******************************************************************************* ** 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: 159** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Sun May 9 07:02:12 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 = citral ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 0.18502000 * 0.52413000 * 3.58495000 * 2 C -0.05872000 * -0.48731000 * 2.47681000 * 3 C 0.06543000 * -1.97464000 * 2.76458000 * 4 C -0.38799000 * -0.06138000 * 1.22746000 * 5 C -0.51213000 * 1.42595000 * 0.93969000 * 6 C 0.48286000 * 1.81780000 * -0.14051000 * 7 C 0.19132000 * 1.03052000 * -1.40762000 * 8 C -0.15776000 * 1.76202000 * -2.69348000 * 9 C 0.24280000 * -0.32881000 * -1.39085000 * 10 C -0.04874000 * -1.11609000 * -2.65795000 * 11 O -0.00064000 * -2.38599000 * -2.64228000 * 12 H 0.43075000 * 0.00919000 * 4.49012000 * 13 H -0.69880000 * 1.10816000 * 3.73551000 * 14 H 0.99469000 * 1.16705000 * 3.30928000 * 15 H -0.86936000 * -2.45571000 * 2.56547000 * 16 H 0.82412000 * -2.39682000 * 2.13923000 * 17 H 0.32893000 * -2.11843000 * 3.79161000 * 18 H -0.55956000 * -0.77339000 * 0.44739000 * 19 H -1.50520000 * 1.64291000 * 0.60554000 * 20 H -0.30690000 * 1.98016000 * 1.83167000 * 21 H 0.39546000 * 2.86481000 * -0.34308000 * 22 H 1.47593000 * 1.60085000 * 0.19365000 * 23 H 0.56223000 * 1.52129000 * -3.44750000 * 24 H -1.13125000 * 1.46240000 * -3.02127000 * 25 H -0.15001000 * 2.81731000 * -2.51686000 * 26 H 0.48855000 * -0.84374000 * -0.48566000 * 27 H -0.29448000 * -0.60115000 * -3.56314000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.1850 0.5241 3.5850 2 C -0.0587 -0.4873 2.4768 3 C 0.0654 -1.9746 2.7646 4 C -0.3880 -0.0614 1.2275 5 C -0.5121 1.4260 0.9397 6 C 0.4829 1.8178 -0.1405 7 C 0.1913 1.0305 -1.4076 8 C -0.1578 1.7620 -2.6935 9 C 0.2428 -0.3288 -1.3908 10 C -0.0487 -1.1161 -2.6580 11 O -0.0006 -2.3860 -2.6423 12 H 0.4308 0.0092 4.4901 13 H -0.6988 1.1082 3.7355 14 H 0.9947 1.1670 3.3093 15 H -0.8694 -2.4557 2.5655 16 H 0.8241 -2.3968 2.1392 17 H 0.3289 -2.1184 3.7916 18 H -0.5596 -0.7734 0.4474 19 H -1.5052 1.6429 0.6055 20 H -0.3069 1.9802 1.8317 21 H 0.3955 2.8648 -0.3431 22 H 1.4759 1.6009 0.1936 23 H 0.5622 1.5213 -3.4475 24 H -1.1313 1.4624 -3.0213 25 H -0.1500 2.8173 -2.5169 26 H 0.4886 -0.8437 -0.4857 27 H -0.2945 -0.6012 -3.5631 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: C10 H16 O = 27 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 31 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 229.509 HEAT: -12.92430 CYCLE: 2 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 114.585 HEAT: -24.71020 CYCLE: 3 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 65.175 HEAT: -28.11484 CYCLE: 4 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 114.656 HEAT: -28.82927 CYCLE: 5 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 137.657 HEAT: -29.28152 CYCLE: 6 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 94.168 HEAT: -31.01073 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 97.921 HEAT: -31.63125 CYCLE: 8 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 80.619 HEAT: -32.97710 CYCLE: 9 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 41.341 HEAT: -34.48275 CYCLE: 10 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 32.308 HEAT: -34.91837 CYCLE: 11 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 45.948 HEAT: -35.10404 CYCLE: 12 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 38.446 HEAT: -35.58875 CYCLE: 13 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 48.284 HEAT: -35.68414 CYCLE: 14 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 50.523 HEAT: -36.15331 CYCLE: 15 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 45.555 HEAT: -36.32370 CYCLE: 16 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 57.571 HEAT: -36.34727 CYCLE: 17 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 41.885 HEAT: -36.66879 CYCLE: 18 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 26.100 HEAT: -37.16601 CYCLE: 19 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 25.922 HEAT: -37.19423 CYCLE: 20 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 19.079 HEAT: -37.36575 CYCLE: 21 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 9.761 HEAT: -37.45251 CYCLE: 22 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 6.247 HEAT: -37.51429 CYCLE: 23 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 12.559 HEAT: -37.56775 CYCLE: 24 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 8.916 HEAT: -37.65756 CYCLE: 25 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 12.729 HEAT: -37.72106 CYCLE: 26 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 11.116 HEAT: -37.76602 CYCLE: 27 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 8.373 HEAT: -37.83252 CYCLE: 28 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 7.437 HEAT: -37.88566 CYCLE: 29 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 8.092 HEAT: -38.01049 CYCLE: 30 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 9.968 HEAT: -38.20993 CYCLE: 31 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 13.965 HEAT: -38.32536 CYCLE: 32 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 9.486 HEAT: -38.47530 CYCLE: 33 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 10.948 HEAT: -38.63491 CYCLE: 34 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 16.313 HEAT: -38.77499 CYCLE: 35 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 14.951 HEAT: -38.86659 CYCLE: 36 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 7.912 HEAT: -39.01947 CYCLE: 37 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 7.978 HEAT: -39.11410 CYCLE: 38 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 9.764 HEAT: -39.21939 CYCLE: 39 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 5.918 HEAT: -39.30028 CYCLE: 40 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 6.468 HEAT: -39.36422 CYCLE: 41 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 5.849 HEAT: -39.42536 CYCLE: 42 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 3.871 HEAT: -39.46159 CYCLE: 43 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.180 HEAT: -39.48696 CYCLE: 44 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 3.714 HEAT: -39.50675 CYCLE: 45 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 3.337 HEAT: -39.53151 CYCLE: 46 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.907 HEAT: -39.55409 CYCLE: 47 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 2.915 HEAT: -39.57029 CYCLE: 48 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 2.939 HEAT: -39.58956 CYCLE: 49 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 2.715 HEAT: -39.60373 CYCLE: 50 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 2.313 HEAT: -39.61694 CYCLE: 51 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 2.677 HEAT: -39.63438 CYCLE: 52 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.259 HEAT: -39.65388 CYCLE: 53 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.935 HEAT: -39.67322 CYCLE: 54 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.349 HEAT: -39.68859 CYCLE: 55 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.855 HEAT: -39.69805 CYCLE: 56 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.902 HEAT: -39.70659 CYCLE: 57 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.495 HEAT: -39.71553 CYCLE: 58 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 2.462 HEAT: -39.72480 CYCLE: 59 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.631 HEAT: -39.74427 CYCLE: 60 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.478 HEAT: -39.76070 CYCLE: 61 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 2.345 HEAT: -39.77667 CYCLE: 62 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.164 HEAT: -39.78661 CYCLE: 63 