 O 0.045 1 C 0.014 6 H (0.969) 3 C 0.953 7 C (3.968) 9 C 1.882 5 C 1.075 10 H 0.962 14 H 0.011 15 H 0.011 8 H (0.979) 5 C 0.964 9 C (3.965) 7 C 1.882 11 C 1.027 12 H 0.962 3 C 0.071 10 H (0.976) 7 C 0.962 11 C (3.924) 9 C 1.027 13 H 0.967 15 H 0.954 14 H 0.953 12 H (0.978) 9 C 0.962 13 H (0.976) 11 C 0.967 14 H (0.973) 11 C 0.953 7 C 0.011 15 H (0.973) 11 C 0.954 7 C 0.011 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -1.124 Tot: -1.124 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -1647.5857 EV ELECTRON-ELECTRON (TWO-ELECTRON) 709.1419 EV TOTAL OF ONE-CENTER TERMS -938.4438 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -195.9637 EV EXCHANGE ENERGY -86.4395 EV EXCHANGE + RESONANCE ENERGY: -282.4033 EV ELECTRON-ELECTRON REPULSION 3125.7051 EV ELECTRON-NUCLEAR ATTRACTION -6324.1335 EV NUCLEAR-NUCLEAR REPULSION 3280.0514 EV TOTAL ELECTROSTATIC INTERACTION 81.6229 EV GRAND TOTAL OF TWO-CENTER TERMS -200.7804 EV --------------------------------------- ETOT (EONE + ETWO) -1139.2242 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.07 SECONDS == MOPAC DONE ==