******************************************************************************* ** 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 09:29:21 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 1.33740200 * 0.0000000 * 0.0000000 * 1 0 0 3 C 1.48357300 * 121.7844240 * 0.0000000 * 2 1 0 4 C 1.34277700 * 120.4577070 * -179.9743770 * 3 2 1 5 C 1.47717900 * 121.8965040 * -179.9743770 * 4 3 2 6 O 1.21881900 * 119.8638500 * 179.9743770 * 5 4 3 7 H 1.08654000 * 120.8655280 * 0.0256230 * 5 4 3 8 H 1.08819800 * 119.5679300 * 0.0256230 * 3 2 1 9 H 1.08705900 * 119.8434550 * 0.0256230 * 4 3 2 10 H 1.08700000 * 119.7957340 * -179.9743770 * 1 2 3 11 H 1.08572900 * 121.4470540 * 0.0256230 * 1 2 3 12 H 1.08658500 * 118.6281150 * 179.9743770 * 2 1 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.3374 0.0000 0.0000 3 C 2.1188 1.2611 0.0000 4 C 3.4613 1.2300 -0.0005 5 C 4.2706 2.4657 0.0000 6 O 5.4873 2.3943 0.0000 7 H 3.7958 3.4430 0.0013 8 H 1.5971 2.2161 0.0004 9 H 3.9802 0.2748 -0.0014 10 H -0.5401 -0.9433 0.0004 11 H -0.5664 0.9263 -0.0004 12 H 1.8580 -0.9537 0.0004 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: C5 H6 O = 12 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 16 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 40.656 HEAT:-0.8079322E-01 CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 27.844 HEAT: -1.116571 CYCLE: 3 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 25.036 HEAT: -1.550447 CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 18.596 HEAT: -1.697920 CYCLE: 5 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 15.003 HEAT: -1.781459 CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 13.554 HEAT: -1.819809 CYCLE: 7 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 10.679 HEAT: -1.870515 CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 10.330 HEAT: -1.890686 CYCLE: 9 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 9.397 HEAT: -1.933897 CYCLE: 10 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 7.418 HEAT: -1.956526 CYCLE: 11 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 5.144 HEAT: -2.000500 CYCLE: 12 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.411 HEAT: -2.013058 CYCLE: 13 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.289 HEAT: -2.020568 CYCLE: 14 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.930 HEAT: -2.023044 GRADIENT = 0.92969 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 09:29:21 2020 No. of days remaining = 351 FINAL HEAT OF FORMATION = -2.02306 KCAL/MOL = -8.46448 KJ/MOL TOTAL ENERGY = -989.05277 EV ELECTRONIC ENERGY = -3428.71765 EV POINT GROUP: Cs CORE-CORE REPULSION = 2439.66488 EV COSMO AREA = 132.70 SQUARE ANGSTROMS COSMO VOLUME = 116.94 CUBIC ANGSTROMS GRADIENT NORM = 0.92969 = 0.26838 PER ATOM IONIZATION POTENTIAL = 10.072120 EV HOMO LUMO ENERGIES (EV) = -10.072 -0.924 NO. OF FILLED LEVELS = 16 MOLECULAR WEIGHT = 82.1018 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 10 O 6 6.91697 H 12 H 7 2.93927 H 11 H 7 0.09427 SCF CALCULATIONS = 15 WALL-CLOCK TIME = 0.031 SECONDS COMPUTATION TIME = 0.172 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 0.03783365 * 0.0516054 * 0.0357187 * 0 0 0 2 C 1.33670748 * -8.7454771 * -9.8091786 * 1 0 0 3 C 1.45784036 * 122.4184091 * 3.0428714 * 2 1 0 4 C 1.34064692 * 122.3144858 * -179.1560094 * 3 2 1 5 C 1.47546347 * 121.8138849 * -179.8576954 * 4 3 2 6 O 1.20850382 * 121.4141855 * -177.7512264 * 5 4 3 7 H 1.09855369 * 118.1729614 * 2.1990288 * 5 4 3 8 H 1.09415960 * 116.0236128 * 1.0776516 * 3 2 1 9 H 1.09052242 * 122.9691319 * 0.4050217 * 4 3 2 10 H 1.08027183 * 123.1737891 * -179.7609157 * 1 2 3 11 H 1.07985808 * 124.0432441 * 0.2887610 * 1 2 3 12 H 1.09274253 * 121.2581694 * 179.8964278 * 2 1 3 CARTESIAN COORDINATES 1 C 0.037833650 0.051605393 0.035718728 2 C 1.374541134 0.051605393 0.035718728 3 C 2.156086506 1.282249671 0.035718728 4 C 3.496627452 1.279883901 0.019029529 5 C 4.276748101 2.532239011 0.022333079 6 O 5.483933909 2.522516365 -0.033249110 7 H 3.730164744 3.483642504 0.076168277 8 H 1.583592749 2.214501880 0.054210718 9 H 4.088244172 0.364031640 -0.002028681 10 H -0.553269894 -0.852590157 0.039491785 11 H -0.566690840 0.946380942 0.031209173 12 H 1.941559932 -0.882510803 0.037407309 Empirical Formula: C5 H6 O = 12 atoms MOLECULAR POINT GROUP : Cs EIGENVECTORS Root No. 8 9 10 11 12 13 14 15 8 a' 9 a' 1 a" 10 a' 11 a' 12 a' 2 a" 13 a' -16.196 -14.878 -14.363 -14.072 -13.562 -12.572 -12.467 -10.250 S C 1 -0.0517 0.0197 -0.0024 -0.0295 0.0408 0.0254 0.0025 -0.0090 Px C 1 0.2903 0.3407 -0.0180 -0.3328 0.1397 0.0410 0.0059 -0.0302 Py C 1 -0.2802 0.2740 -0.0138 0.2234 0.2851 -0.4022 -0.0089 -0.0252 Pz C 1 0.0020 -0.0013 0.0705 -0.0008 -0.0028 -0.0128 0.4389 0.0033 S C 2 0.0555 0.0267 -0.0009 0.0875 0.0327 0.0017 -0.0006 0.0390 Px C 2 -0.2254 -0.3225 0.0177 0.4051 -0.1161 -0.0444 -0.0064 0.0577 Py C 2 -0.2763 0.1065 -0.0038 -0.0242 -0.0287 0.4632 0.0186 0.0717 Pz C 2 0.0023 -0.0007 0.1206 0.0006 -0.0019 -0.0202 0.5567 0.0024 S C 3 0.0076 -0.1396 0.0046 -0.0515 -0.0270 0.0677 0.0007 -0.0102 Px C 3 0.0097 0.1358 -0.0185 -0.1054 0.4213 -0.0283 0.0107 -0.0580 Py C 3 0.3932 -0.0594 0.0055 -0.1874 -0.1350 -0.4174 -0.0216 -0.0588 Pz C 3 0.0038 0.0006 0.2350 0.0006 -0.0021 -0.0219 0.4950 -0.0030 S C 4 0.0018 0.1402 -0.0032 -0.0670 -0.0146 -0.0229 0.0017 0.1268 Px C 4 -0.0176 0.0052 0.0228 0.1002 -0.4159 -0.0575 -0.0017 0.1501 Py C 4 0.3730 -0.0618 -0.0046 0.3274 0.2650 0.1317 -0.0006 0.3089 Pz C 4 0.0025 0.0083 0.3221 0.0011 0.0176 -0.0086 0.3387 -0.0024 S C 5 -0.0537 -0.0201 0.0008 0.0822 0.0009 0.0686 0.0009 -0.0214 Px C 5 -0.1389 -0.2907 0.0166 -0.2988 0.1565 -0.0983 -0.0055 0.0121 Py C 5 -0.2730 0.1967 -0.0189 -0.1609 -0.1393 -0.0698 0.0010 -0.2258 Pz C 5 -0.0084 0.0299 0.5662 -0.0051 0.0125 0.0086 -0.1501 -0.0072 S O 6 0.1754 0.2639 0.0071 0.2007 -0.1114 0.0431 -0.0011 -0.0006 Px O 6 0.2203 0.4471 0.0451 0.3513 -0.2695 0.0793 -0.0200 -0.0078 Py O 6 -0.2010 0.1943 -0.0248 -0.2128 -0.1293 -0.1630 0.0049 0.8293 Pz O 6 -0.0219 -0.0028 0.7037 -0.0411 0.0446 0.0048 -0.3361 0.0280 S H 7 -0.1295 0.2224 0.0039 0.0661 -0.1753 0.0316 -0.0032 -0.3109 S H 8 0.2118 -0.1563 0.0162 -0.0992 -0.2847 -0.2567 -0.0134 -0.0461 S H 9 -0.1999 0.1089 0.0059 -0.1869 -0.3420 -0.1390 -0.0054 -0.0850 S H 10 0.0182 -0.2862 0.0145 -0.0172 -0.2163 0.2716 0.0062 0.0306 S H 11 -0.2854 0.0281 -0.0019 0.2588 0.1349 -0.2876 -0.0094 -0.0125 S H 12 0.0989 -0.1647 0.0089 0.2157 -0.0203 -0.3474 -0.0157 -0.0083 Root No. 16 17 18 19 20 21 22 23 3 a" 4 a" 5 a" 6 a" 14 a' 15 a' 16 a' 17 a' -10.072 -0.924 0.779 1.684 3.362 4.228 4.463 4.783 S C 1 0.0003 0.0005 -0.0002 0.0011 0.0030 0.0317 0.1153 0.0073 Px C 1 0.0011 0.0008 -0.0000 0.0012 0.0222 0.0931 0.2420 0.0642 Py C 1 -0.0031 -0.0018 -0.0021 0.0011 0.0599 0.1456 -0.0606 0.0263 Pz C 1 -0.5390 -0.4589 -0.4877 0.2515 -0.0005 -0.0012 -0.0005 -0.0004 S C 2 -0.0003 0.0001 -0.0005 -0.0002 0.1926 0.1495 -0.0268 0.0339 Px C 2 -0.0010 0.0001 -0.0007 0.0006 0.1937 0.2440 0.2707 0.1022 Py C 2 0.0009 0.0014 -0.0001 -0.0010 0.3276 0.4018 -0.0747 0.0459 Pz C 2 -0.4221 0.2784 0.5362 -0.3634 -0.0004 0.0000 0.0023 0.0003 S C 3 0.0005 -0.0015 0.0025 0.0018 -0.1287 -0.2494 0.1142 -0.2284 Px C 3 0.0036 0.0057 -0.0010 0.0097 0.1851 0.2251 0.4696 0.0222 Py C 3 -0.0036 -0.0059 0.0019 -0.0050 0.3171 0.4009 -0.1174 -0.0517 Pz C 3 0.3963 0.5235 -0.2055 0.4751 0.0006 0.0009 -0.0101 -0.0012 S C 4 0.0010 0.0001 0.0000 -0.0023 0.1939 -0.2334 -0.1738 0.0454 Px C 4 0.0095 -0.0065 -0.0017 -0.0052 0.2449 -0.1739 0.4137 -0.0914 Py C 4 -0.0050 0.0052 0.0011 0.0059 0.4073 -0.2880 -0.1076 -0.1545 Pz C 4 0.5567 -0.4682 -0.0788 -0.4953 0.0010 -0.0007 -0.0028 -0.0014 S C 5 -0.0012 0.0005 0.0004 0.0013 -0.3920 0.3199 0.0884 -0.3901 Px C 5 0.0015 -0.0149 0.0246 0.0247 0.2156 -0.1707 0.2888 -0.2697 Py C 5 -0.0028 0.0106 -0.0165 -0.0165 0.3360 -0.1487 -0.1021 -0.4292 Pz C 5 -0.0093 -0.3446 0.5368 0.4962 0.0015 0.0039 -0.0206 -0.0004 S O 6 -0.0006 -0.0006 -0.0001 -0.0010 -0.0108 0.0079 -0.1017 0.1288 Px O 6 -0.0161 0.0170 -0.0165 -0.0099 -0.0881 0.0659 0.2477 -0.3689 Py O 6 0.0118 -0.0088 0.0113 0.0100 -0.1045 0.0476 0.0318 0.1073 Pz O 6 -0.2522 0.3148 -0.3698 -0.2935 0.0003 -0.0019 -0.0086 0.0201 S H 7 -0.0054 0.0022 0.0002 0.0026 0.1580 -0.2251 0.1404 0.4978 S H 8 0.0016 -0.0009 -0.0017 0.0015 -0.1168 -0.0192 0.2795 0.2134 S H 9 -0.0007 0.0025 -0.0029 -0.0024 0.0974 0.0536 -0.2320 -0.1385 S H 10 0.0005 -0.0002 -0.0005 -0.0002 0.1104 0.2020 -0.0150 0.0589 S H 11 -0.0008 0.0002 0.0006 -0.0001 -0.0668 -0.1316 0.1063 -0.0032 S H 12 -0.0020 -0.0017 0.0002 -0.0017 0.0514 0.1108 -0.2153 -0.0458 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.269362 4.2694 1.10216 3.16720 