******************************************************************************* ** 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 08:28:25 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 1.37613600 * 0.0000000 * 0.0000000 * 1 0 0 3 C 1.36807900 * 109.3499860 * 0.0000000 * 2 1 0 4 C 1.37613900 * 109.3496530 * -0.0256230 * 3 2 1 5 C 1.49762200 * 111.0795220 * -0.0256230 * 4 3 2 6 H 1.11003400 * 111.5507380 * -117.6166810 * 5 4 3 7 H 1.11003500 * 111.5515060 * 117.6196160 * 5 4 3 8 H 1.08192000 * 123.9712670 * -179.9743770 * 1 2 3 9 H 1.08184200 * 124.8142820 * 179.9743770 * 2 1 3 10 H 1.08183900 * 125.8360080 * 179.9743770 * 3 2 1 11 H 1.08192100 * 123.9711270 * 179.9743770 * 4 3 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.3761 0.0000 0.0000 3 C 1.8294 1.2908 0.0000 4 C 0.7554 2.1512 -0.0006 5 C -0.5386 1.3974 -0.0016 6 H -1.1312 1.6059 -0.9168 7 H -1.1325 1.6056 0.9128 8 H -0.6046 -0.8973 0.0004 9 H 1.9938 -0.8882 0.0004 10 H 2.8668 1.5978 0.0004 11 H 0.8446 3.2295 -0.0003 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 = 11 atoms MOLECULAR POINT GROUP : C2v RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 13 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 131.043 HEAT: 39.20058 CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 138.998 HEAT: 36.82961 CYCLE: 3 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 51.801 HEAT: 33.98903 CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 40.462 HEAT: 33.35795 CYCLE: 5 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 16.553 HEAT: 32.62761 CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 9.687 HEAT: 32.43220 CYCLE: 7 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 6.981 HEAT: 32.35620 CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 4.618 HEAT: 32.32084 CYCLE: 9 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.826 HEAT: 32.30588 CYCLE: 10 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.544 HEAT: 32.30174 CYCLE: 11 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.470 HEAT: 32.29784 CYCLE: 12 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.050 HEAT: 32.29670 CYCLE: 13 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.826 HEAT: 32.29619 GRADIENT = 0.82554 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 08:28:25 2020 No. of days remaining = 351 FINAL HEAT OF FORMATION = 32.29619 KCAL/MOL = 135.12726 KJ/MOL TOTAL ENERGY = -694.06764 EV ELECTRONIC ENERGY = -2598.58892 EV POINT GROUP: Cs CORE-CORE REPULSION = 1904.52129 EV COSMO AREA = 108.20 SQUARE ANGSTROMS COSMO VOLUME = 94.75 CUBIC ANGSTROMS GRADIENT NORM = 0.82554 = 0.24891 PER ATOM IONIZATION POTENTIAL = 9.306622 EV HOMO LUMO ENERGIES (EV) = -9.307 0.334 NO. OF FILLED LEVELS = 13 MOLECULAR WEIGHT = 66.1024 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 11 H 8 4.37176 H 10 H 7 3.89042 H 9 H 6 1.72600 