From owner-chemistry@ccl.net Thu Apr 23 16:15:01 2015 From: "zvitnik zvitnik^chem.bg.ac.rs" To: CCL Subject: CCL:G: Optimization in Z-matrix vs Cartesian coordinates Message-Id: <-51307-150423161239-15651-oL/7SbLb0LeeO3AiIAYYzg{=}server.ccl.net> X-Original-From: zvitnik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 23 Apr 2015 22:12:23 +0200 MIME-Version: 1.0 Sent to CCL by: zvitnik [zvitnik_._chem.bg.ac.rs] Hi Grigoriy, The message " Error on Z-matrix line number 74: angle Alpha is outside the valid range of 0 to 180." apear on the end of your out file. This means that the your Z-matrix is ill defined. The angle 45-73-74 is almoust linear (178.8989617 deg.) You have a few of these potentialy ill defined angles (~175 deg.). So you need to redraw your Z-matrix (and if nessesary, to use some tricks :) ). Greeting, Zeljko On 2015-04-23 18:47, Grigoriy Zhurko reg_zhurko^^^chemcraftprog.com wrote: > Sent to CCL by: Grigoriy Zhurko [reg_zhurko(!)chemcraftprog.com] >>> I initially supposed that a geometry optimization, if it is >>> performed in >>> properly composed Z-matrix, takes less optimization steps than if >>> it runs in >>> Cartesian coordinates. Is that wrong? > >> For a molecular compound, if the alternative is x,y,z coordinates, >> that should be correct. A Z-matrix in principle allows for a more >> natural description of the degrees of freedom in terms of bonds, >> valence angles and torsions. As you write, this is only true for "a >> properly composed Z-matrix" because a Z-matrix description is not >> unique and Z-matrix descriptions in which e.g. rotatable torsions do >> not correspond to chemical torsions would get you into trouble even >> though the Z-matrices would all be mathematically equivalent. > > Please look at the input file below: this is an optimization of a > Bilirubin molecule in a Z-matrix, which, I suppose, is composed > properly (it has a dummy atom in the center of each > cycle). Nevertheless, the optimization breaks here. Only 3 > optimization steps are made by Gaussian (see the coordinates below), > at the 3rd step the molecule is distorted too much. Why is it so? > > Grigoriy Zhurko. > > > Input file: > > #P PM3 OPT(Z-Matrix) > > BR > > 0,1 > 6 > 6 1 R12 > 1 2 R23 1 A123 > 1 2 R24 3 A324 1 -D1324 > 1 2 R25 4 A425 1 -D1425 > -1 1 R16 2 A216 3 D3216 > 6 6 R67 1 A167 2 -D2167 > 6 7 R78 6 A678 1 D1678 > 6 8 R89 7 A789 6 D6789 > 1 8 R8_10 7 A78_10 6 -D678_10 > 7 6 R6_11 7 A76_11 8 -D876_11 > 1 11 R11_12 6 A6_11_12 7 -D76_11_12 > 6 6 R6_13 11 A11_6_13 12 D12_11_6_13 > 8 13 R13_14 6 A6_13_14 7 -D76_13_14 > 6 6 R6_15 1 A16_15 2 -D216_15 > 6 15 R15_16 6 A6_15_16 7 -D76_15_16 > 1 16 R16_17 15 A15_16_17 6 D6_15_16_17 > 6 16 R16_18 15 A15_16_18 6 -D6_15_16_18 > 1 18 R18_19 16 A16_18_19 15 D15_16_18_19 > 1 18 R18_20 16 A16_18_20 15 -D15_16_18_20 > -1 9 R9_21 8 