******************************************************************************* ** Site#: 1000 E-mail support: MrMOPAC@OpenMOPAC.net ** ******************************************************************************* ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 9.03CS web: HTTP://OpenMOPAC.net ** ******************************************************************************* ** ** ** MOPAC2009 ** ** ** ******************************************************************************* PM6 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Sat Feb 25 11:04:08 2012 * * PM6 - The PM6 Hamiltonian to be used * * * * CHARGE ON SYSTEM = 0 * * * * EF - USE EF ROUTINE FOR MINIMUM SEARCH * AUTOSYM - SYMMETRY TO BE IMPOSED AUTOMATICALLY * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .100 * SHIFT - A DAMPING FACTOR OF 80.00 DEFINED * AUX - OUTPUT AUXILIARY INFORMATION * GRAPH - GENERATE FILE FOR GRAPHICS ******************************************************************************* AUX PM6 AUTOSYM CHARGE=0 EF GNORM=0.100 GRAPH SHIFT=80 12 ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -2.4854000 * -0.367000 * 0.749400 * 2 C -2.4751000 * -0.661500 * -0.556700 * 3 C -1.2641000 * -0.516800 * -1.433200 * 4 C 0.0549000 * -0.274300 * -0.711500 * 5 C 0.0433000 * 0.057700 * 0.761100 * 6 C -1.2873000 * 0.143900 * 1.497200 * 7 C 1.1442000 * 0.320900 * -1.594900 * 8 C 2.3589000 * 0.796200 * -0.847600 * 9 C 2.3486000 * 1.090800 * 0.459300 * 10 C 1.1211000 * 0.978100 * 1.319900 * 11 C 0.5619000 * -1.284700 * 0.294100 * 12 Cl -0.4374000 * -2.700000 * 0.605300 * 13 H -3.4253000 * -0.475800 * 1.317800 * 14 H -3.4067000 * -1.006800 * -1.037500 * 15 H -1.1528000 * -1.417900 * -2.080300 * 16 H -1.4770000 * 0.348700 * -2.104100 * 17 H -1.5073000 * 1.212800 * 1.728600 * 18 H -1.1887000 * -0.392000 * 2.469800 * 19 H 0.7457000 * 1.194500 * -2.161300 * 20 H 1.4477000 * -0.460600 * -2.330800 * 21 H 3.2862000 * 0.943400 * -1.427300 * 22 H 3.2676000 * 1.475700 * 0.933600 * 23 H 0.7172000 * 2.008800 * 1.450600 * 24 H 1.4110000 * 0.589000 * 2.324400 * 25 H 1.5989000 * -1.603100 * 0.374100 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -2.4854 -0.3670 0.7494 2 C -2.4751 -0.6615 -0.5567 3 C -1.2641 -0.5168 -1.4332 4 C 0.0549 -0.2743 -0.7115 5 C 0.0433 0.0577 0.7611 6 C -1.2873 0.1439 1.4972 7 C 1.1442 0.3209 -1.5949 8 C 2.3589 0.7962 -0.8476 9 C 2.3486 1.0908 0.4593 10 C 1.1211 0.9781 1.3199 11 C 0.5619 -1.2847 0.2941 12 Cl -0.4374 -2.7000 0.6053 13 H -3.4253 -0.4758 1.3178 14 H -3.4067 -1.0068 -1.0375 15 H -1.1528 -1.4179 -2.0803 16 H -1.4770 0.3487 -2.1041 17 H -1.5073 1.2128 1.7286 18 H -1.1887 -0.3920 2.4698 19 H 0.7457 1.1945 -2.1613 20 H 1.4477 -0.4606 -2.3308 21 H 3.2862 0.9434 -1.4273 22 H 3.2676 1.4757 0.9336 23 H 0.7172 2.0088 1.4506 24 H 1.4110 0.5890 2.3244 25 H 1.5989 -1.6031 0.3741 General Reference for PM6: "Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007) URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf Empirical Formula: C11 H13 Cl = 25 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 32 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.109 TIME LEFT: 2.00D GRAD.: 56.942 HEAT: 22.75397 CYCLE: 2 TIME: 0.156 TIME LEFT: 2.00D GRAD.: 56.999 HEAT: 22.20350 CYCLE: 3 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 51.607 HEAT: 21.60471 CYCLE: 4 TIME: 0.140 TIME LEFT: 2.00D GRAD.: 29.999 HEAT: 21.10862 CYCLE: 5 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 28.250 HEAT: 20.95815 CYCLE: 6 