******************************************************************************* ** 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: 166** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Sun May 2 17:34:30 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 = anisole ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 0.15286000 * -1.02047000 * 0.00433000 * 2 C -0.05977000 * -1.32707000 * -1.36861000 * 3 C -0.09293000 * -0.32910000 * -2.25335000 * 4 C 0.08330000 * 0.99913000 * -1.79489000 * 5 C -0.01351000 * 1.27735000 * -0.42498000 * 6 C 0.02492000 * 0.30811000 * 0.44143000 * 7 O -0.06251000 * 0.59326000 * 1.82976000 * 8 C -0.02056000 * -0.46478000 * 2.77591000 * 9 H 0.40785000 * -1.79480000 * 0.69737000 * 10 H -0.19081000 * -2.34047000 * -1.68604000 * 11 H -0.25017000 * -0.52906000 * -3.29268000 * 12 H 0.28919000 * 1.78567000 * -2.49051000 * 13 H -0.11918000 * 2.28846000 * -0.09126000 * 14 H -0.83545000 * -1.13499000 * 2.59785000 * 15 H 0.90429000 * -0.99396000 * 2.67844000 * 16 H -0.09895000 * -0.06265000 * 3.76436000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.1529 -1.0205 0.0043 2 C -0.0598 -1.3271 -1.3686 3 C -0.0929 -0.3291 -2.2534 4 C 0.0833 0.9991 -1.7949 5 C -0.0135 1.2773 -0.4250 6 C 0.0249 0.3081 0.4414 7 O -0.0625 0.5933 1.8298 8 C -0.0206 -0.4648 2.7759 9 H 0.4079 -1.7948 0.6974 10 H -0.1908 -2.3405 -1.6860 11 H -0.2502 -0.5291 -3.2927 12 H 0.2892 1.7857 -2.4905 13 H -0.1192 2.2885 -0.0913 14 H -0.8355 -1.1350 2.5979 15 H 0.9043 -0.9940 2.6784 16 H -0.0989 -0.0626 3.7644 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: C7 H8 O = 16 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 21 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 282.960 HEAT: 3.148734 CYCLE: 2 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 76.589 HEAT: -8.177075 CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 102.998 HEAT: -9.052453 CYCLE: 4 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 102.505 HEAT: -9.746553 CYCLE: 5 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 91.853 HEAT: -10.42372 CYCLE: 6 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 41.687 HEAT: -12.50309 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 23.882 HEAT: -13.07103 CYCLE: 8 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 33.717 HEAT: -13.24062 CYCLE: 9 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 33.277 HEAT: -13.52740 CYCLE: 10 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 28.558 HEAT: -13.77594 CYCLE: 11 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 34.857 HEAT: -13.98195 CYCLE: 12 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 22.990 HEAT: -14.33121 CYCLE: 13 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 37.307 HEAT: -14.49315 CYCLE: 14 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 29.435 HEAT: -14.92756 CYCLE: 15 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 32.829 HEAT: -15.29107 CYCLE: 16 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 16.202 HEAT: -15.93988 CYCLE: 17 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 28.534 HEAT: -16.19215 CYCLE: 18 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 21.215 HEAT: -16.63157 CYCLE: 19 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 22.226 HEAT: -16.68171 CYCLE: 20 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 10.733 HEAT: -16.83264 CYCLE: 21 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 12.492 HEAT: -16.83606 CYCLE: 22 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.795 HEAT: -16.88441 CYCLE: 23 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 5.890 HEAT: -16.89039 CYCLE: 24 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.912 HEAT: -16.90863 CYCLE: 25 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 4.124 HEAT: -16.92560 CYCLE: 26 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.263 HEAT: -16.94338 CYCLE: 27 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.412 HEAT: -16.96798 CYCLE: 28 