A89_21 7 -D789_21 > 7 21 R21_22 9 A9_21_22 8 D89_21_22 > 1 22 R22_23 21 A21_22_23 9 D9_21_22_23 > 6 21 R21_24 22 A22_21_24 23 -D23_22_21_24 > 6 24 R24_25 21 A21_24_25 9 D9_21_24_25 > 6 25 R25_26 24 A24_25_26 21 -D21_24_25_26 > 1 25 R25_27 24 A24_25_27 21 D21_24_25_27 > 1 25 R25_28 24 A24_25_28 21 D21_24_25_28 > 6 21 R21_29 24 A24_21_29 25 -D25_24_21_29 > 6 29 R29_30 21 A21_29_30 9 -D9_21_29_30 > 1 30 R30_31 29 A29_30_31 21 -D21_29_30_31 > 1 30 R30_32 29 A29_30_32 21 D21_29_30_32 > 6 30 R30_33 29 A29_30_33 21 -D21_29_30_33 > 1 33 R33_34 30 A30_33_34 29 -D29_30_33_34 > 1 33 R33_35 30 A30_33_35 29 -D29_30_33_35 > 6 33 R33_36 30 A30_33_36 29 D29_30_33_36 > 8 36 R36_37 33 A33_36_37 30 -D30_33_36_37 > 8 36 R36_38 33 A33_36_38 30 D30_33_36_38 > 1 37 R37_39 36 A36_37_39 33 D33_36_37_39 > 6 21 R21_40 29 A29_21_40 30 -D30_29_21_40 > 6 40 R40_41 21 A21_40_41 9 -D9_21_40_41 > 1 41 R41_42 40 A40_41_42 21 D21_40_41_42 > 1 41 R41_43 40 A40_41_43 21 D21_40_41_43 > 1 41 R41_44 40 A40_41_44 21 -D21_40_41_44 > -1 26 R26_45 25 A25_26_45 24 -D24_25_26_45 > 7 45 R45_46 26 A26_45_46 25 -D25_26_45_46 > 1 46 R46_47 45 A45_46_47 26 D26_45_46_47 > 6 45 R45_48 46 A46_45_48 47 -D47_46_45_48 > 6 48 R48_49 45 A45_48_49 46 D46_45_48_49 > 6 49 R49_50 48 A48_49_50 45 -D45_48_49_50 > 1 49 R49_51 48 A48_49_51 45 D45_48_49_51 > -1 50 R50_52 49 A49_50_52 48 D48_49_50_52 > 6 52 R52_53 50 A50_52_53 49 -D49_50_52_53 > 8 53 R53_54 52 A52_53_54 50 D50_52_53_54 > 7 52 R52_55 53 A53_52_55 54 -D54_53_52_55 > 1 55 R55_56 52 A52_55_56 53 D53_52_55_56 > 6 52 R52_57 50 A50_52_57 49 D49_50_52_57 > 6 57 R57_58 52 A52_57_58 53 -D53_52_57_58 > 1 58 R58_59 57 A57_58_59 52 -D52_57_58_59 > 1 58 R58_60 57 A57_58_60 52 D52_57_58_60 > 1 58 R58_61 57 A57_58_61 52 -D52_57_58_61 > 6 52 R52_62 57 A57_52_62 58 -D58_57_52_62 > 6 62 R62_63 52 A52_62_63 53 D53_52_62_63 > 1 63 R63_64 62 A62_63_64 52 -D52_62_63_64 > 6 63 R63_65 62 A62_63_65 52 D52_62_63_65 > 1 65 R65_66 63 A63_65_66 62 D62_63_65_66 > 1 65 R65_67 63 A63_65_67 62 -D62_63_65_67 > 6 45 R45_68 48 A48_45_68 49 -D49_48_45_68 > 6 68 R68_69 45 A45_68_69 46 -D46_45_68_69 > 1 69 R69_70 68 A68_69_70 45 -D45_68_69_70 > 1 69 R69_71 68 A68_69_71 45 D45_68_69_71 > 1 69 R69_72 68 A68_69_72 45 D45_68_69_72 > 6 45 R45_73 26 A26_45_73 25 D25_26_45_73 > 6 73 R73_74 45 A45_73_74 46 -D46_45_73_74 > 1 74 R74_75 73 A73_74_75 45 D45_73_74_75 > 1 74 R74_76 73 A73_74_76 45 -D45_73_74_76 > 6 74 R74_77 73 A73_74_77 45 D45_73_74_77 > 1 77 R77_78 74 A74_77_78 73 -D73_74_77_78 > 1 77 R77_79 74 A74_77_79 73 -D73_74_77_79 > 6 77 R77_80 74 A74_77_80 73 D73_74_77_80 > 8 80 R80_81 77 A77_80_81 74 D74_77_80_81 > 8 80 R80_82 77 A77_80_82 74 -D74_77_80_82 > 1 82 R82_83 80 A80_82_83 77 D77_80_82_83 > Variables: > R12 = 1.49074168 > R23 = 1.09583641 > A123 = 115.50652205 > R24 = 1.20721663 > A324 = 106.20805824 > D1324 = 