2 C -0.155143 4.1551 1.08382 3.07133 3 C -0.074618 4.0746 1.09465 2.97997 4 C -0.299140 4.2991 1.10442 3.19472 5 C 0.333156 3.6668 1.13380 2.53305 6 O -0.421818 6.4218 1.87978 4.54204 7 H 0.107793 0.8922 0.89221 8 H 0.148851 0.8511 0.85115 9 H 0.179212 0.8208 0.82079 10 H 0.148050 0.8519 0.85195 11 H 0.145965 0.8540 0.85404 12 H 0.157054 0.8429 0.84295 DIPOLE X Y Z TOTAL POINT-CHG. -3.881 -0.371 0.145 3.901 HYBRID 0.118 -0.081 -0.017 0.144 SUM -3.763 -0.452 0.128 3.792 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.102163 PX C 1 -0.062384 1.039015 PY C 1 0.000640 0.000652 1.151461 PZ C 1 0.000271 0.000204 -0.000370 0.976722 S C 2 0.335173 0.505934 0.009779 -0.000123 1.083817 PX C 2 -0.504289 -0.612235 0.004407 -0.000344 0.042076 1.012088 PY C 2 0.010297 0.009114 0.124648 0.001827 -0.059754 -0.053462 PZ C 2 0.000248 -0.000116 0.003403 0.961216 0.000047 0.000237 S C 3 -0.013655 -0.008484 -0.025944 -0.000438 0.277768 0.245077 PX C 3 0.010890 0.004061 0.005442 0.000836 -0.243770 -0.121148 PY C 3 -0.007309 0.015847 0.010971 -0.001280 -0.402767 -0.339399 PZ C 3 -0.000347 -0.000300 -0.000059 0.041014 -0.000760 0.000202 S C 4 0.024601 0.030049 0.004736 0.000706 -0.017264 -0.015818 PX C 4 -0.028534 -0.032150 -0.004012 -0.004455 0.003551 0.001341 PY C 4 -0.003375 -0.002429 0.002388 0.002666 0.019010 -0.000552 PZ C 4 0.001248 0.001590 -0.000728 -0.257329 -0.000135 -0.000625 S C 5 -0.003621 -0.006897 -0.001968 0.000270 0.032410 0.028238 PX C 5 0.001863 0.003481 0.000490 -0.001898 -0.022556 -0.017257 PY C 5 0.004497 0.007613 0.001860 0.001711 -0.034085 -0.028436 PZ C 5 0.000087 0.000130 -0.000209 -0.042315 -0.000030 -0.000091 S O 6 0.000377 0.000452 0.000212 -0.000154 0.001627 0.000831 PX O 6 -0.003174 -0.004559 -0.000836 0.004647 0.010354 0.008910 PY O 6 -0.002397 -0.003477 -0.000407 -0.001994 0.013665 0.010640 PZ O 6 -0.000015 -0.000021 0.000366 0.075798 -0.000236 -0.000183 S H 7 0.000395 0.001159 -0.000113 0.001075 -0.006488 -0.004913 S H 8 -0.015546 -0.017780 0.004991 -0.001954 -0.003477 -0.008453 S H 9 0.002129 0.005840 0.000725 0.000547 -0.022294 -0.013926 S H 10 0.555180 -0.420098 -0.695788 0.002440 -0.010645 -0.000160 S H 11 0.555506 -0.429343 0.690120 -0.002879 0.006405 0.018644 S H 12 -0.003783 -0.009818 0.010278 -0.000465 0.562167 0.416110 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY C 2 1.053295 PZ C 2 -0.000158 1.005944 S C 3 0.404553 -0.000744 1.094648 PX C 3 -0.339546 0.002148 -0.041346 1.008466 PY C 3 -0.467425 -0.000613 0.054975 -0.041259 1.055710 PZ C 3 -0.001704 0.274202 0.001386 -0.001170 0.002315 0.915795 S C 4 0.003352 -0.000025 0.337277 0.503962 -0.003145 -0.005452 PX C 4 0.010112 0.000035 -0.499602 -0.611694 0.015006 0.019736 PY C 4 0.002121 0.000479 0.000223 0.006963 0.129293 -0.009318 PZ C 4 0.000741 -0.014843 0.006032 0.020307 -0.008899 0.928430 S C 5 0.037523 -0.000126 -0.023911 -0.010113 -0.020488 -0.001313 