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.376 HEAT: -39.80245 CYCLE: 64 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.279 HEAT: -39.81285 CYCLE: 65 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.324 HEAT: -39.82889 CYCLE: 66 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 2.340 HEAT: -39.83974 CYCLE: 67 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.998 HEAT: -39.85385 CYCLE: 68 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.970 HEAT: -39.86417 CYCLE: 69 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.831 HEAT: -39.87520 CYCLE: 70 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 1.953 HEAT: -39.88335 CYCLE: 71 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.927 HEAT: -39.89283 CYCLE: 72 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.042 HEAT: -39.90528 CYCLE: 73 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.392 HEAT: -39.91698 CYCLE: 74 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.354 HEAT: -39.93224 CYCLE: 75 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.816 HEAT: -39.95526 CYCLE: 76 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 3.314 HEAT: -39.97216 CYCLE: 77 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.956 HEAT: -40.00397 CYCLE: 78 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.780 HEAT: -40.02531 CYCLE: 79 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 7.532 HEAT: -40.04070 CYCLE: 80 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.164 HEAT: -40.07433 CYCLE: 81 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.383 HEAT: -40.08956 CYCLE: 82 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 9.410 HEAT: -40.10621 CYCLE: 83 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.589 HEAT: -40.15596 CYCLE: 84 TIME: 0.006 TIME LEFT: 2.00D GRAD.: 3.210 HEAT: -40.17766 CYCLE: 85 TIME: 0.010 TIME LEFT: 2.00D GRAD.: 8.219 HEAT: -40.26886 CYCLE: 86 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 6.122 HEAT: -40.33059 CYCLE: 87 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 6.925 HEAT: -40.41852 CYCLE: 88 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 5.597 HEAT: -40.43879 CYCLE: 89 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.611 HEAT: -40.48334 CYCLE: 90 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 3.108 HEAT: -40.50816 CYCLE: 91 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 3.603 HEAT: -40.52260 CYCLE: 92 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.819 HEAT: -40.53476 CYCLE: 93 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.482 HEAT: -40.55189 CYCLE: 94 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.006 HEAT: -40.55957 CYCLE: 95 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.830 HEAT: -40.56852 CYCLE: 96 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.975 HEAT: -40.57562 CYCLE: 97 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 2.147 HEAT: -40.58323 CYCLE: 98 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.632 HEAT: -40.59644 CYCLE: 99 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.451 HEAT: -40.60168 CYCLE: 100 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 1.314 HEAT: -40.60777 CYCLE: 101 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 0.887 HEAT: -40.61060 GRADIENT = 0.88688 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- PM7 GRAPHF AUX BONDS DENSITY PI ENPART +MMOK GRAPHF VECTORS Jobname = citral GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 20.288W) Sun May 9 07:02:13 2021 No. of days remaining = 159 FINAL HEAT OF FORMATION = -40.61060 KCAL/MOL = -169.91476 KJ/MOL TOTAL ENERGY = -1739.40086 EV ELECTRONIC ENERGY = -9623.63688 EV POINT GROUP: C1 CORE-CORE REPULSION = 7884.23602 EV COSMO AREA = 215.81 SQUARE ANGSTROMS COSMO VOLUME = 225.39 CUBIC ANGSTROMS GRADIENT NORM = 0.88688 = 0.17068 PER ATOM IONIZATION POTENTIAL = 9.398187 EV HOMO LUMO ENERGIES (EV) = -9.398 -0.076 NO. OF FILLED LEVELS = 31 MOLECULAR WEIGHT = 152.2358 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 23 H 17 8.25569 H 13 O 11 6.38987 H 24 H 12 3.32098 SCF CALCULATIONS = 110 WALL-CLOCK TIME = 0.758 SECONDS COMPUTATION TIME = 4.016 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 0.55005823 * 0.51159623 * 3.54890799 * 2 C -0.14818318 * -0.37091914 * 2.56738453 * 3 C -0.28673157 * -1.79927932 * 2.98415841 * 4 C -0.62864061 * 0.05382657 * 1.39182957 * 5 C -0.52161550 * 1.45219226 * 0.87805185 * 6 C 0.61588894 * 1.54792769 * -0.15988956 * 7 C 0.20464751 * 0.88381710 * -1.44047748 * 8 C -0.56229908 * 1.73954674 * -2.39173639 * 9 C 0.51627433 * -0.39914141 * -1.68264861 * 10 C 0.14424397 * -1.12670364 * -2.90077796 * 11 O 0.30018423 * -2.32283153 * -3.00161840 * 12 H 1.20671735 * -0.05276373 * 4.22401208 * 13 H -0.17473809 * 1.04835271 * 4.17791869 * 14 H 1.17595019 * 1.26684883 * 3.05466481 * 15 H -0.88754021 * -2.39104169 * 2.28031491 * 16 H 0.69756261 * -2.28564718 * 3.05456579 * 17 H -0.76619937 * -1.88426741 * 3.96878948 * 18 H -1.12415706 * -0.63277052 * 0.70598909 * 19 H -1.48288612 * 1.76741164 * 0.42295818 * 20 H -0.33894499 * 2.17597337 * 1.69640373 * 21 H 0.88003739 * 2.60943079 * -0.33261769 * 22 H 1.53318337 * 1.08185457 * 0.25741123 * 23 H 0.06163997 * 2.03735948 * -3.24868481 * 24 H -1.44767194 * 1.22624910 * -2.79317710 * 25 H -0.92456128 * 2.66757186 * -1.92703075 * 26 H 1.06771553 * -0.99680743 * -0.95286340 * 27 H -0.28066831 * -0.56161711 * -3.74164449 * CARTESIAN COORDINATES 1 C 0.550058228 0.511596234 3.548907987 2 C -0.148183185 -0.370919139 2.567384533 3 C -0.286731575 -1.799279320 2.984158406 4 C -0.628640611 0.053826572 1.391829572 5 C -0.521615504 1.452192263 0.878051853 6 C 0.615888943 1.547927688 -0.159889560 7 C 0.204647505 0.883817105 -1.440477479 8 C -0.562299080 1.739546737 -2.391736391 9 C 0.516274332 -0.399141405 -1.682648614 10 C 0.144243968 -1.126703637 -2.900777962 11 O 0.300184235 -2.322831525 -3.001618396 12 H 1.206717348 -0.052763730 4.224012078 13 H -0.174738093 1.048352705 4.177918686 14 H 1.175950191 1.266848828 3.054664806 15 H -0.887540215 -2.391041692 2.280314914 16 H 0.697562606 -2.285647180 3.054565792 17 H -0.766199372 -1.884267406 3.968789480 18 H -1.124157063 -0.632770518 0.705989092 19 H -1.482886117 1.767411643 0.422958181 20 H -0.338944986 2.175973375 1.696403726 21 H 0.880037390 2.609430786 -0.332617693 22 H 1.533183372 1.081854567 0.257411230 23 H 0.061639972 2.037359477 -3.248684808 24 H -1.447671942 1.226249098 -2.793177105 25 H -0.924561281 2.667571861 -1.927030753 26 H 1.067715527 -0.996807430 -0.952863397 27 H -0.280668308 -0.561617114 -3.741644491 Empirical Formula: C10 H16 O = 27 atoms MOLECULAR POINT GROUP : C1 EIGENVECTORS Root No. 23 24 25 26 27 28 29 30 23 A 24 A 25 A 26 A 27 A 28 A 29 A 30 A -13.203 -12.961 -12.666 -12.533 -11.792 -11.587 -10.125 -9.866 S C 1 -0.0172 0.0070 -0.0026 -0.0689 -0.0001 0.0540 0.0074 -0.0014 Px C 1 -0.0549 -0.1017 -0.0831 0.1356 -0.0293 -0.1255 -0.0471 -0.0056 Py C 1 -0.0260 0.2080 0.3017 0.2517 0.0340 -0.2910 0.0026 0.0097 Pz C 1 0.1270 -0.2169 -0.2601 0.1833 -0.0829 -0.1132 0.0057 0.0093 S C 2 -0.0416 0.0023 0.0115 -0.0221 -0.0314 -0.0253 0.0018 0.0031 Px C 2 -0.0009 0.0437 0.0434 -0.1613 0.0601 0.1170 0.1131 0.0242 Py C 2 0.0397 0.0176 -0.2325 -0.1437 -0.1551 0.2748 -0.0104 -0.0102 Pz C 2 -0.0631 0.0466 0.2012 -0.2314 0.1916 0.0880 -0.0545 -0.0201 S C 3 -0.0164 0.0012 0.0448 0.0104 0.0358 -0.0772 -0.0063 0.0024 Px C 3 0.0910 0.1213 0.0477 0.2443 -0.0355 -0.0480 -0.0394 -0.0096 Py C 3 -0.0215 0.0416 0.2726 0.1639 0.1557 -0.2913 -0.0081 0.0076 Pz C 3 0.2474 0.2062 -0.0674 0.3662 -0.1443 0.0426 0.0292 0.0032 S C 4 0.0805 0.0112 -0.0708 0.0222 0.0312 -0.0084 0.0066 -0.0004 Px C 4 0.0728 -0.0607 -0.1287 0.0417 -0.0697 -0.1302 0.1340 0.0452 Py C 4 -0.0896 -0.1988 -0.0542 -0.1294 0.1391 -0.3846 -0.0819 0.0131 Pz C 4 -0.0343 -0.1222 -0.2350 0.1887 -0.2334 -0.0911 -0.0861 -0.0089 S C 5 -0.0041 -0.0308 0.0030 0.0006 0.0098 -0.0463 0.0509 0.0014 Px C 5 0.3544 0.0911 -0.0136 0.0094 0.2460 0.1133 0.0768 -0.0196 Py C 5 0.0303 0.0916 0.0307 0.1684 -0.1052 0.4012 0.0210 -0.0225 Pz C 5 0.0061 -0.1639 0.1140 0.0665 0.3505 0.1073 -0.1188 -0.0255 S C 6 -0.0304 -0.0085 -0.0409 0.0305 0.0042 0.0016 -0.0219 -0.0411 Px C 6 -0.2585 -0.0788 0.2002 -0.0742 -0.2008 -0.0094 -0.0929 0.0337 Py C 6 0.2621 0.1358 -0.1962 -0.2233 0.1687 -0.2276 -0.0273 0.0810 Pz C 6 0.1559 0.1789 0.0964 -0.1630 -0.3058 -0.0241 0.0425 0.0815 S C 7 -0.0062 -0.0108 0.0068 0.0372 0.0479 0.0408 0.0007 0.0043 Px C 7 -0.1668 0.0364 -0.1115 0.0771 0.1394 -0.0016 0.4457 -0.0420 Py C 7 0.0671 -0.3060 0.1885 0.0930 0.0008 0.0726 0.1512 -0.0653 Pz C 7 -0.1461 -0.0701 -0.1154 0.2150 0.2206 0.1170 -0.2337 -0.0606 S C 8 0.0309 -0.0261 0.0538 -0.0168 -0.0481 0.0055 0.0018 0.0071 Px C 8 0.1701 -0.0336 0.1184 -0.0530 -0.1444 0.0136 -0.1495 0.0431 Py C 8 -0.1324 0.3131 -0.1212 -0.0372 0.0323 -0.0071 -0.0521 0.0022 Pz C 8 0.0984 0.0359 0.2112 -0.1542 -0.1842 -0.0207 0.0789 0.0613 S C 9 0.0835 0.0237 -0.0156 -0.0588 -0.0158 -0.0550 -0.0039 -0.1174 Px C 9 0.1344 -0.1483 0.0903 -0.0184 -0.0265 -0.0343 0.5791 0.0701 Py C 9 -0.1426 0.3092 -0.1853 -0.0554 0.0529 -0.0491 0.1954 0.1250 Pz C 9 0.2760 -0.0809 0.0686 -0.0836 -0.0442 -0.0152 -0.2753 0.3098 S C 10 -0.0564 -0.0136 -0.0018 0.0438 0.0269 0.0294 -0.0055 0.0212 Px C 10 -0.0627 0.1110 -0.0504 0.0089 0.0116 0.0093 -0.0218 -0.0876 Py C 10 -0.0522 -0.1115 0.0424 0.0804 0.0288 0.0451 -0.0150 0.0202 Pz C 10 -0.1682 0.0062 -0.0404 0.0660 0.0364 0.0162 0.0083 -0.2121 S O 11 -0.0236 -0.0811 0.0298 0.0421 0.0112 0.0181 -0.0042 0.0005 Px O 11 -0.0946 0.1063 -0.0557 0.0585 0.0484 0.0703 -0.2836 0.3221 Py O 11 0.0180 0.2181 -0.0915 -0.0919 -0.0192 -0.0443 -0.0252 -0.0437 Pz O 11 -0.2183 -0.0157 -0.0538 0.1285 0.1082 0.0855 0.1609 0.7499 S H 12 0.0403 -0.2175 -0.2823 0.0209 -0.0727 0.0387 -0.0193 -0.0038 S H 13 0.0624 0.0375 0.0412 0.0681 -0.0067 -0.0638 0.0371 0.0112 S H 14 -0.0847 0.1396 0.2217 0.0934 0.0469 -0.1343 -0.0223 -0.0031 S H 15 -0.1506 -0.1572 -0.0669 -0.3450 0.0471 0.0949 0.0036 -0.0002 S H 16 0.0698 0.0733 -0.0419 0.1356 -0.0675 0.0247 -0.0322 -0.0092 S H 17 0.1293 0.0940 -0.0569 0.1667 -0.0803 0.0191 0.0362 0.0079 S H 18 0.0783 0.1694 0.1400 -0.0481 0.0935 0.2945 0.0236 -0.0178 S H 19 -0.2306 -0.0016 -0.0124 0.0062 -0.3147 -0.0503 0.0208 0.0222 S H 20 0.0561 -0.0359 0.1032 0.1276 0.2021 0.2646 -0.0238 -0.0332 S H 21 0.1086 0.0690 -0.1448 -0.1492 0.1339 -0.1803 -0.0689 0.0426 S H 22 -0.2034 -0.0495 0.2021 -0.0068 -0.2876 0.0624 -0.0528 0.0019 S H 23 0.0054 0.0115 -0.0687 0.0537 0.0282 0.0223 -0.1466 -0.0099 S H 24 -0.0663 -0.1229 -0.0557 0.0842 0.1094 0.0058 0.1063 -0.0358 S H 25 -0.0751 0.2121 -0.0182 -0.0773 -0.0350 -0.0211 0.0371 0.0216 S H 26 0.2821 -0.2040 0.1456 -0.0620 -0.0759 -0.0257 -0.0004 0.0847 S H 27 0.0625 -0.1174 0.0595 0.0332 0.0140 0.0358 -0.0067 0.3136 Root No. 31 32 33 34 35 36 37 38 31 A 32 A 33 A 34 A 35 A 36 A 37 A 38 A -9.398 -0.076 1.199 1.836 3.457 3.836 3.881 4.156 S C 1 -0.0030 0.0010 0.0023 0.0001 0.0045 0.0399 -0.0726 0.0731 Px C 1 -0.1397 0.0033 -0.0128 0.0012 -0.0026 -0.0535 0.0915 -0.0965 Py C 1 0.0329 0.0007 0.0049 0.0024 -0.0020 -0.0865 0.1573 -0.1706 Pz C 1 0.0795 -0.0019 0.0062 0.0010 -0.0015 -0.0595 0.1220 -0.1412 S C 2 0.0003 0.0025 -0.0020 0.0023 -0.0046 0.0020 -0.0223 0.0112 Px C 2 0.4954 -0.0562 0.6103 0.0634 -0.0245 -0.0843 0.1039 -0.0821 Py C 2 -0.1255 0.0150 -0.1506 -0.0126 -0.0104 -0.1920 0.3411 -0.3105 Pz C 2 -0.2520 0.0249 -0.3002 -0.0338 0.0267 0.0250 0.0348 -0.1240 S C 3 0.0014 -0.0000 0.0002 0.0010 -0.0054 -0.0627 0.1049 -0.0732 Px C 3 -0.1486 0.0033 -0.0167 -0.0004 -0.0022 -0.0190 0.0301 -0.0259 Py C 3 0.0384 -0.0006 0.0047 0.0024 -0.0139 -0.1666 0.2867 -0.2261 Pz C 3 0.0730 -0.0014 0.0086 -0.0003 0.0059 0.0477 -0.0718 0.0377 S C 4 -0.0040 0.0023 0.0064 0.0028 -0.0110 -0.0740 0.1170 -0.0227 Px C 4 0.5760 0.0315 -0.5673 -0.0703 0.0482 0.0541 0.0317 -0.1192 Py C 4 -0.1263 -0.0025 0.1393 0.0294 -0.0427 -0.2116 0.2918 -0.0603 Pz C 4 -0.2749 -0.0166 0.2772 0.0342 -0.0061 0.0291 -0.0653 0.0217 S C 5 0.0019 0.0595 -0.0261 0.0380 -0.0584 -0.0447 -0.0771 0.2146 Px C 5 -0.1440 0.0805 -0.0354 0.0583 -0.1192 -0.2511 0.0933 0.3372 Py C 5 0.0267 0.0093 0.0023 0.0130 -0.0219 -0.1974 0.3155 -0.1204 Pz C 5 0.0746 -0.0882 0.0397 -0.0580 0.1536 0.2944 -0.1367 -0.2685 S C 6 -0.0593 -0.0199 0.0676 -0.0096 -0.1105 0.0512 -0.1264 -0.2102 Px C 6 0.1374 0.0078 -0.1003 0.0212 0.0191 -0.2290 0.1445 0.4061 Py C 6 0.0417 -0.0037 -0.0065 0.0049 0.1582 0.0772 0.1999 0.1143 Pz C 6 -0.1438 -0.0100 0.1064 -0.0025 0.4640 0.3261 0.0997 -0.1557 S C 7 0.0001 -0.0021 0.0082 0.0201 0.0491 0.3006 0.2709 0.1358 Px C 7 -0.0590 0.5465 0.0202 0.3189 0.2552 -0.1025 -0.1331 -0.1294 Py C 7 -0.0161 0.1934 0.0143 0.0938 0.0481 0.3345 0.2725 0.1066 Pz C 7 0.0489 -0.2755 0.0057 -0.1605 0.4698 -0.1344 0.0157 0.0270 S C 8 -0.0074 -0.0029 0.0015 0.0009 0.1063 -0.1470 -0.1058 -0.0402 Px C 8 0.0106 -0.0238 0.0005 -0.0054 0.1508 -0.2033 -0.1706 -0.1060 Py C 8 0.0052 -0.0037 0.0019 0.0012 -0.1339 0.2748 0.2181 0.1065 Pz C 8 -0.0248 0.0149 0.0018 -0.0042 0.2220 -0.2659 -0.1761 -0.0705 S C 9 -0.0026 -0.0027 0.0082 -0.0086 -0.1059 0.0289 -0.0285 -0.0954 Px C 9 -0.1436 -0.3495 0.0218 -0.4250 0.0741 -0.0661 0.0249 0.0878 Py C 9 -0.0474 -0.1205 0.0074 -0.1499 0.1209 0.0244 0.0848 0.0977 Pz C 9 0.0336 0.1789 -0.0036 0.2104 0.2590 -0.0352 0.0512 0.1480 S C 10 0.0034 0.0031 -0.0002 0.0017 0.2545 -0.0330 0.0774 0.1786 Px C 10 0.0041 -0.4306 -0.0976 0.6025 0.0763 -0.0017 0.0048 0.0196 Py C 10 0.0035 -0.0748 -0.0162 0.0883 0.1258 -0.0048 0.0442 0.0786 Pz C 10 0.0188 0.1733 0.0386 -0.2352 0.2287 -0.0442 0.0504 0.1164 S O 11 0.0014 -0.0025 0.0000 -0.0043 0.0055 0.0022 0.0039 0.0012 Px O 11 0.0429 0.3556 0.0655 -0.3645 -0.0214 -0.0029 -0.0010 -0.0025 Py O 11 0.0067 0.0478 0.0110 -0.0728 -0.0601 0.0138 -0.0110 -0.0432 Pz O 11 -0.0694 -0.1467 -0.0259 0.1403 -0.0727 0.0151 -0.0156 -0.0378 S H 12 -0.0552 0.0037 -0.0487 -0.0053 -0.0027 -0.0161 0.0219 -0.0103 S H 13 0.1481 -0.0098 0.1183 0.0131 -0.0064 0.0111 -0.0420 0.0656 S H 14 -0.0894 0.0059 -0.0697 -0.0085 0.0070 0.0554 -0.0788 0.0696 S H 15 0.0128 -0.0010 0.0106 0.0014 -0.0014 -0.0385 0.0753 -0.0841 S H 16 -0.1406 0.0095 -0.1059 -0.0113 0.0035 -0.0097 0.0283 -0.0300 S H 17 0.1263 -0.0080 0.0948 0.0106 -0.0085 -0.0244 0.0209 0.0040 S H 18 -0.0065 0.0007 -0.0032 0.0022 0.0006 -0.0548 0.1159 -0.1056 S H 19 0.1037 0.0140 -0.0718 0.0004 0.0382 0.0063 -0.0002 0.0684 S H 20 0.0495 -0.0201 -0.0359 -0.0177 -0.0823 -0.0302 -0.0988 0.0676 S H 21 0.0539 -0.0574 -0.0225 -0.0391 0.0114 -0.0110 -0.1702 -0.0779 S H 22 0.0101 -0.0415 0.0155 -0.0288 -0.0841 0.0987 0.0617 -0.0897 S H 23 0.0211 -0.1031 -0.0022 -0.0678 0.0698 -0.0707 -0.0102 0.0244 S H 24 -0.0069 0.0769 0.0042 0.0470 0.1100 -0.0085 -0.0094 -0.0295 S H 25 -0.0109 0.0260 -0.0012 0.0176 -0.0426 -0.0966 -0.1130 -0.0785 S H 26 -0.0145 0.0157 0.0008 -0.0127 -0.1386 0.0955 0.0453 -0.0038 S H 27 -0.0177 0.0083 0.0006 0.0141 -0.0860 0.0025 -0.0434 -0.0904 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.457986 4.4580 1.04962 3.40836 2 C 0.060972 3.9390 1.07052 2.86851 3 C -0.456801 4.4568 1.05111 3.40569 4 C -0.240457 4.2405 1.08331 3.15714 5 C -0.249556 4.2496 1.05175 3.19780 6 C -0.304118 4.3041 1.06115 3.24296 7 C 0.155573 3.8444 1.08719 2.75723 8 C -0.480163 4.4802 1.05226 3.42791 9 C -0.392749 4.3927 1.09387 3.29888 10 C 0.354782 3.6452 1.12852 2.51669 11 O -0.448513 6.4485 1.87957 4.56894 12 H 0.153167 0.8468 0.84683 13 H 0.156640 0.8434 0.84336 14 H 0.152934 0.8471 0.84707 15 H 0.156623 0.8434 0.84338 16 H 0.158432 0.8416 0.84157 17 H 0.154481 0.8455 0.84552 18 H 0.155558 0.8444 0.84444 19 H 