123.74455635 > R25 = 1.11299847 > A425 = 103.30645163 > D1425 = 120.63224196 > R16 = 1.19165254 > A216 = 171.11821672 > D3216 = 21.60542074 > R67 = 1.20856353 > A167 = 142.31117361 > D2167 = 174.26430136 > R78 = 1.36912686 > A678 = 175.84440000 > D1678 = 92.80716005 > R89 = 1.36028218 > A789 = 131.44791879 > D6789 = 99.27838027 > R8_10 = 1.09150715 > A78_10 = 115.49585554 > D678_10 = 87.27272548 > R6_11 = 1.22750625 > A76_11 = 70.63036318 > D876_11 = 88.11528203 > R11_12 = 1.00118196 > A6_11_12 = 150.51138291 > D76_11_12 = 91.07648396 > R6_13 = 1.27758540 > A11_6_13 = 72.09012696 > D12_11_6_13 = 83.27797790 > R13_14 = 1.16332638 > A6_13_14 = 168.83939784 > D76_13_14 = 56.51613546 > R6_15 = 1.25507652 > A16_15 = 68.23310777 > D216_15 = 166.83843121 > R15_16 = 1.42287800 > A6_15_16 = 173.41354876 > D76_15_16 = 4.75510409 > R16_17 = 1.11168990 > A15_16_17 = 110.04327315 > D6_15_16_17 = 0.35668678 > R16_18 = 1.34263079 > A15_16_18 = 125.67816709 > D6_15_16_18 = 171.49615466 > R18_19 = 1.07468584 > A16_18_19 = 124.69209251 > D15_16_18_19 = 179.73197670 > R18_20 = 1.09344060 > A16_18_20 = 119.45711693 > D15_16_18_20 = 9.09481734 > R9_21 = 1.25102736 > A89_21 = 176.31731868 > D789_21 = 68.55334338 > R21_22 = 1.20391384 > A9_21_22 = 73.83390041 > D89_21_22 = 71.95545675 > R22_23 = 1.03588064 > A21_22_23 = 177.46851890 > D9_21_22_23 = 32.48798040 > R21_24 = 1.26529492 > A22_21_24 = 70.35873546 > D23_22_21_24 = 146.80453639 > R24_25 = 1.41304867 > A21_24_25 = 176.91628087 > D9_21_24_25 = 5.82491934 > R25_26 = 1.48810355 > A24_25_26 = 113.69245409 > D21_24_25_26 = 72.88190965 > R25_27 = 1.15287902 > A24_25_27 = 105.64732943 > D21_24_25_27 = 165.12196753 > R25_28 = 1.09768171 > A24_25_28 = 114.56129974 > D21_24_25_28 = 50.20017723 > R21_29 = 1.18075467 > A24_21_29 = 74.85766783 > D25_24_21_29 = 173.66157309 > R29_30 = 1.47560023 > A21_29_30 = 172.28686940 > D9_21_29_30 = 174.94193497 > R30_31 = 1.11950610 > A29_30_31 = 110.90537558 > D21_29_30_31 = 5.43751972 > R30_32 = 1.13441073 > A29_30_32 = 107.20755776 > D21_29_30_32 = 112.33542480 > R30_33 = 1.49843059 > A29_30_33 = 112.71200863 > D21_29_30_33 = 132.90965016 > R33_34 = 1.10358238 > A30_33_34 = 113.42463342 > D29_30_33_34 = 161.23850056 > R33_35 = 1.09004803 > A30_33_35 = 111.56114125 > D29_30_33_35 = 38.33711295 > R33_36 = 1.50421682 > A30_33_36 = 111.70931890 > D29_30_33_36 = 82.08315633 > R36_37 = 1.36795734 > A33_36_37 = 114.96704113 > D30_33_36_37 = 169.29241832 > R36_38 = 1.18832066 > A33_36_38 = 131.70438160 > D30_33_36_38 = 14.34291401 > R37_39 = 0.96046171 > A36_37_39 = 118.79356092 > D33_36_37_39 = 174.15864209 > R21_40 = 1.20678442 > A29_21_40 = 68.15446792 > D30_29_21_40 = 175.09881526 > R40_41 = 1.42808912 > A21_40_41 = 174.60499186 > D9_21_40_41 = 24.40561405 > R41_42 = 1.02573415 > A40_41_42 = 116.20966903 > D21_40_41_42 = 