******************************************************************************* ** 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: 160** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Sat May 8 07:50:12 2021 * * 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 Jobname = maleic ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -0.06627000 * 1.28204000 * -0.65289000 * 2 C -0.06615000 * 1.28305000 * 0.65211000 * 3 C -0.01965000 * -0.12617000 * 1.19713000 * 4 O -0.41292000 * -1.02354000 * 0.00015000 * 5 C -0.01969000 * -0.12621000 * -1.19687000 * 6 O 0.27698000 * -0.49281000 * -2.37703000 * 7 O 0.27689000 * -0.49252000 * 2.37740000 * 8 H -0.09555000 * 2.16372000 * -1.25845000 * 9 H -0.09515000 * 2.16533000 * 1.25679000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -0.0663 1.2820 -0.6529 2 C -0.0662 1.2831 0.6521 3 C -0.0197 -0.1262 1.1971 4 O -0.4129 -1.0235 0.0002 5 C -0.0197 -0.1262 -1.1969 6 O 0.2770 -0.4928 -2.3770 7 O 0.2769 -0.4925 2.3774 8 H -0.0955 2.1637 -1.2585 9 H -0.0951 2.1653 1.2568 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: C4 H2 O3 = 9 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 18 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 300.173 HEAT: -42.68718 CYCLE: 2 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 134.736 HEAT: -59.65954 CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 87.104 HEAT: -70.70146 CYCLE: 4 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 143.335 HEAT: -72.48709 CYCLE: 5 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 65.729 HEAT: -77.36226 CYCLE: 6 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 45.626 HEAT: -79.56178 CYCLE: 7 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 29.118 HEAT: -80.22692 CYCLE: 8 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 28.782 HEAT: -80.47019 CYCLE: 9 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 32.411 HEAT: -80.51776 CYCLE: 10 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 16.220 HEAT: -80.73398 CYCLE: 11 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 23.508 HEAT: -80.92222 CYCLE: 12 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 25.467 HEAT: -81.30463 CYCLE: 13 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 19.522 HEAT: -81.81064 CYCLE: 14 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 36.549 HEAT: -81.92748 CYCLE: 15 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 21.342 HEAT: -82.24061 CYCLE: 16 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 9.568 HEAT: -82.37512 CYCLE: 17 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 9.858 HEAT: -82.39009 CYCLE: 18 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 7.046 HEAT: -82.42062 CYCLE: 19 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.755 HEAT: -82.42729 CYCLE: 20 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.121 HEAT: -82.42851 CYCLE: 21 