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.274 HEAT: -16.98315 CYCLE: 29 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.938 HEAT: -16.99116 CYCLE: 30 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.112 HEAT: -16.99499 CYCLE: 31 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.025 HEAT: -16.99705 CYCLE: 32 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.121 HEAT: -16.99946 CYCLE: 33 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.341 HEAT: -17.00314 CYCLE: 34 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.529 HEAT: -17.00843 CYCLE: 35 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.784 HEAT: -17.01724 CYCLE: 36 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.852 HEAT: -17.02666 CYCLE: 37 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.564 HEAT: -17.03423 CYCLE: 38 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.278 HEAT: -17.03813 CYCLE: 39 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.000 HEAT: -17.04073 CYCLE: 40 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.874 HEAT: -17.04253 GRADIENT = 0.87421 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- PM7 GRAPHF AUX BONDS DENSITY PI ENPART +MMOK GRAPHF VECTORS Jobname = anisole GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 20.288W) Sun May 2 17:34:30 2021 No. of days remaining = 166 FINAL HEAT OF FORMATION = -17.04253 KCAL/MOL = -71.30594 KJ/MOL TOTAL ENERGY = -1262.53456 EV ELECTRONIC ENERGY = -5590.70323 EV POINT GROUP: Cs CORE-CORE REPULSION = 4328.16867 EV COSMO AREA = 148.19 SQUARE ANGSTROMS COSMO VOLUME = 140.31 CUBIC ANGSTROMS GRADIENT NORM = 0.87421 = 0.21855 PER ATOM IONIZATION POTENTIAL = 8.975488 EV HOMO LUMO ENERGIES (EV) = -8.975 0.194 NO. OF FILLED LEVELS = 21 MOLECULAR WEIGHT = 108.1396 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 16 H 11 7.04413 H 13 H 10 4.50249 H 15 H 14 1.80663 SCF CALCULATIONS = 46 WALL-CLOCK TIME = 0.133 SECONDS COMPUTATION TIME = 0.703 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 0.02706813 * -1.11420198 * 0.01697766 * 2 C 0.00733138 * -1.34283572 * -1.35930102 * 3 C -0.01394237 * -0.27890598 * -2.25577015 * 4 C -0.02061136 * 1.03612610 * -1.78094852 * 5 C -0.00732344 * 1.29141336 * -0.41779336 * 6 C 0.01934531 * 0.20365446 * 0.47074084 * 7 O 0.03943704 * 0.59383649 * 1.77336815 * 8 C -0.00332308 * -0.42563738 * 2.76109520 * 9 H 0.04975678 * -1.95002192 * 0.70551330 * 10 H 0.00745267 * -2.36689906 * -1.73149829 * 11 H -0.02643147 * -0.46619655 * -3.32550274 * 12 H -0.03813637 * 1.86649925 * -2.48659397 * 13 H -0.01984900 * 2.30474325 * -0.02685802 * 14 H -0.89240259 * -1.05293942 * 2.64604337 * 15 H 0.91365074 * -1.02252935 * 2.73981052 * 16 H -0.06642250 * 0.15717206 * 3.69087425 * CARTESIAN COORDINATES 1 C 0.027068131 -1.114201977 0.016977661 2 C 0.007331385 -1.342835715 -1.359301015 3 C -0.013942375 -0.278905983 -2.255770148 4 C -0.020611357 1.036126102 -1.780948516 5 C -0.007323440 1.291413359 -0.417793360 6 C 0.019345305 0.203654456 0.470740843 7 O 0.039437040 0.593836493 1.773368153 8 C -0.003323076 -0.425637378 2.761095200 9 H 0.049756781 -1.950021922 0.705513295 10 H 0.007452669 -2.366899064 -1.731498293 11 H -0.026431472 -0.466196552 -3.325502742 12 H -0.038136369 1.866499249 -2.486593975 13 H -0.019849000 2.304743246 -0.026858019 14 H -0.892402595 -1.052939415 2.646043368 15 H 0.913650743 -1.022529351 2.739810516 16 H -0.066422503 0.157172062 3.690874250 Empirical Formula: C7 H8 O = 16 atoms MOLECULAR POINT GROUP : Cs EIGENVECTORS Root No. 13 14 15 16 17 18 19 20 12 a' 13 a' 2 a" 14 a' 15 a' 18 ???? 19 ???? 