31.84488807 > R41_43 = 1.12648714 > A40_41_43 = 112.91421437 > D21_40_41_43 = 152.98972862 > R41_44 = 1.12001955 > A40_41_44 = 113.83723837 > D21_40_41_44 = 90.95875643 > R26_45 = 1.19216477 > A25_26_45 = 175.71886858 > D24_25_26_45 = 43.09171995 > R45_46 = 1.17483229 > A26_45_46 = 72.71339861 > D25_26_45_46 = 22.09691545 > R46_47 = 1.00155091 > A45_46_47 = 176.58325313 > D26_45_46_47 = 49.67311082 > R45_48 = 1.21370292 > A46_45_48 = 70.37828396 > D47_46_45_48 = 130.81418712 > R48_49 = 1.40510559 > A45_48_49 = 175.39727335 > D46_45_48_49 = 158.27426698 > R49_50 = 1.33786470 > A48_49_50 = 128.02765336 > D45_48_49_50 = 151.58545146 > R49_51 = 1.14538755 > A48_49_51 = 114.30345833 > D45_48_49_51 = 31.67560699 > R50_52 = 1.24404089 > A49_50_52 = 176.97072681 > D48_49_50_52 = 86.41607650 > R52_53 = 1.25250294 > A50_52_53 = 143.07032992 > D49_50_52_53 = 91.29792852 > R53_54 = 1.20614544 > A52_53_54 = 173.07716391 > D50_52_53_54 = 7.62203347 > R52_55 = 1.24941967 > A53_52_55 = 70.26716158 > D54_53_52_55 = 8.27078710 > R55_56 = 0.96960805 > A52_55_56 = 142.72660317 > D53_52_55_56 = 91.60578511 > R52_57 = 1.24436129 > A50_52_57 = 74.66807387 > D49_50_52_57 = 95.02631546 > R57_58 = 1.46884644 > A52_57_58 = 173.08825676 > D53_52_57_58 = 148.22402878 > R58_59 = 1.06476403 > A57_58_59 = 114.41972114 > D52_57_58_59 = 44.38333488 > R58_60 = 1.14260169 > A57_58_60 = 112.23114460 > D52_57_58_60 = 81.87484990 > R58_61 = 1.14853237 > A57_58_61 = 102.50739836 > D52_57_58_61 = 161.35332878 > R52_62 = 1.17751225 > A57_52_62 = 66.68208649 > D58_57_52_62 = 148.56491503 > R62_63 = 1.53680294 > A52_62_63 = 172.01760164 > D53_52_62_63 = 30.49956036 > R63_64 = 1.04197997 > A62_63_64 = 113.47318664 > D52_62_63_64 = 35.34627087 > R63_65 = 1.54502805 > A62_63_65 = 112.14946132 > D52_62_63_65 = 94.13546136 > R65_66 = 1.07787433 > A63_65_66 = 113.46019338 > D62_63_65_66 = 49.23707424 > R65_67 = 1.10703811 > A63_65_67 = 106.51257452 > D62_63_65_67 = 69.92524425 > R45_68 = 1.23236438 > A48_45_68 = 74.74301980 > D49_48_45_68 = 20.80165301 > R68_69 = 1.50181981 > A45_68_69 = 173.84849406 > D46_45_68_69 = 44.58708507 > R69_70 = 1.06829660 > A68_69_70 = 111.14943607 > D45_68_69_70 = 75.38788158 > R69_71 = 1.10109037 > A68_69_71 = 113.15013367 > D45_68_69_71 = 49.12698385 > R69_72 = 1.06376354 > A68_69_72 = 107.07286496 > D45_68_69_72 = 171.24198369 > R45_73 = 1.16652320 > A26_45_73 = 69.81529908 > D25_26_45_73 = 158.08403401 > R73_74 = 1.45191687 > A45_73_74 = 178.89896169 > D46_45_73_74 = 145.24549721 > R74_75 = 1.14588273 > A73_74_75 = 111.13040289 > D45_73_74_75 = 144.02010384 > R74_76 = 1.15034808 > A73_74_76 = 111.57225892 > D45_73_74_76 = 104.91333646 > R74_77 = 1.55991491 > A73_74_77 = 119.52453651 > D45_73_74_77 = 18.86042722 > R77_78 = 1.02720281 > A74_77_78 = 114.33129227 > D73_74_77_78 = 163.33984467 > R77_79 = 