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 16.015 HEAT: 20.54161 CYCLE: 7 TIME: 0.172 TIME LEFT: 2.00D GRAD.: 24.336 HEAT: 20.45354 CYCLE: 8 TIME: 0.156 TIME LEFT: 2.00D GRAD.: 28.651 HEAT: 20.39464 CYCLE: 9 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 10.973 HEAT: 20.24183 CYCLE: 10 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 17.213 HEAT: 20.21693 CYCLE: 11 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 11.665 HEAT: 20.11734 CYCLE: 12 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 11.958 HEAT: 20.07285 CYCLE: 13 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 10.807 HEAT: 20.05106 CYCLE: 14 TIME: 0.156 TIME LEFT: 2.00D GRAD.: 10.403 HEAT: 20.02804 CYCLE: 15 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 7.157 HEAT: 20.00544 CYCLE: 16 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 9.319 HEAT: 20.00151 CYCLE: 17 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 9.231 HEAT: 19.98933 CYCLE: 18 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 7.292 HEAT: 19.96947 CYCLE: 19 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 7.559 HEAT: 19.96034 CYCLE: 20 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 5.061 HEAT: 19.93961 CYCLE: 21 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 3.037 HEAT: 19.92579 CYCLE: 22 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.801 HEAT: 19.91567 CYCLE: 23 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 3.284 HEAT: 19.90735 CYCLE: 24 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.993 HEAT: 19.90049 CYCLE: 25 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 1.823 HEAT: 19.89512 CYCLE: 26 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.121 HEAT: 19.88711 CYCLE: 27 TIME: 0.109 TIME LEFT: 2.00D GRAD.: 1.767 HEAT: 19.88409 CYCLE: 28 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 1.150 HEAT: 19.88145 CYCLE: 29 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 1.550 HEAT: 19.87863 CYCLE: 30 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.996 HEAT: 19.87636 CYCLE: 31 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 1.413 HEAT: 19.87300 CYCLE: 32 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.186 HEAT: 19.86529 CYCLE: 33 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 3.028 HEAT: 19.85538 CYCLE: 34 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 4.083 HEAT: 19.84221 CYCLE: 35 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 2.877 HEAT: 19.83342 CYCLE: 36 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 1.944 HEAT: 19.82573 CYCLE: 37 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.552 HEAT: 19.81758 CYCLE: 38 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.162 HEAT: 19.81186 CYCLE: 39 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.686 HEAT: 19.80383 CYCLE: 40 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 2.276 HEAT: 19.79788 CYCLE: 41 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.586 HEAT: 19.78959 CYCLE: 42 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.671 HEAT: 19.77869 CYCLE: 43 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 1.958 HEAT: 19.77047 CYCLE: 44 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 3.049 HEAT: 19.76478 CYCLE: 45 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 2.093 HEAT: 19.75761 CYCLE: 46 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 1.462 HEAT: 19.75216 CYCLE: 47 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 1.360 HEAT: 19.74889 CYCLE: 48 