3 a" -14.344 -14.035 -13.519 -12.977 -12.246 -11.769 -11.664 -9.931 S C 1 0.0872 0.0604 -0.0060 -0.0486 -0.0201 0.0033 -0.0060 -0.0006 Px C 1 -0.0024 0.0307 0.3618 0.0152 0.0067 -0.0461 -0.0799 0.5365 Py C 1 0.2192 0.0242 0.0043 -0.0962 -0.0221 0.3240 -0.1544 0.0070 Pz C 1 -0.2168 0.3293 -0.0311 0.1488 0.3105 0.0431 -0.0194 -0.0093 S C 2 0.0478 -0.0377 0.0019 0.0392 0.0272 0.0025 0.0000 0.0002 Px C 2 0.0016 0.0152 0.3366 0.0100 -0.0030 -0.1285 -0.2812 0.4530 Py C 2 0.4391 0.0717 -0.0074 -0.0714 0.0697 -0.2895 0.1262 0.0021 Pz C 2 0.1406 -0.2789 0.0154 -0.1174 -0.3316 -0.0236 0.0159 -0.0070 S C 3 0.0338 0.0081 -0.0009 0.0212 -0.0251 -0.0049 0.0022 -0.0008 Px C 3 0.0053 0.0211 0.3316 0.0130 0.0089 -0.1671 -0.3614 -0.0342 Py C 3 -0.1656 -0.2392 0.0189 0.1973 -0.0582 0.2854 -0.1276 -0.0001 Pz C 3 0.1179 0.0726 -0.0177 0.3069 0.3630 0.0028 0.0094 -0.0000 S C 4 -0.0600 0.0385 -0.0038 0.0420 0.0305 -0.0007 -0.0009 0.0001 Px C 4 -0.0032 0.0219 0.3389 0.0103 -0.0011 -0.1143 -0.2574 -0.5011 Py C 4 0.2207 0.1240 -0.0043 -0.2501 0.0560 -0.2793 0.1179 -0.0052 Pz C 4 -0.2067 0.2518 -0.0166 -0.1057 -0.3318 0.0100 -0.0095 0.0059 S C 5 -0.0543 -0.0453 0.0063 0.0002 -0.0363 0.0004 0.0042 -0.0005 Px C 5 -0.0025 0.0225 0.3642 0.0062 0.0067 -0.0326 -0.0502 -0.5028 Py C 5 0.4441 -0.0435 0.0039 0.1742 -0.0435 0.2845 -0.1313 -0.0082 Pz C 5 0.1113 -0.3106 0.0139 0.1381 0.3176 -0.0273 0.0267 0.0058 S C 6 -0.0437 0.0000 -0.0011 0.0546 0.0250 -0.0163 0.0084 0.0002 Px C 6 0.0082 0.0361 0.3854 0.0082 -0.0040 0.0939 0.2070 0.0317 Py C 6 -0.1689 -0.1636 0.0147 0.0065 0.0640 -0.3129 0.1503 -0.0002 Pz C 6 0.1261 0.0766 -0.0173 0.2278 -0.2261 -0.0288 0.0066 -0.0015 S O 7 0.0165 0.1251 -0.0079 -0.2023 0.0764 0.1126 -0.0543 0.0007 Px O 7 0.0037 0.0205 0.1389 -0.0145 0.0028 0.2712 0.5748 -0.0139 Py O 7 0.0746 0.3848 -0.0338 -0.3467 0.2393 0.2419 -0.1433 0.0012 Pz O 7 -0.0999 -0.1399 0.0158 -0.1009 0.2515 0.0507 -0.0194 0.0001 S C 8 0.0079 -0.0340 0.0044 0.0027 -0.0133 -0.0210 0.0111 0.0007 Px C 8 -0.0098 -0.0476 -0.3531 0.0142 -0.0001 -0.1351 -0.2713 -0.0148 Py C 8 -0.0146 0.0501 0.0016 0.4193 -0.1269 -0.1705 0.0946 -0.0023 Pz C 8 0.1394 0.4504 -0.0480 0.1608 -0.1501 0.0393 -0.0257 -0.0014 S H 9 -0.1722 0.1597 -0.0136 0.0741 0.1740 -0.1767 0.0808 -0.0004 S H 10 -0.3079 -0.0008 0.0025 0.1086 0.0563 0.2407 -0.1068 0.0008 S H 11 -0.0430 -0.0175 0.0072 -0.2455 -0.2952 -0.0449 0.0157 -0.0002 S H 12 0.1849 -0.0285 -0.0008 -0.0700 0.2301 -0.1851 0.0852 0.0004 S H 13 0.2874 -0.1289 0.0066 0.1554 0.0400 0.2126 -0.0919 -0.0005 S H 14 0.0003 -0.0317 0.2209 -0.2109 0.0800 0.1655 0.1657 0.0053 S H 15 -0.0020 -0.0620 -0.2229 -0.1712 0.0639 -0.0385 -0.2451 -0.0038 S H 16 0.0850 0.2875 -0.0127 0.2793 -0.1623 -0.0534 0.0438 -0.0010 Root No. 21 22 23 24 25 26 27 28 4 a" 5 a" 6 a" 16 a' 7 a" 17 a' 18 a' 19 a' -8.975 0.194 0.417 1.810 2.597 3.992 4.423 4.617 S C 1 -0.0017 -0.0005 0.0008 -0.0167 0.0019 -0.1221 0.0961 -0.0754 Px C 1 -0.3485 0.4835 -0.2191 -0.0015 -0.3829 0.0013 0.0006 -0.0032 Py C 1 -0.0085 0.0053 -0.0009 0.0209 -0.0041 -0.2070 0.4229 -0.0064 Pz C 1 0.0051 -0.0083 0.0046 0.0280 0.0054 0.1014 0.3694 -0.0627 S C 2 0.0001 -0.0003 0.0003 0.0481 -0.0015 0.0411 0.0946 0.1055 Px C 2 0.2260 -0.5075 -0.3320 0.0112 0.4008 0.0048 0.0040 -0.0021 Py C 2 0.0026 -0.0033 -0.0021 0.0075 0.0021 -0.0951 0.1698 0.2142 Pz C 2 -0.0037 0.0077 0.0060 0.0852 -0.0089 0.2066 0.2581 -0.1219 S C 3 0.0001 -0.0005 0.0002 0.0170 -0.0008 0.0429 0.0164 0.0547 Px C 3 0.5159 -0.0058 0.5443 -0.0141 -0.4049 0.0016 -0.0011 -0.0052 Py C 3 0.0032 -0.0003 0.0050 0.0126 -0.0051 -0.1199 0.1942 0.4050 Pz C 3 -0.0062 -0.0004 -0.0071 0.0138 0.0047 0.0983 0.1004 -0.0499 S C 4 -0.0001 -0.0002 0.0003 0.0558 -0.0008 0.0784 -0.0261 -0.1060 Px C 4 0.1444 0.5310 -0.2765 0.0142 0.4117 0.0035 0.0015 -0.0020 Py C 4 0.0024 0.0057 -0.0025 0.0331 0.0025 -0.0331 0.1746 0.3301 Pz C 4 -0.0031 -0.0068 0.0044 0.0958 -0.0079 0.1594 0.2340 -0.0162 S C 5 0.0019 0.0002 -0.0021 -0.0951 0.0010 0.0742 0.0337 -0.0840 Px C 5 -0.3822 -0.4730 -0.2512 -0.0085 -0.4001 0.0029 0.0032 -0.0092 Py C 5 -0.0092 -0.0078 -0.0020 0.0818 -0.0075 -0.1778 -0.0418 0.2807 Pz C 5 0.0075 0.0061 0.0009 -0.0436 0.0042 0.2748 0.2784 -0.1777 S C 6 0.0001 -0.0014 0.0016 0.2276 -0.0064 0.1524 -0.4055 0.3362 Px C 6 -0.4018 -0.0450 0.6041 -0.0002 0.4299 0.0175 -0.0007 0.0026 Py C 6 -0.0026 -0.0012 0.0090 0.1263 0.0022 -0.2502 0.2550 0.2366 Pz C 6 0.0054 -0.0008 -0.0054 0.3996 -0.0169 0.4487 