******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * AMPAC Version 4.0 * Presented by: * * Semichem, Inc. * 12715 West 66th Terrace * Shawnee, KS 66216 * (913) 268-3271 * (913) 268-3445 (fax) * * STEP1 - 2-D GRID CALCULATION TO BE PERFORMED * PRECISE - OPTIMIZATION CRITERIA TO BE INCREASED BY 10 TIMES, * - S.C.F. CRITERIA BY 100 TIMES, * - AND USE ACCURATE FINITE DIFFERENCE FORMULA IN HESSIAN * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * T= - A TIME OF200000.0 SECONDS REQUESTED * * CHARGE ON SYSTEM = 0 * * AM1 - THE AM1 HAMILTONIAN TO BE USED ******************************************************************************* AM1 CHARGE=0 PRECISE T=200000 NOINTER STEP1=1.0 STEP2=1.0 symmetrisch hexaheliceen 1,16 dibroom, switch naar spiegelbeeld van dbrhexsym1 TS ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.44402 * 1 3 C 1.42016 * 116.70638 * 1 2 4 C 1.44415 * 124.45421 * 160.55038 * 1 2 3 5 C 1.45031 * 129.03122 * -33.00048 2 1 4 6 C 1.41447 * 116.74531 * -19.86550 * 2 1 3 7 C 1.41569 * 125.55119 * -58.36854 * 5 2 1 8 C 1.42183 * 117.49397 * 132.40296 * 5 2 1 9 Br 1.87271 * 119.92079 * -24.03611 * 7 5 2 10 C 1.38851 * 120.11518 * 168.99703 * 7 5 2 11 C 1.43573 * 118.32359 * 22.95918 * 8 5 2 12 C 1.41106 * 119.67980 * -166.45759 * 8 5 2 13 C 1.38162 * 119.86757 * -9.53025 * 12 8 5 14 H 1.10114 * 120.53779 * -176.68088 * 10 7 5 15 C 1.36065 * 119.24756 * 4.95499 * 11 8 5 16 H 1.09930 * 118.54704 * 179.45617 * 11 8 5 17 H 1.09945 * 120.79851 * 177.88804 * 13 12 8 18 H 1.09991 * 119.18417 * 172.79802 * 12 8 5 19 H 1.10014 * 121.56873 * 169.09990 * 15 11 8 20 C 1.42267 * 119.70162 * 30.68475 * 6 2 1 21 C 1.36483 * 119.12206 * -15.85773 * 20 6 2 22 H 1.09933 * 118.94960 * 165.05149 * 20 6 2 23 H 1.09948 * 121.80691 * 177.62582 * 21 20 6 24 C 1.42887 * 121.06519 * 162.33556 * 3 1 2 25 C 1.36541 * 119.02093 * -18.42767 * 24 3 1 26 H 1.09959 * 118.88609 * 168.65927 * 24 3 1 27 C 1.41377 * 116.82186 * -136.21677 * 4 1 2 28 H 1.09923 * 121.92950 * -168.73969 * 25 24 3 29 C 1.43526 * 119.17268 * 143.38422 * 27 4 1 30 C 1.44856 * 129.04971 * 33.00000 4 1 2 31 C 1.41655 * 124.49931 * 59.74777 * 30 4 1 32 C 1.42020 * 117.88555 * -132.92511 * 30 4 1 33 Br 1.87691 * 119.60963 * 22.65713 * 31 30 4 34 C 1.38799 * 119.95303 * -170.84109 * 31 30 4 35 C 1.43629 * 118.11629 * -21.71185 * 32 30 4 36 C 1.41118 * 119.45624 * 168.18095 * 32 30 4 37 C 1.38193 * 119.83481 * 9.73890 * 36 32 30 38 H 1.10108 * 120.60604 * 176.91816 * 34 31 30 39 H 1.09922 * 118.55626 * 179.57898 * 35 32 30 40 H 1.09954 * 120.71229 * -178.09540 * 37 36 32 41 H 1.09985 * 119.21370 * -172.73966 * 36 32 30 42 H 1.10013 * 117.85124 * -172.59841 * 29 27 4 CARTESIAN COORDINATES NO. ATOM X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.4440 0.0000 0.0000 3 6 -0.6382 1.2687 0.0000 4 6 -0.8170 -1.1229 -0.3965 5 6 2.3573 -1.0952 0.2640 6 6 2.0806 1.1880 -0.4292 7 6 2.4065 -1.8569 1.4563 8 6 3.4314 -1.2885 -0.6475 9 35 1.7655 -1.1276 3.0577 10 6 3.1624 -3.0204 1.5091 11 6 3.8601 -0.1719 -1.4416 12 6 4.1721 -2.4889 -0.6101 13 6 3.9847 -3.3809 0.4282 