0.143537 0.8565 0.85646 20 H 0.141445 0.8586 0.85856 21 H 0.147202 0.8528 0.85280 22 H 0.160511 0.8395 0.83949 23 H 0.167498 0.8325 0.83250 24 H 0.164858 0.8351 0.83514 25 H 0.161084 0.8389 0.83892 26 H 0.185406 0.8146 0.81459 27 H 0.099639 0.9004 0.90036 DIPOLE X Y Z TOTAL POINT-CHG. -0.467 4.300 1.567 4.601 HYBRID 0.064 -0.036 0.111 0.133 SUM -0.403 4.264 1.678 4.600 DENSITY MATRIX IS S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ S C 1 1.049624 PX C 1 0.019363 1.146646 PY C 1 0.019481 -0.035372 1.138593 PZ C 1 0.024125 -0.038590 -0.050849 1.123123 S C 2 0.253129 -0.227765 -0.292062 -0.323893 1.070519 PX C 2 0.198326 -0.031534 -0.232738 -0.269010 0.001623 0.954864 PY C 2 0.257544 -0.229203 -0.185706 -0.307117 -0.002388 -0.003941 PZ C 2 0.276186 -0.262837 -0.298416 -0.240358 0.001149 -0.000504 S C 3 -0.018450 0.002814 0.025293 -0.002397 0.250667 -0.042121 PX C 3 -0.010781 -0.005912 0.009674 0.009566 0.044293 0.133545 PY C 3 -0.016569 0.020025 0.030566 0.018635 0.469756 -0.085332 PZ C 3 -0.011910 0.003841 -0.007562 0.004712 -0.136646 -0.004489 S C 4 -0.008349 0.005421 -0.007395 0.014768 0.345662 -0.180256 PX C 4 -0.009569 -0.048678 0.022002 0.040701 0.189692 0.671684 PY C 4 -0.006622 0.010816 0.003223 -0.013292 -0.145958 -0.078387 PZ C 4 -0.017169 0.044925 0.007603 0.013257 0.453298 -0.538742 S C 5 -0.022936 0.002946 -0.003048 0.020432 -0.008388 0.013814 PX C 5 -0.003648 -0.004632 -0.005672 -0.000952 -0.009924 -0.026300 PY C 5 0.006330 -0.016934 -0.028613 -0.016386 0.003824 0.002322 PZ C 5 -0.020983 0.000954 -0.005858 0.013366 -0.017630 0.009390 S C 6 -0.002974 0.001038 -0.004521 0.001691 0.005404 -0.057247 PX C 6 -0.004509 -0.008085 -0.002218 0.005820 -0.012837 0.067706 PY C 6 0.001344 0.001807 0.002850 -0.000574 -0.000629 0.019661 PZ C 6 -0.001823 0.002796 -0.005356 -0.001054 0.004872 -0.074028 S C 7 -0.000393 0.001039 -0.000117 -0.000377 0.000419 -0.003840 PX C 7 -0.000212 -0.001807 -0.001217 0.000656 -0.002675 0.012936 PY C 7 0.000021 -0.000327 -0.000522 -0.000281 -0.001577 0.005792 PZ C 7 -0.000014 0.001956 0.000072 -0.001194 0.001577 -0.010453 S C 8 -0.000439 -0.000263 -0.000459 0.000378 -0.000798 -0.001688 PX C 8 0.000016 -0.000159 -0.000248 -0.000022 0.000114 -0.001978 PY C 8 0.000111 0.000369 0.000237 -0.000202 -0.000302 -0.000804 PZ C 8 -0.000529 -0.000526 -0.000566 0.000527 -0.000999 -0.000042 S C 9 -0.000437 0.000987 0.000521 0.000369 0.000731 -0.006533 PX C 9 0.001467 0.001534 0.000059 -0.002115 0.000591 -0.017999 PY C 9 0.000797 0.000420 0.000074 -0.000859 0.001403 -0.003694 PZ C 9 -0.001285 -0.000051 0.000210 0.001458 -0.000423 0.001770 S C 10 -0.000018 -0.000131 -0.000126 -0.000024 -0.000215 0.001322 PX C 10 0.000551 0.000109 -0.000152 -0.000841 -0.000000 -0.002402 PY C 10 0.000122 -0.000093 -0.000096 -0.000184 -0.000080 0.000599 PZ C 10 -0.000195 -0.000215 -0.000106 0.000260 -0.000198 0.002857 S O 11 0.000016 -0.000013 -0.000003 -0.000015 0.000018 0.000142 PX O 11 -0.000568 -0.000400 0.000014 0.000845 -0.000284 0.004908 S C 1 PX C 1 PY C 1 PZ C 1 S C 2 PX C 2 ------------------------------------------------------------------------------ PY O 11 -0.000027 -0.000032 0.000045 0.000096 0.000127 0.000494 PZ O 11 0.000233 0.000250 0.000078 -0.000317 0.000232 -0.002834 S H 12 0.500140 0.494375 -0.463960 0.506755 0.004937 0.020770 S H 13 0.496421 -0.572855 0.401937 0.469686 0.008848 -0.035114 S H 14 0.497714 0.469946 0.574173 -0.406828 0.006103 0.026703 S H 15 0.037347 -0.021660 -0.041020 -0.033545 0.003479 -0.009848 S H 16 -0.007158 -0.005084 0.009679 0.006327 0.007802 0.037773 S H 17 -0.010430 0.009686 0.008138 0.008443 0.007817 -0.030146 S H 18 0.043081 -0.035911 -0.042751 -0.053771 -0.008259 -0.000971 S H 19 0.004720 -0.001723 0.004848 -0.001409 0.031711 0.049307 S H 20 0.004988 -0.013757 0.009359 -0.011837 -0.019351 0.031679 S H 21 -0.000948 0.000247 0.002834 0.002468 -0.001098 0.019249 S H 22 0.001062 0.000772 -0.001425 -0.004279 0.004252 -0.005980 S H 23 0.000192 0.000417 0.000160 -0.000327 0.000721 -0.002902 S H 24 -0.000054 -0.000154 -0.000099 0.000056 -0.000348 0.002011 S H 25 -0.000089 -0.000214 -0.000050 0.000166 -0.000042 0.000271 S H 26 -0.000186 0.000011 0.000161 0.000285 0.000996 -0.000799 S H 27 -0.000089 0.000112 0.000058 0.000079 -0.000021 -0.000992 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ PY C 2 0.950594 PZ C 2 -0.006804 0.963052 S C 3 -0.407625 0.115884 1.051108 PX C 3 -0.075929 -0.007016 -0.004884 1.177902 PY C 3 -0.630833 0.216282 -0.038981 -0.011129 1.054976 PZ C 3 0.224784 0.037633 0.008091 0.009100 0.036120 1.172816 S C 4 0.170971 -0.434635 -0.020845 0.011064 -0.015036 0.026584 PX C 4 -0.067130 -0.548924 0.003108 -0.057661 0.004796 0.030371 PY C 4 0.105342 0.264590 0.015022 0.013027 0.001610 -0.009051 PZ C 4 0.286370 -0.276442 -0.000412 0.024451 -0.025704 -0.007728 S C 5 -0.010347 -0.001131 0.023687 -0.001452 0.037563 -0.016296 PX C 5 0.007800 0.021019 -0.001181 -0.000376 -0.001482 0.001566 PY C 5 -0.003453 -0.019232 -0.039698 -0.000610 -0.062185 0.027173 PZ C 5 0.001030 0.008380 0.017184 0.002655 0.027010 -0.011442 S C 6 0.014306 0.020064 -0.000809 0.004504 -0.002410 -0.001907 PX C 6 -0.019962 -0.018256 0.001192 -0.005884 0.004118 0.001775 PY C 6 -0.002011 -0.008025 0.001374 -0.000610 0.002228 -0.000106 PZ C 6 0.017200 0.028434 -0.001674 0.005981 -0.003831 -0.001994 S C 7 0.001263 0.000974 -0.000081 0.000473 -0.000285 -0.000065 PX C 7 -0.004805 -0.004010 0.000138 -0.001702 0.000585 0.000524 PY C 7 -0.002149 -0.001643 -0.000038 -0.000501 0.000092 0.000258 PZ C 7 0.003433 0.002994 -0.000605 0.001443 -0.001143 -0.000007 S C 8 0.000061 0.001674 0.000031 0.000120 0.000220 -0.000099 PX C 8 0.000396 0.000840 -0.000184 0.000148 -0.000167 0.000047 PY C 8 0.000162 0.000893 0.000202 0.000127 0.000160 -0.000198 PZ C 8 -0.000323 0.001099 0.000067 -0.000044 0.000336 -0.000036 S C 9 0.002437 0.002478 -0.000091 0.000422 0.000601 -0.000070 PX C 9 0.004129 0.007752 -0.000710 0.001753 -0.001131 -0.000331 PY C 9 0.001049 0.000062 0.000130 0.000556 -0.000822 -0.000291 PZ C 9 0.000341 -0.000069 0.000032 -0.000537 0.001368 0.000225 S C 10 -0.000432 -0.000492 -0.000069 -0.000083 -0.000062 0.000128 PX C 10 0.000586 0.001188 -0.000258 0.000425 -0.000565 0.000039 PY C 10 -0.000212 -0.000265 -0.000079 0.000022 -0.000167 0.000079 PZ C 10 -0.000858 -0.001319 0.000010 -0.000270 0.000094 0.000160 S O 11 -0.000039 -0.000101 -0.000005 0.000000 -0.000019 0.000011 PX O 11 -0.001237 -0.002065 0.000238 -0.000618 0.000532 0.000074 PY O 11 -0.000085 -0.000377 0.000068 -0.000057 0.000041 -0.000022 PZ O 11 0.000787 0.001184 -0.000063 0.000307 -0.000165 -0.000086 S H 12 -0.007281 0.003644 -0.016917 0.000271 -0.027264 0.015687 S H 13 0.018983 0.026536 0.008116 0.013105 0.011213 -0.011895 S H 14 0.008110 -0.010173 0.030473 -0.003190 0.049091 -0.005904 S H 15 -0.009462 -0.005173 0.499429 -0.467090 -0.428985 -0.561210 S H 16 -0.018086 -0.011130 0.497583 0.765066 -0.350076 0.051180 S H 17 -0.000272 0.024223 0.498737 -0.366234 -0.038791 0.759455 S H 18 -0.017349 0.000970 -0.020195 -0.001863 -0.030175 0.009463 S H 19 -0.003383 -0.061724 -0.003326 -0.005807 -0.005969 0.004938 PY C 2 PZ C 2 S C 3 PX C 3 PY C 3 PZ C 3 ------------------------------------------------------------------------------ S H 20 -0.013677 0.007097 0.002307 -0.000891 0.007447 -0.000305 S H 21 -0.003867 -0.007058 0.003641 -0.001124 0.006466 -0.001779 S H 22 0.003725 -0.001905 -0.001983 0.000841 -0.003589 0.001146 S H 23 0.000983 0.000612 -0.000179 0.000336 -0.000377 -0.000003 S H 24 -0.000604 -0.000617 0.000046 -0.000205 0.000159 0.000065 S H 25 0.000044 -0.000078 0.000038 -0.000096 0.000046 0.000034 S H 26 0.000604 -0.000710 0.000277 0.000322 0.000334 -0.000659 S H 27 0.000328 0.000566 0.000001 0.000037 0.000130 -0.000038 S C 4 PX C 4 PY C 4 PZ C 