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.101 HEAT: 19.74702 CYCLE: 49 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.956 HEAT: 19.74542 CYCLE: 50 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.648 HEAT: 19.74444 CYCLE: 51 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.540 HEAT: 19.74386 CYCLE: 52 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.768 HEAT: 19.74380 CYCLE: 53 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.308 HEAT: 19.74342 CYCLE: 54 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.183 HEAT: 19.74331 CYCLE: 55 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.212 HEAT: 19.74329 CYCLE: 56 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.179 HEAT: 19.74325 CYCLE: 57 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.329 HEAT: 19.74320 CYCLE: 58 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.234 HEAT: 19.74306 CYCLE: 59 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.261 HEAT: 19.74282 CYCLE: 60 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.288 HEAT: 19.74267 CYCLE: 61 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.337 HEAT: 19.74239 CYCLE: 62 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.386 HEAT: 19.74210 CYCLE: 63 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.349 HEAT: 19.74185 CYCLE: 64 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.491 HEAT: 19.74158 CYCLE: 65 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.352 HEAT: 19.74125 CYCLE: 66 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.228 HEAT: 19.74067 CYCLE: 67 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.202 HEAT: 19.74046 CYCLE: 68 TIME: 0.094 TIME LEFT: 2.00D GRAD.: 0.167 HEAT: 19.74032 CYCLE: 69 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.134 HEAT: 19.74021 CYCLE: 70 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.194 HEAT: 19.74037 CYCLE: 71 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.104 HEAT: 19.74018 CYCLE: 72 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 0.103 HEAT: 19.74017 CYCLE: 73 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.083 HEAT: 19.74012 RMS GRADIENT = 0.08349 IS LESS THAN CUTOFF = 0.10000 ------------------------------------------------------------------------------- AUX PM6 AUTOSYM CHARGE=0 EF GNORM=0.100 GRAPH SHIFT=80 12 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM6 CALCULATION MOPAC2009 (Version: 9.03CS) Sat Feb 25 11:04:25 2012 FINAL HEAT OF FORMATION = 19.74012 KCAL = 82.59268 KJ TOTAL ENERGY = -1777.62546 EV ELECTRONIC ENERGY = -11008.67137 EV POINT GROUP: Cs CORE-CORE REPULSION = 9231.04591 EV IONIZATION POTENTIAL = 9.418956 EV HOMO LUMO ENERGIES (EV) = -9.419 1.112 NO. OF FILLED LEVELS = 32 MOLECULAR WEIGHT = 180.677 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 14 H 22 7.24809 H 20 H 17 5.35315 H 19 Cl 12 4.46521 SCF CALCULATIONS = 80 COMPUTATION TIME = 6.100 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -2.4708213 * -0.212616 * 0.713021 * 2 C -2.4607186 * -0.505650 * -0.589036 * 3 C -1.2325304 * -0.600982 * -1.440700 * 4 C 0.0731632 * -0.332330 * -0.713401 * 5 C 0.0614440 * 0.005986 * 0.788095 * 6 C -1.2555859 * 0.070566 * 1.541179 * 7 C 1.1230713 * 0.322392 * -1.601688 * 8 C 2.3092563 * 0.861473 * -0.860612 * 9 C 2.2985699 * 1.155962 * 0.442591 * 10 C 1.0989246 * 0.983708 * 1.324459 * 11 C 0.5714352 * -1.354675 * 0.309773 * 12 Cl -0.4213352 * -2.758937 * 0.617643 * 13 H -3.4070555 * -0.165516 * 1.271090 * 14 H -3.3884566 * -0.705430 * -1.127119 * 