14 1 3.1625 -3.6469 2.4146 15 6 3.3008 1.0499 -1.2276 16 1 4.6961 -0.3148 -2.1410 17 1 4.5282 -4.3363 0.4546 18 1 4.9209 -2.6817 -1.3924 19 1 3.7166 1.9613 -1.6822 20 6 1.4488 2.4441 -0.2126 21 6 0.1205 2.4744 0.1000 22 1 2.0425 3.3634 -0.3169 23 1 -0.4031 3.4172 0.3140 24 6 -2.0114 1.4032 -0.3714 25 6 -2.6072 0.3999 -1.0806 26 1 -2.5220 2.3583 -0.1813 27 6 -1.9290 -0.8423 -1.2232 28 1 -3.5949 0.5246 -1.5465 29 6 -2.2905 -1.7769 -2.2507 30 6 -0.5554 -2.5397 -0.2471 31 6 -0.3487 -3.1910 0.9938 32 6 -0.7706 -3.3774 -1.3736 33 35 -1.0098 -2.4150 2.5698 34 6 0.0816 -4.5103 1.0208 35 6 -1.6518 -2.9092 -2.4067 36 6 -0.2953 -4.7059 -1.3514 37 6 0.1906 -5.2427 -0.1743 38 1 0.2942 -5.0111 1.9781 39 1 -1.8181 -3.5487 -3.2851 40 1 0.5932 -6.2655 -0.1477 41 1 -0.3561 -5.3131 -2.2664 42 1 -3.0782 -1.4820 -2.9598 SINGLET STATE CALCULATION RHF CALCULATION, No. OF DOUBLY OCCUPIED LEVELS = 66 ** REFERENCES TO PARAMETERS ** H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Br (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). FIRST VARIABLE SECOND VARIABLE FUNCTION USE 2-POINT FORMULA IN INTEGRAL DERIVATIVES WITH STEP 0.00002000 STANDARD DEVIATION ON ENERGY (KCAL) 0.000001505 STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.0000822 0.0002632 0.0002994 : -38.00048 28.00000 187.590545 : -38.00048 29.00000 187.638800 : -38.00048 30.00000 187.686856 : -38.00048 31.00000 187.734317 : -38.00048 32.00000 187.780770 : -38.00048 33.00000 187.825761 : -38.00048 34.00000 187.868985 : -38.00048 35.00000 187.910028 : -38.00048 36.00000 187.948671 : -38.00048 37.00000 187.984657 : -38.00048 38.00000 188.018061 : -37.00048 38.00000 187.984644 : -37.00048 37.00000 187.963317 : -37.00048 36.00000 187.939675 : -37.00048 35.00000 187.910981 : -37.00048 34.00000 187.880965 : -37.00048 33.00000 187.848381 : -37.00048 32.00000 187.813475 : -37.00048 31.00000 187.776558 : -37.00048 30.00000 187.738113 : -37.00048 29.00000 187.698521 : -37.00048 28.00000 187.658219 : -36.00048 28.00000 187.727444 : -36.00048 29.00000 187.758888 : -36.00048 30.00000 187.789440 : -36.00048 31.00000 187.818281 : -36.00048 32.00000 187.845022 : -36.00048 33.00000 187.869319 : -36.00048 34.00000 187.890906 : -36.00048 35.00000 187.909609 : -36.00048 36.00000 187.925393 : -36.00048 37.00000 187.938322 : -36.00048 38.00000 187.948631 : -35.00048 38.00000 187.909999 : -35.00048 37.00000 187.911013 : -35.00048 36.00000 187.909600 : -35.00048 35.00000 187.906697 : -35.00048 34.00000 187.898372 : -35.00048 33.00000 187.888122 : -35.00048 32.00000 187.874945 : -35.00048 31.00000 187.858824 : -35.00048 30.00000 187.840134 : -35.00048 29.00000 187.819192 : -35.00048 28.00000 187.796419 : -34.00048 28.00000 187.865649 : -34.00048 29.00000 187.878770 : -34.00048 30.00000 187.889493 : -34.00048 31.00000 187.897486 : -34.00048 32.00000 187.902474 : -34.00048 33.00000 187.904298 : -34.00048 34.00000 187.902892 : -34.00048 35.00000 187.898352 : -34.00048 36.00000 187.890929 : -34.00048 37.00000 187.880980 : -34.00048 38.00000 187.869084 : -33.00048 38.00000 187.825777 : -33.00048 37.00000 187.849458 : -33.00048 36.00000 187.869637 : -33.00048 35.00000 187.888142 : -33.00048 34.00000 187.906025 : -33.00048 33.00000 187.917646 : -33.00048 32.00000 187.928742 : -33.00048 31.00000 187.933847 : -33.00048 30.00000 187.936873 : -33.00048 29.00000 187.937022 : -33.00048 28.00000 187.934000 : -32.00048 28.00000 188.000794 : -32.00048 29.00000 187.992909 : -32.00048 30.00000 187.981745 : -32.00048 31.00000 187.967050 : -32.00048 32.00000 187.948870 : -32.00048 33.00000 187.927264 : -32.00048 34.00000 187.902498 : -32.00048 35.00000 187.874931 : -32.00048 36.00000 187.845157 : -32.00048 37.00000 187.813571 : -32.00048 38.00000 187.780802 : -31.00048 38.00000 187.734367 : -31.00048 37.00000 187.776575 : -31.00048 36.00000 187.819658 : -31.00048 35.00000 187.858823 : -31.00048 34.00000 187.897892 : -31.00048 33.00000 187.933759 : -31.00048 32.00000 187.968911 : -31.00048 31.00000 187.997096 : -31.00048 30.00000 188.023449 : -31.00048 29.00000 188.046214 : -31.00048 28.00000 188.065367 : -30.00048 28.00000 188.127154 : -30.00048 29.00000 188.096344 : -30.00048 30.00000 188.061764 : -30.00048 31.00000 188.023479 : -30.00048 32.00000 187.981735 : -30.00048 33.00000 187.937011 : -30.00048 34.00000 187.889636 : -30.00048 35.00000 187.840276 : -30.00048 36.00000 187.789596 : -30.00048 37.00000 187.738284 : -30.00048 38.00000 187.687023 : -29.00048 38.00000 187.638852 : -29.00048 37.00000 187.698562 : -29.00048 36.00000 187.758932 : -29.00048 35.00000 187.819219 : -29.00048 34.00000 187.879891 : -29.00048 33.00000 187.936948 : -29.00048 32.00000 187.992988 : -29.00048 31.00000 188.046298 : -29.00048 30.00000 188.096526 : -29.00048 29.00000 188.146091 : -29.00048 28.00000 188.185498 : -28.00048 28.00000 188.240101 : -28.00048 29.00000 188.185488 : -28.00048 30.00000 188.127123 : -28.00048 31.00000 188.065492 : -28.00048 32.00000 188.000941 : -28.00048 33.00000 187.934140 : -28.00048 34.00000 187.865692 : -28.00048 35.00000 187.796566 : -28.00048 36.00000 187.727220 : -28.00048 37.00000 187.658371 : -28.00048 38.00000 187.590751 HORIZONTAL: VARYING SECOND PARAMETER, VERTICAL: VARYING FIRST PARAMETER WHOLE OF GRID, SUITABLE FOR PLOTTING 187.59 187.66 187.73 187.80 187.87 187.93 188.00 188.07 188.13 188.19 188.24 187.64 187.70 187.76 187.82 187.88 187.94 187.99 188.05 188.10 188.15 188.19 187.69 187.74 187.79 187.84 187.89 187.94 187.98 188.02 188.06 188.10 188.13 187.73 187.78 187.82 187.86 187.90 187.93 187.97 188.00 188.02 188.05 188.07 187.78 187.81 187.85 187.87 187.90 187.93 187.95 187.97 187.98 187.99 188.00 187.83 187.85 187.87 187.89 187.90 187.92 187.93 187.93 187.94 187.94 187.93 187.87 187.88 187.89 187.90 187.90 187.91 187.90 187.90 187.89 187.88 187.87 187.91 187.91 187.91 187.91 187.90 187.89 187.87 187.86 187.84 187.82 187.80 187.95 187.94 187.93 187.91 187.89 187.87 187.85 187.82 187.79 187.76 187.73 187.98 187.96 187.94 187.91 187.88 187.85 187.81 187.78 187.74 187.70 187.66 188.02 187.98 187.95 187.91 187.87 187.83 187.78 187.73 187.69 187.64 187.59 FULL COMPUTATION TIME :154752.266 SECONDS