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 1.143 HEAT: -82.43016 CYCLE: 22 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 0.477 HEAT: -82.43063 GRADIENT = 0.47706 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- PM7 GRAPHF AUX BONDS DENSITY PI ENPART +MMOK GRAPHF VECTORS Jobname = maleic GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 20.288W) Sat May 8 07:50:12 2021 No. of days remaining = 160 FINAL HEAT OF FORMATION = -82.43063 KCAL/MOL = -344.88975 KJ/MOL TOTAL ENERGY = -1403.16207 EV ELECTRONIC ENERGY = -4739.54013 EV POINT GROUP: C2v CORE-CORE REPULSION = 3336.37806 EV COSMO AREA = 116.49 SQUARE ANGSTROMS COSMO VOLUME = 102.33 CUBIC ANGSTROMS GRADIENT NORM = 0.47706 = 0.15902 PER ATOM IONIZATION POTENTIAL = 11.536316 EV HOMO LUMO ENERGIES (EV) = -11.536 -1.854 NO. OF FILLED LEVELS = 18 MOLECULAR WEIGHT = 98.0580 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 8 O 7 4.51355 H 9 O 6 4.34337 C 1 O 4 0.00485 SCF CALCULATIONS = 29 WALL-CLOCK TIME = 0.086 SECONDS COMPUTATION TIME = 0.313 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -0.05615776 * 1.31827134 * -0.66872356 * 2 C -0.05603896 * 1.31869115 * 0.66818638 * 3 C 0.00247389 * -0.10420475 * 1.14323133 * 4 O 0.03804468 * -0.91852630 * 0.00012852 * 5 C 0.00226455 * -0.10491786 * -1.14305163 * 6 O 0.02147549 * -0.58751635 * -2.22803713 * 7 O 0.02159346 * -0.58717723 * 2.22819718 * 8 H -0.08717462 * 2.13321700 * -1.37176880 * 9 H -0.08709889 * 2.13446371 * 1.37046987 * CARTESIAN COORDINATES 1 C -0.056157761 1.318271345 -0.668723558 2 C -0.056038963 1.318691154 0.668186378 3 C 0.002473895 -0.104204753 1.143231327 4 O 0.038044679 -0.918526297 0.000128522 5 C 0.002264552 -0.104917857 -1.143051633 6 O 0.021475488 -0.587516352 -2.228037132 7 O 0.021593456 -0.587177226 2.228197177 8 H -0.087174616 2.133217003 -1.371768803 9 H -0.087098891 2.134463715 1.370469871 Empirical Formula: C4 H2 O3 = 9 atoms MOLECULAR POINT GROUP : C2v EIGENVECTORS Root No. 10 11 12 13 14 15 16 17 4 b2 6 a1 7 a1 1 a2 5 b2 2 b1 3 b1 8 a1 -16.669 -16.008 -15.068 -15.013 -14.690 -12.575 -12.197 -11.945 S C 1 -0.1697 0.0027 -0.0312 0.0004 0.0046 0.0001 -0.0004 -0.0894 Px C 1 0.0086 0.0047 -0.0066 -0.0680 -0.0135 -0.4051 0.5162 -0.0100 Py C 1 -0.2224 -0.1354 0.1940 -0.0021 0.3392 -0.0158 0.0208 0.2328 Pz C 1 0.1279 -0.3675 -0.2558 -0.0006 -0.0485 -0.0005 0.0008 0.1737 S C 2 0.1697 0.0028 -0.0312 -0.0004 -0.0046 0.0001 -0.0004 -0.0894 Px C 2 -0.0086 0.0048 -0.0067 0.0683 0.0135 -0.4052 0.5163 -0.0100 Py C 2 0.2227 -0.1354 0.1947 0.0025 -0.3390 -0.0158 0.0209 0.2329 Pz C 2 0.1283 0.3675 0.2557 0.0000 -0.0478 0.0006 -0.0009 -0.1739 S C 3 -0.1253 -0.0488 0.0487 0.0001 0.1068 0.0001 -0.0001 -0.0188 Px C 3 0.0081 -0.0144 0.0053 0.4045 -0.0101 -0.0302 -0.0751 0.0025 Py C 3 -0.1686 0.3101 -0.1373 0.0172 0.2413 -0.0014 -0.0032 -0.0572 Pz C 3 -0.2156 -0.0520 -0.2094 0.0004 -0.2335 -0.0001 0.0001 0.0180 S O 4 0.0001 0.1584 -0.2584 -0.0003 -0.0002 -0.0001 0.0001 -0.0266 Px O 4 0.0001 0.0009 -0.0256 -0.0000 0.0000 0.7484 0.2845 -0.0213 Py O 4 0.0001 -0.0516 0.5698 0.0007 0.0003 0.0334 0.0123 0.4878 Pz O 4 0.3282 -0.0000 -0.0003 -0.0004 0.1505 -0.0001 -0.0001 0.0004 S C 5 0.1253 -0.0489 0.0488 0.0001 -0.1066 0.0001 -0.0001 -0.0188 Px C 5 -0.0080 -0.0144 0.0063 -0.4041 0.0101 -0.0302 -0.0751 0.0025 Py C 5 0.1687 0.3099 -0.1368 -0.0175 -0.2418 -0.0014 -0.0032 -0.0571 Pz C 5 -0.2157 0.0520 0.2098 0.0010 -0.2331 0.0001 -0.0001 -0.0181 S O 6 -0.2026 0.1808 0.0894 0.0003 -0.2016 -0.0000 -0.0001 -0.0192 Px O 6 -0.0145 -0.0084 0.0127 -0.5751 0.0010 -0.2326 -0.4319 -0.0211 Py O 6 0.3325 0.1534 -0.2884 -0.0252 -0.0071 -0.0103 -0.0172 0.5150 Pz O 6 0.2005 -0.4067 -0.0243 0.0005 0.3991 0.0006 0.0004 -0.1306 S O 7 0.2024 0.1809 0.0890 0.0000 0.2016 -0.0000 -0.0001 -0.0192 Px O 7 0.0145 -0.0084 0.0112 0.5755 -0.0010 -0.2322 -0.4320 -0.0211 Py O 7 -0.3324 0.1533 -0.2885 0.0244 0.0060 -0.0102 -0.0173 0.5163 Pz O 7 0.2002 0.4068 0.0234 0.0007 0.3988 -0.0007 -0.0005 0.1317 S H 8 -0.2621 0.0978 0.2066 0.0008 0.2169 0.0002 -0.0001 -0.0093 S H 9 0.2624 0.0976 0.2070 -0.0003 -0.2166 0.0003 -0.0001 -0.0092 Root No. 18 19 20 21 22 23 24 25 6 b2 2 a2 4 b1 3 a2 9 a1 7 b2 10 a1 8 b2 -11.536 -1.854 0.611 0.617 0.621 1.820 1.880 3.244 S C 1 -0.0708 -0.0004 -0.0026 0.0065 0.1113 -0.1645 -0.1554 0.2717 Px C 1 -0.0088 0.5538 -0.0833 -0.4424 0.0283 -0.0158 -0.0138 0.0047 Py C 1 0.2203 0.0220 0.0008 -0.0273 -0.1689 0.3607 0.3427 -0.1227 Pz C 1 0.0249 0.0003 0.0014 -0.0039 -0.0578 0.2749 0.1147 0.2473 S C 2 0.0705 0.0004 -0.0025 0.0053 0.1116 0.1643 -0.1559 -0.2713 Px C 2 0.0087 -0.5536 -0.1654 0.4193 -0.0192 0.0158 -0.0138 -0.0046 Py C 2 -0.2196 -0.0221 -0.0025 0.0084 -0.1713 -0.3599 0.3431 0.1224 Pz C 2 0.0245 0.0004 -0.0012 0.0022 0.0585 0.2751 -0.1150 0.2474 S C 3 0.0638 -0.0001 0.0098 -0.0194 -0.3867 -0.3817 0.2067 0.1130 Px C 3 -0.0037 -0.3256 0.6050 -0.4231 0.0301 0.0051 -0.0192 -0.0092 Py C 3 0.0888 -0.0138 0.0203 -0.0083 0.1794 -0.1507 0.4642 0.2025 Pz C 3 -0.0193 -0.0003 -0.0060 0.0126 0.2595 0.1795 0.1304 0.4010 S O 4 -0.0001 0.0000 -0.0054 0.0107 0.2026 -0.0001 0.1192 -0.0001 Px O 4 -0.0001 -0.0000 -0.3035 -0.0304 -0.0278 0.0000 -0.0040 0.0001 Py O 4 0.0004 0.0000 -0.0255 0.0247 0.4910 -0.0003 0.0809 0.0001 Pz O 4 -0.3620 0.0004 0.0001 -0.0009 0.0002 0.2985 0.0001 0.2922 S C 5 -0.0638 -0.0000 0.0098 -0.0214 -0.3861 0.3824 0.2061 -0.1127 Px C 5 0.0037 0.3253 0.5146 0.5298 -0.0226 -0.0049 -0.0191 0.0092 Py C 5 -0.0890 0.0138 0.0166 0.0314 0.1770 0.1510 0.4638 -0.2036 Pz C 5 -0.0193 -0.0003 0.0062 -0.0149 -0.2589 0.1798 -0.1299 0.4005 S O 6 -0.0101 0.0000 -0.0003 0.0005 0.0102 0.0124 -0.0080 0.1026 Px O 6 -0.0235 -0.2942 -0.3190 -0.3169 0.0111 0.0018 0.0083 -0.0089 Py O 6 0.5486 -0.0124 -0.0119 -0.0161 -0.0522 -0.0584 -0.2038 0.2128 Pz O 6 -0.2428 0.0004 -0.0061 0.0135 0.2459 -0.0822 -0.0003 0.1848 