******************************************************************************* ** 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 17:33:31 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 = produit ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 0.23066000 * -0.94634000 * 1.12423000 * 2 C 0.10520000 * -1.12221000 * -0.28201000 * 3 C 0.07984000 * -0.04303000 * -1.06594000 * 4 C 0.17738000 * 1.23840000 * -0.47106000 * 5 C -0.00458000 * 1.37559000 * 0.91151000 * 6 C 0.02587000 * 0.32699000 * 1.68032000 * 7 O -0.14801000 * 0.46958000 * 3.08241000 * 8 C -0.11480000 * -0.67513000 * 3.92201000 * 9 C -0.05164000 * -0.18657000 * -2.57343000 * 10 C -0.07927000 * 1.05123000 * -3.45518000 * 11 O -0.13847000 * -1.34152000 * -3.09661000 * 12 H 0.47872000 * -1.77636000 * 1.75226000 * 13 H 0.03243000 * -2.10299000 * -0.70354000 * 14 H 0.38880000 * 2.09683000 * -1.07381000 * 15 H -0.16879000 * 2.34427000 * 1.33530000 * 16 H -0.89121000 * -1.35223000 * 3.63278000 * 17 H 0.83452000 * -1.15957000 * 3.82720000 * 18 H -0.26271000 * -0.37616000 * 4.93869000 * 19 H 0.73916000 * 1.01710000 * -4.14359000 * 20 H -1.00085000 * 1.08196000 * -3.99800000 * 21 H 0.00442000 * 1.92598000 * -2.84468000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.2307 -0.9463 1.1242 2 C 0.1052 -1.1222 -0.2820 3 C 0.0798 -0.0430 -1.0659 4 C 0.1774 1.2384 -0.4711 5 C -0.0046 1.3756 0.9115 6 C 0.0259 0.3270 1.6803 7 O -0.1480 0.4696 3.0824 8 C -0.1148 -0.6751 3.9220 9 C -0.0516 -0.1866 -2.5734 10 C -0.0793 1.0512 -3.4552 11 O -0.1385 -1.3415 -3.0966 12 H 0.4787 -1.7764 1.7523 13 H 0.0324 -2.1030 -0.7035 14 H 0.3888 2.0968 -1.0738 15 H -0.1688 2.3443 1.3353 16 H -0.8912 -1.3522 3.6328 17 H 0.8345 -1.1596 3.8272 18 H -0.2627 -0.3762 4.9387 19 H 0.7392 1.0171 -4.1436 20 H -1.0009 1.0820 -3.9980 21 H 0.0044 1.9260 -2.8447 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: C9 H10 O2 = 21 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 29 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 332.998 HEAT: -33.35575 CYCLE: 2 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 276.143 HEAT: -38.75140 CYCLE: 3 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 151.566 HEAT: -48.50960 CYCLE: 4 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 54.116 HEAT: -53.20240 CYCLE: 5 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 49.070 HEAT: -53.95607 CYCLE: 6 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 54.244 HEAT: -54.66468 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 75.384 HEAT: -54.72463 CYCLE: 8 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 37.535 HEAT: -55.86190 CYCLE: 9 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 22.782 HEAT: -56.22155 CYCLE: 10 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 20.109 HEAT: -56.49754 CYCLE: 11 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 26.103 HEAT: -56.78991 CYCLE: 12 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 27.109 HEAT: -57.14712 CYCLE: 13 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 36.105 HEAT: -57.50155 CYCLE: 14 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 34.474 HEAT: -57.73243 CYCLE: 15 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 29.450 HEAT: -57.91801 CYCLE: 16 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 17.829 HEAT: -58.27876 CYCLE: 17 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 18.917 HEAT: -58.55511 CYCLE: 18 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 17.496 HEAT: -58.93119 CYCLE: 19 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 20.698 HEAT: -59.25158 CYCLE: 20 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 31.128 HEAT: -59.34115 CYCLE: 21 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 17.690 HEAT: -59.55241 CYCLE: 22 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 18.430 HEAT: -59.57260 CYCLE: 23 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 14.851 HEAT: -59.64557 CYCLE: 24 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 10.067 HEAT: -59.68878 CYCLE: 25 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 6.989 HEAT: -59.71722 CYCLE: 26 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.909 HEAT: -59.74117 CYCLE: 27 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 10.284 HEAT: -59.74137 CYCLE: 28 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.701 HEAT: -59.78418 CYCLE: 29 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 4.316 HEAT: -59.80803 CYCLE: 30 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.907 HEAT: -59.83534 CYCLE: 31 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.143 HEAT: -59.85684 CYCLE: 32 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.533 HEAT: -59.87126 CYCLE: 33 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.447 HEAT: -59.88248 CYCLE: 34 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.174 HEAT: -59.89071 CYCLE: 35 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.784 HEAT: -59.90137 CYCLE: 36 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.998 HEAT: -59.91472 CYCLE: 37 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.379 HEAT: -59.93650 CYCLE: 38 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.555 HEAT: -59.96261 CYCLE: 39 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.317 HEAT: -59.99392 CYCLE: 40 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.685 HEAT: -60.01775 CYCLE: 41 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.182 HEAT: -60.02870 CYCLE: 42 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.704 HEAT: -60.03617 CYCLE: 43 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.555 HEAT: -60.04184 CYCLE: 44 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.163 HEAT: -60.04485 CYCLE: 45 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.126 HEAT: -60.04781 CYCLE: 46 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.455 HEAT: -60.05139 CYCLE: 47 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.195 HEAT: -60.05942 CYCLE: 48 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.627 HEAT: -60.06957 CYCLE: 49 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.252 HEAT: -60.08052 CYCLE: 50 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.594 HEAT: -60.09548 CYCLE: 51 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.149 HEAT: -60.10624 CYCLE: 52 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.590 HEAT: -60.12663 CYCLE: 53 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.753 HEAT: -60.13614 CYCLE: 54 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 