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S C 4 1.083314 PX C 4 -0.035721 1.089709 PY C 4 -0.039583 0.010156 1.026397 PZ C 4 -0.040471 -0.008609 0.057510 1.041037 S C 5 0.248937 0.047814 0.407897 -0.135463 1.051752 PX C 5 -0.022024 0.130654 -0.061293 -0.014485 -0.035276 1.072608 PY C 5 -0.451574 -0.070327 -0.616743 0.235779 0.041685 -0.003137 PZ C 5 0.169074 -0.002738 0.263973 0.013386 0.019756 0.086746 S C 6 -0.005421 -0.000489 0.002623 0.002092 0.207583 0.313819 PX C 6 -0.002139 -0.008069 -0.000322 0.002478 -0.319607 -0.373488 PY C 6 0.010703 -0.019613 0.017125 0.009369 -0.035818 -0.035269 PZ C 6 -0.004653 0.006839 -0.009400 -0.001131 0.282722 0.402774 S C 7 -0.005405 0.000277 -0.001257 0.003560 -0.003755 0.008245 PX C 7 0.005931 0.002593 -0.004169 -0.005991 -0.014924 -0.017898 PY C 7 0.002814 -0.001807 -0.002423 0.000847 -0.006006 -0.002226 PZ C 7 -0.007960 -0.003036 -0.004506 0.005738 0.010615 0.014761 S C 8 -0.000004 0.000949 0.000344 -0.000426 -0.005130 0.010514 PX C 8 0.000255 -0.000098 -0.000840 -0.000916 0.010706 0.005468 PY C 8 0.000937 0.000211 0.001050 -0.000186 -0.006172 0.004180 PZ C 8 0.000661 0.000915 0.000492 -0.000809 -0.007902 0.004185 S C 9 -0.004831 0.002893 0.006162 0.003117 0.002550 0.004560 PX C 9 0.002448 -0.006186 -0.001597 0.001937 0.046873 0.055126 PY C 9 0.004331 -0.002471 -0.001708 -0.002814 0.021113 0.025970 PZ C 9 -0.005191 0.008940 0.004586 -0.000711 -0.026257 -0.029582 S C 10 -0.000060 -0.000212 -0.001054 -0.000121 -0.000737 -0.000271 PX C 10 0.001901 -0.003401 -0.002601 -0.000990 0.008731 0.011764 PY C 10 0.000671 -0.000749 -0.001297 -0.000528 0.001572 0.002366 PZ C 10 -0.000685 0.000258 -0.000205 0.000499 -0.002934 -0.003893 S O 11 0.000108 -0.000105 -0.000099 -0.000053 0.000373 0.000449 PX O 11 -0.001297 0.002340 0.001415 0.000372 -0.014099 -0.018042 PY O 11 0.000183 0.000310 0.000367 -0.000221 -0.000596 -0.000994 PZ O 11 0.000524 -0.000422 -0.000041 -0.000271 0.005974 0.007624 S H 12 0.034906 -0.023200 0.000059 0.057213 0.007599 0.003067 S H 13 0.003059 0.098068 -0.028106 -0.042847 -0.000233 -0.005550 S H 14 -0.013283 -0.061789 0.016482 0.011186 -0.002138 0.010675 S H 15 -0.018386 -0.001042 -0.000553 -0.022617 0.004765 0.000327 S H 16 0.021002 -0.080927 0.016531 0.063462 -0.004451 0.002954 S H 17 0.025511 0.090592 -0.028026 -0.015327 -0.001653 -0.003013 S H 18 0.562959 -0.366735 -0.509023 -0.500437 -0.004451 0.007461 S H 19 -0.001035 -0.016292 0.011744 0.002634 0.505012 -0.724959 S H 20 0.012167 -0.006491 -0.001177 0.000290 0.505239 0.172686 S H 21 0.034577 -0.001193 0.048205 -0.015078 0.000365 0.006029 S H 22 -0.012140 0.006828 -0.023503 0.005882 0.011528 0.002791 S H 23 -0.001527 -0.000754 -0.000811 0.001303 0.008109 0.002268 S H 24 0.000690 0.000049 0.000021 -0.000825 -0.003862 -0.002598 S H 25 0.000404 0.001370 0.000045 -0.000515 -0.001659 -0.000652 S C 4 PX C 4 PY C 4 PZ C 4 S C 5 PX C 5 ------------------------------------------------------------------------------ S H 26 0.001468 0.009451 -0.000997 -0.005165 -0.000600 -0.000470 S H 27 -0.000561 0.000694 0.000737 0.000279 -0.001291 -0.001588 PY C 5 PZ C 5 S C 6 PX C 6 PY C 6 PZ C 6 ------------------------------------------------------------------------------ PY C 5 1.050489 PZ C 5 0.039961 1.074707 S C 6 0.015287 -0.297824 1.061154 PX C 6 -0.031202 0.409564 0.045702 1.088142 PY C 6 0.075202 0.032454 0.024087 -0.041043 1.138166 PZ C 6 0.031662 -0.284093 0.012033 0.027538 -0.048066 1.016656 S C 7 0.003842 0.012210 0.248842 -0.142433 -0.217034 -0.415356 PX C 7 0.011830 0.053730 0.113421 0.081780 -0.078282 -0.218817 PY C 7 0.005849 0.023698 0.184496 -0.079070 -0.063305 -0.308356 PZ C 7 0.000350 -0.013215 0.365521 -0.214821 -0.313245 -0.466753 S C 8 -0.004375 0.003874 -0.018008 0.010403 -0.012477 0.022177 PX C 8 -0.000048 -0.011797 -0.009972 0.005825 0.004102 0.024346 PY C 8 -0.000787 0.006194 -0.008440 -0.014181 -0.002956 -0.011789 PZ C 8 -0.003482 0.006705 -0.024907 0.014961 0.008640 0.035322 S C 9 0.002421 -0.007102 -0.018102 -0.007870 0.025727 0.010681 PX C 9 0.002248 -0.069576 -0.016254 -0.038882 -0.016167 0.017806 PY C 9 0.002107 -0.032719 -0.008488 -0.003988 0.008873 0.023815 PZ C 9 0.000739 0.038371 -0.012497 0.017010 0.009295 0.000973 S C 10 -0.000020 0.003561 0.026858 -0.009474 -0.026685 -0.038715 PX C 10 -0.000575 -0.014641 0.007957 -0.017701 -0.014008 -0.006992 PY C 10 -0.000365 -0.001602 0.017874 -0.008966 -0.016175 -0.022663 PZ C 10 0.000135 0.008214 0.030933 -0.004556 -0.025626 -0.045610 S O 11 -0.000057 -0.000557 0.001528 -0.000602 -0.000753 -0.001520 PX O 11 -0.000185 0.022242 -0.001390 0.014760 0.008551 0.000132 PY O 11 0.000031 0.000319 -0.007627 0.005621 0.009230 0.012730 PZ O 11 0.000244 -0.010478 -0.013096 -0.000578 0.008587 0.020671 S H 12 0.002145 0.009774 0.003630 -0.004277 -0.001189 0.004818 S H 13 -0.002786 -0.002111 -0.006818 0.009988 0.001635 -0.010220 S H 14 -0.004889 0.004186 0.005179 -0.004974 -0.002177 0.010477 S H 15 -0.007483 0.004215 -0.001181 0.001821 0.000623 -0.001658 S H 16 0.002473 -0.001702 0.007856 -0.009974 -0.002392 0.010612 S H 17 0.006284 -0.002667 -0.006382 0.007325 0.002092 -0.008622 S H 18 0.013034 0.001478 -0.001936 0.002139 -0.000814 0.001137 S H 19 0.214668 -0.371785 0.006883 0.006273 -0.009540 -0.001617 S H 20 0.535512 0.628324 -0.005242 0.000136 0.000578 0.007387 S H 21 0.000382 -0.009775 0.507397 0.164949 0.811580 -0.141869 S H 22 -0.003284 -0.012408 0.502847 0.679042 -0.383631 0.316099 S H 23 0.001331 -0.011574 0.012705 -0.016415 -0.016924 -0.014164 S H 24 0.000392 0.007454 0.027665 -0.004053 -0.010845 -0.043578 S H 25 0.001080 -0.003217 -0.018305 0.005462 0.020018 0.027136 S H 26 -0.000632 -0.001488 -0.019802 0.007943 0.013985 0.028653 S H 27 0.000123 0.001341 -0.005506 0.000730 0.005593 0.006272 S C 7 PX C 7 PY C 7 PZ C 7 S C 8 PX C 8 ------------------------------------------------------------------------------ S C 7 1.087193 PX C 7 0.006240 0.871924 PY C 7 0.010665 -0.024203 0.954068 PZ C 7 0.003315 0.041497 0.026857 0.931241 S C 8 0.253452 -0.220632 0.241172 -0.275914 1.052258 PX C 8 0.250870 -0.059553 0.247274 -0.286330 -0.019861 1.147168 PY C 8 -0.281022 0.252754 -0.162049 0.282880 0.021046 0.040984 PZ C 8 0.317599 -0.293313 0.276404 -0.217785 -0.023101 -0.042814 S C 9 0.343646 0.113426 -0.475605 -0.100502 -0.008438 -0.005726 PX C 9 -0.121569 0.669426 0.361672 -0.256523 0.011801 -0.048919 PY C 9 0.490007 0.353045 -0.469922 -0.229082 -0.021261 -0.040864 PZ C 9 0.079184 -0.261447 -0.213960 0.260998 0.008538 0.034363 S C 10 -0.014752 -0.003650 0.013989 0.012857 -0.025393 -0.002337 PX C 10 -0.003567 0.091469 0.043476 -0.043573 0.001009 -0.019576 PY C 10 -0.000666 0.012330 -0.000008 -0.017570 -0.014269 -0.005151 PZ C 10 0.002663 -0.039794 -0.006560 0.012854 -0.002960 -0.011853 S O 11 0.009168 0.003219 -0.010947 -0.007071 -0.000784 -0.001549 PX O 11 0.006990 -0.156617 -0.063517 0.080739 0.000805 0.015544 PY O 11 0.039640 -0.004110 -0.048599 -0.005109 0.008101 -0.001101 PZ O 11 0.012096 0.076786 0.010936 -0.030925 0.001226 0.000055 S H 12 0.000867 -0.000413 0.000035 0.001309 0.000139 0.000027 S H 13 -0.001023 0.001762 0.000451 -0.002030 -0.000226 -0.000184 S H 14 0.000128 -0.002187 -0.000585 0.000580 0.000271 0.000325 S H 15 -0.000182 0.000426 0.000241 -0.000481 0.000012 -0.000055 S H 16 0.000540 -0.002259 -0.000860 0.001710 0.000214 0.000305 S H 17 -0.000416 0.001611 0.000645 -0.001150 -0.000284 -0.000207 S H 18 0.004067 -0.004092 -0.003323 0.006133 0.001307 0.000796 S H 19 -0.013762 -0.016770 -0.012404 -0.016911 0.003449 -0.000881 S H 20 0.036357 0.026576 0.026459 0.038326 0.000152 -0.004413 S H 21 0.000729 0.024484 0.018157 -0.019043 -0.015579 -0.012521 S H 22 -0.000266 0.027431 -0.002250 -0.002839 0.033919 0.021045 S H 23 0.006497 0.048290 0.021556 -0.037212 0.496327 0.492641 S H 24 0.005937 -0.043980 -0.013928 0.008320 0.497830 -0.666935 S H 25 0.004686 -0.018186 0.008019 0.008673 0.498263 -0.260688 S H 26 -0.001726 0.001665 -0.010182 0.019524 0.043066 0.038968 S H 27 -0.010259 -0.011249 0.004033 0.008310 0.008083 0.010819 PY C 8 PZ C 8 S C 9 PX C 9 PY C 9 PZ C 9 ------------------------------------------------------------------------------ PY C 8 1.145277 PZ C 8 0.055814 1.135460 S C 9 0.017045 0.001041 1.093870 PX C 9 -0.027999 0.041350 0.034131 1.151893 PY C 9 0.027393 -0.009602 -0.053301 0.005771 1.038898 PZ C 9 0.011833 -0.001787 0.020026 -0.003422 -0.054366 1.108087 S C 10 0.021704 -0.000264 0.285515 -0.128819 -0.229323 -0.399822 PX C 10 -0.000610 0.002104 0.123180 0.186852 -0.052733 -0.226731 PY C 10 0.007860 -0.004014 0.203791 -0.065051 -0.057599 -0.303517 PZ C 10 0.011483 -0.026793 0.383574 -0.228183 -0.306632 -0.403418 S O 11 0.000446 -0.002096 0.018184 -0.013755 0.000145 -0.036449 PX O 11 0.002290 -0.007862 -0.042987 -0.055894 0.007330 0.070071 PY O 11 -0.005264 -0.004527 -0.042594 -0.003547 0.032658 0.039690 PZ O 11 -0.005801 0.011581 -0.115679 0.064834 0.073862 0.114582 S H 12 0.000061 0.000019 0.000486 0.000571 0.000057 0.000240 S H 13 -0.000268 0.000026 -0.000962 -0.002585 -0.000496 0.000179 S H 14 0.000092 0.000253 0.000329 0.002211 0.000548 -0.000671 S H 15 0.000043 0.000062 -0.000243 -0.000541 -0.000211 0.000136 S H 16 0.000132 -0.000033 0.000772 0.002857 0.000751 -0.000527 S H 17 -0.000212 -0.000089 -0.000534 -0.002174 -0.000587 0.000542 S H 18 -0.000729 0.001499 0.002908 -0.010901 -0.002144 0.008865 S H 19 -0.002603 0.010512 0.001673 0.006076 0.004778 -0.002968 S H 20 0.000746 -0.000516 -0.001922 -0.019883 -0.008108 0.010147 S H 21 0.014569 -0.013090 0.034313 -0.057743 0.017346 0.034552 S H 22 -0.026280 0.041776 -0.015194 -0.026672 -0.027104 0.016093 S H 23 0.211246 -0.645930 -0.000052 -0.087930 -0.029942 0.046823 S H 24 -0.419748 -0.297565 -0.009260 0.067707 0.008490 -0.032941 S H 25 0.705013 0.387883 0.035264 0.011306 0.051400 -0.006342 S H 26 -0.046296 0.045866 0.556913 0.405862 -0.427966 0.539749 S H 27 -0.019792 -0.002458 -0.045914 0.033801 0.038384 0.089178 S C 10 PX C 10 PY C 10 PZ C 10 S O 11 PX O 11 ------------------------------------------------------------------------------ S C 10 1.128524 PX C 10 -0.036833 0.727822 PY C 10 0.100600 -0.039054 0.859602 PZ C 10 -0.046289 0.102214 -0.024949 0.929270 S O 11 0.143002 0.045820 -0.342640 -0.027402 1.879574 PX O 11 -0.053755 0.781466 0.221764 -0.202433 0.036348 1.451462 PY O 11 0.519970 0.226172 -0.704997 -0.096182 -0.283403 0.002705 PZ O 11 0.079500 -0.202292 -0.101009 0.348890 -0.024693 0.195141 S H 12 -0.000016 -0.000025 -0.000039 -0.000036 -0.000010 -0.000109 S H 13 0.000145 -0.000398 0.000063 0.000394 0.000023 0.000741 S H 14 -0.000151 0.000482 -0.000011 -0.000400 -0.000010 -0.000700 S H 15 0.000006 -0.000114 -0.000015 0.000041 0.000001 0.000140 S H 16 -0.000195 0.000507 -0.000040 -0.000495 -0.000015 -0.000883 S H 17 0.000157 -0.000359 0.000050 0.000372 0.000014 0.000661 S H 18 0.001440 0.000068 0.000853 0.001625 0.000106 0.000149 S H 19 -0.002102 -0.000202 -0.001098 -0.002427 -0.000026 -0.001300 S H 20 0.004449 -0.002871 0.001689 0.006378 0.000058 0.005629 S H 21 -0.006682 -0.013257 -0.004949 -0.002435 0.000352 0.016784 S H 22 0.004680 -0.005450 0.001980 0.007440 -0.000067 0.009326 S H 23 -0.002641 -0.015066 -0.001511 0.009460 0.000332 0.026292 S H 24 -0.002722 0.006005 0.006622 -0.000817 0.001511 -0.018750 S H 25 0.010085 0.002358 0.007724 -0.004746 0.000844 -0.005881 S H 26 0.011761 0.017146 -0.018109 0.001886 -0.006853 -0.010466 S H 27 0.595126 -0.298385 0.388056 -0.588448 0.034978 0.068675 PY O 11 PZ O 11 S H 12 S H 13 S H 14 S H 15 ------------------------------------------------------------------------------ PY O 11 1.270323 PZ O 11 -0.036699 1.847154 S H 12 -0.000032 0.000062 0.846833 S H 13 0.000099 -0.000412 0.037818 0.843360 S H 14 -0.000061 0.000379 0.033753 0.037859 0.847066 S H 15 0.000003 -0.000046 0.008314 -0.000439 -0.006324 0.843377 S H 16 -0.000085 0.000490 0.009558 0.008477 -0.000156 0.036040 S H 17 0.000059 -0.000379 0.008643 -0.000563 0.009200 0.034739 S H 18 -0.000124 -0.000416 -0.007290 0.002196 0.007811 0.020186 S H 19 0.000781 0.001802 -0.003298 0.010614 -0.005651 -0.001337 S H 20 -0.000957 -0.004718 -0.002941 0.014063 0.030021 0.001612 S H 21 0.006179 -0.003597 -0.001345 0.002945 -0.000679 0.001015 S H 22 -0.001607 -0.007263 0.000364 -0.001346 0.011572 -0.000568 S H 23 0.004640 -0.011576 0.000154 -0.000427 0.000283 -0.000128 S H 24 -0.000076 0.009390 -0.000027 0.000230 -0.000331 0.000059 S H 25 -0.002149 0.004829 -0.000064 0.000104 0.000065 0.000017 S H 26 -0.034686 -0.001456 0.000144 -0.000098 0.000212 0.000861 S H 27 -0.085380 0.135793 0.000069 -0.000157 0.000069 0.000001 S H 16 S H 17 S H 18 S H 19 S H 20 S H 21 ------------------------------------------------------------------------------ S H 16 0.841568 S H 17 0.038480 0.845519 S H 18 0.003004 0.004166 0.844442 S H 19 -0.006937 0.010129 -0.017913 0.856463 S H 20 -0.004704 0.001977 0.060326 0.030007 0.858555 S H 21 -0.002900 0.001760 0.002637 -0.002550 -0.017317 0.852798 S H 22 0.001803 -0.000389 0.002138 0.058837 -0.003456 0.031578 S H 23 0.000494 -0.000304 0.000008 0.000060 -0.001340 -0.000544 S H 24 -0.000338 0.000247 0.001038 0.000054 0.005894 0.008393 S H 25 -0.000060 0.000042 0.000157 0.018695 -0.002297 0.018790 S H 26 0.000851 -0.000180 0.010416 0.002587 -0.002757 0.007896 S H 27 0.000128 -0.000095 0.000015 0.000310 -0.000490 0.002378 S H 22 S H 23 S H 24 S H 25 S H 26 S H 27 ------------------------------------------------------------------------------ S H 22 0.839489 S H 23 -0.005063 0.832502 S H 24 -0.001921 0.041951 0.835142 S H 25 0.008903 0.041340 0.038345 0.838916 S H 26 0.016900 0.004756 0.005716 -0.006784 0.814594 S H 27 -0.000329 0.013475 0.024636 -0.000770 0.062102 0.900361 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.04962 1.14665 1.13859 1.12312 2 C 1.07052 0.95486 0.95059 0.96305 3 C 1.05111 1.17790 1.05498 1.17282 4 C 1.08331 1.08971 1.02640 1.04104 5 C 1.05175 1.07261 1.05049 1.07471 6 C 1.06115 1.08814 1.13817 1.01666 7 C 1.08719 0.87192 0.95407 0.93124 8 C 1.05226 1.14717 1.14528 1.13546 9 C 1.09387 1.15189 1.03890 1.10809 10 C 1.12852 0.72782 0.85960 0.92927 11 O 1.87957 1.45146 1.27032 1.84715 12 H 0.84683 13 H 0.84336 14 H 0.84707 15 H 0.84338 16 H 0.84157 17 H 0.84552 18 H 0.84444 19 H 0.85646 20 H 0.85856 21 H 0.85280 22 H 0.83949 23 H 0.83250 24 H 0.83514 25 H 0.83892 26 H 0.81459 27 H 0.90036 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 0.996201 P-SIGMA C 1 0.000000 2.889011 P-PI C 1 0.000000 0.000000 0.043129 S-SIGMA C 2 0.064074 0.242077 0.000007 0.995017 P-SIGMA C 2 0.181892 0.492766 0.000043 0.000000 1.963010 P-PI C 2 0.000049 0.000033 0.031934 0.000000 0.000000 1.031013 S-SIGMA C 3 0.000340 0.000556 0.000098 0.062834 0.181345 0.000016 P-SIGMA C 3 0.000459 0.001410 0.000213 0.241303 0.495389 0.000008 P-PI C 3 0.000073 0.000200 0.000173 0.000002 0.000110 0.032115 S-SIGMA C 4 0.000070 0.000194 0.000108 0.119482 0.250459 0.000172 P-SIGMA C 4 0.000422 0.001290 0.000128 0.262445 0.354522 0.000069 P-PI C 4 0.000009 0.000162 0.005486 0.000321 0.000381 0.937930 S-SIGMA C 5 0.000526 0.000401 0.000035 0.000070 0.000077 0.000222 P-SIGMA C 5 0.000474 0.000245 0.000052 0.000259 0.000149 0.000386 P-PI C 5 0.000020 0.000084 0.001262 0.000165 0.000013 0.001193 S-SIGMA C 6 0.000009 0.000008 0.000016 0.000029 0.000431 0.003454 P-SIGMA C 6 0.000004 0.000000 0.000041 0.000050 0.001096 0.007506 P-PI C 6 0.000021 0.000042 0.000071 0.000138 0.000212 0.003541 S-SIGMA C 7 0.000000 0.000000 0.000001 0.000000 0.000001 0.000017 P-SIGMA C 7 0.000000 0.000001 0.000004 0.000005 0.000011 0.000184 P-PI C 7 0.000000 0.000001 0.000006 0.000007 0.000011 