S O 7 0.0101 -0.0000 -0.0003 0.0006 0.0102 -0.0124 -0.0081 -0.1028 Px O 7 0.0235 0.2944 -0.3728 0.2507 -0.0203 -0.0018 0.0083 0.0088 Py O 7 -0.5473 0.0124 -0.0141 0.0077 -0.0536 0.0583 -0.2042 -0.2129 Pz O 7 -0.2427 0.0004 0.0061 -0.0125 -0.2461 -0.0820 0.0006 0.1855 S H 8 0.0908 0.0001 0.0004 -0.0020 -0.0244 0.1067 -0.1320 0.0503 S H 9 -0.0908 -0.0001 0.0004 -0.0007 -0.0247 -0.1070 -0.1319 -0.0501 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.200208 4.2002 1.11876 3.08145 2 C -0.200268 4.2003 1.11872 3.08155 3 C 0.563461 3.4365 1.12274 2.31380 4 O -0.432998 6.4330 1.88270 4.55029 5 C 0.563507 3.4365 1.12259 2.31390 6 O -0.341259 6.3413 1.87524 4.46602 7 O -0.341089 6.3411 1.87532 4.46576 8 H 0.194407 0.8056 0.80559 9 H 0.194447 0.8056 0.80555 DIPOLE X Y Z TOTAL POINT-CHG. -0.192 4.719 0.001 4.723 HYBRID 0.021 -0.493 0.000 0.494 SUM -0.171 4.225 0.001 4.229 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.118760 PX C 1 -0.001953 0.978110 PY C 1 0.047012 -0.003395 1.063948 PZ C 1 -0.073128 0.001976 -0.048025 1.039390 S C 2 0.338363 -0.001273 0.019770 0.496037 1.118715 PX C 2 -0.001382 0.958239 0.031812 -0.002306 -0.001937 0.978380 PY C 2 0.019439 0.031883 0.159650 0.064679 0.047174 -0.003368 PZ C 2 -0.496088 0.002044 -0.065220 -0.612025 0.073089 -0.001971 S C 3 -0.015747 -0.000970 0.026784 -0.009594 0.288914 0.020354 PX C 3 -0.000279 0.085274 0.003170 0.000965 -0.015719 0.194608 PY C 3 0.004885 0.003335 0.005871 -0.021988 0.379122 0.029029 PZ C 3 -0.005394 0.000020 -0.002226 -0.030883 -0.106437 -0.007752 S O 4 -0.000701 -0.000368 0.005747 -0.016729 -0.000703 -0.000367 PX O 4 0.004454 -0.075952 -0.009208 -0.001429 0.004433 -0.076005 PY O 4 -0.103393 -0.009254 0.142541 0.034290 -0.103372 -0.009272 PZ O 4 0.026708 0.003072 -0.082449 -0.026830 -0.026681 -0.003060 S C 5 0.288810 0.020308 -0.500967 -0.194484 -0.015722 -0.000967 PX C 5 -0.015722 0.194504 0.029532 0.010225 -0.000272 0.085178 PY C 5 0.379132 0.028990 -0.519492 -0.246476 0.004885 0.003339 PZ C 5 0.106284 0.007723 -0.190483 0.017426 0.005393 -0.000031 S O 6 0.027254 0.001717 -0.042159 -0.002460 0.008713 0.000070 PX O 6 0.005045 -0.007978 -0.007215 -0.003395 -0.000692 -0.165091 PY O 6 -0.121412 -0.006735 0.161344 0.081957 0.020289 -0.006973 PZ O 6 -0.021162 -0.001936 0.045806 0.023017 0.018525 -0.000132 S O 7 0.008711 0.000079 -0.001161 0.012883 0.027295 0.001726 PX O 7 -0.000679 -0.165164 -0.006627 -0.001547 0.005024 -0.008091 PY O 7 0.020299 -0.006938 0.001622 0.036938 -0.121341 -0.006756 PZ O 7 -0.018540 0.000103 -0.006612 -0.030909 0.021152 0.001942 S H 8 0.591674 -0.022851 0.586673 -0.503475 -0.008628 0.000051 S H 9 -0.008603 0.000035 0.002411 -0.006696 0.591655 -0.022832 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY C 2 1.063816 PZ C 2 0.048074 1.039357 S C 3 -0.500934 0.194859 1.122737 PX C 3 0.029521 -0.010250 -0.003247 0.694338 PY C 3 -0.519155 0.246843 0.077073 -0.005945 0.837087 PZ C 3 0.190674 0.017258 -0.018526 0.001700 -0.042832 0.782376 S O 4 0.005772 0.016719 0.088978 0.007227 -0.164900 -0.186090 PX O 4 -0.009177 0.001437 -0.012695 0.343029 0.022571 0.018915 PY O 4 0.142515 -0.034396 0.290028 0.022637 -0.180106 -0.428689 PZ O 4 0.082345 -0.026839 0.341516 0.016797 -0.384348 -0.387485 S C 5 0.026741 0.009590 -0.015136 0.001583 -0.039619 -0.011168 PX C 5 0.003171 -0.000998 0.001593 0.038897 0.003785 0.000162 PY C 5 0.005911 0.021973 -0.039636 0.003786 -0.049464 -0.000382 PZ C 5 0.002170 -0.030839 0.011188 -0.000179 0.000359 -0.023832 S O 6 -0.001169 -0.012883 0.001774 0.000063 -0.001677 -0.007476 PX O 6 -0.006639 0.001597 0.000092 -0.074392 -0.005366 -0.000724 PY O 6 0.001591 -0.036920 0.001878 -0.005276 0.048484 0.010846 PZ O 6 0.006629 -0.030927 0.058700 0.002458 -0.051691 -0.067726 S O 7 -0.042180 0.002507 0.142732 0.005588 -0.141041 0.323401 PX O 7 -0.007177 0.003378 -0.007742 0.856488 0.025211 -0.017306 PY O 7 0.161183 -0.082068 0.197507 0.025214 0.244871 0.447188 PZ O 7 -0.045820 0.023053 -0.572143 -0.016882 0.435006 -0.469899 S H 8 0.002419 0.006716 0.058561 -0.002445 0.058287 -0.017640 S H 9 0.587067 0.503016 -0.019158 0.000116 0.001245 0.032964 S O 4 PX O 4 PY O 4 PZ O 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S O 4 1.882704 PX O 4 0.010340 1.812292 PY O 4 -0.236385 0.016240 1.448100 PZ O 4 0.000172 -0.000069 0.000029 1.289902 S C 5 0.089060 -0.012782 0.289977 -0.341846 1.122590 PX C 5 0.007264 0.343313 0.022704 -0.016928 -0.003259 0.694397 PY C 5 -0.164914 0.022659 -0.179642 0.384381 0.077040 -0.005951 PZ C 5 0.186252 -0.019040 0.428558 -0.387785 0.018530 -0.001688 S O 6 0.016015 -0.002067 0.048717 -0.008914 0.142787 0.005628 PX O 6 -0.003856 -0.212142 -0.014948 0.005385 -0.007851 0.856421 PY O 6 0.088046 -0.014947 0.136844 -0.120804 0.197333 0.025290 PZ O 6 -0.063107 0.005852 -0.124890 0.133962 0.572197 0.016957 S O 7 0.015964 -0.002044 0.048650 0.008851 0.001770 0.000069 PX O 7 -0.003843 -0.211945 -0.014926 -0.005334 0.000112 -0.074375 PY O 7 0.088013 -0.014885 0.136992 0.120726 0.001861 -0.005260 PZ O 7 0.063173 -0.005855 0.125086 0.133912 -0.058715 -0.002473 S H 8 0.016537 -0.001850 0.040170 -0.045697 -0.019107 0.000119 S H 9 0.016537 -0.001835 0.040217 0.045706 0.058539 -0.002449 PY C 5 PZ C 5 S O 6 PX O 6 PY O 6 PZ O 6 ------------------------------------------------------------------------------ PY C 5 0.837115 PZ C 5 0.042760 0.782392 S O 6 -0.141022 -0.323541 1.875243 PX O 6 0.025272 0.017357 0.004720 1.421865 PY O 6 0.245060 -0.446826 -0.118986 -0.013584 1.739856 PZ O 6 -0.434875 -0.470076 -0.263017 0.008650 -0.207416 1.304295 S O 7 -0.001672 0.007469 0.001922 -0.000165 0.003888 0.003070 PX O 7 -0.005370 0.000749 -0.000158 0.094708 0.005059 -0.001736 PY O 7 0.048492 -0.010838 0.003891 0.005038 -0.022622 0.034078 PZ O 7 0.051667 -0.067707 -0.003073 0.001739 -0.034067 0.058648 