1.249 HEAT: -60.14591 CYCLE: 55 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.436 HEAT: -60.15173 CYCLE: 56 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.523 HEAT: -60.15741 CYCLE: 57 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.638 HEAT: -60.16513 CYCLE: 58 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.915 HEAT: -60.17460 CYCLE: 59 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.433 HEAT: -60.18415 CYCLE: 60 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.040 HEAT: -60.19296 CYCLE: 61 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 2.459 HEAT: -60.20704 CYCLE: 62 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.381 HEAT: -60.21259 CYCLE: 63 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.285 HEAT: -60.21676 CYCLE: 64 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.003 HEAT: -60.22013 CYCLE: 65 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.482 HEAT: -60.22682 CYCLE: 66 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.616 HEAT: -60.23140 CYCLE: 67 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.866 HEAT: -60.24477 CYCLE: 68 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.328 HEAT: -60.25784 CYCLE: 69 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 4.417 HEAT: -60.26345 CYCLE: 70 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.651 HEAT: -60.27770 CYCLE: 71 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.092 HEAT: -60.29436 CYCLE: 72 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.232 HEAT: -60.31537 CYCLE: 73 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 5.355 HEAT: -60.35691 CYCLE: 74 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 9.511 HEAT: -60.42213 CYCLE: 75 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 5.734 HEAT: -60.46508 CYCLE: 76 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.694 HEAT: -60.52090 CYCLE: 77 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 11.881 HEAT: -60.54910 CYCLE: 78 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.772 HEAT: -60.61081 CYCLE: 79 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.572 HEAT: -60.63590 CYCLE: 80 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 4.488 HEAT: -60.66909 CYCLE: 81 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.824 HEAT: -60.68826 CYCLE: 82 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.138 HEAT: -60.71930 CYCLE: 83 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 4.186 HEAT: -60.74907 CYCLE: 84 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.552 HEAT: -60.77063 CYCLE: 85 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 4.499 HEAT: -60.79184 CYCLE: 86 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.830 HEAT: -60.80857 CYCLE: 87 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.546 HEAT: -60.84435 CYCLE: 88 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.745 HEAT: -60.86501 CYCLE: 89 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 2.484 HEAT: -60.89292 CYCLE: 90 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.720 HEAT: -60.90534 CYCLE: 91 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.846 HEAT: -60.91619 CYCLE: 92 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 2.344 HEAT: -60.92498 CYCLE: 93 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.441 HEAT: -60.92958 CYCLE: 94 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.829 HEAT: -60.93273 GRADIENT = 0.82892 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- PM7 GRAPHF AUX BONDS DENSITY PI ENPART +MMOK GRAPHF VECTORS Jobname = produit GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 20.288W) Sun May 2 17:33:31 2021 No. of days remaining = 166 FINAL HEAT OF FORMATION = -60.93274 KCAL/MOL = -254.94258 KJ/MOL TOTAL ENERGY = -1830.76048 EV ELECTRONIC ENERGY = -9106.43963 EV POINT GROUP: C1 CORE-CORE REPULSION = 7275.67915 EV COSMO AREA = 188.02 SQUARE ANGSTROMS COSMO VOLUME = 186.95 CUBIC ANGSTROMS GRADIENT NORM = 0.82892 = 0.18088 PER ATOM IONIZATION POTENTIAL = 9.308150 EV HOMO LUMO ENERGIES (EV) = -9.308 -0.395 NO. OF FILLED LEVELS = 29 MOLECULAR WEIGHT = 150.1768 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 19 H 18 9.42005 H 15 H 13 4.67327 H 20 H 17 1.92798 SCF CALCULATIONS = 104 WALL-CLOCK TIME = 0.598 SECONDS COMPUTATION TIME = 3.281 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -0.01945616 * -1.05493997 * 1.10817949 * 2 C 0.01636588 * -1.14870982 * -0.27982798 * 3 C 0.01570678 * 0.00013726 * -1.07668692 * 4 C -0.03210022 * 1.26334462 * -0.47414264 * 5 C -0.06894857 * 1.38312159 * 0.90491060 * 6 C -0.05564161 * 0.21443598 * 1.68793539 * 7 O -0.08731415 * 0.47516305 * 3.01724818 * 8 C 0.04499024 * -0.62956061 * 3.90274227 * 9 C 0.07574368 * -0.17650363 * -2.54380380 * 10 C -0.01490079 * 1.03455130 * -3.42808070 * 11 O 0.19396451 * -1.27874567 * -3.02907921 * 12 H -0.01930209 * -1.95548785 * 1.71210093 * 13 H 0.04607542 * -2.13379135 * -0.76016648 * 14 H -0.03639374 * 2.16566401 * -1.08790901 * 15 H -0.10431655 * 2.35403457 * 1.39166058 * 16 H -0.79029191 * -1.32703422 * 3.78832701 * 17 H 1.00964880 * -1.12690143 * 3.75892622 * 18 H 0.00439256 * -0.14328458 * 4.88773994 * 19 H 0.03291175 * 0.74647480 * -4.49015370 * 20 H -0.96012729 * 1.57190627 * -3.27985017 * 21 H 0.81022989 * 1.73420960 * -3.24470243 * CARTESIAN COORDINATES 1 C -0.019456157 -1.054939967 1.108179489 2 C 0.016365877 -1.148709822 -0.279827977 3 C 0.015706779 0.000137257 -1.076686924 4 C -0.032100221 1.263344622 -0.474142635 5 C -0.068948567 1.383121590 0.904910601 6 C -0.055641613 0.214435983 1.687935394 7 O -0.087314149 0.475163051 3.017248178 8 C 0.044990241 -0.629560607 3.902742270 9 C 0.075743685 -0.176503627 -2.543803801 10 C -0.014900788 1.034551302 -3.428080704 11 O 0.193964514 -1.278745674 -3.029079210 12 H -0.019302091 -1.955487850 1.712100930 13 H 0.046075420 -2.133791352 -0.760166480 14 H -0.036393742 2.165664014 -1.087909008 15 H -0.104316550 2.354034574 1.391660576 16 H -0.790291911 -1.327034220 3.788327010 17 H 1.009648804 -1.126901426 3.758926221 18 H 0.004392559 -0.143284581 4.887739941 19 H 0.032911745 0.746474803 -4.490153697 20 H -0.960127286 1.571906270 -3.279850166 21 H 0.810229887 1.734209596 -3.244702434 Empirical Formula: C9 H10 O2 = 21 atoms MOLECULAR POINT GROUP : C1 EIGENVECTORS Root No. 21 22 23 24 25 26 27 28 21 A 22 A 23 A 24 A 25 A 26 A 27 A 28 A -13.789 -13.028 -12.905 -12.766 -12.003 -11.848 -10.262 -10.124 S C 1 0.0090 -0.0360 -0.0050 0.0077 -0.0008 0.0046 -0.0010 -0.0170 Px C 1 0.3081 -0.0040 -0.1049 0.0211 0.0516 -0.1108 0.5563 -0.0213 Py C 1 0.0265 -0.1410 0.0136 0.0471 0.3151 0.1327 0.0069 -0.0165 Pz C 1 0.0691 0.0607 -0.0438 -0.2727 0.0703 0.0215 0.0152 0.0634 S C 2 0.0079 0.0183 0.0044 -0.0133 0.0082 0.0028 0.0000 0.0106 Px C 2 0.2807 -0.0127 0.0118 -0.0091 0.1120 -0.2575 0.4496 -0.0121 Py C 2 0.0446 -0.0053 -0.0405 -0.0862 -0.3038 -0.1183 0.0104 0.0679 Pz C 2 -0.0536 -0.0445 0.0413 0.2869 -0.0512 -0.0237 0.0094 -0.0572 S C 3 -0.0035 -0.0130 -0.0016 -0.0017 -0.0141 -0.0066 -0.0038 -0.1252 Px C 3 0.2929 -0.0304 0.1258 -0.0189 0.1174 -0.3346 -0.0265 -0.0066 Py C 3 -0.0729 0.0822 0.0511 0.1401 0.3019 0.1002 -0.0005 0.0153 Pz C 3 0.0229 0.2425 -0.0184 -0.1999 0.0352 -0.0074 0.0097 0.3234 S C 4 -0.0066 0.0164 0.0010 -0.0014 0.0026 0.0023 0.0017 0.0236 Px C 4 0.2877 -0.0079 -0.0078 -0.0026 0.1138 -0.2637 -0.4873 0.0193 Py C 4 0.0381 -0.1759 -0.0455 -0.1232 -0.2845 -0.1080 -0.0124 -0.0266 Pz C 4 0.1077 -0.0139 0.0356 0.2285 -0.0161 -0.0022 -0.0161 -0.0726 S C 5 -0.0094 0.0083 0.0069 0.0181 0.0017 -0.0066 0.0001 -0.0259 Px C 5 0.3183 -0.0043 -0.1212 0.0209 0.0437 -0.1009 -0.4950 0.0124 Py C 5 0.0275 0.0512 0.0352 0.1172 0.2825 0.1121 -0.0142 0.0133 Pz C 5 -0.0972 0.0513 -0.0355 -0.2261 0.0012 -0.0212 -0.0073 0.0799 S C 6 -0.0042 0.0226 0.0014 -0.0126 -0.0127 -0.0056 0.0006 -0.0045 Px C 6 0.3292 0.0062 -0.2098 0.0305 -0.0352 0.1656 0.0399 -0.0047 Py C 6 -0.0535 0.0382 -0.0332 -0.0835 -0.3055 -0.1221 0.0034 0.0129 Pz C 6 0.0406 0.1852 0.0490 0.2458 -0.0542 -0.0139 0.0006 0.0012 S O 7 0.0268 -0.1540 -0.0287 -0.1086 0.1065 0.0440 -0.0006 -0.0057 Px O 7 0.1094 0.0470 -0.2032 0.0445 -0.2242 0.5504 -0.0336 0.0013 Py O 7 0.0980 -0.2743 -0.0852 -0.2510 0.2118 0.1575 -0.0034 0.0076 Pz O 7 -0.0485 -0.1306 -0.0514 -0.2753 0.0708 0.0186 0.0007 0.0204 S C 8 -0.0113 0.0046 0.0046 0.0142 -0.0192 -0.0100 -0.0008 -0.0006 Px C 8 -0.3027 -0.0429 0.1821 -0.0436 0.1107 -0.2484 -0.0108 0.0001 Py C 8 -0.0345 0.2914 0.0678 0.1728 -0.1605 -0.0989 0.0013 0.0086 Pz C 8 0.1264 0.1424 0.0343 0.1903 0.0206 0.0195 0.0014 -0.0087 S C 9 0.0152 -0.0388 0.0075 0.0658 -0.0228 -0.0060 -0.0001 0.0010 Px C 9 0.0228 0.0028 0.3332 -0.0752 -0.0496 0.1133 0.0010 -0.0019 Py C 9 0.0994 -0.1590 0.0310 0.0480 -0.0660 -0.0118 0.0026 0.0745 Pz C 9 -0.0241 -0.1744 0.0338 0.1993 -0.0470 -0.0054 -0.0059 -0.1674 S C 10 0.0113 -0.0099 0.0027 0.0158 -0.0042 -0.0022 0.0034 0.1135 Px C 10 -0.2821 -0.0092 -0.4107 0.0943 0.0231 -0.0451 0.0119 0.0217 Py C 10 -0.0546 0.3100 -0.0393 -0.0896 0.0865 0.0235 -0.0096 -0.2928 Pz C 10 0.1298 0.3035 -0.0281 -0.1691 0.0238 -0.0028 0.0058 0.1900 S O 11 0.0568 -0.1392 0.0039 0.0697 -0.0427 -0.0140 -0.0002 -0.0004 Px O 11 0.0488 -0.0621 0.5901 -0.1010 -0.1602 0.3013 0.0051 0.0086 Py O 11 -0.0703 0.3343 0.0369 -0.2314 0.0835 0.0584 -0.0103 -0.3363 Pz O 11 -0.0882 0.0482 0.0458 0.1451 0.0620 0.0450 0.0238 0.7489 S H 12 0.0159 0.0748 -0.0364 -0.1617 -0.1776 -0.0734 0.0018 0.0341 S H 13 -0.0037 0.0258 0.0162 -0.0377 0.2493 0.0917 0.0001 0.0097 S H 14 -0.0240 -0.0747 -0.0491 -0.1992 -0.1881 -0.0734 0.0021 0.0390 S H 15 -0.0258 0.0531 0.0178 0.0082 0.2089 0.0750 0.0002 0.0252 S H 16 0.1771 -0.1303 -0.1515 -0.0837 -0.0062 0.2212 -0.0010 -0.0015 S H 17 -0.2049 -0.1485 0.1024 -0.1173 0.1350 -0.1710 -0.0017 -0.0011 S H 18 0.0766 0.2041 0.0447 0.2030 -0.0581 -0.0205 0.0018 -0.0034 S H 19 -0.0805 -0.2810 0.0154 0.1483 -0.0383 -0.0062 -0.0003 -0.0288 S H 20 0.1710 0.1429 0.2515 -0.1090 0.0120 0.0410 -0.0067 -0.0451 S H 21 -0.1571 0.1731 -0.2576 -0.0087 0.0541 -0.0228 0.0026 -0.0462 Root No. 29 30 31 32 33 34 35 36 29 A 30 A 31 A 32 A 33 A 34 A 35 A 36 A -9.308 -0.395 -0.046 1.281 1.484 2.414 3.293 3.622 S C 1 0.0008 -0.0016 0.0004 -0.0018 -0.0184 0.0023 -0.0609 -0.1005 Px C 1 -0.3334 -0.2113 -0.4331 0.2653 -0.0331 0.3364 -0.0040 0.0041 Py C 1 0.0013 -0.0064 -0.0065 0.0100 0.0162 0.0080 0.0361 -0.2093 Pz C 1 -0.0064 -0.0044 -0.0105 0.0123 0.0281 0.0087 0.1626 0.0347 S C 2 0.0012 0.0010 -0.0005 0.0117 0.0478 -0.0046 0.0586 -0.0375 Px C 2 0.1997 -0.2906 0.5683 -0.0613 -0.0113 -0.3965 -0.0030 0.0002 Py C 2 0.0026 -0.0024 0.0094 0.0049 -0.0014 -0.0115 0.0274 -0.1874 Pz C 2 0.0045 -0.0107 0.0151 0.0073 0.0831 -0.0094 0.1215 0.1988 S C 3 -0.0004 -0.0012 0.0003 0.0018 0.0077 -0.0030 -0.1963 0.0355 Px C 3 0.5259 0.4193 -0.0580 -0.1958 0.0479 0.4468 -0.0149 -0.0047 Py C 3 0.0134 0.0097 -0.0018 0.0019 0.0144 0.0054 0.0766 -0.2308 Pz C 3 0.0168 0.0148 -0.0026 -0.0032 0.0303 0.0167 0.4257 0.0971 S C 4 0.0009 -0.0030 0.0013 0.0037 0.0565 0.0024 0.0095 0.1033 Px C 4 0.1133 -0.4106 -0.4785 -0.0525 -0.0135 -0.3824 -0.0056 0.0028 Py C 4 0.0021 -0.0068 -0.0126 0.0095 0.0217 -0.0152 0.0491 -0.1279 Pz C 4 0.0061 -0.0119 -0.0130 0.0162 0.0972 -0.0136 0.1452 0.1087 S C 5 -0.0040 0.0026 -0.0008 -0.0144 -0.0973 0.0013 -0.0278 0.0581 Px C 5 -0.3950 -0.0680 0.4978 0.2579 -0.0306 0.3379 -0.0018 0.0009 Py C 5 -0.0043 -0.0044 0.0134 0.0205 0.0860 0.0055 -0.0608 -0.1913 Pz C 5 -0.0144 0.0013 0.0109 -0.0022 -0.0347 0.0107 0.1867 0.2225 S C 6 -0.0002 -0.0020 0.0002 0.0315 0.2285 -0.0113 -0.0652 0.1299 Px C 6 -0.3729 0.5223 -0.0665 -0.4100 0.0567 -0.3520 -0.0031 -0.0063 Py C 6 -0.0116 0.0107 -0.0013 0.0059 0.0891 -0.0105 -0.0225 -0.2917 Pz C 6 -0.0034 0.0025 -0.0007 0.0515 0.4052 -0.0203 0.0945 0.3441 S O 7 -0.0041 0.0072 -0.0006 -0.0393 -0.2489 0.0061 0.0073 -0.0170 Px O 7 0.4466 -0.1836 0.0169 0.1129 -0.0780 0.0938 0.0070 0.0130 Py O 7 0.0410 -0.0242 0.0019 0.0870 0.5095 -0.0070 -0.0536 -0.0505 Pz O 7 -0.0023 0.0011 0.0000 0.0167 0.1385 -0.0089 0.0783 0.3385 S C 8 0.0032 -0.0071 0.0011 0.0295 0.1735 -0.0021 -0.0320 -0.0725 Px C 8 -0.0671 -0.0019 0.0091 -0.0018 -0.0536 0.0090 0.0093 0.0195 Py C 8 -0.0028 -0.0133 0.0017 0.0662 0.4018 -0.0066 -0.0683 -0.1577 Pz C 8 -0.0073 0.0136 -0.0013 -0.0653 -0.3975 0.0065 0.0799 0.2321 S C 9 0.0008 0.0012 -0.0005 0.0039 0.0252 0.0009 0.5353 -0.0892 Px C 9 0.0183 0.3481 -0.0437 0.6455 -0.1021 -0.3133 -0.0312 0.0214 Py C 9 0.0038 0.0307 -0.0043 0.0651 -0.0018 -0.0379 0.2613 -0.1976 Pz C 9 0.0002 0.0115 -0.0018 0.0218 0.0219 -0.0044 0.1439 0.2042 S C 10 0.0018 0.0017 -0.0003 -0.0017 -0.0027 0.0032 -0.1720 0.0857 Px C 10 -0.0209 -0.0247 0.0086 -0.0127 0.0008 -0.0069 -0.0287 0.0159 Py C 10 -0.0038 -0.0049 0.0006 0.0031 0.0103 -0.0073 0.3535 -0.2109 Pz C 10 0.0036 0.0015 0.0001 -0.0032 -0.0058 0.0046 -0.2473 0.1581 S O 11 0.0004 -0.0009 -0.0001 0.0012 0.0022 -0.0021 0.0164 -0.0188 Px O 11 -0.2071 -0.2878 0.0357 -0.4121 0.0623 0.1686 0.0126 -0.0031 Py O 11 -0.0223 -0.0302 0.0039 -0.0370 0.0046 0.0113 -0.1045 0.0123 Pz O 11 -0.0160 -0.0118 0.0004 -0.0105 -0.0040 -0.0007 -0.0549 -0.0810 S H 12 -0.0025 0.0027 -0.0002 -0.0060 -0.0440 -0.0002 -0.0200 -0.1798 S H 13 0.0026 0.0006 0.0006 0.0001 -0.0068 0.0002 0.0727 -0.0923 S H 14 -0.0016 0.0013 -0.0009 -0.0065 -0.0306 0.0025 0.0772 0.1240 S H 15 0.0000 0.0010 0.0001 -0.0104 -0.0559 0.0028 -0.0148 0.0432 S H 16 0.0809 -0.0269 0.0036 0.0247 0.0296 0.0162 -0.0039 0.0087 S H 17 -0.0806 0.0266 -0.0027 -0.0153 0.0391 -0.0195 -0.0047 0.0083 S H 18 -0.0033 0.0018 -0.0011 -0.0052 -0.0324 0.0013 -0.0242 -0.1328 S H 19 -0.0018 0.0003 0.0003 0.0016 0.0012 -0.0004 0.0067 0.0468 S H 20 0.0120 0.0510 -0.0063 0.0973 -0.0162 -0.0519 -0.0562 0.0381 S H 21 -0.0111 -0.0511 0.0060 -0.0994 0.0147 0.0546 -0.0527 0.0353 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.331203 4.3312 1.07411 3.25710 2 C 0.001029 3.9990 1.09439 2.90458 3 C -0.246862 4.2469 1.07046 3.17640 4 C -0.033875 4.0339 1.08742 2.94645 5 C -0.282656 4.2827 1.07515 3.20750 6 C 0.291999 3.7080 1.09210 2.61590 7 O -0.312618 6.3126 1.86501 4.44761 8 C -0.203146 4.2031 1.08834 3.11480 9 C 0.505679 3.4943 1.10749 2.38684 10 C -0.545445 4.5454 1.06443 3.48101 11 O -0.470324 6.4703 1.87903 4.59130 12 H 0.168646 0.8314 0.83135 13 H 0.173736 0.8263 0.82626 14 H 0.153361 0.8466 0.84664 15 H 0.175104 0.8249 0.82490 16 H 0.137282 0.8627 0.86272 17 H 0.138298 0.8617 0.86170 18 H 0.155755 0.8442 0.84424 19 H 0.180742 0.8193 0.81926 20 H 0.172526 0.8275 0.82747 21 H 0.171971 0.8280 0.82803 DIPOLE X Y Z TOTAL POINT-CHG. -0.131 1.403 2.512 2.880 HYBRID -0.018 0.052 0.187 0.195 SUM -0.149 1.455 2.699 3.070 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.074108 PX C 1 -0.000050 1.165234 PY C 1 -0.067522 0.000821 1.053716 PZ C 1 0.037286 0.003747 -0.052153 1.038145 S C 2 0.305478 0.011440 -0.026190 -0.485953 1.094394 PX C 2 -0.013591 0.667740 0.010192 0.033903 0.002500 0.861701 PY C 2 0.044100 0.010801 0.102575 -0.049501 -0.077333 -0.003422 PZ C 2 0.489661 0.032496 -0.056381 -0.635949 -0.039675 -0.004494 S C 3 -0.000163 0.000172 -0.006014 0.014577 0.308258 -0.001119 PX C 3 0.000235 -0.066833 0.000125 -0.001351 0.001383 0.641876 PY C 3 0.001593 -0.001663 0.012480 -0.021847 -0.393535 0.011731 PZ C 3 -0.002745 -0.002903 0.009043 0.011719 0.272416 0.018005 S C 4 -0.021762 -0.000035 -0.014073 0.014797 0.000971 0.000029 PX C 4 -0.000609 -0.303678 -0.004934 -0.005473 0.000854 -0.004789 PY C 4 0.015694 -0.007437 -0.000913 -0.020804 0.001878 0.001156 PZ C 4 -0.004349 -0.009137 -0.014004 -0.009629 -0.010278 -0.000513 S C 5 -0.009092 0.002060 -0.020952 -0.001655 -0.022856 0.000664 PX C 5 -0.000984 0.036014 -0.002109 0.000155 -0.001109 -0.306320 PY C 5 0.023094 -0.001625 0.041008 0.020782 0.017904 -0.008968 PZ C 5 -0.005248 0.003193 -0.024606 0.002678 0.011713 -0.005755 S C 6 0.326091 -0.013573 0.465867 0.233138 -0.004813 0.000973 PX C 6 0.012903 0.621385 0.028423 0.019124 0.000175 0.050903 PY C 6 -0.429731 0.028512 -0.500806 -0.291124 -0.008040 0.001521 PZ C 6 -0.163673 0.013630 -0.245270 0.014583 -0.017565 0.001983 S O 7 0.019968 0.003053 0.038301 -0.007562 0.010930 -0.000389 PX O 7 -0.000996 -0.191673 -0.002089 -0.006545 0.002094 -0.039116 PY O 7 0.058988 -0.017882 0.048741 0.047759 -0.023098 -0.001194 PZ O 7 0.033453 -0.000546 0.037603 0.043339 -0.036332 0.001880 S C 8 -0.027294 -0.003345 -0.003896 -0.012538 0.005328 -0.000894 PX C 8 0.003386 0.001270 0.001613 0.001355 -0.000113 -0.005539 PY C 8 -0.002810 -0.005764 -0.043467 0.005132 -0.004571 0.000224 PZ C 8 0.014762 0.005435 0.021995 -0.008129 0.002091 0.000710 S C 9 0.024535 0.000337 -0.000972 -0.037218 -0.009799 0.000582 PX C 9 -0.001446 -0.028493 0.000210 0.001266 0.000661 0.078155 PY C 9 0.004258 -0.002030 0.001527 -0.009309 -0.010995 0.005703 PZ C 9 0.033133 -0.000431 -0.004104 -0.048811 -0.016111 0.002522 S C 10 -0.005028 -0.000495 -0.000206 0.008782 0.017612 0.002147 PX C 10 -0.000573 0.005557 -0.000025 0.001180 0.002063 -0.021638 PY C 10 0.006932 0.000734 0.000025 -0.012796 -0.024382 -0.004413 PZ C 10 -0.007725 -0.000319 0.000401 0.013046 0.022985 0.002043 S O 11 0.003837 0.000141 0.000092 -0.006020 -0.010160 -0.000882 PX O 11 -0.000861 0.018490 -0.000509 0.001834 0.005295 -0.122812 S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ PY O 11 0.000781 0.002393 -0.000194 -0.002000 -0.007623 -0.015492 PZ O 11 -0.000890 -0.000208 0.002740 0.002856 -0.028518 -0.006360 S H 12 0.569531 0.001126 -0.657721 0.445819 -0.006195 0.000345 S H 13 -0.017010 -0.000145 -0.001523 0.014482 0.566471 0.021876 S H 14 0.006767 0.000358 0.000466 -0.005458 0.039732 0.000784 S H 15 0.036549 -0.000603 0.050702 0.022148 0.012034 -0.000427 S H 16 0.002097 -0.028497 0.009622 0.008440 0.001338 -0.003300 S H 17 0.001714 0.029443 0.009157 0.007772 0.001222 0.002294 S H 18 0.008998 0.001641 -0.009497 0.005107 0.002041 0.000834 S H 19 0.003727 0.000260 -0.000343 -0.005753 -0.005147 -0.000547 S H 20 -0.000741 -0.003842 -0.000173 0.001234 0.002813 0.014639 S H 21 -0.000746 0.003454 -0.000263 0.001476 0.003176 -0.014080 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY C 2 1.064725 PZ C 2 0.046857 0.978151 S C 3 0.404537 -0.276688 1.070465 PX C 3 0.010926 0.013507 -0.000015 1.157253 PY C 3 -0.405015 0.351500 -0.000383 0.004950 0.999269 PZ C 3 0.352841 -0.127647 -0.036155 0.005460 -0.005528 1.019875 S C 4 -0.007304 -0.009577 0.311490 -0.016475 0.434259 0.198043 PX C 4 -0.000002 -0.000900 0.016020 0.611010 0.034334 0.027292 PY C 4 0.011175 -0.007963 -0.446015 0.035135 -0.507688 -0.276297 PZ C 4 0.010340 0.004372 -0.214046 0.025844 -0.294259 -0.020078 S C 5 -0.017395 -0.002604 0.000639 -0.001077 0.001293 -0.001396 PX C 5 -0.005904 -0.008467 -0.000390 -0.083433 -0.002928 -0.002301 PY C 5 0.004050 0.013151 0.008826 -0.001051 0.014432 -0.010656 PZ C 5 0.018717 -0.016123 0.011837 -0.004255 0.016905 0.006291 S C 6 -0.013815 -0.019243 -0.030190 0.000525 -0.002116 -0.024106 PX C 6 0.000220 0.002730 0.000069 -0.297126 -0.005671 -0.010664 PY C 6 0.011426 0.005648 0.000360 -0.005887 -0.033915 0.003769 PZ C 6 -0.015629 -0.031447 0.016913 -0.004231 0.004414 0.012200 S O 7 0.003607 0.018652 -0.000454 -0.002344 0.001857 -0.000965 PX O 7 -0.000054 0.002033 0.000104 0.123849 0.003215 0.004419 PY O 7 -0.003611 -0.039403 -0.003454 0.010767 0.000988 -0.001370 PZ O 7 -0.009370 -0.058415 -0.008532 -0.000654 -0.000017 -0.007343 S C 8 0.001578 0.005873 -0.000972 0.002504 -0.000006 0.000036 PX C 8 -0.000213 0.000124 0.000123 -0.000769 0.000123 -0.000075 PY C 8 -0.000015 -0.008338 0.002089 0.003637 -0.004745 0.002957 PZ C 8 -0.001375 0.007176 0.000742 -0.004464 