0.1235 0.0252 S O 7 0.0025 0.0014 -0.0056 -0.2520 0.0033 -0.0189 -0.0011 -0.0005 Px O 7 0.4630 0.0207 -0.1961 0.0239 -0.1123 -0.0059 -0.0010 -0.0037 Py O 7 -0.0144 -0.0027 0.0123 0.5338 -0.0059 -0.0414 -0.0675 -0.0968 Pz O 7 -0.0016 -0.0006 -0.0010 0.0859 -0.0060 0.4304 -0.0285 0.2780 S C 8 -0.0025 -0.0004 0.0055 0.1747 -0.0006 -0.0886 -0.0023 -0.0493 Px C 8 -0.0660 -0.0085 -0.0077 0.0184 -0.0106 -0.0066 0.0013 0.0021 Py C 8 0.0020 -0.0028 0.0090 0.3699 -0.0021 -0.1646 -0.0314 -0.0402 Pz C 8 0.0068 0.0018 -0.0121 -0.4408 0.0023 0.3263 0.0043 0.2920 S H 9 0.0010 0.0011 -0.0005 -0.0458 0.0002 -0.1862 0.0123 0.1368 S H 10 -0.0011 0.0004 0.0004 -0.0066 -0.0006 -0.0779 0.2309 0.0952 S H 11 -0.0004 0.0005 0.0004 0.0229 -0.0009 0.0727 0.1682 -0.0280 S H 12 0.0016 0.0005 -0.0003 -0.0317 0.0008 0.1045 0.0534 -0.2270 S H 13 -0.0007 0.0008 -0.0004 -0.0569 0.0026 0.0119 -0.1382 -0.1741 S H 14 0.0788 0.0019 -0.0285 0.0418 -0.0217 0.0198 -0.0236 0.0597 S H 15 -0.0860 -0.0028 0.0310 0.0331 0.0220 0.0023 -0.0240 0.0283 S H 16 0.0095 0.0004 -0.0031 -0.0315 -0.0005 -0.1831 0.0272 -0.2249 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.302604 4.3026 1.07436 3.22825 2 C -0.073529 4.0735 1.08427 2.98926 3 C -0.226863 4.2269 1.07661 3.15026 4 C -0.077490 4.0775 1.08489 2.99260 5 C -0.254948 4.2549 1.07676 3.17819 6 C 0.254319 3.7457 1.08723 2.65845 7 O -0.320166 6.3202 1.86566 4.45450 8 C -0.202264 4.2023 1.08681 3.11545 9 H 0.160755 0.8392 0.83925 10 H 0.146151 0.8538 0.85385 11 H 0.153709 0.8463 0.84629 12 H 0.149793 0.8502 0.85021 13 H 0.171028 0.8290 0.82897 14 H 0.133949 0.8661 0.86605 15 H 0.134221 0.8658 0.86578 16 H 0.153940 0.8461 0.84606 DIPOLE X Y Z TOTAL POINT-CHG. -0.098 -1.316 0.514 1.416 HYBRID 0.013 0.087 0.259 0.274 SUM -0.085 -1.229 0.774 1.454 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.074357 PX C 1 0.001457 1.142784 PY C 1 -0.060474 0.001815 1.042253 PZ C 1 0.042864 -0.001035 -0.048599 1.043209 S C 2 0.303895 -0.006717 -0.074077 -0.478282 1.084271 PX C 2 0.006350 0.652227 0.004235 -0.019480 -0.000026 0.942499 PY C 2 0.089617 0.002134 0.083625 -0.118264 -0.064842 -0.000707 PZ C 2 0.482912 -0.018970 -0.127464 -0.623254 -0.032801 0.000404 S C 3 0.004003 0.000074 -0.005351 0.006035 0.305220 -0.007659 PX C 3 -0.000509 -0.066013 -0.001376 0.001132 0.007672 0.680366 PY C 3 -0.001876 -0.000689 0.011200 -0.015072 -0.370136 0.013859 PZ C 3 -0.007908 0.001292 0.011050 0.019243 0.321601 -0.015453 S C 4 -0.023491 0.000500 -0.012024 0.018374 0.001745 -0.000128 PX C 4 0.000054 -0.319294 -0.003431 0.005822 -0.000133 0.025000 PY C 4 0.016653 -0.003950 -0.004900 -0.023034 0.002719 0.000234 PZ C 4 -0.005244 0.004042 -0.014897 -0.007446 -0.010337 -0.000417 S C 5 -0.008142 -0.000639 -0.019776 -0.000448 -0.024105 0.000095 PX C 5 0.000250 0.040946 0.000546 -0.000521 -0.000090 -0.325988 PY C 5 0.021233 0.001379 0.037475 0.017205 0.018950 -0.004901 PZ C 5 -0.007673 -0.001026 -0.026145 0.004811 0.011606 0.003316 S C 6 0.327553 -0.002084 0.486710 0.186457 -0.006162 -0.000351 PX C 6 0.002704 0.637662 0.010326 -0.007143 -0.000014 0.010748 PY C 6 -0.444734 0.009656 -0.547941 -0.236217 -0.007854 -0.000181 PZ C 6 -0.121939 -0.006520 -0.190424 0.062430 -0.016241 -0.000659 S O 7 0.019857 -0.002949 0.036845 -0.011350 0.010725 0.000453 PX O 7 -0.001210 -0.192311 -0.003977 0.003602 -0.000797 -0.019527 PY O 7 0.061080 0.004880 0.055855 0.045939 -0.026923 -0.000653 PZ O 7 0.027366 0.000557 0.036053 0.034462 -0.034273 -0.000748 S C 8 -0.027304 0.002589 -0.005066 -0.011925 0.005376 0.000501 PX C 8 0.000584 0.000219 -0.001720 0.001443 -0.000343 -0.006057 PY C 8 -0.001569 0.003306 -0.039690 0.008323 -0.004016 -0.001314 PZ C 8 0.015268 -0.005126 0.024828 -0.011019 0.002288 -0.000191 S H 9 0.569758 0.015745 -0.612870 0.507943 -0.005433 0.000642 S H 10 -0.015064 0.000243 0.001117 0.012526 0.567149 0.001066 S H 11 0.041263 -0.001177 -0.009328 -0.059391 -0.013025 0.000368 S H 12 0.006671 -0.000331 0.000599 -0.005175 0.041295 -0.000627 S H 13 0.036503 -0.000225 