S H 8 0.001260 -0.032946 -0.004684 0.000420 -0.014831 0.005269 S H 9 0.058309 0.017624 0.002929 0.001237 -0.029534 -0.003315 S O 7 PX O 7 PY O 7 PZ O 7 S H 8 S H 9 ------------------------------------------------------------------------------ S O 7 1.875324 PX O 7 0.004705 1.421813 PY O 7 -0.119066 -0.013556 1.739602 PZ O 7 0.262912 -0.008585 0.207649 1.304350 S H 8 0.002931 0.001226 -0.029526 0.003329 0.805593 S H 9 -0.004683 0.000421 -0.014837 -0.005317 -0.008363 0.805553 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.11876 0.97811 1.06395 1.03939 2 C 1.11872 0.97838 1.06382 1.03936 3 C 1.12274 0.69434 0.83709 0.78238 4 O 1.88270 1.81229 1.44810 1.28990 5 C 1.12259 0.69440 0.83711 0.78239 6 O 1.87524 1.42186 1.73986 1.30429 7 O 1.87532 1.42181 1.73960 1.30435 8 H 0.80559 9 H 0.80555 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 0.978335 P-SIGMA C 1 0.000000 1.928923 P-PI C 1 0.000000 0.000000 1.052752 S-SIGMA C 2 0.114490 0.246058 0.000386 0.978336 P-SIGMA C 2 0.246097 0.374575 0.004227 0.000000 1.928921 P-PI C 2 0.000386 0.004220 0.945739 0.000000 0.000000 1.052766 S-SIGMA C 3 0.000248 0.000581 0.000229 0.083471 0.288633 0.000687 P-SIGMA C 3 0.000053 0.000026 0.000116 0.154944 0.357561 0.001750 P-PI C 3 0.000000 0.000933 0.007695 0.000365 0.000207 0.047341 S-SIGMA O 4 0.000000 0.000106 0.000207 0.000000 0.000107 0.000206 P-SIGMA O 4 0.011407 0.020231 0.007196 0.011401 0.020213 0.007200 P-PI O 4 0.000016 0.001024 0.006511 0.000016 0.001023 0.006518 S-SIGMA C 5 0.083411 0.288522 0.000682 0.000247 0.000580 0.000228 P-SIGMA C 5 0.154921 0.357685 0.001741 0.000053 0.000026 0.000115 P-PI C 5 0.000363 0.000205 0.047287 0.000000 0.000933 0.007677 S-SIGMA O 6 0.000743 0.001171 0.000615 0.000076 0.000130 0.000037 P-SIGMA O 6 0.011550 0.028481 0.001378 0.000710 0.001220 0.000953 P-PI O 6 0.003664 0.005373 0.000321 0.000046 0.000162 0.027381 S-SIGMA O 7 0.000076 0.000130 0.000037 0.000745 0.001174 0.000614 P-SIGMA O 7 0.000710 0.001220 0.000952 0.011535 0.028466 0.001369 P-PI O 7 0.000046 0.000162 0.027405 0.003662 0.005369 0.000320 S-SIGMA H 8 0.350079 0.598190 0.000004 0.000074 0.000029 0.000022 S-SIGMA H 9 0.000074 0.000028 0.000022 0.350056 0.598191 0.000004 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 3 C 3 C 3 O 4 O 4 O 4 ------------------------------------------------------------------------------ S-SIGMA C 3 0.978642 P-SIGMA C 3 0.000000 1.669928 P-PI C 3 0.000000 0.000000 1.152702 S-SIGMA O 4 0.007917 0.061179 0.000694 0.164848 P-SIGMA O 4 0.199460 0.493664 0.000165 0.000000 1.555678 P-PI O 4 0.001451 0.003275 0.136307 0.000000 0.000000 0.443156 S-SIGMA C 5 0.000229 0.000125 0.001572 0.007932 0.199660 0.001448 P-SIGMA C 5 0.000125 0.000568 0.000000 0.061243 0.493627 0.003265 P-PI C 5 0.001574 0.000000 0.003988 0.000696 0.000167 0.136543 S-SIGMA O 6 0.000003 0.000058 0.000000 0.000256 0.000256 0.002201 P-SIGMA O 6 0.003407 