0.000172 S-SIGMA C 8 0.000000 0.000000 0.000000 0.000001 0.000002 0.000004 P-SIGMA C 8 0.000000 0.000000 0.000001 0.000001 0.000001 0.000000 P-PI C 8 0.000000 0.000000 0.000000 0.000000 0.000001 0.000006 S-SIGMA C 9 0.000000 0.000000 0.000001 0.000001 0.000012 0.000043 P-SIGMA C 9 0.000001 0.000002 0.000000 0.000000 0.000004 0.000018 P-PI C 9 0.000003 0.000005 0.000003 0.000002 0.000106 0.000291 S-SIGMA C 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 P-SIGMA C 10 0.000000 0.000000 0.000000 0.000000 0.000003 0.000009 P-PI C 10 0.000000 0.000001 0.000000 0.000000 0.000002 0.000005 S-SIGMA O 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 P-SIGMA O 11 0.000000 0.000000 0.000000 0.000000 0.000002 0.000008 P-PI O 11 0.000000 0.000001 0.000000 0.000000 0.000008 0.000022 S-SIGMA H 12 0.250140 0.715304 0.001162 0.000024 0.000217 0.000281 S-SIGMA H 13 0.246433 0.709777 0.000544 0.000078 0.001082 0.001216 S-SIGMA H 14 0.247720 0.715145 0.000888 0.000037 0.000408 0.000474 S-SIGMA H 15 0.001395 0.003070 0.000207 0.000012 0.000165 0.000048 S-SIGMA H 16 0.000051 0.000118 0.000041 0.000061 0.000810 0.001068 S-SIGMA H 17 0.000109 0.000108 0.000124 0.000061 0.000606 0.000890 S-SIGMA H 18 0.001856 0.005625 0.000383 0.000068 0.000003 0.000300 S-SIGMA H 19 0.000022 0.000013 0.000016 0.001006 0.000321 0.005931 S-SIGMA H 20 0.000025 0.000354 0.000063 0.000374 0.000304 0.000937 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 0.000001 0.000045 0.000390 S-SIGMA H 22 0.000001 0.000016 0.000005 0.000018 0.000000 0.000053 S-SIGMA H 23 0.000000 0.000000 0.000000 0.000001 0.000000 0.000010 S-SIGMA H 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 S-SIGMA H 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 26 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 S-SIGMA H 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 3 C 3 C 3 C 4 C 4 C 4 ------------------------------------------------------------------------------ S-SIGMA C 3 0.995779 P-SIGMA C 3 0.000000 2.887152 P-PI C 3 0.000000 0.000000 0.043680 S-SIGMA C 4 0.000435 0.000899 0.000156 0.988578 P-SIGMA C 4 0.000124 0.000272 0.000062 0.000000 1.956525 P-PI C 4 0.000112 0.000134 0.005375 0.000000 0.000000 1.021596 S-SIGMA C 5 0.000561 0.001632 0.000046 0.061970 0.186548 0.000469 P-SIGMA C 5 0.001807 0.005099 0.000183 0.232823 0.500834 0.000927 P-PI C 5 0.000065 0.000191 0.000005 0.000167 0.000061 0.029993 S-SIGMA C 6 0.000001 0.000000 0.000030 0.000029 0.000000 0.000011 P-SIGMA C 6 0.000005 0.000002 0.000056 0.000068 0.000027 0.000689 P-PI C 6 0.000001 0.000001 0.000055 0.000073 0.000038 0.000219 S-SIGMA C 7 0.000000 0.000000 0.000000 0.000029 0.000013 0.000002 P-SIGMA C 7 0.000000 0.000000 0.000004 0.000095 0.000059 0.000001 P-PI C 7 0.000000 0.000000 0.000003 0.000012 0.000025 0.000047 S-SIGMA C 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 P-SIGMA C 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 P-PI C 8 0.000000 0.000000 0.000000 0.000001 0.000001 0.000002 S-SIGMA C 9 0.000000 0.000000 0.000000 0.000023 0.000007 0.000049 P-SIGMA C 9 0.000000 0.000000 0.000004 0.000026 0.000020 0.000106 P-PI C 9 0.000001 0.000000 0.000004 0.000026 0.000008 0.000029 S-SIGMA C 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 P-SIGMA C 10 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 P-PI C 10 0.000000 0.000000 0.000000 0.000004 0.000002 0.000020 S-SIGMA O 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 P-SIGMA O 11 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 P-PI O 11 0.000000 0.000000 0.000001 0.000001 0.000000 0.000007 S-SIGMA H 12 0.000286 0.000113 0.000876 0.001218 0.001252 0.002560 S-SIGMA H 13 0.000066 0.000039 0.000400 0.000009 0.001180 0.011063 S-SIGMA H 14 0.000929 0.001832 0.000623 0.000176 0.000709 0.003505 S-SIGMA H 15 0.249429 0.716055 0.001102 0.000338 0.000050 0.000463 S-SIGMA H 16 0.247588 0.709862 0.000636 0.000441 0.000164 0.010686 S-SIGMA H 17 0.248739 0.711689 0.000716 0.000651 0.000001 0.009227 S-SIGMA H 18 0.000408 0.000420 0.000583 0.316923 0.644000 0.000036 S-SIGMA H 19 0.000011 0.000035 0.000059 0.000001 0.000215 0.000195 S-SIGMA H 20 0.000005 0.000052 0.000005 0.000148 0.000004 0.000040 S-SIGMA H 21 0.000013 0.000034 0.000012 0.001196 0.001844 0.000708 S-SIGMA H 22 0.000004 0.000007 0.000007 0.000147 0.000037 0.000597 S-SIGMA H 23 0.000000 0.000000 0.000000 0.000002 0.000003 0.000000 S-SIGMA H 24 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 S-SIGMA H 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 S-SIGMA H 26 0.000000 0.000001 0.000000 0.000002 0.000090 0.000027 S-SIGMA H 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 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 0.993949 P-SIGMA C 5 0.000000 2.910085 P-PI C 5 0.000000 0.000000 0.054877 S-SIGMA C 6 0.043091 0.187209 0.000206 0.993447 P-SIGMA C 6 0.183234 0.547501 0.000055 0.000000 2.898074 P-PI C 6 0.000129 0.000121 0.012423 0.000000 0.000000 0.062470 S-SIGMA C 7 0.000014 0.000096 0.000135 0.061922 0.239837 0.000074 P-SIGMA C 7 0.000165 0.000713 0.000137 0.180479 0.492777 0.000068 P-PI C 7 0.000207 0.003480 0.000011 0.000030 0.000059 0.035265 S-SIGMA C 8 0.000026 0.000019 0.000126 0.000324 0.000642 0.000113 P-SIGMA C 8 0.000052 0.000040 0.000023 0.000674 0.002062 0.000202 P-PI C 8 0.000163 0.000186 0.000052 0.000117 0.000192 0.000082 S-SIGMA C 9 0.000007 0.000031 0.000046 0.000328 0.000703 0.000135 P-SIGMA C 9 0.000533 0.001155 0.000589 0.000226 0.000487 0.000094 P-PI C 9 0.002799 0.006245 0.003993 0.000267 0.000060 0.002488 S-SIGMA C 10 0.000001 0.000009 0.000004 0.000721 0.002224 0.000077 P-SIGMA C 10 0.000008 0.000049 0.000027 0.001249 0.003338 0.000163 P-PI C 10 0.000080 0.000204 0.000164 0.000091 0.000325 0.000346 S-SIGMA O 11 0.000000 0.000000 0.000000 0.000002 0.000002 0.000001 P-SIGMA O 11 0.000035 0.000071 0.000095 0.000195 0.000581 0.000120 P-PI O 11 0.000200 0.000336 0.000487 0.000037 0.000080 0.000290 S-SIGMA H 12 0.000058 0.000074 0.000036 0.000013 0.000019 0.000024 S-SIGMA H 13 0.000000 0.000005 0.000038 0.000046 0.000143 0.000064 S-SIGMA H 14 0.000005 0.000103 0.000052 0.000027 0.000093 0.000047 S-SIGMA H 15 0.000023 0.000071 0.000003 0.000001 0.000004 0.000003 S-SIGMA H 16 0.000020 0.000004 0.000013 0.000062 0.000072 0.000146 S-SIGMA H 17 0.000003 0.000039 0.000017 0.000041 0.000091 0.000041 S-SIGMA H 18 0.000020 0.000215 0.000013 0.000004 0.000000 0.000006 S-SIGMA H 19 0.255037 0.708551 0.001321 0.000047 0.000055 0.000078 S-SIGMA H 20 0.255267 0.709986 0.001398 0.000027 0.000041 0.000014 S-SIGMA H 21 0.000000 0.000090 0.000042 0.257452 0.704584 0.001413 S-SIGMA H 22 0.000133 0.000045 0.000127 0.252856 0.707004 0.001185 S-SIGMA H 23 0.000066 0.000140 0.000000 0.000161 0.000197 0.000560 S-SIGMA H 24 0.000015 0.000044 0.000019 0.000765 0.001419 0.000614 S-SIGMA H 25 0.000003 0.000012 0.000000 0.000335 0.000171 0.000996 S-SIGMA H 26 0.000000 0.000001 0.000002 0.000392 0.000410 0.000670 S-SIGMA H 27 0.000002 0.000002 0.000003 0.000030 0.000067 0.000004 S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA P-PI C 7 C 7 C 7 C 8 C 8 C 8 ------------------------------------------------------------------------------ S-SIGMA C 7 0.992234 P-SIGMA C 7 0.000000 1.962117 P-PI C 7 0.000000 0.000000 1.008421 S-SIGMA C 8 0.064238 0.182943 0.000028 0.995898 P-SIGMA C 8 0.242758 0.489577 0.000039 0.000000 2.873725 P-PI C 8 0.000020 0.000030 0.037058 0.000000 0.000000 0.050535 S-SIGMA C 9 0.118092 0.249049 0.000117 0.000071 0.000281 0.000043 P-SIGMA C 9 0.260976 0.357628 0.000035 0.000662 0.002026 0.000221 P-PI C 9 0.000180 0.000152 0.867127 0.000003 0.000125 0.006351 S-SIGMA C 10 0.000218 0.000353 0.000022 0.000645 0.000453 0.000024 P-SIGMA C 10 0.000001 0.000050 0.000142 0.000207 0.000068 0.000109 P-PI C 10 0.000019 0.000191 0.014024 0.000006 