0.052879 0.017574 0.011953 0.000144 S H 14 0.002017 -0.029604 0.009621 0.008478 0.000985 -0.000224 S H 15 0.001434 0.028844 0.010550 0.005576 0.001380 0.000440 S H 16 0.009105 -0.002160 -0.009052 0.006145 0.002110 -0.000302 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY C 2 1.064041 PZ C 2 0.026395 0.982718 S C 3 0.378614 -0.308156 1.076605 PX C 3 0.012704 -0.016322 -0.000849 1.078743 PY C 3 -0.334424 0.373589 -0.011859 0.000869 0.991668 PZ C 3 0.365270 -0.203335 -0.072903 -0.000006 0.016631 1.079847 S C 4 -0.006228 -0.008685 0.301591 -0.001790 0.456729 0.172765 PX C 4 0.000100 -0.000310 0.003058 0.640963 0.008893 -0.005365 PY C 4 0.011060 -0.011899 -0.460241 0.008426 -0.562191 -0.235047 PZ C 4 0.008800 0.003063 -0.158023 -0.005734 -0.243617 0.017776 S C 5 -0.017523 -0.000448 0.004281 0.000536 0.000052 -0.008009 PX C 5 -0.002092 0.004772 -0.000029 -0.056278 -0.000496 0.000721 PY C 5 0.007126 0.011822 0.007567 -0.001623 0.013604 -0.008996 PZ C 5 0.016295 -0.019924 0.003508 0.001440 0.017305 0.015842 S C 6 -0.013776 -0.017259 -0.030877 -0.000288 -0.004714 -0.022259 PX C 6 -0.000260 -0.000428 0.000205 -0.310017 -0.001815 0.004145 PY C 6 0.008634 0.000602 0.001827 -0.003815 -0.032179 0.007507 PZ C 6 -0.019872 -0.030452 0.016140 0.004517 0.009288 0.011720 S O 7 0.005291 0.018425 0.000219 0.001536 0.001576 -0.001862 PX O 7 -0.000431 -0.001095 -0.000221 0.123343 0.000700 -0.001590 PY O 7 -0.008240 -0.044904 -0.005545 -0.003428 0.000888 -0.000706 PZ O 7 -0.013606 -0.053881 -0.009765 -0.000238 -0.000207 -0.005151 S C 8 0.002071 0.005800 -0.000944 -0.001728 -0.000136 0.000106 PX C 8 -0.000080 -0.000587 0.000086 0.000520 -0.000202 0.000214 PY C 8 -0.000880 -0.007840 0.001604 -0.001577 -0.003963 0.003718 PZ C 8 -0.000624 0.008134 0.001070 0.003413 0.002978 -0.002166 S H 9 0.000240 0.001499 0.039579 0.000571 -0.044921 0.037654 S H 10 -0.754426 -0.273448 -0.014046 -0.000516 0.011637 -0.008448 S H 11 -0.007039 0.002080 0.569421 -0.009347 -0.138689 -0.787717 S H 12 0.046399 -0.035554 -0.014386 0.000169 -0.014404 -0.004188 S H 13 0.005895 0.005733 0.040665 0.000084 0.056659 0.021003 S H 14 0.000640 0.000056 -0.000988 0.014722 0.000460 -0.000707 S H 15 0.000731 0.000904 -0.000835 -0.015530 0.000353 -0.000327 S H 16 0.001047 0.004400 0.002537 0.001728 -0.000691 0.001677 S C 4 PX C 4 PY C 4 PZ C 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S C 4 1.084891 PX C 4 -0.001061 0.943630 PY C 4 0.051323 -0.001782 1.036236 PZ C 4 -0.054174 0.001501 -0.047248 1.012732 S C 5 0.309136 0.005182 0.082608 0.490435 1.076763 PX C 5 -0.004301 0.693153 0.005266 -0.013797 -0.001876 1.105369 PY C 5 -0.093092 0.007711 0.083605 -0.127206 0.080024 0.002266 PZ C 5 -0.475120 -0.014332 -0.139338 -0.612252 0.013428 -0.002824 S C 6 -0.006676 -0.000104 0.006921 -0.022732 0.318255 0.009755 PX C 6 -0.000357 0.027589 0.000135 -0.000635 -0.007733 0.605451 PY C 6 0.000144 0.000061 0.009448 -0.018743 0.367503 0.017473 PZ C 6 -0.016435 -0.000654 0.004582 -0.028661 -0.270241 -0.015171 S O 7 0.015823 -0.000212 0.001489 0.027910 -0.021238 -0.002746 PX O 7 -0.001562 -0.037936 -0.000711 -0.002181 0.004081 -0.170338 PY O 7 -0.019158 0.000371 -0.002565 -0.038775 0.007334 0.005630 PZ O 7 -0.034445 0.000126 -0.008439 -0.052150 0.030397 0.000592 S C 8 -0.004319 -0.000249 0.000321 -0.009402 0.024336 0.003358 PX C 8 -0.000444 0.008129 0.000045 -0.001124 0.001824 -0.004871 PY C 8 -0.008024 0.000546 -0.000537 -0.018824 0.036579 0.003606 PZ C 8 0.014051 -0.000047 0.001862 0.027870 -0.051237 -0.006430 S H 9 0.011414 -0.000208 -0.003341 0.006911 0.036293 0.001110 S H 10 0.042091 0.000510 -0.057175 -0.017471 0.007254 0.000117 S H 11 -0.012783 -0.000303 0.007408 0.000063 0.040997 -0.000166 S H 12 0.567531 -0.013163 0.610462 -0.518985 -0.016284 -0.000061 S H 13 -0.008522 -0.000345 -0.000474 -0.003086 0.569472 -0.008064 S H 14 -0.001019 -0.004967 -0.000026 -0.001818 0.002881 -0.016959 S H 15 -0.000257 0.005208 0.000262 -0.000637 0.001099 0.018376 S H 16 0.006494 -0.000365 0.001259 