0.002724 -0.000895 S C 9 0.001254 0.007868 0.297505 0.018634 -0.049859 -0.488213 PX C 9 -0.001414 0.002293 -0.017775 0.252923 0.010543 0.034086 PY C 9 -0.005003 0.026587 0.047635 0.015471 0.083983 -0.084541 PZ C 9 0.002893 0.005185 0.443813 0.031290 -0.069088 -0.608052 S C 10 0.020142 -0.016187 -0.032994 -0.000881 -0.000968 0.051155 PX C 10 0.002121 -0.002697 -0.002363 -0.012833 -0.000888 0.004835 PY C 10 -0.028978 0.022518 0.039421 0.000867 -0.000259 -0.076681 PZ C 10 0.023957 -0.017496 -0.051014 -0.003858 0.012582 0.079216 S O 11 0.001791 0.007317 0.019862 -0.001088 0.011200 -0.030866 PX O 11 0.001683 -0.007847 0.004092 -0.073711 -0.005562 -0.008016 PY O 11 -0.013108 0.011556 -0.000825 -0.008029 0.007803 0.007464 PZ O 11 0.001363 0.013665 -0.126143 -0.007802 0.009812 0.167775 S H 12 -0.000791 0.006131 0.040955 -0.000624 -0.049328 0.032606 S H 13 -0.716914 -0.346148 -0.010116 0.000851 0.011425 -0.015170 S H 14 0.050497 -0.030000 -0.011106 0.000303 -0.020193 -0.012439 S H 15 0.005306 0.005718 0.042663 -0.002555 0.054563 0.023396 S H 16 0.000756 0.000329 -0.000966 0.015194 0.000903 0.000044 S H 17 0.000503 0.000716 -0.000892 -0.015273 0.000091 -0.001067 S H 18 0.000677 0.004525 0.002348 -0.001116 -0.000884 0.001877 S H 19 -0.003405 0.003094 0.036310 0.001777 -0.002922 -0.049021 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ S H 20 0.002392 -0.002288 -0.003716 0.013292 0.001096 0.005994 S H 21 0.002863 -0.003639 -0.003590 -0.013587 -0.000929 0.004535 S C 4 PX C 4 PY C 4 PZ C 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S C 4 1.087425 PX C 4 -0.001106 0.905007 PY C 4 0.060906 -0.001194 1.038347 PZ C 4 -0.048780 -0.001667 -0.048544 1.003096 S C 5 0.310429 -0.013693 0.031328 0.496540 1.075155 PX C 5 0.011396 0.705080 0.016166 0.033152 -0.000717 1.130515 PY C 5 -0.047451 0.016593 0.104376 -0.056828 0.078650 -0.001393 PZ C 5 -0.483394 0.034902 -0.063953 -0.628721 0.022614 0.003137 S C 6 -0.005991 0.000252 0.009016 -0.022717 0.317379 0.003901 PX C 6 0.000856 0.054376 -0.000147 0.003418 -0.006092 0.590912 PY C 6 0.002066 0.001487 0.010343 -0.014939 0.391268 0.015705 PZ C 6 -0.016682 0.001145 0.008815 -0.028383 -0.233776 0.002925 S O 7 0.015822 -0.000065 -0.001523 0.027585 -0.021210 0.004029 PX O 7 0.002464 -0.052263 -0.000886 0.003359 -0.006892 -0.169947 PY O 7 -0.015452 -0.003079 0.001835 -0.032734 0.003451 -0.015786 PZ O 7 -0.036071 0.001956 -0.002628 -0.055674 0.031873 0.000694 S C 8 -0.004219 0.000030 0.001308 -0.009208 0.024362 -0.004068 PX C 8 0.001397 0.008480 -0.000071 0.003126 -0.005447 -0.003463 PY C 8 -0.009259 0.000295 0.001556 -0.021002 0.041360 -0.005911 PZ C 8 0.013198 0.000101 -0.000960 0.025792 -0.047861 0.006968 S C 9 -0.020587 0.000190 0.007613 0.020963 0.026651 0.000619 PX C 9 0.002170 0.067880 -0.001167 0.000051 -0.001942 -0.036177 PY C 9 -0.001586 0.006654 -0.008546 -0.009555 0.005382 -0.002657 PZ C 9 -0.010605 0.001925 0.007825 0.007049 0.030541 -0.000395 S C 10 -0.018550 0.001442 -0.007994 0.011058 0.001279 -0.000062 PX C 10 -0.001387 -0.016061 -0.000432 0.000831 -0.000024 -0.001421 PY C 10 -0.009003 -0.003612 -0.019889 0.004724 0.006589 0.000694 PZ C 10 -0.011625 0.001166 0.001190 0.000828 -0.001269 -0.000160 S O 11 0.007193 -0.000255 -0.010174 -0.007665 0.000929 0.000339 PX O 11 -0.006544 -0.114954 0.005776 0.001464 0.001566 0.027838 PY O 11 0.026843 -0.012342 -0.031361 -0.020526 -0.003869 0.002736 PZ O 11 0.027969 -0.006292 -0.031592 -0.014328 -0.013312 0.001654 S H 12 0.010912 0.000487 -0.003991 0.006598 0.036222 0.001613 S H 13 0.040507 0.002543 -0.053087 -0.022202 0.007747 -0.000378 S H 14 0.566202 -0.003121 0.659629 -0.452927 -0.015743 0.000601 S H 15 -0.008789 0.000150 0.001745 -0.000356 0.569125 -0.025396 S H 16 -0.000482 -0.006437 0.000147 -0.001101 0.001309 -0.017656 S H 17 -0.000663 0.007251 0.000338 -0.001102 0.002576 0.017649 S H 18 0.006456 -0.000450 0.000178 0.010182 -0.009461 0.001582 S H 19 0.010811 -0.000299 0.004838 -0.008538 -0.000280 -0.000281 S H 20 -0.003588 0.007543 -0.003998 -0.001985 0.001537 -0.003154 S H 21 -0.004599 -0.007612 -0.003245 -0.002595 0.001809 0.003607 PY C 5 PZ C 5 S C 6 PX C 6 PY C 6 PZ C 6 ------------------------------------------------------------------------------ PY C 5 1.071057 PZ C 5 0.052288 1.005930 S C 6 -0.420598 0.298513 1.092105 PX C 6 0.019755 0.003759 0.001803 0.852037 PY C 6 -0.409276 0.353720 -0.010084 -0.004252 0.966872 PZ C 6 0.325412 -0.091113 -0.064312 0.002762 -0.022408 0.796987 S O 7 0.003382 -0.032798 0.099997 -0.009164 0.049316 0.277706 PX O 7 0.001786 -0.011489 0.016085 0.367434 0.012261 0.037448 PY O 7 -0.002326 0.044592 -0.149270 0.024594 0.099191 -0.303306 PZ O 7 -0.018364 0.031456 -0.443730 0.017137 -0.106759 -0.713361 S C 8 -0.023750 0.029286 0.026109 -0.000415 0.010906 0.027009 PX C 8 0.004648 -0.006894 -0.004149 -0.023526 -0.002064 0.001755 PY C 8 -0.037645 0.051857 0.039485 -0.001319 0.008867 -0.007756 PZ C 8 0.042799 -0.053328 0.002905 -0.005064 0.009698 0.056018 S C 9 -0.005444 -0.039870 0.002592 -0.000250 -0.000649 -0.006867 PX C 9 -0.000089 0.001613 -0.000114 -0.049269 -0.001481 -0.000172 PY C 9 0.001281 -0.006342 -0.000173 -0.004352 -0.000778 -0.000855 PZ C 9 -0.004213 -0.045018 0.004346 -0.001296 0.000172 -0.009227 S C 10 -0.000803 -0.000799 -0.002851 -0.001090 -0.000175 0.001811 PX C 10 -0.000130 0.000168 -0.000235 0.011915 0.000344 0.000343 PY C 10 -0.000438 -0.009054 0.000190 0.002710 -0.003595 -0.001759 PZ C 10 -0.001263 0.003506 -0.002569 -0.001202 0.000992 0.002126 S O 11 0.000828 -0.000863 -0.000589 0.000374 0.000012 -0.000333 PX O 11 -0.000293 -0.001172 0.000411 0.079056 0.002276 0.000689 PY O 11 0.001894 0.007227 -0.000373 0.009348 -0.001700 0.001239 PZ O 11 0.002164 0.020772 -0.004851 0.004417 0.000203 0.004057 S H 12 -0.048981 0.029874 0.001650 -0.002622 0.006749 0.032354 S H 13 -0.002052 -0.005128 0.048194 0.001092 -0.051821 -0.013300 S H 14 0.003075 0.008881 0.048608 -0.001922 0.050793 -0.023991 S H 15 0.712941 0.349305 0.005506 -0.001102 0.004145 0.034542 S H 16 -0.003260 0.001800 -0.007656 0.025669 0.001469 -0.008233 S H 17 -0.003505 0.003485 -0.007269 -0.025259 -0.001663 -0.009536 S H 18 0.008317 -0.009378 0.057426 -0.002481 0.006196 0.090069 S H 19 0.000314 -0.000261 0.001620 0.000299 0.000785 -0.001224 S H 20 -0.000830 -0.001593 -0.000676 -0.008921 -0.000636 -0.000052 S H 21 -0.001081 -0.001570 -0.000690 0.008813 -0.000109 0.000061 S O 7 PX O 7 PY O 7 PZ O 7 S C 8 PX C 8 ------------------------------------------------------------------------------ S O 7 1.865011 PX