0.000101 0.001204 S-SIGMA O 11 0.000084 0.000169 0.000011 0.000001 0.000000 0.000007 P-SIGMA O 11 0.001659 0.001868 0.001090 0.000062 0.000030 0.000030 P-PI O 11 0.000107 0.000572 0.040929 0.000006 0.000020 0.000445 S-SIGMA H 12 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 13 0.000001 0.000005 0.000003 0.000000 0.000000 0.000000 S-SIGMA H 14 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 S-SIGMA H 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 16 0.000000 0.000003 0.000006 0.000000 0.000000 0.000000 S-SIGMA H 17 0.000000 0.000002 0.000002 0.000000 0.000000 0.000000 S-SIGMA H 18 0.000017 0.000064 0.000001 0.000002 0.000002 0.000001 S-SIGMA H 19 0.000189 0.000028 0.000693 0.000012 0.000105 0.000013 S-SIGMA H 20 0.001322 0.001659 0.001216 0.000000 0.000000 0.000020 S-SIGMA H 21 0.000001 0.000154 0.001138 0.000243 0.000148 0.000393 S-SIGMA H 22 0.000000 0.000207 0.000558 0.001150 0.002500 0.000379 S-SIGMA H 23 0.000042 0.001573 0.002609 0.246340 0.703954 0.000592 S-SIGMA H 24 0.000035 0.000686 0.001511 0.247835 0.708604 0.000931 S-SIGMA H 25 0.000022 0.000200 0.000270 0.248266 0.714128 0.001326 S-SIGMA H 26 0.000003 0.000201 0.000287 0.001855 0.005373 0.000392 S-SIGMA H 27 0.000105 0.000050 0.000162 0.000065 0.000374 0.000140 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 0.986781 P-SIGMA C 9 0.000000 1.942224 P-PI C 9 0.000000 0.000000 1.011100 S-SIGMA C 10 0.081519 0.228915 0.000126 0.969862 P-SIGMA C 10 0.203277 0.412586 0.000709 0.000000 1.879108 P-PI C 10 0.000555 0.000612 0.083703 0.000000 0.000000 0.983287 S-SIGMA O 11 0.000331 0.000470 0.001048 0.020450 0.120249 0.000004 P-SIGMA O 11 0.010833 0.013849 0.002461 0.278111 0.550453 0.000588 P-PI O 11 0.006211 0.007364 0.009856 0.001467 0.000330 0.879751 S-SIGMA H 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 13 0.000001 0.000000 0.000007 0.000000 0.000000 0.000000 S-SIGMA H 14 0.000000 0.000000 0.000006 0.000000 0.000000 0.000000 S-SIGMA H 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S-SIGMA H 16 0.000001 0.000000 0.000009 0.000000 0.000000 0.000000 S-SIGMA H 17 0.000000 0.000001 0.000004 0.000000 0.000000 0.000000 S-SIGMA H 18 0.000008 0.000185 0.000017 0.000002 0.000003 0.000001 S-SIGMA H 19 0.000003 0.000005 0.000064 0.000004 0.000005 0.000002 S-SIGMA H 20 0.000004 0.000049 0.000515 0.000020 0.000041 0.000011 S-SIGMA H 21 0.001177 0.000550 0.004279 0.000045 0.000056 0.000150 S-SIGMA H 22 0.000231 0.000186 0.001519 0.000022 0.000025 0.000064 S-SIGMA H 23 0.000000 0.001315 0.009506 0.000007 0.000005 0.000314 S-SIGMA H 24 0.000086 0.000882 0.004859 0.000007 0.000004 0.000076 S-SIGMA H 25 0.001244 0.001769 0.001041 0.000102 0.000030 0.000058 S-SIGMA H 26 0.310152 0.639082 0.000126 0.000138 0.000063 0.000562 S-SIGMA H 27 0.002108 0.009590 0.000979 0.354175 0.585848 0.000044 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 0.144102 P-SIGMA O 11 0.000000 0.884003 P-PI O 11 0.000000 0.000000 0.960318 S-SIGMA H 12 0.000000 0.000000 0.000000 0.976540 S-SIGMA H 13 0.000000 0.000000 0.000001 0.001430 0.975464 S-SIGMA H 14 0.000000 0.000000 0.000001 0.001139 0.001433 0.976611 S-SIGMA H 15 0.000000 0.000000 0.000000 0.000069 0.000000 0.000040 S-SIGMA H 16 0.000000 0.000000 0.000001 0.000091 0.000072 0.000000 S-SIGMA H 17 0.000000 0.000000 0.000000 0.000075 0.000000 0.000085 S-SIGMA H 18 0.000000 0.000000 0.000000 0.000053 0.000005 0.000061 S-SIGMA H 19 0.000000 0.000004 0.000001 0.000011 0.000113 0.000032 S-SIGMA H 20 0.000000 0.000021 0.000034 0.000009 0.000198 0.000901 S-SIGMA H 21 0.000000 0.000029 0.000303 0.000002 0.000009 0.000000 S-SIGMA H 22 0.000000 0.000013 0.000129 0.000000 0.000002 0.000134 S-SIGMA H 23 0.000000 0.000015 0.000832 0.000000 0.000000 0.000000 S-SIGMA H 24 0.000002 0.000076 0.000364 0.000000 0.000000 0.000000 S-SIGMA H 25 0.000001 0.000000 0.000062 0.000000 0.000000 0.000000 S-SIGMA H 26 0.000047 0.000497 0.000818 0.000000 0.000000 0.000000 S-SIGMA H 27 0.001223 0.021204 0.009242 0.000000 0.000000 0.000000 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 0.975469 S-SIGMA H 16 0.001299 0.974899 S-SIGMA H 17 0.001207 0.001481 0.976136 S-SIGMA H 18 0.000407 0.000009 0.000017 0.975802 S-SIGMA H 19 0.000002 0.000048 0.000103 0.000321 0.979397 S-SIGMA H 20 0.000003 0.000022 0.000004 0.003639 0.000900 0.979993 S-SIGMA H 21 0.000001 0.000008 0.000003 0.000007 0.000007 0.000300 S-SIGMA H 22 0.000000 0.000003 0.000000 0.000005 0.003462 0.000012 S-SIGMA H 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 S-SIGMA H 24 0.000000 0.000000 0.000000 0.000001 0.000000 0.000035 S-SIGMA H 25 0.000000 0.000000 0.000000 0.000000 0.000350 0.000005 S-SIGMA H 26 0.000001 0.000001 0.000000 0.000108 0.000007 0.000008 S-SIGMA H 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA S-SIGMA H 21 H 22 H 23 H 24 H 25 H 26 ------------------------------------------------------------------------------ S-SIGMA H 21 0.978331 S-SIGMA H 22 0.000997 0.974236 S-SIGMA H 23 0.000000 0.000026 0.971944 S-SIGMA H 24 0.000070 0.000004 0.001760 0.972822 S-SIGMA H 25 0.000353 0.000079 0.001709 0.001470 0.974052 S-SIGMA H 26 0.000062 0.000286 0.000023 0.000033 0.000046 0.965625 S-SIGMA H 27 0.000006 0.000000 0.000182 0.000607 0.000001 0.003857 S-SIGMA H 27 ------------------ S-SIGMA H 27 0.990072 BONDING CONTRIBUTION OF EACH M.O. 1.4109 1.8599 1.9476 1.9510 1.8827 2.0503 1.9691 1.7773 1.8071 1.8627 1.9360 1.8519 1.9189 1.8260 1.9042 1.9241 1.9173 1.4998 1.9019 1.7751 1.9173 1.9173 1.8611 1.9136 1.9613 1.9301 1.9612 1.9738 1.8665 0.7662 1.9425 -1.8832 -2.0166 -1.8758 -1.9851 -1.9944 -1.9873 -1.9932 -2.0208 -2.0398 -1.9851 -1.9741 -1.9607 -1.9713 -1.9881 -1.9783 -1.9688 -1.9723 -1.9697 -1.9714 -1.9688 -1.9601 -1.9376 -2.0006 -1.9209 -1.9383 -1.9581 -1.9379 -1.9181 -1.9086 (VALENCIES) BOND ORDERS 1 C (3.928) 2 C 1.013 12 H 0.967 14 H 0.964 13 H 0.957 2 C (3.989) 4 C 1.926 3 C 1.013 1 C 1.013 6 C 0.016 3 C (3.927) 2 C 1.013 15 H 0.967 17 H 0.961 16 H 0.958 4 C (3.967) 2 C 1.926 5 C 1.014 18 H 0.961 13 H 0.012 16 H 0.011 5 C (3.959) 4 C 1.014 6 C 0.974 20 H 0.967 19 H 0.965 9 C 0.015 6 C (3.954) 7 C 1.011 5 C 0.974 21 H 0.963 22 H 0.961 2 C 0.016 7 C (3.963) 9 C 1.853 8 C 1.017 6 C 1.011 11 O 0.046 10 C 0.015 8 C (3.920) 7 C 1.017 25 H 0.964 24 H 0.957 23 H 0.951 9 C (3.940) 7 C 1.853 10 C 1.012 26 H 0.949 11 O 0.052 5 C 0.015 27 H 0.013 23 H 0.011 10 C (3.832) 11 O 1.851 9 C 1.012 27 H 0.940 7 C 0.015 11 O (1.988) 10 C 1.851 9 C 0.052 7 C 0.046 27 H 0.032 12 H (0.977) 1 C 0.967 13 H (0.975) 1 C 0.957 4 C 0.012 14 H (0.977) 1 C 0.964 15 H (0.975) 3 C 0.967 16 H (0.975) 3 C 0.958 4 C 0.011 17 H (0.976) 3 C 0.961 18 H (0.976) 4 C 0.961 19 H (0.979) 5 C 0.965 20 H (0.980) 5 C 0.967 21 H (0.978) 6 C 0.963 22 H (0.974) 6 C 0.961 23 H (0.972) 8 C 0.951 9 C 0.011 24 H (0.973) 8 C 0.957 25 H (0.974) 8 C 0.964 26 H (0.966) 9 C 0.949 27 H (0.990) 10 C 0.940 11 O 0.032 9 C 0.013 For more detail of energy partitioning, add keyword 'LARGE' Total contribution from hydrogen bonds: 0.000 disp.: -3.635 Tot: -3.635 kcal/mol *** SUMMARY OF ENERGY PARTITION *** --------------------------------------- ONE-CENTER TERMS ELECTRON-NUCLEAR (ONE-ELECTRON) -2461.9764 EV ELECTRON-ELECTRON (TWO-ELECTRON) 1068.6853 EV TOTAL OF ONE-CENTER TERMS -1393.2911 EV --------------------------------------- TWO-CENTER TERMS RESONANCE ENERGY -336.7624 EV EXCHANGE ENERGY -148.6547 EV EXCHANGE + RESONANCE ENERGY: -485.4171 EV ELECTRON-ELECTRON REPULSION 7634.7486 EV ELECTRON-NUCLEAR ATTRACTION -15379.6772 EV NUCLEAR-NUCLEAR REPULSION 7884.2360 EV TOTAL ELECTROSTATIC INTERACTION 139.3074 EV GRAND TOTAL OF TWO-CENTER TERMS -346.1097 EV --------------------------------------- ETOT (EONE + ETWO) -1739.4009 EV DATA FOR GRAPH WRITTEN TO DISK ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.78 SECONDS == MOPAC DONE ==