0.010195 -0.009237 -0.002425 PY C 5 PZ C 5 S C 6 PX C 6 PY C 6 PZ C 6 ------------------------------------------------------------------------------ PY C 5 1.075703 PZ C 5 0.043878 0.997114 S C 6 -0.390960 0.337451 1.087229 PX C 6 0.017703 -0.013730 -0.001022 0.893804 PY C 6 -0.342018 0.377180 -0.013907 -0.000472 0.962350 PZ C 6 0.348954 -0.156779 -0.061866 -0.001479 -0.039589 0.802298 S O 7 0.000240 -0.033201 0.099230 0.005252 0.075222 0.270124 PX O 7 -0.005666 0.006116 -0.008266 0.340630 -0.002933 -0.020213 PY O 7 0.000109 0.049388 -0.191964 -0.009171 0.049731 -0.379692 PZ O 7 -0.014684 0.027984 -0.426155 -0.012081 -0.180255 -0.667051 S C 8 -0.020563 0.031450 0.026124 0.000767 0.013547 0.025570 PX C 8 -0.001387 0.002576 0.001379 -0.022208 -0.000090 -0.001002 PY C 8 -0.028542 0.049814 0.039405 0.000091 0.010097 -0.003585 PZ C 8 0.039744 -0.062094 -0.001589 0.002105 0.013593 0.054933 S H 9 -0.046105 0.034496 0.001599 0.000933 0.011326 0.031477 S H 10 -0.002537 -0.003913 0.047673 0.000593 -0.052912 -0.008157 S H 11 -0.010991 -0.057224 0.007104 -0.000170 -0.002403 -0.012786 S H 12 0.003995 0.009595 0.048597 -0.001173 0.048123 -0.028341 S H 13 0.744089 0.279701 0.004459 0.000179 0.005682 0.035203 S H 14 -0.004167 0.004205 -0.010029 0.020581 -0.002409 -0.014028 S H 15 -0.002104 0.001917 -0.004930 -0.023912 0.000245 -0.004546 S H 16 0.007096 -0.009999 0.057150 0.004063 0.014837 0.089273 S O 7 PX O 7 PY O 7 PZ O 7 S C 8 PX C 8 ------------------------------------------------------------------------------ S O 7 1.865661 PX O 7 0.010422 1.882088 PY O 7 0.266764 -0.023419 1.358833 PZ O 7 0.083611 0.000713 0.040539 1.213584 S C 8 0.075379 -0.011765 -0.307828 0.237540 1.086811 PX C 8 0.008206 0.102171 -0.022295 0.015700 -0.002509 1.143863 PY C 8 0.174783 -0.018983 -0.411412 0.361023 -0.072114 -0.006883 PZ C 8 -0.201467 0.022949 0.572756 -0.289317 0.078329 0.007705 S H 9 -0.012995 0.000994 0.033241 0.026240 0.007097 0.001924 S H 10 0.000103 0.000018 0.014821 0.014931 -0.001655 -0.000064 S H 11 0.004652 -0.000349 -0.007181 -0.007617 -0.000316 -0.000207 S H 12 -0.007069 0.001112 0.010673 0.012558 0.005208 0.000469 S H 13 -0.011391 0.001371 0.031362 0.030654 0.004411 0.000509 S H 14 0.024660 0.069867 0.036178 0.006535 0.525359 -0.682786 S H 15 0.020486 -0.072155 0.038936 0.005917 0.526064 0.706410 S H 16 -0.024694 0.005654 0.014415 0.012764 0.516370 -0.045636 PY C 8 PZ C 8 S H 9 S H 10 S H 11 S H 12 ------------------------------------------------------------------------------ PY C 8 1.012004 PZ C 8 0.172934 0.959587 S H 9 -0.002019 -0.030387 0.839245 S H 10 -0.002917 0.001226 -0.023013 0.853849 S H 11 -0.003415 0.003745 -0.008039 -0.022145 0.846291 S H 12 0.009240 -0.012568 0.008097 -0.012370 -0.021647 0.850207 S H 13 0.008742 -0.014345 -0.010906 0.007905 -0.008696 -0.022691 S H 14 -0.464898 -0.117297 0.023526 0.001368 0.000049 0.001016 S H 15 -0.440883 -0.043524 0.020278 0.001190 0.000239 0.000486 S H 16 0.463675 0.692139 -0.001154 -0.002162 0.000829 -0.003089 S H 13 S H 14 S H 15 S H 16 ------------------------------------------------------ S H 13 0.828972 S H 14 0.001448 0.866051 S H 15 0.000671 0.000246 0.865779 S H 16 -0.005057 0.014792 0.012283 0.846060 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.07436 1.14278 1.04225 1.04321 2 C 1.08427 0.94250 1.06404 0.98272 3 C 1.07661 1.07874 0.99167 1.07985 4 C 1.08489 0.94363 1.03624 1.01273 5 C 1.07676 1.10537 1.07570 0.99711 6 C 1.08723 0.89380 0.96235 0.80230 7 O 1.86566 1.88209 1.35883 1.21358 8 C 1.08681 1.14386 1.01200 0.95959 9 H 0.83925 10 H 0.85385 11 H 0.84629 12 H 0.85021 13 H 0.82897 14 H 0.86605 15 H 0.86578 16 H 0.84606 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 0.988974 P-SIGMA C 1 0.000000 1.952327 P-PI C 1 0.000000 0.000000 1.013404 S-SIGMA C 2 0.092352 0.234258 0.000028 0.987618 P-SIGMA C 2 0.241190 0.415068 0.000042 0.000000 1.964661 P-PI C 2 0.000086 0.000007 0.436717 0.000000 0.000000 1.020958 S-SIGMA C 3 0.000016 0.000056 0.000009 0.093159 0.238298 