******************************************************************************* ** 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 ** ** ** ******************************************************************************* RM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Sat Feb 25 11:17:52 2012 * * RM1 - The RM1 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 RM1 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 H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) Cl: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) 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: 0.078 TIME LEFT: 2.00D GRAD.: 49.129 HEAT: 26.79865 CYCLE: 2 TIME: 0.140 TIME LEFT: 2.00D GRAD.: 70.731 HEAT: 26.43243 CYCLE: 3 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 45.638 HEAT: 25.50450 CYCLE: 4 TIME: 0.109 TIME LEFT: 2.00D GRAD.: 31.733 HEAT: 24.98428 CYCLE: 5 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 50.247 HEAT: 24.90972 CYCLE: 6 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 33.176 HEAT: 24.32392 CYCLE: 7 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 43.636 HEAT: 24.25163 CYCLE: 8 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 20.054 HEAT: 23.97730 CYCLE: 9 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 19.953 HEAT: 23.90401 CYCLE: 10 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 9.772 HEAT: 23.71004 CYCLE: 11 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 17.485 HEAT: 23.67752 CYCLE: 12 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 8.122 HEAT: 23.52968 CYCLE: 13 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 16.471 HEAT: 23.49190 CYCLE: 14 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 20.611 HEAT: 23.49019 CYCLE: 15 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 21.760 HEAT: 23.48326 CYCLE: 16 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 19.967 HEAT: 23.42780 CYCLE: 17 TIME: 0.078 TIME LEFT: 2.00D GRAD.: 12.393 HEAT: 23.34527 CYCLE: 18 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 12.030 HEAT: 23.32395 CYCLE: 19 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 11.242 HEAT: 23.29712 CYCLE: 20 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 8.322 HEAT: 23.25852 CYCLE: 21 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 6.919 HEAT: 23.23129 CYCLE: 22 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 5.835 HEAT: 23.19838 CYCLE: 23 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 5.001 HEAT: 23.16980 CYCLE: 24 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 4.172 HEAT: 23.14357 CYCLE: 25 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 4.435 HEAT: 23.12807 CYCLE: 26 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 4.450 HEAT: 23.11323 CYCLE: 27 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 4.239 HEAT: 23.09289 CYCLE: 28 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 2.866 HEAT: 23.08029 CYCLE: 29 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 3.247 HEAT: 23.07367 CYCLE: 30 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 3.460 HEAT: 23.06416 CYCLE: 31 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 3.808 HEAT: 23.04246 CYCLE: 32 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 3.899 HEAT: 23.01641 CYCLE: 33 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 6.922 HEAT: 22.97753 CYCLE: 34 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 6.932 HEAT: 22.93605 CYCLE: 35 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 6.456 HEAT: 22.88786 CYCLE: 36 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 5.289 HEAT: 22.86953 CYCLE: 37 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 