0.005059 0.001194 0.005683 0.028842 0.014452 P-PI O 6 0.000042 0.000787 0.008284 0.006066 0.013482 0.055602 S-SIGMA O 7 0.020372 0.124505 0.000007 0.000255 0.000254 0.002196 P-SIGMA O 7 0.363683 0.462239 0.000567 0.005694 0.028844 0.014503 P-PI O 7 0.002733 0.001297 0.941300 0.006058 0.013467 0.055534 S-SIGMA H 8 0.003429 0.002701 0.001014 0.000273 0.003070 0.000636 S-SIGMA H 9 0.000367 0.000021 0.001067 0.000273 0.003073 0.000637 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 0.978683 P-SIGMA C 5 0.000000 1.670002 P-PI C 5 0.000000 0.000000 1.152698 S-SIGMA O 6 0.020388 0.124590 0.000007 0.150592 P-SIGMA O 6 0.363678 0.462128 0.000574 0.000000 0.934500 P-PI O 6 0.002733 0.001291 0.941127 0.000000 0.000000 1.077628 S-SIGMA O 7 0.000003 0.000058 0.000000 0.000004 0.000009 0.000015 P-SIGMA O 7 0.003409 0.005055 0.001195 0.000009 0.003440 0.001164 P-PI O 7 0.000042 0.000785 0.008282 0.000015 0.001164 0.009532 S-SIGMA H 8 0.000365 0.000021 0.001066 0.000022 0.000158 0.000090 S-SIGMA H 9 0.003427 0.002703 0.001013 0.000009 0.000420 0.000465 S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA O 7 O 7 O 7 H 8 H 9 ------------------------------------------------------------------ S-SIGMA O 7 0.150486 P-SIGMA O 7 0.000000 0.934632 P-PI O 7 0.000000 0.000000 1.077729 S-SIGMA H 8 0.000009 0.000419 0.000465 0.962206 S-SIGMA H 9 0.000022 0.000158 0.000091 0.000070 0.962190 BONDING CONTRIBUTION OF EACH M.O. 1.4334 1.2548 1.1731 1.3008 1.3877 1.3706 1.7199 1.3681 1.5585 1.4198 1.3960 1.2210 1.6420 1.5188 1.0119 1.5835 0.8388 0.7375 -1.9895 -1.9660 -1.8419 -2.2500 -2.1642 -2.0494 -1.9616 -2.0005 -1.9080 -1.9403 -1.9332 -1.9318 (VALENCIES) BOND ORDERS 1 C (3.960) 2 C 1.936 8 H 0.948 5 C 0.935 6 O 0.053 4 O 0.047 7 O 0.031 2 C (3.960) 1 C 1.936 9 H 0.948 3 C 0.935 7 O 0.053 4 O 0.047 6 O 0.031 3 C (3.801) 7 O 1.917 2 C 0.935 4 O 0.904 6 O 0.019 4 O (2.164) 5 C 0.905 3 C 0.904 6 O 0.127 7 O 0.127 1 C 0.047 2 C 0.047 5 C (3.801) 6 O 1.917 1 C 0.935 4 O 0.905 7 O 0.019 6 O (2.163) 5 C 1.917 4 O 0.127 1 C 0.053 2 C 0.031 3 C 0.019 7 O 0.015 7 O (2.163) 3 C 1.917 4 O 0.127 2 C 0.053 1 C 0.031 5 C 0.019 6 O 0.015 8 H (0.962) 1 C 0.948 9 H (0.962) 2 C 0.948 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -0.423 Tot: -0.423 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -2180.9169 EV ELECTRON-ELECTRON (TWO-ELECTRON) 922.6209 EV TOTAL OF ONE-CENTER TERMS -1258.2959 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -145.3981 EV EXCHANGE ENERGY -60.1797 EV EXCHANGE + RESONANCE ENERGY: -205.5777 EV ELECTRON-ELECTRON REPULSION 3170.3455 EV ELECTRON-NUCLEAR ATTRACTION -6446.0119 EV NUCLEAR-NUCLEAR REPULSION 3336.3781 EV TOTAL ELECTROSTATIC INTERACTION 60.7116 EV GRAND TOTAL OF TWO-CENTER TERMS -144.8661 EV --------------------------------------- ETOT (EONE + ETWO) -1403.1621 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.10 SECONDS == MOPAC DONE ==