1.12773639 > A74_77_79 = 106.43236812 > D73_74_77_79 = 39.53909696 > R77_80 = 1.55225774 > A74_77_80 = 111.50651833 > D73_74_77_80 = 71.81704605 > R80_81 = 1.19837660 > A77_80_81 = 129.47852621 > D74_77_80_81 = 25.16348670 > R80_82 = 1.33566127 > A77_80_82 = 111.96013283 > D74_77_80_82 = 169.04414238 > R82_83 = 1.01677936 > A80_82_83 = 110.75817754 > D77_80_82_83 = 176.06583355 > > > Optimization steps: > > 6 5.577978000 -0.003761000 2.181549000 > 6 6.661192000 0.359579000 3.139120000 > 1 6.466892000 1.242419000 3.758554000 > 1 6.888299000 -0.545826000 3.904650000 > 1 7.638797000 0.516542000 2.630773000 > 6 4.047912000 -0.936883000 0.785767000 > 6 3.294951000 -1.873588000 0.129915000 > 6 2.316642000 -1.747447000 -0.806764000 > 1 3.577638000 -2.912613000 0.308529000 > 7 3.758556000 0.441119000 0.812773000 > 1 3.428641000 0.918303000 -0.003203000 > 6 4.780210000 1.140220000 1.613986000 > 8 4.934650000 2.291838000 1.556955000 > 6 5.125676000 -1.233396000 1.769928000 > 6 5.540836000 -2.563783000 2.056798000 > 1 4.902892000 -3.289031000 1.506437000 > 6 6.445924000 -2.919213000 2.982618000 > 1 6.744962000 -3.930604000 3.189050000 > 1 7.035316000 -2.146046000 3.483060000 > 7 1.801783000 -0.496277000 -1.394378000 > 1 2.214754000 0.434223000 -1.202875000 > 6 0.717293000 -0.747342000 -2.281604000 > 6 0.037740000 0.256743000 -3.007364000 > 6 -0.725802000 1.202231000 -2.148581000 > 1 -0.663480000 -0.303330000 -3.731062000 > 1 0.681375000 0.867043000 -3.654027000 > 6 0.559094000 -2.224738000 -2.198497000 > 6 -0.504162000 -2.835386000 -3.019467000 > 1 -1.067810000 -2.053573000 -3.588996000 > 1 0.002049000 -3.520292000 -3.768828000 > 6 -1.402759000 -3.734849000 -2.226508000 > 1 -1.978918000 -4.439875000 -2.850105000 > 1 -0.844493000 -4.305746000 -1.484470000 > 6 -2.464147000 -2.958006000 -1.496687000 > 8 -3.175776000 -3.677196000 -0.576004000 > 8 -2.842190000 -1.837148000 -1.610119000 > 1 -3.808406000 -3.217397000 -0.018464000 > 6 1.456306000 -2.779413000 -1.375443000 > 6 1.687042000 -4.154142000 -1.065089000 > 1 2.378595000 -4.343059000 -0.331471000 > 1 0.755464000 -4.689848000 -0.727221000 > 1 2.009627000 -4.768666000 -1.944147000 > 7 -1.814796000 0.805389000 -1.357557000 > 1 -2.142690000 -0.139297000 -1.301360000 > 6 -2.305509000 1.877240000 -0.646231000 > 6 -3.351160000 1.956419000 0.289005000 > 6 -4.081287000 0.956341000 0.795602000 > 1 -3.625591000 3.024063000 0.600030000 > 6 -4.877364000 -1.222839000 1.269890000 > 8 -4.922637000 -2.420652000 1.135796000 > 7 -3.773488000 -0.509640000 0.681768000 > 1 -3.489023000 -0.763666000 -0.209686000 > 6 -5.190784000 1.052451000 1.814041000 > 6 -5.700248000 2.356317000 2.258889000 > 1 -5.031883000 3.168985000 2.095851000 > 1 -6.723747000 2.596154000 1.811154000 > 1 -5.814304000 2.205454000 3.391743000 > 6 -5.646636000 -0.185232000 2.001982000 > 6 -6.773004000 -0.639819000 2.943475000 > 1 -6.973103000 -1.660928000 2.888529000 > 6 -6.557346000 -0.145105000 4.391184000 > 1 -6.332615000 0.907080000 4.456113000 > 1 -5.694976000 -0.711740000 4.792153000 > 6 -1.449930000 3.042143000 -0.986211000 > 6 -1.712573000 4.433348000 -0.485182000 > 1 -1.944481000 5.095727000 -1.290620000 > 1 -2.503296000 4.475835000 0.279901000 > 1 -0.794530000 4.803496000 -0.095592000 > 6 -0.529898000 2.519701000 -1.928989000 > 6 0.512548000 3.319211000 -2.547174000 > 1 1.161396000 2.683368000 -3.245563000 > 1 0.077452000 4.073006000 -3.299361000 > 6 1.487215000 4.140075000 -1.647429000 > 1 2.007185000 4.872750000 -2.145389000 > 1 0.864772000 4.566903000 -0.809472000 > 6 2.484513000 3.216158000 -0.898244000 > 8 2.876230000 2.121957000 -1.190457000 > 8 3.163146000 3.874506000 0.045168000 > 1 3.762710000 3.240202000 0.566725000 > > > 6 5.529832000 0.006619000 2.274695000 > 6 6.581324000 0.407378000 3.240304000 > 1 6.334340000 1.280503000 3.852989000 > 1 6.832156000 -0.463144000 3.997377000 > 1 7.549581000 0.606662000 2.738901000 > 6 4.037983000 -0.970212000 0.851982000 > 6 3.327640000 -1.919253000 0.176560000 > 6 2.339600000 -1.795468000 -0.785674000 > 1 3.640665000 -2.956323000 0.349317000 > 7 3.701441000 0.404844000 0.897176000 > 1 3.359517000 0.881021000 0.084444000 > 6 4.695235000 1.114762000 1.703076000 > 8 4.804939000 2.293645000 1.682329000 > 6 5.128030000 -1.227095000 1.831708000 > 6 5.590041000 -2.556722000 2.091393000 > 1 4.986286000 -3.297086000 1.525978000 > 6 6.511203000 -2.912506000 2.994447000 > 1 6.828927000 -3.926668000 3.170768000 > 1 7.087387000 -2.148180000 3.520929000 > 7 1.819678000 -0.565418000 -1.349626000 > 1 2.210369000 0.360152000 -1.140576000 > 6 0.766268000 -0.811667000 -2.246082000 > 6 0.066215000 0.201530000 -2.987748000 > 6 -0.715764000 1.152814000 -2.149343000 > 1 -0.621330000 -0.360355000 -3.710275000 > 1 0.715820000 0.818663000 -3.630311000 > 6 0.610674000 -2.261598000 -2.210615000 > 6 -0.432965000 -2.871931000 -3.061898000 > 1 -1.013129000 -2.084631000 -3.602577000 > 1 0.093027000 -3.498500000 -3.838848000 > 6 -1.313401000 -3.836673000 -2.308948000 > 1 -1.854832000 -4.533259000 -2.974290000 > 1 -0.729296000 -4.431994000 -1.595721000 > 6 -2.401720000 -3.144565000 -1.528373000 > 8 -3.065490000 -3.956610000 -0.660539000 > 8 -2.817291000 -2.015586000 -1.569682000 > 1 -3.712640000 -3.550806000 -0.077203000 > 6 1.527663000 -2.831214000 -1.377972000 > 6 1.777671000 -4.225737000 -1.099708000 > 1 2.480499000 -4.413885000 -0.344332000 > 1 0.845525000 -4.773107000 -0.794095000 > 1 2.121850000 -4.798247000 -1.994661000 > 7 -1.782474000 0.748030000 -1.336594000 > 1 -2.085068000 -0.203357000 -1.247501000 > 6 -2.300267000 1.839378000 -0.659439000 > 6 -3.353565000 1.927073000 0.283021000 > 6 -4.081123000 0.939783000 0.825206000 > 1 -3.636015000 