O 7 -0.027644 1.862403 PY O 7 0.255061 0.061255 1.361583 PZ O 7 0.110973 -0.006993 0.051109 1.223621 S C 8 0.075140 0.036056 -0.325245 0.206062 1.088344 PX C 8 -0.024158 0.092823 0.074421 -0.040914 0.010640 1.144489 PY C 8 0.192337 0.067099 -0.493208 0.338172 -0.081079 0.021449 PZ C 8 -0.183890 -0.060889 0.546963 -0.200132 0.070820 -0.022391 S C 9 0.002970 0.000739 -0.004026 -0.005834 -0.000159 0.000200 PX C 9 -0.000593 0.026587 0.002475 0.000249 0.000432 -0.000822 PY C 9 0.000566 0.002422 -0.000825 -0.001354 0.000064 -0.000024 PZ C 9 0.003575 0.001515 -0.005285 -0.007116 -0.000137 0.000213 S C 10 -0.000110 0.000456 0.000036 -0.000190 -0.000274 0.000037 PX C 10 0.000058 -0.004977 -0.000401 0.000054 -0.000126 -0.000012 PY C 10 0.001293 -0.000845 -0.001608 -0.001793 -0.000239 0.000126 PZ C 10 -0.000547 0.000378 0.000569 0.000688 -0.000192 -0.000003 S O 11 0.000298 -0.000109 -0.000685 -0.000854 0.000035 0.000021 PX O 11 0.000677 -0.035756 -0.003085 0.000274 -0.000732 0.000553 PY O 11 -0.000157 -0.004184 -0.000111 0.000380 0.000021 0.000029 PZ O 11 -0.000947 -0.002094 0.000645 0.000688 0.000348 -0.000079 S H 12 -0.012858 -0.001844 0.030345 0.028897 0.007139 -0.002104 S H 13 0.000029 -0.000333 0.013552 0.016588 -0.001699 0.000143 S H 14 -0.006972 -0.001592 0.009011 0.013452 0.005201 -0.001319 S H 15 -0.011417 -0.002721 0.027684 0.033349 0.004454 -0.001414 S H 16 0.022097 0.064085 0.045134 0.008847 0.526104 -0.644295 S H 17 0.021772 -0.070983 0.029346 0.009523 0.526481 0.737980 S H 18 -0.024976 -0.002060 0.013862 0.014706 0.516296 -0.032790 S H 19 0.000060 -0.000102 -0.000141 -0.000101 0.000185 -0.000033 S H 20 0.000084 0.004397 0.000133 -0.000243 -0.000060 -0.000058 S H 21 0.000261 -0.004277 -0.000666 -0.000218 -0.000229 0.000131 PY C 8 PZ C 8 S C 9 PX C 9 PY C 9 PZ C 9 ------------------------------------------------------------------------------ PY C 8 0.978044 PZ C 8 0.178934 0.992269 S C 9 -0.002367 0.002166 1.107486 PX C 9 0.000604 -0.000913 -0.007213 0.663450 PY C 9 -0.000615 0.000370 0.067879 -0.016507 0.842895 PZ C 9 -0.002810 0.002636 0.026586 -0.004586 -0.021991 0.880490 S C 10 0.000139 0.000173 0.260127 -0.022837 0.317330 -0.240131 PX C 10 -0.000102 0.000176 0.032046 0.175138 0.044532 -0.024473 PY C 10 -0.001546 0.001264 -0.416242 0.043031 -0.388669 0.357354 PZ C 10 0.000579 -0.000283 0.301472 -0.024205 0.365173 -0.166766 S O 11 -0.000257 0.000214 0.141563 0.034030 -0.318310 -0.139407 PX O 11 -0.000936 0.001268 -0.052667 0.857175 0.145383 0.056863 PY O 11 -0.000097 0.000020 0.492898 0.144110 -0.543813 -0.377715 PZ O 11 0.000867 -0.000875 0.219853 0.056425 -0.381570 0.152595 S H 12 0.000571 -0.030300 -0.004953 -0.000312 -0.002971 -0.005572 S H 13 -0.003020 0.000904 -0.015025 0.001690 -0.011989 -0.025073 S H 14 0.010334 -0.011636 -0.020880 0.000856 -0.002521 -0.021847 S H 15 0.010144 -0.013577 -0.006962 0.000769 0.000531 -0.007274 S H 16 -0.515735 -0.115157 0.000171 0.003290 0.000386 0.000198 S H 17 -0.361967 -0.136280 0.000077 -0.003287 -0.000216 -0.000034 S H 18 0.392352 0.735233 0.000631 -0.000288 0.000070 0.000733 S H 19 0.000036 -0.000149 0.013866 0.000879 -0.009861 -0.035237 S H 20 -0.000079 0.000089 0.001247 -0.076740 0.011896 -0.000987 S H 21 -0.000299 0.000393 0.001192 0.073601 0.025513 0.003234 S C 10 PX C 10 PY C 10 PZ C 10 S O 11 PX O 11 ------------------------------------------------------------------------------ S C 10 1.064430 PX C 10 -0.001464 1.185135 PY C 10 0.016941 0.003996 1.124352 PZ C 10 -0.014115 -0.005250 0.060040 1.171527 S O 11 0.015372 0.000239 -0.012257 0.036644 1.879026 PX O 11 0.005463 -0.076984 -0.016544 0.001074 0.028007 1.416971 PY O 11 -0.082659 -0.018082 0.127508 -0.060481 -0.259361 0.011406 PZ O 11 0.078474 0.004264 -0.089522 0.071975 -0.115406 0.011566 S H 12 0.003715 0.000524 -0.005729 0.004768 -0.000803 0.001062 S H 13 0.006800 0.000837 -0.010005 0.008697 0.002616 -0.001247 S H 14 0.008916 0.000334 0.002971 0.024023 -0.000349 -0.000650 S H 15 0.000440 -0.000004 0.000844 0.000198 0.001129 -0.001317 S H 16 -0.000055 -0.000631 -0.000044 -0.000051 -0.000015 -0.004514 S H 17 -0.000165 0.000603 0.000199 -0.000163 0.000025 0.004518 S H 18 0.000212 0.000068 0.000137 0.000107 0.000071 0.000339 S H 19 0.495939 0.038802 -0.245598 -0.805336 -0.008112 0.004920 S H 20 0.501995 -0.722754 0.398349 0.133827 0.011970 0.080397 S H 21 0.502115 0.632537 0.522143 0.160988 0.011732 -0.087999 PY O 11 PZ O 11 S H 12 S H 13 S H 14 S H 15 ------------------------------------------------------------------------------ PY O 11 1.373563 PZ O 11 -0.237523 1.800764 S H 12 -0.002009 0.000116 0.831354 S H 13 -0.015332 0.028125 -0.022187 0.826264 S H 14 0.004330 0.010253 0.008168 -0.013079 0.846639 S H 15 0.004935 0.006514 -0.010407 0.007479 -0.022892 0.824896 S H 16 -0.000500 -0.000289 0.025665 0.001367 0.000633 0.000880 S H 17 0.000548 0.000219 0.018285 0.001137 0.000793 0.001134 S H 18 -0.000075 -0.000145 -0.001174 -0.002164 -0.003097 -0.005046 S H 19 -0.039734 -0.005360 -0.001093 -0.002244 -0.000952 -0.000487 S H 20 0.041256 0.011703 0.000448 0.000417 0.018769 0.000339 S H 21 0.024860 0.006844 0.000670 0.000245 0.023718 0.000147 S H 16 S H 17 S H 18 S H 19 S H 20 S H 21 ------------------------------------------------------------------------------ S H 16 0.862718 S H 17 0.000383 0.861702 S H 18 0.014830 0.014514 0.844245 S H 19 0.000026 0.000057 -0.000084 0.819258 S H 20 0.000520 -0.000579 0.000036 0.042851 0.827474 S H 21 -0.000576 0.000510 0.000122 0.043201 0.043811 0.828029 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.07411 1.16523 1.05372 1.03815 2 C 1.09439 0.86170 1.06473 0.97815 3 C 1.07046 1.15725 0.99927 1.01987 4 C 1.08742 0.90501 1.03835 1.00310 5 C 1.07515 1.13051 1.07106 1.00593 6 C 1.09210 0.85204 0.96687 0.79699 7 O 1.86501 1.86240 1.36158 1.22362 8 C 1.08834 1.14449 0.97804 0.99227 9 C 1.10749 0.66345 0.84290 0.88049 10 C 1.06443 1.18513 1.12435 1.17153 11 O 1.87903 1.41697 1.37356 1.80076 12 H 0.83135 13 H 0.82626 14 H 0.84664 15 H 0.82490 16 H 0.86272 17 H 0.86170 18 H 0.84424 19 H 0.81926 20 H 0.82747 21 H 0.82803 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 0.988559 P-SIGMA C 1 0.000000 1.950275 P-PI C 1 0.000000 0.000000 1.006663 S-SIGMA C 2 0.093317 0.236922 0.000045 0.983529 P-SIGMA C 2 0.241776 0.410354 0.000042 0.000000 1.957164 P-PI C 2 0.000122 0.000001 0.458487 0.000000 0.000000 1.007027 S-SIGMA C 3 0.000000 0.000248 0.000001 0.095023 0.240196 0.000011 P-SIGMA C 3 0.000010 0.000286 0.000125 0.229081 0.415727 0.000053 P-PI C 3 0.000000 