PX C 5 -0.023976 -0.000752 0.004613 -0.011752 -0.004359 0.005185 PY C 5 -0.037624 0.000561 0.000142 0.010754 -0.001285 -0.003915 PZ C 5 0.000496 -0.023130 -0.001338 0.000330 -0.001963 0.109690 S O 6 0.001282 -0.000084 0.008822 0.012857 0.003457 0.000470 PX O 6 0.013799 0.000342 -0.040992 -0.043874 -0.005809 -0.012550 PY O 6 0.016074 -0.000212 -0.012659 -0.014862 0.006170 0.004970 PZ O 6 -0.000966 0.008069 0.003689 0.001395 0.003228 -0.202730 S H 7 -0.005512 -0.000040 -0.008507 -0.008163 0.004972 -0.002577 S H 8 -0.022161 0.000686 0.561220 -0.416361 0.688323 0.013110 S H 9 -0.025751 0.000103 0.005768 -0.009277 0.000309 -0.001391 S H 10 -0.004124 0.000064 0.053098 -0.042190 -0.057354 -0.000090 S H 11 -0.003949 -0.000236 -0.025650 0.016565 0.027890 0.000112 S H 12 -0.687294 0.001300 -0.004816 0.010598 0.019772 0.001049 S C 4 PX C 4 PY C 4 PZ C 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S C 4 1.104418 PX C 4 0.058969 1.027462 PY C 4 -0.034805 -0.041906 1.109151 PZ C 4 -0.000291 0.000285 0.001161 1.058108 S C 5 0.278194 0.247791 0.406805 0.000872 1.133799 PX C 5 -0.214868 -0.094679 -0.318024 0.004970 -0.102242 0.866575 PY C 5 -0.393160 -0.325021 -0.461154 -0.005960 0.059988 -0.036486 PZ C 5 -0.001839 0.002734 -0.006090 0.253866 0.006296 -0.009233 S O 6 0.017955 0.002158 0.037982 0.001308 0.143120 0.345303 PX O 6 0.046291 0.041397 0.041485 -0.002384 -0.528631 -0.738772 PY O 6 0.125070 0.080238 0.138110 0.002956 -0.035531 0.029322 PZ O 6 0.000975 -0.001899 0.004598 -0.053983 0.023379 0.076271 S H 7 -0.047379 -0.043618 -0.093531 0.000188 0.597393 -0.374264 S H 8 -0.001629 0.025970 -0.008267 -0.000525 -0.024220 0.011834 S H 9 0.561942 0.424783 -0.676351 -0.014915 0.006808 0.022262 S H 10 -0.006611 0.008868 0.000352 -0.000381 0.006644 -0.004008 S H 11 0.002249 -0.005467 0.000257 0.000101 -0.002811 0.001696 S H 12 -0.014911 0.018124 -0.003728 -0.002257 0.000604 -0.001087 PY C 5 PZ C 5 S O 6 PX O 6 PY O 6 PZ O 6 ------------------------------------------------------------------------------ PY C 5 0.976303 PZ C 5 0.010583 0.690168 S O 6 -0.002819 -0.015834 1.879783 PX O 6 0.027991 0.075878 0.287071 1.262172 PY O 6 0.273603 -0.020690 -0.002505 -0.005853 1.925410 PZ O 6 -0.020988 0.903930 -0.013230 0.004015 0.017591 1.354453 S H 7 0.664076 0.037147 0.036527 0.078875 -0.153416 -0.008483 S H 8 0.026942 0.000134 -0.000841 -0.007086 -0.010718 -0.000017 S H 9 -0.000796 0.001562 -0.006934 0.030574 0.000683 -0.004517 S H 10 -0.007135 0.000043 0.000097 0.003036 0.003287 -0.000113 S H 11 0.002615 -0.000085 -0.000004 -0.001568 -0.001395 0.000124 S H 12 -0.003005 -0.000454 -0.000061 0.001249 0.002051 0.000571 S H 7 S H 8 S H 9 S H 10 S H 11 S H 12 ------------------------------------------------------------------------------ S H 7 0.892207 S H 8 0.027436 0.851149 S H 9 0.062998 0.080930 0.820788 S H 10 -0.001025 0.003488 -0.003757 0.851950 S H 11 0.000076 