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 -0.05073179 * -0.1198907 * 0.0831826 * 0 0 0 2 C 1.35295846 * 5.6744614 * -4.0582487 * 1 0 0 3 C 1.46764858 * 109.2146420 * -1.0006596 * 2 1 0 4 C 1.35313492 * 109.2178935 * 0.0915334 * 3 2 1 5 C 1.51077617 * 109.4610468 * -0.1196300 * 4 3 2 6 H 1.10563748 * 111.7907824 * -119.9233954 * 5 4 3 7 H 1.10504335 * 112.0247302 * 120.4323757 * 5 4 3 8 H 1.06919476 * 128.8804142 * -179.9367499 * 1 2 3 9 H 1.07199803 * 128.0754562 * -179.8854383 * 2 1 3 10 H 1.07202195 * 122.6500682 * -179.8491273 * 3 2 1 11 H 1.06911684 * 128.9070898 * -179.9547793 * 4 3 2 CARTESIAN COORDINATES 1 C -0.050731787 -0.119890719 0.083182557 2 C 1.302226676 -0.119890719 0.083182557 3 C 1.785241525 1.265998532 0.083182557 4 C 0.725277530 2.107096786 0.085223804 5 C -0.554445573 1.304132726 0.083757983 6 H -1.174487847 1.521718231 -0.805420491 7 H -1.181061922 1.521497519 0.967627484 8 H -0.721862121 -0.952213177 0.084101376 9 H 1.963326485 -0.963765096 0.081495246 10 H 2.827921850 1.515083142 0.080805751 11 H 0.716421916 3.176176944 0.085142636 Empirical Formula: C5 H6 = 11 atoms MOLECULAR POINT GROUP : Cs EIGENVECTORS Root No. 5 6 7 8 9 10 11 12 5 a' 6 a' 1 a" 7 a' 8 a' 9 a' 10 a' 2 a" -18.354 -17.474 -15.072 -13.496 -13.114 -12.573 -12.412 -11.049 S C 1 -0.2217 0.0703 -0.0002 0.0921 -0.0739 -0.0058 -0.0267 -0.0002 Px C 1 0.3307 -0.1910 -0.0002 0.3624 0.3892 0.1043 -0.0177 0.0006 Py C 1 -0.0348 -0.3100 -0.0002 0.2055 -0.0914 -0.4511 -0.2606 -0.0003 Pz C 1 -0.0002 -0.0001 0.2964 0.0001 -0.0006 0.0004 -0.0008 0.3031 S C 2 0.3103 0.0782 0.0003 0.0122 0.0289 -0.0844 0.0770 0.0003 Px C 2 0.0563 0.2029 0.0004 -0.3840 -0.3447 -0.1589 -0.0015 -0.0001 Py C 2 -0.2223 -0.3143 0.0005 0.1854 -0.2344 0.0701 0.4660 -0.0004 Pz C 2 -0.0002 -0.0004 0.2168 0.0001 -0.0003 0.0003 -0.0001 0.5385 S C 3 -0.3097 0.0789 0.0002 -0.0124 0.0293 0.0848 0.0763 0.0001 Px C 3 -0.1812 0.3547 -0.0007 0.4165 -0.1213 0.1661 -0.2924 0.0015 Py C 3 -0.1396 0.1203 -0.0006 -0.0961 0.3973 -0.0475 -0.3637 -0.0001 Pz C 3 0.0002 -0.0006 0.2168 -0.0011 0.0001 -0.0008 0.0001 0.5383 S C 4 0.2210 0.0700 0.0005 -0.0916 -0.0745 0.0058 -0.0268 -0.0002 Px C 4 -0.2809 0.0435 0.0001 -0.1582 0.3600 -0.3618 0.1508 0.0005 Py C 4 0.1784 0.3611 -0.0007 0.3875 -0.1687 -0.2867 0.2170 0.0002 Pz C 4 0.0002 0.0001 0.2962 0.0005 -0.0007 -0.0005 -0.0004 0.3029 S C 5 0.0004 0.0413 0.0004 -0.0002 0.0294 -0.0005 -0.1199 0.0001 Px C 5 0.1134 -0.2933 -0.0014 -0.0152 -0.3910 0.1890 -0.4109 -0.0000 Py C 5 0.3276 0.1019 -0.0000 -0.0468 0.1368 0.5454 0.1409 0.0004 Pz C 5 0.0001 0.0002 0.6741 0.0010 -0.0003 0.0006 -0.0015 -0.3479 S H 6 0.0007 0.1438 -0.3717 -0.0011 0.2035 0.0003 0.1338 0.2410 S H 7 0.0003 0.1450 0.3712 0.0000 0.2049 0.0002 0.1338 -0.2397 S H 8 -0.2258 0.2655 0.0002 -0.2362 -0.1838 0.2260 0.1601 -0.0001 S H 9 0.2846 0.2756 -0.0001 -0.2784 -0.0063 -0.1792 -0.2476 -0.0003 S H 10 -0.2837 0.2761 -0.0008 0.2782 -0.0042 0.1773 -0.2491 0.0004 S H 11 0.2256 0.2651 -0.0001 0.2375 -0.1830 -0.2243 0.1615 0.0000 Root No. 13 14 15 16 17 18 19 20 3 a" 4 a" 5 a" 11 a' 12 a' 13 a' 6 a" 14 a' -9.307 0.334 1.811 3.689 4.251 4.697 5.444 5.818 S C 1 0.0003 -0.0005 0.0000 0.2036 -0.1082 -0.0300 -0.0011 0.4141 Px C 1 -0.0000 0.0003 -0.0003 -0.1110 0.3162 0.2762 -0.0026 0.1687 Py C 1 -0.0002 -0.0002 -0.0002 0.3805 -0.3192 -0.1328 -0.0004 0.0335 Pz C 1 -0.5708 0.5578 -0.4174 -0.0002 -0.0008 -0.0001 -0.0958 -0.0001 S C 2 -0.0003 -0.0002 0.0003 0.1034 -0.0766 0.1707 0.0011 -0.0994 Px C 2 -0.0003 -0.0003 0.0003 0.0951 0.2200 0.3471 -0.0025 0.3718 Py C 2 0.0003 0.0003 -0.0006 0.2425 -0.0155 0.4520 0.0004 -0.0929 Pz C 2 -0.4172 -0.4028 0.5709 0.0004 0.0003 -0.0000 0.0276 -0.0001 S C 3 0.0001 -0.0001 -0.0001 -0.1035 -0.0763 -0.1704 0.0015 -0.1023 Px C 3 0.0010 -0.0008 -0.0012 0.0769 0.1815 0.0097 -0.0025 0.3494 Py C 3 -0.0002 0.0001 0.0002 0.2487 -0.1257 0.5700 0.0016 -0.1592 Pz C 3 0.4174 -0.4030 -0.5708 -0.0005 -0.0006 0.0003 0.0275 -0.0007 S C 4 0.0005 0.0002 0.0005 -0.2041 -0.1074 0.0301 -0.0019 0.4159 Px C 4 -0.0001 0.0007 -0.0003 0.3250 0.4450 -0.2989 -0.0023 0.1130 Py C 4 -0.0007 -0.0002 -0.0004 0.2294 0.0528 0.0674 0.0015 -0.1318 Pz C 4 0.5710 0.5579 0.4172 0.0005 -0.0003 0.0002 -0.0956 -0.0009 S C 5 0.0001 0.0000 -0.0002 0.0004 0.2544 0.0000 -0.0014 -0.0682 Px C 5 0.0002 -0.0003 -0.0005 0.2105 0.5152 -0.0886 -0.0006 -0.2736 Py C 5 0.0004 -0.0001 -0.0004 0.6010 -0.1807 -0.2541 -0.0007 0.0954 Pz C 5 -0.0000 -0.0578 -0.0000 0.0009 0.0028 -0.0004 0.6490 0.0028 S H 6 -0.0000 0.1579 -0.0001 0.0005 0.1724 -0.0001 0.5303 -0.0959 S H 7 0.0000 -0.1570 0.0001 0.0002 0.1701 0.0001 -0.5270 -0.1016 S H 8 0.0000 0.0002 -0.0002 0.1071 0.0642 0.1225 -0.0010 -0.2013 S H 9 -0.0001 0.0002 -0.0002 0.0896 -0.1329 -0.0007 0.0011 -0.2151 S H 10 0.0002 0.0001 0.0004 -0.0902 -0.1323 0.0000 0.0010 -0.2131 S H 11 -0.0003 -0.0001 -0.0001 -0.1067 0.0646 -0.1225 0.0000 -0.2021 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.151184 4.1512 1.09839 3.05280 2 C -0.167477 4.1675 1.09101 3.07646 3 C -0.167381 4.1674 1.09103 3.07635 4 C -0.151166 4.1512 1.09847 3.05270 5 C -0.291882 4.2919 1.05928 3.23260 6 H 0.168614 0.8314 0.83139 7 H 0.168427 0.8316 0.83157 8 H 0.146248 0.8538 0.85375 9 H 0.149775 0.8502 0.85023 10 H 0.149778 0.8502 0.85022 11 H 0.146247 0.8538 0.85375 DIPOLE X Y Z TOTAL POINT-CHG. -0.659 0.230 -0.007 0.698 HYBRID -0.099 0.034 -0.002 0.105 SUM -0.758 0.264 -0.009 0.803 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.098387 PX C 1 -0.048925 1.022434 PY C 1 -0.058005 0.037975 1.019352 PZ C 1 -0.000167 -0.000103 0.000105 1.011011 S C 2 0.322409 0.494090 -0.026445 0.000342 1.091012 PX C 2 -0.500677 -0.622009 0.047387 0.000495 0.051076 1.019542 PY C 2 -0.025683 -0.050651 