0.000069 P-SIGMA C 3 0.000046 0.000385 0.000199 0.240432 0.415235 0.000005 P-PI C 3 0.000020 0.000144 0.004480 0.000055 0.000037 0.474655 S-SIGMA C 4 0.000552 0.000442 0.000041 0.000003 0.000021 0.000093 P-SIGMA C 4 0.000260 0.000165 0.000039 0.000020 0.000129 0.000109 P-PI C 4 0.000044 0.000004 0.102651 0.000094 0.000106 0.000633 S-SIGMA C 5 0.000066 0.000375 0.000016 0.000581 0.000277 0.000030 P-SIGMA C 5 0.000495 0.001442 0.000541 0.000473 0.000169 0.000003 P-PI C 5 0.000015 0.000406 0.001698 0.000021 0.000022 0.106989 S-SIGMA C 6 0.107291 0.271338 0.000319 0.000038 0.000487 0.000000 P-SIGMA C 6 0.211795 0.377758 0.000009 0.000305 0.000560 0.000055 P-PI C 6 0.000870 0.001826 0.423510 0.000020 0.000779 0.000119 S-SIGMA O 7 0.000394 0.000307 0.001188 0.000115 0.000341 0.000027 P-SIGMA O 7 0.003868 0.007370 0.000053 0.001876 0.004549 0.000529 P-PI O 7 0.000613 0.000285 0.037046 0.000024 0.000070 0.000409 S-SIGMA C 8 0.000746 0.000165 0.000010 0.000029 0.000037 0.000001 P-SIGMA C 8 0.000208 0.000024 0.000278 0.000002 0.000035 0.000005 P-PI C 8 0.000028 0.000001 0.002122 0.000020 0.000088 0.000040 S-SIGMA H 9 0.324624 0.633857 0.000006 0.000030 0.000002 0.000001 S-SIGMA H 10 0.000227 0.000117 0.000041 0.321658 0.643933 0.000001 S-SIGMA H 11 0.001703 0.003197 0.000419 0.000170 0.000023 0.000031 S-SIGMA H 12 0.000044 0.000014 0.000013 0.001705 0.003087 0.000330 S-SIGMA H 13 0.001332 0.002772 0.000333 0.000143 0.000056 0.000011 S-SIGMA H 14 0.000004 0.000323 0.000717 0.000001 0.000000 0.000000 S-SIGMA H 15 0.000002 0.000212 0.000762 0.000002 0.000001 0.000000 S-SIGMA H 16 0.000083 0.000008 0.000116 0.000004 0.000020 0.000000 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 0.988675 P-SIGMA C 3 0.000000 1.962665 P-PI C 3 0.000000 0.000000 1.018679 S-SIGMA C 4 0.090957 0.238397 0.000055 0.987223 P-SIGMA C 4 0.236743 0.420199 0.000030 0.000000 1.964118 P-PI C 4 0.000059 0.000010 0.421777 0.000000 0.000000 1.021184 S-SIGMA C 5 0.000018 0.000037 0.000028 0.095565 0.247295 0.000083 P-SIGMA C 5 0.000057 0.000361 0.000161 0.234407 0.405794 0.000019 P-PI C 5 0.000012 0.000185 0.003282 0.000016 0.000061 0.492509 S-SIGMA C 6 0.000953 0.000517 0.000001 0.000045 0.000563 0.000002 P-SIGMA C 6 0.000263 0.000177 0.000001 0.000239 0.000380 0.000037 P-PI C 6 0.000001 0.000000 0.097302 0.000031 0.000866 0.000762 S-SIGMA O 7 0.000000 0.000002 0.000006 0.000250 0.000757 0.000025 P-SIGMA O 7 0.000115 0.000026 0.000002 0.001014 0.002083 0.000191 P-PI O 7 0.000011 0.000000 0.015228 0.000542 0.001950 0.001522 S-SIGMA C 8 0.000001 0.000000 0.000003 0.000019 0.000082 0.000007 P-SIGMA C 8 0.000001 0.000006 0.000021 0.000251 0.000909 0.000138 P-PI C 8 0.000003 0.000014 0.000017 0.000011 0.000081 0.000075 S-SIGMA H 9 0.001567 0.003011 0.000425 0.000130 0.000049 0.000010 S-SIGMA H 10 0.000197 0.000178 0.000029 0.001772 0.003240 0.000335 S-SIGMA H 11 0.324240 0.639820 0.000001 0.000163 0.000027 0.000028 S-SIGMA H 12 0.000207 0.000192 0.000033 0.322091 0.642183 0.000000 S-SIGMA H 13 0.001654 0.003206 0.000446 0.000073 0.000008 0.000002 S-SIGMA H 14 0.000001 0.000011 0.000206 0.000001 0.000001 0.000027 S-SIGMA H 15 0.000001 0.000010 0.000231 0.000000 0.000000 0.000028 S-SIGMA H 16 0.000006 0.000003 0.000004 0.000042 0.000097 0.000008 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 5 C 5 C 5 C 6 C 6 C 6 ------------------------------------------------------------------------------ S-SIGMA C 5 0.987520 P-SIGMA C 5 0.000000 1.953649 P-PI C 5 0.000000 0.000000 1.019045 S-SIGMA C 6 0.101286 0.266622 0.000196 0.988369 P-SIGMA C 6 0.207610 0.389460 0.000018 0.000000 1.882846 P-PI C 6 0.000539 0.001050 0.382671 0.000000 0.000000 1.058211 S-SIGMA O 7 0.000451 0.001009 0.000101 0.009846 0.078622 0.000031 P-SIGMA O 7 0.000719 0.000238 0.000122 0.214729 0.580975 0.003962 P-PI O 7 0.000275 0.002968 0.029225 0.003798 0.018683 0.137144 S-SIGMA C 8 0.000592 0.001402 0.000021 0.000682 0.000443 0.000394 P-SIGMA C 8 0.003902 0.008458 0.000083 0.000144 0.002422 