4.257 HEAT: 22.85627 CYCLE: 38 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 2.612 HEAT: 22.84756 CYCLE: 39 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 1.595 HEAT: 22.84208 CYCLE: 40 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 1.307 HEAT: 22.83748 CYCLE: 41 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.937 HEAT: 22.83604 CYCLE: 42 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.715 HEAT: 22.83499 CYCLE: 43 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.557 HEAT: 22.83423 CYCLE: 44 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.660 HEAT: 22.83367 CYCLE: 45 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.514 HEAT: 22.83315 CYCLE: 46 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.348 HEAT: 22.83276 CYCLE: 47 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.328 HEAT: 22.83248 CYCLE: 48 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.397 HEAT: 22.83230 CYCLE: 49 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 0.259 HEAT: 22.83212 CYCLE: 50 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.208 HEAT: 22.83202 CYCLE: 51 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.256 HEAT: 22.83184 CYCLE: 52 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.318 HEAT: 22.83167 CYCLE: 53 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 0.304 HEAT: 22.83146 CYCLE: 54 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 0.305 HEAT: 22.83120 CYCLE: 55 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.340 HEAT: 22.83087 CYCLE: 56 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.371 HEAT: 22.83036 CYCLE: 57 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.414 HEAT: 22.82969 CYCLE: 58 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.406 HEAT: 22.82924 CYCLE: 59 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.449 HEAT: 22.82866 CYCLE: 60 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.325 HEAT: 22.82857 CYCLE: 61 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.248 HEAT: 22.82827 CYCLE: 62 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.180 HEAT: 22.82804 CYCLE: 63 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.162 HEAT: 22.82788 CYCLE: 64 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.114 HEAT: 22.82781 CYCLE: 65 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.177 HEAT: 22.82768 CYCLE: 66 TIME: 0.047 TIME LEFT: 2.00D GRAD.: 0.086 HEAT: 22.82773 RMS GRADIENT = 0.08607 IS LESS THAN CUTOFF = 0.10000 ------------------------------------------------------------------------------- AUX RM1 AUTOSYM CHARGE=0 EF GNORM=0.100 GRAPH SHIFT=80 12 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED RM1 CALCULATION MOPAC2009 (Version: 9.03CS) Sat Feb 25 11:17:56 2012 FINAL HEAT OF FORMATION = 22.82773 KCAL = 95.51121 KJ TOTAL ENERGY = -1945.65404 EV ELECTRONIC ENERGY = -11247.30873 EV POINT GROUP: Cs CORE-CORE REPULSION = 9301.65469 EV COSMO AREA = 195.09 SQUARE ANGSTROMS COSMO VOLUME = 214.27 CUBIC ANGSTROMS IONIZATION POTENTIAL = 9.116011 EV HOMO LUMO ENERGIES (EV) = -9.116 1.068 NO. OF FILLED LEVELS = 32 MOLECULAR WEIGHT = 180.677 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 13 H 21 7.26313 H 24 H 15 5.45362 Cl 12 H 19 3.99611 SCF CALCULATIONS = 74 COMPUTATION TIME = 3.463 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -2.4014712 * -0.440394 * 0.761299 * 2 C -2.3910294 * -0.733624 * -0.534386 * 3 C -1.2383976 * -0.494174 * -1.440410 * 4 C 0.0591707 * -0.253249 * -0.720031 * 5 C 0.0474888 * 0.080380 * 0.759700 * 6 C -1.2616727 * 0.169017 * 1.493615 * 7 C 1.1133284 * 0.393607 * -1.584694 * 8 C 2.3511318 * 0.720725 * -0.825785 * 9 C 2.3411737 * 1.012793 * 0.472275 * 10 C 1.0912391 * 1.038296 * 1.279681 * 11 C 0.5360764 * -1.271082 * 0.290759 * 12 Cl -0.5196026 * -2.673306 * 0.598418 * 13 H -3.2910643 * -0.636443 * 1.370209 * 14 H -3.2715750 * -1.176518 * -1.012930 * 15 H -1.1083395 * -1.359295 * -2.128207 * 16 H -1.4864594 * 0.367439 * -2.099958 * 17 H -1.5161063 * 1.229961 * 1.714121 * 18 H -1.1452776 * -0.315486 * 2.488659 * 19 H 0.7201944 * 1.331047 * -2.037205 * 20 H 1.3419207 * -0.271641 * -2.445079 * 21 H 3.2806422 * 0.731574 * -1.403648 * 22 H 3.2622147 * 1.273031 * 1.003387 * 23 H 0.6951449 * 2.078089 * 1.281609 * 24 H 1.3045196 * 0.805596 * 2.345279 * 25 H 1.5831250 * -1.588372 * 0.370664 * Empirical Formula: C11 H13 Cl = 25 atoms MOLECULAR POINT GROUP : Cs EIGENVALUES -40.18431 -38.98193 -34.11151 -31.88455 -30.88747 -28.06990 -26.04762 -24.05610 -21.45057 -21.02467 -17.78445 -17.26918 -16.57203 -16.22522 -16.09617 -15.20615 -14.84682 -14.26207 -13.53590 -13.47882 -13.20858 -13.13936 -12.97692 -12.51623 -12.45902 -12.01010 -11.08344 -11.06993 -10.70809 -10.28760 -9.70379 -9.11601 1.06802 1.18447 1.60769 2.48341 3.56327 3.66605 3.69325 4.07493 4.08744 4.20876 4.39294 4.41527 4.42746 4.52525 4.73046 4.74812 4.77103 4.82421 4.84316 4.93545 4.99808 5.01273 5.18417 5.25499 5.42435 5.61784 5.95434 6.09937 6.48924 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.128944 4.1289 1.18556 2.94339 2 C -0.128810 4.1288 1.18555 2.94326 3 C -0.061650 4.0617 1.14937 2.91228 4 C -0.067496 4.0675 1.18021 2.88728 5 C -0.067538 4.0675 1.18020 2.88734 6 C -0.061601 4.0616 1.14936 2.91225 7 C -0.073731 4.0737 1.15252 2.92122 8 C -0.142820 4.1428 1.19026 2.95256 9 C -0.142828 4.1428 1.19025 2.95257 10 C -0.073772 4.0738 1.15252 2.92125 11 C -0.016092 4.0161 1.19021 2.82589 12 Cl -0.189390 7.1894 1.99345 5.19594 13 H 0.100194 0.8998 0.89981 14 H 0.100193 0.8998 0.89981 15 H 0.078701 0.9213 0.92130 16 H 0.071758 0.9282 0.92824 17 H 0.071761 0.9282 0.92824 18 H 0.078669 0.9213 0.92133 19 H 0.080346 0.9197 0.91965 20 H 0.074010 0.9260 0.92599 21 H 0.104199 0.8958 0.89580 22 H 0.104223 0.8958 0.89578 23 H 0.080351 0.9196 0.91965 24 H 0.074025 0.9260 0.92597 25 H 0.136240 0.8638 0.86376 DIPOLE X Y Z TOTAL POINT-CHG. 0.857 2.227 -0.496 2.437 HYBRID -0.043 -0.236 0.053 0.246 SUM 0.813 1.991 -0.443 2.196 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -2.4015 -0.4404 0.7613 2 C -2.3910 -0.7336 -0.5344 3 C -1.2384 -0.4942 -1.4404 4 C 0.0592 -0.2532 -0.7200 5 C 0.0475 0.0804 0.7597 6 C -1.2617 0.1690 1.4936 7 C 1.1133 0.3936 -1.5847 8 C 2.3511 0.7207 -0.8258 9 C 2.3412 1.0128 0.4723 10 C 1.0912 1.0383 1.2797 11 C 0.5361 -1.2711 0.2908 12 Cl -0.5196 -2.6733 0.5984 13 H -3.2911 -0.6364 1.3702 14 H -3.2716 -1.1765 -1.0129 15 H -1.1083 -1.3593 -2.1282 16 H -1.4865 0.3674 -2.1000 17 H -1.5161 1.2300 1.7141 18 H -1.1453 -0.3155 2.4887 19 H 0.7202 1.3310 -2.0372 20 H 1.3419 -0.2716 -2.4451 21 H 3.2806 0.7316 -1.4036 22 H 3.2622 1.2730 1.0034 23 H 0.6951 2.0781 1.2816 24 H 1.3045 0.8056 2.3453 25 H 1.5831 -1.5884 0.3707 ATOMIC ORBITAL ELECTRON POPULATIONS 1.18556 0.98118 1.00482 0.95739 1.18555 0.98051 1.00903 0.95371 1.14937 0.91324 1.02513 0.97390 1.18021 0.97341 1.00539 0.90849 1.18020 0.97281 0.95166 0.96286 1.14936 0.91267 1.01333 0.98624 1.15252 0.93636 1.01059 0.97427 1.19026 0.98330 1.01091 0.95835 1.19025 0.98267 1.01111 0.95880 1.15252 0.93615 0.99261 0.99249 1.19021 0.93301 0.81478 1.07810 1.99345 1.73765 1.49737 1.96092 0.89981 0.89981 0.92130 0.92824 0.92824 0.92133 0.91965 0.92599 0.89580 0.89578 0.91965 0.92597 0.86376 DATA FOR GRAPH WRITTEN TO DISK TOTAL CPU TIME: 3.48 SECONDS == MOPAC DONE ==