0.126319 -0.000541 -0.058095 -0.037371 PZ C 2 -0.000313 0.000470 -0.000132 0.931212 0.000173 -0.000106 S C 3 -0.013086 0.008025 -0.024998 -0.000038 0.264017 0.178099 PX C 3 0.018123 -0.007756 0.008112 0.000041 -0.127609 0.001375 PY C 3 -0.015777 0.017320 -0.017187 0.000070 -0.447285 -0.293170 PZ C 3 -0.000132 0.000032 -0.000215 -0.021599 0.000087 0.000162 S C 4 -0.012801 -0.023549 0.001581 -0.000135 -0.013116 0.024013 PX C 4 -0.019426 -0.007975 0.001505 -0.000356 0.021821 -0.023829 PY C 4 0.013386 0.004584 -0.000338 0.000127 0.014626 -0.002904 PZ C 4 0.000312 -0.000003 0.000115 -0.292497 -0.000062 -0.000017 S C 5 0.231825 -0.156317 0.394772 0.000270 -0.016839 -0.008143 PX C 5 0.140691 -0.012535 0.216995 0.000314 -0.029385 -0.013767 PY C 5 -0.447747 0.303618 -0.629035 -0.000391 -0.017174 -0.024856 PZ C 5 0.000061 -0.000020 0.000196 0.188733 -0.000097 -0.000112 S H 6 0.003599 -0.002408 0.003989 -0.074724 0.020884 -0.022987 S H 7 0.003323 -0.002238 0.003698 0.074140 0.021021 -0.023305 S H 8 0.592151 -0.492026 -0.611609 0.000393 -0.014017 0.018185 S H 9 -0.014013 -0.016021 -0.001575 -0.000135 0.587471 0.484027 S H 10 0.039711 0.041459 0.004827 0.000120 -0.014231 -0.008048 S H 11 0.036787 -0.012666 0.046773 0.000078 0.046964 0.018691 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY C 2 1.034865 PZ C 2 0.000030 1.022057 S C 3 0.429544 0.000055 1.091032 PX C 3 -0.186202 0.000404 0.076099 1.061819 PY C 3 -0.602437 -0.000167 0.013877 0.016000 0.992487 PZ C 3 -0.000223 0.325568 -0.000109 0.000035 -0.000059 1.022042 S C 4 0.001070 -0.000211 0.322463 -0.376130 0.331346 0.001157 PX C 4 -0.012083 0.000315 0.403594 -0.331218 0.413860 0.001588 PY C 4 -0.001159 0.000145 -0.286379 0.315616 -0.164376 -0.001116 PZ C 4 0.000032 -0.021616 -0.000539 0.002315 -0.001021 0.931220 S C 5 -0.030279 0.000107 -0.016843 0.012440 0.028761 0.000034 PX C 5 -0.028331 -0.000006 -0.012364 0.010841 0.006123 -0.000259 PY C 5 -0.017103 0.000027 0.031669 0.002668 -0.041678 0.000022 PZ C 5 -0.000068 -0.082269 -0.000028 -0.000086 0.000070 -0.082282 S H 6 -0.000242 0.098061 0.020839 -0.017702 0.014391 0.098066 S H 7 -0.000032 -0.097521 0.021056 -0.018347 0.014588 -0.097406 S H 8 0.001125 0.000160 0.046964 -0.023504 -0.059682 -0.000014 S H 9 -0.621674 -0.000936 -0.014274 0.004800 0.019096 -0.000043 S H 10 -0.017882 -0.000093 0.587477 0.765658 0.185795 -0.001368 S H 11 0.061328 0.000066 -0.014047 0.013578 -0.012214 -0.000157 S C 4 PX C 4 PY C 4 PZ C 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S C 4 1.098469 PX C 4 -0.002312 0.984217 PY C 4 0.075853 -0.010127 1.057448 PZ C 4 0.000330 -0.000255 -0.000080 1.011032 S C 5 0.231671 -0.367627 -0.212123 -0.000028 1.059278 PX C 5 0.388440 -0.504165 -0.316201 0.000034 -0.051045 1.065714 PY C 5 0.263339 -0.402745 -0.137648 -0.000151 0.017770 -0.019733 PZ C 5 0.001033 -0.001375 -0.000825 0.188648 