0.000387 0.004533 0.000002 0.000035 0.425334 S-SIGMA C 4 0.000474 0.000399 0.000018 0.000001 0.000042 0.000103 P-SIGMA C 4 0.000238 0.000157 0.000032 0.000007 0.000119 0.000057 P-PI C 4 0.000028 0.000002 0.092945 0.000103 0.000118 0.000045 S-SIGMA C 5 0.000083 0.000432 0.000014 0.000522 0.000285 0.000025 P-SIGMA C 5 0.000551 0.001692 0.000578 0.000450 0.000168 0.000001 P-PI C 5 0.000011 0.000465 0.001305 0.000009 0.000029 0.094655 S-SIGMA C 6 0.106335 0.271226 0.000343 0.000023 0.000562 0.000000 P-SIGMA C 6 0.210744 0.378739 0.000016 0.000362 0.000497 0.000060 P-PI C 6 0.000880 0.001771 0.403696 0.000012 0.000837 0.002606 S-SIGMA O 7 0.000399 0.000323 0.001211 0.000119 0.000336 0.000025 P-SIGMA O 7 0.003969 0.007638 0.000061 0.001835 0.004504 0.000479 P-PI O 7 0.000631 0.000304 0.037052 0.000023 0.000067 0.001555 S-SIGMA C 8 0.000745 0.000170 0.000013 0.000028 0.000036 0.000002 P-SIGMA C 8 0.000203 0.000023 0.000282 0.000002 0.000035 0.000005 P-PI C 8 0.000034 0.000004 0.002226 0.000023 0.000082 0.000032 S-SIGMA C 9 0.000602 0.001293 0.000093 0.000096 0.000045 0.000019 P-SIGMA C 9 0.000976 0.001852 0.000220 0.000110 0.000051 0.000008 P-PI C 9 0.000142 0.000399 0.000836 0.000271 0.000652 0.006211 S-SIGMA C 10 0.000025 0.000065 0.000012 0.000310 0.000613 0.000059 P-SIGMA C 10 0.000098 0.000240 0.000057 0.001076 0.001847 0.000222 P-PI C 10 0.000010 0.000033 0.000037 0.000051 0.000174 0.000487 S-SIGMA O 11 0.000015 0.000036 0.000000 0.000103 0.000055 0.000002 P-SIGMA O 11 0.000001 0.000008 0.000008 0.000848 0.000213 0.000003 P-PI O 11 0.000002 0.000006 0.000349 0.000051 0.000127 0.015578 S-SIGMA H 12 0.324366 0.631336 0.000017 0.000038 0.000036 0.000003 S-SIGMA H 13 0.000289 0.000139 0.000073 0.320890 0.634254 0.000010 S-SIGMA H 14 0.000046 0.000012 0.000018 0.001579 0.003153 0.000298 S-SIGMA H 15 0.001336 0.002742 0.000320 0.000145 0.000053 0.000008 S-SIGMA H 16 0.000004 0.000224 0.000752 0.000002 0.000001 0.000011 S-SIGMA H 17 0.000003 0.000312 0.000699 0.000001 0.000002 0.000004 S-SIGMA H 18 0.000081 0.000008 0.000111 0.000004 0.000021 0.000001 S-SIGMA H 19 0.000014 0.000029 0.000004 0.000026 0.000018 0.000004 S-SIGMA H 20 0.000001 0.000000 0.000016 0.000008 0.000000 0.000225 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 H 21 0.000001 0.000001 0.000014 0.000010 0.000003 0.000216 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 0.993727 P-SIGMA C 3 0.000000 1.949746 P-PI C 3 0.000000 0.000000 1.023652 S-SIGMA C 4 0.097026 0.228006 0.000067 0.986267 P-SIGMA C 4 0.244999 0.410214 0.000345 0.000000 1.960975 P-PI C 4 0.000002 0.000000 0.387678 0.000000 0.000000 1.017709 S-SIGMA C 5 0.000000 0.000000 0.000005 0.096366 0.247582 0.000138 P-SIGMA C 5 0.000218 0.000145 0.000350 0.236019 0.402685 0.000000 P-PI C 5 0.000000 0.000080 0.007066 0.000032 0.000049 0.510760 S-SIGMA C 6 0.000911 0.000586 0.000000 0.000036 0.000594 0.000003 P-SIGMA C 6 0.000285 0.000163 0.000012 0.000253 0.000347 0.000028 P-PI C 6 0.000001 0.000010 0.089631 0.000030 0.000847 0.002964 S-SIGMA O 7 0.000000 0.000000 0.000009 0.000250 0.000742 0.000021 P-SIGMA O 7 0.000079 0.000055 0.000008 0.001012 0.002060 0.000183 P-PI O 7 0.000006 0.000003 0.015475 0.000534 0.001890 0.002805 S-SIGMA C 8 0.000001 0.000000 0.000006 0.000018 0.000080 0.000006 P-SIGMA C 8 0.000000 0.000003 0.000034 0.000250 0.000901 0.000129 P-PI C 8 0.000005 0.000011 0.000026 0.000012 0.000082 0.000079 S-SIGMA C 9 0.088509 0.241105 0.000080 0.000424 0.000463 0.000034 P-SIGMA C 9 0.199521 0.381581 0.000230 0.000094 0.000001 0.000008 P-PI C 9 0.000033 0.000001 0.073351 0.000026 0.000284 0.004640 S-SIGMA C 10 0.001089 0.002228 0.000391 0.000344 0.000108 0.000080 P-SIGMA C 10 0.003918 0.008091 0.002759 0.000151 0.000001 0.000001 P-PI C 10 0.000244 0.001382 0.000286 0.000067 0.000011 0.000680 S-SIGMA O 11 0.000395 0.000382 0.000697 0.000052 0.000158 0.000004 P-SIGMA O 11 0.011231 0.016401 0.004710 0.001528 0.002363 0.000287 P-PI O 11 0.004698 0.005024 0.007880 0.000017 0.000094 0.013306 S-SIGMA H 12 0.001677 0.003027 0.000469 0.000119 0.000049 0.000011 S-SIGMA H 13 0.000102 0.000183 0.000179 0.001641 0.003004 0.000314 S-SIGMA H 14 0.000123 0.000405 0.000157 0.320585 0.640251 0.000012 S-SIGMA H 15 0.001820 0.002986 0.000545 0.000077 0.000000 0.000003 S-SIGMA H 16 0.000001 0.000007 0.000225 0.000000 0.000000 0.000043 S-SIGMA H 17 0.000001 0.000016 0.000218 0.000000 0.000000 0.000054 S-SIGMA H 18 0.000006 0.000004 0.000002 0.000042 0.000096 0.000008 S-SIGMA H 19 0.001318 0.002235 0.000180 0.000117 0.000062 0.000035 S-SIGMA H 20 0.000014 0.000072 0.000142 0.000013 0.000001 0.000076 S-SIGMA H 21 0.000013 0.000059 0.000147 0.000021 0.000000 0.000075 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 0.987654 P-SIGMA C 5 0.000000 1.952584 P-PI C 5 0.000000 0.000000 1.013108 S-SIGMA C 6 0.100729 0.265834 0.000194 0.987276 P-SIGMA C 6 0.207219 0.390477 0.000016 0.000000 1.883079 P-PI C 6 0.000559 0.001047 0.365117 0.000000 0.000000 1.047419 S-SIGMA O 7 0.000450 0.000992 0.000111 0.009999 0.079604 0.000032 P-SIGMA O 7 0.000783 0.000279 0.000173 0.215679 0.579899 0.003839 P-PI O 7 0.000293 0.002891 0.029245 0.003757 0.018413 0.157423 S-SIGMA C 8 0.000594 0.001399 0.000039 0.000682 0.000454 0.000394 P-SIGMA C 8 0.003960 0.008491 0.000179 0.000133 0.002419 0.000682 P-PI C 8 0.000071 0.000260 0.000017 0.001452 0.000058 0.000800 S-SIGMA C 9 0.000710 0.001487 0.000132 0.000007 0.000047 0.000000 P-SIGMA C 9 0.000906 0.001690 0.000227 0.000019 0.000085 0.000001 P-PI C 9 0.000060 0.000168 0.001319 0.000000 0.000001 0.002450 S-SIGMA C 10 0.000002 0.000001 0.000001 0.000008 0.000003 0.000001 P-SIGMA C 10 0.000001 0.000007 0.000002 0.000007 0.000004 0.000006 P-PI C 10 0.000044 0.000087 0.000003 0.000000 0.000001 0.000161 S-SIGMA O 11 0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 P-SIGMA O 11 0.000176 0.000366 0.000097 0.000023 0.000014 0.000013 P-PI O 11 0.000019 0.000023 0.000792 0.000001 0.000007 0.006349 S-SIGMA H 12 0.001312 0.002986 0.000308 0.000003 0.000041 0.001058 S-SIGMA H 13 0.000060 0.000016 0.000014 0.002323 0.002069 0.000795 S-SIGMA H 14 0.000248 0.000051 0.000038 0.002363 0.002384 0.000775 S-SIGMA H 15 0.323903 0.630892 0.000053 0.000030 0.000000 0.001211 S-SIGMA H 16 0.000002 0.000044 0.000281 0.000059 0.000201 0.000527 S-SIGMA H 17 0.000007 0.000091 0.000244 0.000053 0.000273 0.000458 S-SIGMA H 18 0.000090 0.000137 0.000023 0.003298 0.007879 0.000278 S-SIGMA H 19 0.000000 0.000000 0.000000 0.000003 0.000002 0.000001 S-SIGMA H 20 0.000002 0.000005 0.000008 