0.020037 0.001690 0.008022 0.854035 S H 12 0.000057 0.065710 0.019801 -0.029705 0.082811 0.842946 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.10216 1.03901 1.15146 0.97672 2 C 1.08382 1.01209 1.05329 1.00594 3 C 1.09465 1.00847 1.05571 0.91579 4 C 1.10442 1.02746 1.10915 1.05811 5 C 1.13380 0.86658 0.97630 0.69017 6 O 1.87978 1.26217 1.92541 1.35445 7 H 0.89221 8 H 0.85115 9 H 0.82079 10 H 0.85195 11 H 0.85404 12 H 0.84295 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 0.985671 P-SIGMA C 1 0.000000 1.953446 P-PI C 1 0.000000 0.000000 1.017656 S-SIGMA C 2 0.112341 0.255970 0.000096 0.987634 P-SIGMA C 2 0.254308 0.374832 0.000020 0.000000 1.961261 P-PI C 2 0.000106 0.000083 0.939489 0.000000 0.000000 1.024659 S-SIGMA C 3 0.000186 0.000415 0.000330 0.077155 0.223626 0.000100 P-SIGMA C 3 0.000033 0.000227 0.000009 0.221542 0.455843 0.000155 P-PI C 3 0.000139 0.000182 0.001684 0.000103 0.000153 0.082690 S-SIGMA C 4 0.000605 0.000894 0.000032 0.000298 0.000144 0.000117 P-SIGMA C 4 0.000785 0.000919 0.000063 0.000159 0.000032 0.000065 P-PI C 4 0.000042 0.000089 0.066238 0.000215 0.000007 0.000226 S-SIGMA C 5 0.000013 0.000048 0.000003 0.001050 0.002102 0.000104 P-SIGMA C 5 0.000015 0.000044 0.000006 0.001544 0.002677 0.000142 P-PI C 5 0.000009 0.000023 0.001798 0.000127 0.000268 0.000546 S-SIGMA O 6 0.000000 0.000000 0.000000 0.000003 0.000002 0.000000 P-SIGMA O 6 0.000015 0.000030 0.000008 0.000253 0.000467 0.000110 P-PI O 6 0.000001 0.000002 0.005764 0.000041 0.000054 0.000077 S-SIGMA H 7 0.000000 0.000001 0.000002 0.000042 0.000054 0.000001 S-SIGMA H 8 0.000242 0.000040 0.000305 0.000012 0.000523 0.000040 S-SIGMA H 9 0.000005 0.000034 0.000000 0.000497 0.000282 0.000576 S-SIGMA H 10 0.308225 0.659763 0.000847 0.000113 0.000004 0.000013 S-SIGMA H 11 0.308587 0.659674 0.000936 0.000041 0.000345 0.000018 S-SIGMA H 12 0.000014 0.000178 0.000024 0.316032 0.645521 0.000001 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 3 C 3 C 3 C 4 C 4 C 4 ------------------------------------------------------------------------------ S-SIGMA C 3 0.986308 P-SIGMA C 3 0.000000 1.962072 P-PI C 3 0.000000 0.000000 1.019511 S-SIGMA C 4 0.113756 0.254011 0.000006 0.984408 P-SIGMA C 4 0.249638 0.374532 0.000191 0.000000 1.945021 P-PI C 4 0.000000 0.000035 0.879352 0.000000 0.000000 1.030731 S-SIGMA C 5 0.000572 0.000365 0.000159 0.077392 0.226869 0.000023 P-SIGMA C 5 0.000016 0.000039 0.000005 0.200096 0.418996 0.000370 P-PI C 5 0.000007 0.000190 0.012118 0.000651 0.000691 0.072901 S-SIGMA O 6 0.000078 0.000175 0.000002 0.000322 0.000481 0.000968 P-SIGMA O 6 0.001840 0.001976 0.000218 0.011132 0.015179 0.002575 P-PI O 6 0.000014 0.000045 0.041273 0.006654 0.008014 0.006133 S-SIGMA H 7 0.000072 0.000001 0.000097 0.002245 0.009520 0.001131 S-SIGMA H 8 0.314968 0.647287 0.000029 0.000003 0.000727 0.000016 S-SIGMA H 9 0.000033 0.000072 0.000016 0.315779 