15 H -1.1854230 * -1.619566 * -1.891288 * 16 H -1.3442388 * 0.100929 * -2.295549 * 17 H -1.3774968 * 1.070973 * 2.010652 * 18 H -1.2181734 * -0.656219 * 2.385656 * 19 H 0.6561871 * 1.163214 * -2.162940 * 20 H 1.4539586 * -0.410805 * -2.367444 * 21 H 3.1973466 * 1.014894 * -1.472880 * 22 H 3.1775128 * 1.560948 * 0.943226 * 23 H 0.6252468 * 1.982364 * 1.460577 * 24 H 1.4147862 * 0.653791 * 2.336758 * 25 H 1.6335695 * -1.604903 * 0.374500 * Empirical Formula: C11 H13 Cl = 25 atoms MOLECULAR POINT GROUP : Cs EIGENVALUES -31.10084 -28.28764 -27.23589 -26.97953 -25.61014 -24.98610 -23.62307 -22.54150 -20.60233 -19.75033 -17.53404 -17.18984 -16.14885 -16.12460 -15.82006 -15.13761 -14.94019 -14.61732 -13.67689 -13.59054 -13.25523 -13.10505 -12.77332 -12.47670 -12.37033 -11.83039 -11.05037 -10.76012 -10.33622 -9.86492 -9.69724 -9.41896 1.11244 1.33617 1.40554 2.40201 3.47836 3.62331 3.76892 4.07286 4.16172 4.20286 4.33229 4.53173 4.64721 4.79304 5.47944 5.52604 5.63338 5.68740 5.79169 5.80807 5.90975 6.02758 6.06431 6.10239 6.14662 6.28781 6.33971 6.35508 6.54347 89.30170 89.33537 89.40632 89.74311 89.74683 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop d-Pop 1 C -0.146697 4.1467 1.10627 3.04042 2 C -0.146699 4.1467 1.10627 3.04043 3 C -0.279160 4.2792 1.08215 3.19701 4 C 0.044208 3.9558 1.08077 2.87502 5 C 0.044291 3.9557 1.08075 2.87496 6 C -0.279219 4.2792 1.08217 3.19705 7 C -0.287822 4.2878 1.08455 3.20327 8 C -0.155631 4.1556 1.10905 3.04658 9 C -0.155599 4.1556 1.10904 3.04656 10 C -0.287835 4.2878 1.08455 3.20329 11 C -0.187943 4.1879 1.11816 3.06978 12 Cl -0.127761 7.1278 1.98880 5.13142 0.00754 13 H 0.136795 0.8632 0.86320 14 H 0.136786 0.8632 0.86321 15 H 0.160577 0.8394 0.83942 16 H 0.147568 0.8524 0.85243 17 H 0.147571 0.8524 0.85243 18 H 0.160581 0.8394 0.83942 19 H 0.157634 0.8424 0.84237 20 H 0.150206 0.8498 0.84979 21 H 0.139814 0.8602 0.86019 22 H 0.139834 0.8602 0.86017 23 H 0.157685 0.8423 0.84232 24 H 0.150186 0.8498 0.84981 25 H 0.180629 0.8194 0.81937 DIPOLE X Y Z TOTAL POINT-CHG. 0.557 2.148 -0.480 2.271 HYBRID -0.034 -0.194 0.043 0.202 SUM 0.523 1.954 -0.436 2.070 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -2.4708 -0.2126 0.7130 2 C -2.4607 -0.5056 -0.5890 3 C -1.2325 -0.6010 -1.4407 4 C 0.0732 -0.3323 -0.7134 5 C 0.0614 0.0060 0.7881 6 C -1.2556 0.0706 1.5412 7 C 1.1231 0.3224 -1.6017 8 C 2.3093 0.8615 -0.8606 9 C 2.2986 1.1560 0.4426 10 C 1.0989 0.9837 1.3245 11 C 0.5714 -1.3547 0.3098 12 Cl -0.4213 -2.7589 0.6176 13 H -3.4071 -0.1655 1.2711 14 H -3.3885 -0.7054 -1.1271 15 H -1.1854 -1.6196 -1.8913 16 H -1.3442 0.1009 -2.2955 17 H -1.3775 1.0710 2.0107 18 H -1.2182 -0.6562 2.3857 19 H 0.6562 1.1632 -2.1629 20 H 1.4540 -0.4108 -2.3674 21 H 3.1973 1.0149 -1.4729 22 H 3.1775 1.5609 0.9432 23 H 0.6252 1.9824 1.4606 24 H 1.4148 0.6538 2.3368 25 H 1.6336 -1.6049 0.3745 ATOMIC ORBITAL ELECTRON POPULATIONS 1.10627 1.02644 1.01699 0.99699 1.10627 1.02516 1.01858 0.99669 1.08215 0.98024 1.15169 1.06509 1.08077 0.95496 1.00413 0.91594 1.08075 0.95432 0.94195 0.97868 1.08217 0.98010 1.14729 1.06966 1.08455 1.02370 1.11467 1.06490 1.10905 1.02873 1.01424 1.00361 1.10904 1.02743 1.02406 0.99507 1.08455 1.02330 1.09782 1.08217 1.11816 1.03521 0.88341 1.15116 1.98880 1.73562 1.43882 1.95698 0.00173 0.00048 0.00114 0.00142 0.00277 0.86320 0.86321 0.83942 0.85243 0.85243 0.83942 0.84237 0.84979 0.86019 0.86017 0.84232 0.84981 0.81937 DATA FOR GRAPH WRITTEN TO DISK TOTAL CPU TIME: 6.12 SECONDS == MOPAC DONE ==