0.000000 0.000002 0.000078 S-SIGMA H 21 0.000003 0.000005 0.000012 0.000000 0.000002 0.000076 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 0.173620 P-SIGMA O 7 0.000000 1.652991 P-PI O 7 0.000000 0.000000 0.331561 S-SIGMA C 8 0.005646 0.147728 0.001818 0.980493 P-SIGMA C 8 0.070854 0.670482 0.023069 0.000000 2.864672 P-PI C 8 0.000538 0.003363 0.023960 0.000000 0.000000 0.036249 S-SIGMA C 9 0.000009 0.000039 0.000011 0.000000 0.000005 0.000005 P-SIGMA C 9 0.000013 0.000061 0.000021 0.000000 0.000008 0.000007 P-PI C 9 0.000000 0.000001 0.000719 0.000000 0.000001 0.000002 S-SIGMA C 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 P-SIGMA C 10 0.000000 0.000001 0.000001 0.000000 0.000001 0.000001 P-PI C 10 0.000002 0.000003 0.000028 0.000000 0.000002 0.000001 S-SIGMA O 11 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 P-SIGMA O 11 0.000001 0.000001 0.000003 0.000000 0.000001 0.000001 P-PI O 11 0.000000 0.000001 0.001306 0.000001 0.000001 0.000001 S-SIGMA H 12 0.000165 0.001635 0.000124 0.000051 0.000659 0.000264 S-SIGMA H 13 0.000000 0.000456 0.000003 0.000003 0.000000 0.000010 S-SIGMA H 14 0.000049 0.000081 0.000183 0.000027 0.000232 0.000012 S-SIGMA H 15 0.000130 0.000001 0.001885 0.000020 0.000274 0.000015 S-SIGMA H 16 0.000488 0.003297 0.002925 0.276786 0.693269 0.001090 S-SIGMA H 17 0.000474 0.003213 0.002777 0.277183 0.693200 0.001007 S-SIGMA H 18 0.000624 0.000090 0.000322 0.266562 0.694885 0.000698 S-SIGMA H 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 20 0.000000 0.000000 0.000019 0.000000 0.000000 0.000000 S-SIGMA H 21 0.000000 0.000000 0.000019 0.000000 0.000000 0.000000 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 9 C 9 C 9 C 10 C 10 C 10 ------------------------------------------------------------------------------ S-SIGMA C 9 0.983080 P-SIGMA C 9 0.000000 1.834685 P-PI C 9 0.000000 0.000000 1.006164 S-SIGMA C 10 0.067666 0.158835 0.000048 0.995360 P-SIGMA C 10 0.265165 0.433719 0.000002 0.000000 2.853574 P-PI C 10 0.000005 0.000062 0.041838 0.000000 0.000000 0.059481 S-SIGMA O 11 0.020040 0.121913 0.000000 0.000236 0.000333 0.001160 P-SIGMA O 11 0.294050 0.527058 0.000010 0.009007 0.023205 0.002166 P-PI O 11 0.000007 0.000001 0.863283 0.004013 0.005744 0.008542 S-SIGMA H 12 0.000025 0.000016 0.000024 0.000014 0.000049 0.000007 S-SIGMA H 13 0.000226 0.000065 0.000711 0.000046 0.000176 0.000000 S-SIGMA H 14 0.000436 0.000188 0.000297 0.000079 0.000525 0.000061 S-SIGMA H 15 0.000048 0.000034 0.000019 0.000000 0.000000 0.000001 S-SIGMA H 16 0.000000 0.000000 0.000011 0.000000 0.000000 0.000000 S-SIGMA H 17 0.000000 0.000000 0.000011 0.000000 0.000000 0.000000 S-SIGMA H 18 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 19 0.000192 0.000761 0.000578 0.245956 0.709698 0.000692 S-SIGMA H 20 0.000002 0.002184 0.003847 0.251999 0.698400 0.000565 S-SIGMA H 21 0.000001 0.002159 0.003919 0.252120 0.698067 0.000587 S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA S-SIGMA O 11 O 11 O 11 H 12 H 13 H 14 ------------------------------------------------------------------------------ S-SIGMA O 11 0.145942 P-SIGMA O 11 0.000000 0.895896 P-PI O 11 0.000000 0.000000 0.954733 S-SIGMA H 12 0.000001 0.000000 0.000005 0.971559 S-SIGMA H 13 0.000007 0.001008 0.000020 0.000492 0.969816 S-SIGMA H 14 0.000000 0.000078 0.000046 0.000067 0.000171 0.976480 S-SIGMA H 15 0.000001 0.000068 0.000001 0.000108 0.000056 0.000524 S-SIGMA H 16 0.000000 0.000000 0.000021 0.000659 0.000002 0.000000 S-SIGMA H 17 0.000000 0.000001 0.000020 0.000334 0.000001 0.000001 S-SIGMA H 18 0.000000 0.000000 0.000000 0.000001 0.000005 0.000010 S-SIGMA H 19 0.000066 0.000861 0.000771 0.000001 0.000005 0.000001 S-SIGMA H 20 0.000143 0.000050 0.008252 0.000000 0.000000 0.000352 S-SIGMA H 21 0.000138 0.000039 0.008370 0.000000 0.000000 0.000563 S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA H 15 H 16 H 17 H 18 H 19 H 20 ------------------------------------------------------------------------------ S-SIGMA H 15 0.969339 S-SIGMA H 16 0.000001 0.981154 S-SIGMA H 17 0.000001 0.000000 0.980874 S-SIGMA H 18 0.000025 0.000220 0.000211 0.975740 S-SIGMA H 19 0.000000 0.000000 0.000000 0.000000 0.967332 S-SIGMA H 20 0.000000 0.000000 0.000000 0.000000 0.001836 0.970235 S-SIGMA H 21 0.000000 0.000000 0.000000 0.000000 0.001866 0.001919 S-SIGMA H 21 ------------------ S-SIGMA H 21 0.970426 BONDING CONTRIBUTION OF EACH M.O. 1.5900 1.3158 1.5107 1.7268 1.8870 1.9134 1.7445 1.6991 1.9309 1.7937 1.7392 1.8481 1.6173 1.4404 1.9028 1.9557 1.5761 1.9767 1.8306 1.7955 1.9131 1.6694 1.6763 1.7454 1.8418 1.3628 1.9318 0.7571 1.5060 -1.9802 -1.9937 -1.8763 -1.9152 -1.9915 -2.1293 -1.9349 -2.0011 -1.9776 -2.0094 -1.9506 -1.9743 -1.9731 -1.9806 -1.9794 -1.9646 -1.9446 -1.9569 -1.9769 -1.9526 -1.9632 -1.9587 -1.9607 -1.9605 -1.8920 (VALENCIES) BOND ORDERS 1 C (3.945) 2 C 1.441 6 C 1.374 12 H 0.956 4 C 0.094 7 O 0.052 2 C (3.948) 1 C 1.441 3 C 1.405 13 H 0.955 5 C 0.096 11 O 0.017 3 C (3.967) 2 C 1.405 4 C 1.368 9 C 0.984 6 C 0.092 11 O 0.051 10 C 0.020 7 O 0.016 4 C (3.965) 5 C 1.494 3 C 1.368 14 H 0.961 1 C 0.094 11 O 0.018 5 C (3.953) 4 C 1.494 6 C 1.331 15 H 0.955 2 C 0.096 7 O 0.035 8 C 0.015 6 C (3.918) 1 C 1.374 5 C 1.331 7 O 1.069 3 C 0.092 18 H 0.011 7 O (2.158) 6 C 1.069 8 C 0.947 1 C 0.052 5 C 0.035 3 C 0.016 8 C (3.881) 17 H 0.971 16 H 0.971 18 H 0.962 7 O 0.947 5 C 0.015 9 C (3.824) 11 O 1.826 3 C 0.984 10 C 0.967 10 C (3.908) 9 C 0.967 19 H 0.956 20 H 0.951 21 H 0.951 11 O 0.054 3 C 0.020 11 O (1.997) 9 C 1.826 10 C 0.054 3 C 0.051 4 C 0.018 2 C 0.017 12 H (0.972) 1 C 0.956 13 H (0.970) 2 C 0.955 14 H (0.976) 4 C 0.961 15 H (0.969) 5 C 0.955 16 H (0.981) 8 C 0.971 17 H (0.981) 8 C 0.971 18 H (0.976) 8 C 0.962 6 C 0.011 19 H (0.967) 10 C 0.956 20 H (0.970) 10 C 0.951 21 H (0.970) 10 C 0.951 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -2.659 Tot: -2.659 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -2683.3721 EV ELECTRON-ELECTRON (TWO-ELECTRON) 1151.1357 EV TOTAL OF ONE-CENTER TERMS -1532.2364 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -293.8831 EV EXCHANGE ENERGY -126.3801 EV EXCHANGE + RESONANCE ENERGY: -420.2632 EV ELECTRON-ELECTRON REPULSION 7041.0060 EV ELECTRON-NUCLEAR ATTRACTION -14194.9460 EV NUCLEAR-NUCLEAR REPULSION 7275.6791 EV TOTAL ELECTROSTATIC INTERACTION 121.7391 EV GRAND TOTAL OF TWO-CENTER TERMS -298.5241 EV --------------------------------------- ETOT (EONE + ETWO) -1830.7605 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.62 SECONDS == MOPAC DONE ==