0.638009 0.000104 S-SIGMA H 10 0.002819 0.004711 0.000359 0.000044 0.000064 0.000015 S-SIGMA H 11 0.000658 0.000394 0.000658 0.000005 0.000029 0.000001 S-SIGMA H 12 0.000023 0.000429 0.000075 0.000222 0.000057 0.000290 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 5 C 5 C 5 O 6 O 6 O 6 ------------------------------------------------------------------------------ S-SIGMA C 5 0.968006 P-SIGMA C 5 0.000000 1.878235 P-PI C 5 0.000000 0.000000 0.990256 S-SIGMA O 6 0.020483 0.119493 0.000000 0.143391 P-SIGMA O 6 0.279675 0.551601 0.000431 0.000000 0.886389 P-PI O 6 0.001584 0.000487 0.899300 0.000000 0.000000 0.979545 S-SIGMA H 7 0.356879 0.582411 0.000040 0.001334 0.020492 0.009338 S-SIGMA H 8 0.000587 0.000222 0.000644 0.000001 0.000062 0.000103 S-SIGMA H 9 0.000046 0.000001 0.000497 0.000048 0.000297 0.000659 S-SIGMA H 10 0.000044 0.000054 0.000013 0.000000 0.000018 0.000002 S-SIGMA H 11 0.000008 0.000006 0.000004 0.000000 0.000003 0.000001 S-SIGMA H 12 0.000000 0.000010 0.000001 0.000000 0.000005 0.000001 S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA H 7 H 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ S-SIGMA H 7 0.988381 S-SIGMA H 8 0.000753 0.977843 S-SIGMA H 9 0.003969 0.006550 0.967883 S-SIGMA H 10 0.000001 0.000012 0.000014 0.978081 S-SIGMA H 11 0.000000 0.000401 0.000003 0.000064 0.978694 S-SIGMA H 12 0.000000 0.004318 0.000392 0.000882 0.006858 0.975334 BONDING CONTRIBUTION OF EACH M.O. 1.3147 1.8883 1.8438 1.6453 1.8509 1.7922 1.8059 1.7890 1.5877 1.8440 1.7110 1.8838 1.9571 1.9670 0.7333 1.9566 -1.9669 -1.9035 -1.8968 -2.0508 -2.0256 -1.9471 -2.0034 -1.9411 -1.9657 -1.9873 -1.9662 -1.9776 -1.9616 -1.9767 (VALENCIES) BOND ORDERS 1 C (3.957) 2 C 1.937 11 H 0.969 10 H 0.969 4 C 0.070 2 C (3.974) 1 C 1.937 3 C 1.061 12 H 0.962 3 C (3.968) 4 C 1.872 2 C 1.061 8 H 0.962 6 O 0.046 5 C 0.013 4 C (3.960) 3 C 1.872 5 C 0.998 9 H 0.954 1 C 0.070 6 O 0.051 7 H 0.013 5 C (3.836) 6 O 1.873 4 C 0.998 7 H 0.939 3 C 0.013 6 O (2.009) 5 C 1.873 4 C 0.051 3 C 0.046 7 H 0.031 7 H (0.988) 5 C 0.939 6 O 0.031 4 C 0.013 8 H (0.978) 3 C 0.962 9 H (0.968) 4 C 0.954 10 H (0.978) 1 C 0.969 11 H (0.979) 1 C 0.969 12 H (0.975) 2 C 0.962 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -0.733 Tot: -0.733 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -1443.5014 EV ELECTRON-ELECTRON (TWO-ELECTRON) 618.6386 EV TOTAL OF ONE-CENTER TERMS -824.8628 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -160.5294 EV EXCHANGE ENERGY -71.0070 EV EXCHANGE + RESONANCE ENERGY: -231.5364 EV ELECTRON-ELECTRON REPULSION 2310.3313 EV ELECTRON-NUCLEAR ATTRACTION -4682.6497 EV NUCLEAR-NUCLEAR REPULSION 2439.6649 EV TOTAL ELECTROSTATIC INTERACTION 67.3464 EV GRAND TOTAL OF TWO-CENTER TERMS -164.1900 EV --------------------------------------- ETOT (EONE + ETWO) -989.0528 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.05 SECONDS == MOPAC DONE ==