0.000201 -0.000141 S H 6 0.003563 -0.004497 -0.001596 -0.074814 0.508800 -0.452043 S H 7 0.003383 -0.003987 -0.001542 0.074119 0.509664 -0.456517 S H 8 0.036811 -0.039038 -0.028808 -0.000125 -0.018399 -0.008861 S H 9 0.039718 0.029494 -0.029565 -0.000106 0.044053 0.030723 S H 10 -0.014062 -0.011674 0.011223 -0.000025 0.044036 0.064293 S H 11 0.592255 -0.005519 0.784863 0.000164 -0.018400 -0.022954 PY C 5 PZ C 5 S H 6 S H 7 S H 8 S H 9 ------------------------------------------------------------------------------ PY C 5 1.015932 PZ C 5 -0.000132 1.150958 S H 6 0.158504 -0.669664 0.831386 S H 7 0.158299 0.666341 0.048578 0.831573 S H 8 0.025742 0.000016 -0.000756 -0.000862 0.853752 S H 9 -0.064692 0.000090 -0.002263 -0.002279 -0.010101 0.850225 S H 10 0.031600 0.000192 -0.002217 -0.002323 -0.007113 -0.009144 S H 11 -0.014686 -0.000049 -0.000783 -0.000821 -0.004702 -0.007129 S H 10 S H 11 ------------------------------ S H 10 0.850222 S H 11 -0.010075 0.853753 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.09839 1.02243 1.01935 1.01101 2 C 1.09101 1.01954 1.03487 1.02206 3 C 1.09103 1.06182 0.99249 1.02204 4 C 1.09847 0.98422 1.05745 1.01103 5 C 1.05928 1.06571 1.01593 1.15096 6 H 0.83139 7 H 0.83157 8 H 0.85375 9 H 0.85023 10 H 0.85022 11 H 0.85375 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 0.984562 P-SIGMA C 1 0.000000 1.961366 P-PI C 1 0.000000 0.000000 1.028992 S-SIGMA C 2 0.103948 0.244125 0.000699 0.985733 P-SIGMA C 2 0.250678 0.386895 0.002246 0.000000 1.953957 P-PI C 2 0.000660 0.002566 0.883112 0.000000 0.000000 1.035182 S-SIGMA C 3 0.000171 0.000075 0.000614 0.069705 0.215509 0.000719 P-SIGMA C 3 0.000025 0.000001 0.000032 0.215635 0.470614 0.002873 P-PI C 3 0.000553 0.000013 0.001142 0.000713 0.002848 0.113212 S-SIGMA C 4 0.000164 0.000039 0.000518 0.000172 0.000025 0.000553 P-SIGMA C 4 0.000039 0.000001 0.000002 0.000075 0.000001 0.000013 P-PI C 4 0.000518 0.000002 0.085636 0.000615 0.000032 0.001146 S-SIGMA C 5 0.053743 0.180033 0.000247 0.000284 0.000143 0.000840 P-SIGMA C 5 0.219993 0.524394 0.002694 0.000166 0.000114 0.000049 P-PI C 5 0.000278 0.001206 0.042440 0.000993 0.000013 0.008495 S-SIGMA H 6 0.000013 0.001206 0.004400 0.000436 0.000097 0.010047 S-SIGMA H 7 0.000011 0.001157 0.004358 0.000442 0.000084 0.009970 S-SIGMA H 8 0.350643 0.616154 0.000001 0.000196 0.000297 0.000035 S-SIGMA H 9 0.000196 0.000201 0.000058 0.345122 0.620755 0.000006 S-SIGMA H 10 0.001577 0.001477 0.000265 0.000203 0.000345 0.000040 S-SIGMA H 11 0.001353 0.001822 0.000526 0.002206 0.003262 0.000849 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 0.985729 P-SIGMA C 3 0.000000 1.953971 P-PI C 3 0.000000 0.000000 1.035170 S-SIGMA C 4 0.103983 0.250602 0.000664 0.984545 P-SIGMA C 4 0.244196 0.386825 0.002577 0.000000 1.961366 P-PI C 4 0.000704 0.002254 0.883142 0.000000 0.000000 1.028998 