0.000600 P-PI C 8 0.000065 0.000251 0.000025 0.001414 0.000051 0.000743 S-SIGMA H 9 0.001317 0.003011 0.000306 0.000003 0.000061 0.001059 S-SIGMA H 10 0.000053 0.000014 0.000008 0.002273 0.002069 0.000798 S-SIGMA H 11 0.001681 0.002988 0.000408 0.000050 0.000169 0.000000 S-SIGMA H 12 0.000265 0.000067 0.000041 0.002362 0.002333 0.000787 S-SIGMA H 13 0.324298 0.631919 0.000048 0.000020 0.000007 0.001265 S-SIGMA H 14 0.000008 0.000091 0.000232 0.000101 0.000300 0.000327 S-SIGMA H 15 0.000001 0.000048 0.000298 0.000024 0.000137 0.000455 S-SIGMA H 16 0.000085 0.000132 0.000024 0.003266 0.007905 0.000301 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI O 7 O 7 O 7 C 8 C 8 C 8 ------------------------------------------------------------------------------ S-SIGMA O 7 0.172368 P-SIGMA O 7 0.000000 1.656468 P-PI O 7 0.000000 0.000000 0.308426 S-SIGMA C 8 0.005682 0.149421 0.001901 0.981122 P-SIGMA C 8 0.070673 0.672101 0.023161 0.000000 2.869376 P-PI C 8 0.000532 0.003563 0.024595 0.000000 0.000000 0.036782 S-SIGMA H 9 0.000169 0.001665 0.000130 0.000050 0.000658 0.000273 S-SIGMA H 10 0.000000 0.000440 0.000003 0.000003 0.000000 0.000010 S-SIGMA H 11 0.000022 0.000080 0.000030 0.000000 0.000014 0.000012 S-SIGMA H 12 0.000050 0.000081 0.000192 0.000027 0.000231 0.000012 S-SIGMA H 13 0.000130 0.000000 0.001925 0.000019 0.000268 0.000015 S-SIGMA H 14 0.000608 0.003260 0.002973 0.276002 0.695008 0.001078 S-SIGMA H 15 0.000420 0.003357 0.003401 0.276744 0.694288 0.000999 S-SIGMA H 16 0.000610 0.000080 0.000323 0.266638 0.695490 0.000644 S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA H 9 H 10 H 11 H 12 H 13 H 14 ------------------------------------------------------------------------------ S-SIGMA H 9 0.974158 S-SIGMA H 10 0.000530 0.978640 S-SIGMA H 11 0.000065 0.000490 0.976374 S-SIGMA H 12 0.000066 0.000153 0.000469 0.977562 S-SIGMA H 13 0.000119 0.000062 0.000076 0.000515 0.970749 S-SIGMA H 14 0.000553 0.000002 0.000000 0.000001 0.000002 0.982058 S-SIGMA H 15 0.000411 0.000001 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 16 0.000001 0.000005 0.000001 0.000010 0.000026 0.000219 S-SIGMA S-SIGMA H 15 H 16 ------------------------------ S-SIGMA H 15 0.981985 S-SIGMA H 16 0.000151 0.976303 BONDING CONTRIBUTION OF EACH M.O. 1.5105 1.5602 1.9190 1.8783 1.7321 1.9283 1.8417 1.9064 1.9355 1.8074 1.4360 1.9700 2.0024 1.8641 1.9295 1.7731 1.9231 1.8163 1.3940 1.9160 1.5585 -2.0529 -2.0425 -1.9186 -2.0465 -1.9066 -1.9930 -1.9713 -1.9662 -1.9651 -1.9837 -1.9834 -1.9789 -1.9486 -1.9808 -1.9734 -1.9791 -1.9769 -1.9702 -1.9645 (VALENCIES) BOND ORDERS 1 C (3.955) 2 C 1.420 6 C 1.395 9 H 0.958 4 C 0.104 7 O 0.051 2 C (3.973) 3 C 1.462 1 C 1.420 10 H 0.966 5 C 0.109 3 C (3.970) 2 C 1.462 4 C 1.408 11 H 0.964 6 C 0.099 7 O 0.015 4 C (3.973) 5 C 1.476 3 C 1.408 12 H 0.964 1 C 0.104 5 C (3.960) 4 C 1.476 6 C 1.349 13 H 0.956 2 C 0.109 7 O 0.035 8 C 0.015 6 C (3.929) 1 C 1.395 5 C 1.349 7 O 1.048 3 C 0.099 16 H 0.011 7 O (2.137) 6 C 1.048 8 C 0.952 1 C 0.051 5 C 0.035 3 C 0.015 8 C (3.887) 14 H 0.972 15 H 0.972 16 H 0.963 7 O 0.952 5 C 0.015 9 H (0.974) 1 C 0.958 10 H (0.979) 2 C 0.966 11 H (0.976) 3 C 0.964 12 H (0.978) 4 C 0.964 13 H (0.971) 5 C 0.956 14 H (0.982) 8 C 0.972 15 H (0.982) 8 C 0.972 16 H (0.976) 8 C 0.963 6 C 0.011 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -1.444 Tot: -1.444 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -1815.4879 EV ELECTRON-ELECTRON (TWO-ELECTRON) 777.7192 EV TOTAL OF ONE-CENTER TERMS -1037.7687 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -222.0386 EV EXCHANGE ENERGY -96.5399 EV EXCHANGE + RESONANCE ENERGY: -318.5785 EV ELECTRON-ELECTRON REPULSION 4169.9425 EV ELECTRON-NUCLEAR ATTRACTION -8404.2986 EV NUCLEAR-NUCLEAR REPULSION 4328.1687 EV TOTAL ELECTROSTATIC INTERACTION 93.8126 EV GRAND TOTAL OF TWO-CENTER TERMS -224.7659 EV --------------------------------------- ETOT (EONE + ETWO) -1262.5346 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.14 SECONDS == MOPAC DONE ==