S-SIGMA C 5 0.000284 0.000143 0.000839 0.053671 0.179898 0.000247 P-SIGMA C 5 0.000166 0.000114 0.000049 0.219958 0.524619 0.002694 P-PI C 5 0.000990 0.000012 0.008494 0.000276 0.001201 0.042393 S-SIGMA H 6 0.000434 0.000100 0.010037 0.000013 0.001221 0.004399 S-SIGMA H 7 0.000443 0.000081 0.009956 0.000011 0.001149 0.004363 S-SIGMA H 8 0.002206 0.003266 0.000848 0.001355 0.001826 0.000528 S-SIGMA H 9 0.000204 0.000348 0.000040 0.001578 0.001478 0.000266 S-SIGMA H 10 0.345129 0.620746 0.000008 0.000198 0.000204 0.000058 S-SIGMA H 11 0.000197 0.000299 0.000035 0.350766 0.616040 0.000001 S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA S-SIGMA C 5 C 5 C 5 H 6 H 7 H 8 ------------------------------------------------------------------------------ S-SIGMA C 5 0.993565 P-SIGMA C 5 0.000000 2.860058 P-PI C 5 0.000000 0.000000 0.108881 S-SIGMA H 6 0.258878 0.677754 0.000163 0.971569 S-SIGMA H 7 0.259758 0.677295 0.000181 0.002360 0.971632 S-SIGMA H 8 0.000339 0.000626 0.000115 0.000001 0.000001 0.978612 S-SIGMA H 9 0.001941 0.004372 0.000757 0.000005 0.000005 0.000102 S-SIGMA H 10 0.001939 0.004374 0.000758 0.000005 0.000005 0.000051 S-SIGMA H 11 0.000339 0.000627 0.000115 0.000001 0.000001 0.000022 S-SIGMA S-SIGMA S-SIGMA H 9 H 10 H 11 ------------------------------------------ S-SIGMA H 9 0.977567 S-SIGMA H 10 0.000084 0.977566 S-SIGMA H 11 0.000051 0.000102 0.978612 BONDING CONTRIBUTION OF EACH M.O. 1.9677 1.9662 1.9197 1.9603 1.9403 1.9816 1.9478 2.0253 2.0143 2.0246 2.0267 1.9728 1.9703 -2.0123 -2.0364 -1.9827 -1.9759 -1.9812 -1.9392 -1.9952 -2.0099 -1.9544 -1.9347 -1.9795 -1.9634 -1.9527 (VALENCIES) BOND ORDERS 1 C (3.975) 2 C 1.875 5 C 1.025 8 H 0.967 4 C 0.087 2 C (3.975) 1 C 1.875 3 C 1.092 9 H 0.966 5 C 0.011 6 H 0.011 7 H 0.010 3 C (3.975) 4 C 1.875 2 C 1.092 10 H 0.966 5 C 0.011 6 H 0.011 7 H 0.010 4 C (3.975) 3 C 1.875 5 C 1.025 11 H 0.967 1 C 0.087 5 C (3.963) 1 C 1.025 4 C 1.025 7 H 0.937 6 H 0.937 2 C 0.011 3 C 0.011 6 H (0.972) 5 C 0.937 2 C 0.011 3 C 0.011 7 H (0.972) 5 C 0.937 2 C 0.010 3 C 0.010 8 H (0.979) 1 C 0.967 9 H (0.978) 2 C 0.966 10 H (0.978) 3 C 0.966 11 H (0.979) 4 C 0.967 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -0.337 Tot: -0.337 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -957.2433 EV ELECTRON-ELECTRON (TWO-ELECTRON) 415.2617 EV TOTAL OF ONE-CENTER TERMS -541.9816 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -148.1247 EV EXCHANGE ENERGY -66.2456 EV EXCHANGE + RESONANCE ENERGY: -214.3703 EV ELECTRON-ELECTRON REPULSION 1807.3100 EV ELECTRON-NUCLEAR ATTRACTION -3649.5470 EV NUCLEAR-NUCLEAR REPULSION 1904.5213 EV TOTAL ELECTROSTATIC INTERACTION 62.2843 EV GRAND TOTAL OF TWO-CENTER TERMS -152.0860 EV --------------------------------------- ETOT (EONE + ETWO) -694.0676 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.03 SECONDS == MOPAC DONE ==