2.991997000 0.561017000 > 6 -4.878805000 -1.217009000 1.365085000 > 8 -4.933666000 -2.424731000 1.278505000 > 7 -3.782850000 -0.514311000 0.739087000 > 1 -3.496711000 -0.800289000 -0.154277000 > 6 -5.188955000 1.071231000 1.821608000 > 6 -5.701731000 2.385689000 2.228126000 > 1 -5.030177000 3.198981000 2.028524000 > 1 -6.713286000 2.606252000 1.776777000 > 1 -5.825377000 2.290484000 3.355171000 > 6 -5.651228000 -0.166558000 2.071491000 > 6 -6.749414000 -0.581511000 3.013091000 > 1 -6.980521000 -1.612477000 2.986351000 > 6 -6.615701000 -0.026860000 4.377918000 > 1 -6.433968000 1.039723000 4.413695000 > 1 -5.844688000 -0.586262000 4.931687000 > 6 -1.496708000 2.993882000 -1.030334000 > 6 -1.797322000 4.374336000 -0.560762000 > 1 -2.070509000 5.011426000 -1.386350000 > 1 -2.586741000 4.395512000 0.206108000 > 1 -0.882942000 4.787642000 -0.170857000 > 6 -0.567920000 2.513979000 -1.977975000 > 6 0.421978000 3.351870000 -2.652893000 > 1 1.084525000 2.723573000 -3.333286000 > 1 -0.080454000 4.042853000 -3.408399000 > 6 1.337807000 4.268607000 -1.804204000 > 1 1.803803000 5.024656000 -2.360673000 > 1 0.695749000 4.704801000 -0.989298000 > 6 2.429504000 3.473158000 -1.063576000 > 8 2.904640000 2.395485000 -1.336819000 > 8 3.056538000 4.205931000 -0.135315000 > 1 3.722343000 3.657109000 0.375738000 > > > 6 -6.330575000 -0.896074000 -1.673171000 > 6 -7.511192000 -1.136092000 -2.514161000 > 1 -7.404117000 -0.776528000 -3.542002000 > 1 -7.761446000 -2.238831000 -2.575993000 > 1 -8.412118000 -0.671133000 -2.084170000 > 6 -4.615613000 -0.931743000 -0.150291000 > 6 -3.788947000 -1.360680000 0.835642000 > 6 -2.658698000 -0.761716000 1.446838000 > 1 -4.069516000 -2.323252000 1.301433000 > 7 -4.374889000 0.202364000 -1.012902000 > 1 -3.973073000 1.048064000 -0.655685000 > 6 -5.511180000 0.334749000 -1.908042000 > 8 -5.705813000 1.315494000 -2.586416000 > 6 -5.801800000 -1.644942000 -0.678588000 > 6 -6.246395000 -2.889600000 -0.109351000 > 1 -5.581637000 -3.237836000 0.705097000 > 6 -7.261502000 -3.619423000 -0.566358000 > 1 -7.565073000 -4.563805000 -0.134560000 > 1 -7.905645000 -3.244884000 -1.366498000 > 7 -2.123998000 0.512059000 1.180922000 > 1 -2.533467000 1.162286000 0.534829000 > 6 -0.969069000 0.728025000 1.906295000 > 6 -0.139126000 1.929872000 1.840247000 > 6 0.663595000 1.933005000 0.599101000 > 1 0.576467000 1.877030000 2.711868000 > 1 -0.706265000 2.875179000 1.972532000 > 6 -0.745154000 -0.445252000 2.639625000 > 6 0.451709000 -0.540787000 3.501901000 > 1 0.988588000 0.434495000 3.526724000 > 1 0.112310000 -0.746974000 4.546088000 > 6 1.376851000 -1.646568000 3.031346000 > 1 2.084863000 -1.963573000 3.821363000 > 1 0.791352000 -2.539710000 2.729516000 > 6 2.187635000 -1.201700000 1.829328000 > 8 2.854110000 -2.201430000 1.212955000 > 8 2.343338000 -0.092931000 1.339698000 > 1 3.300889000 -1.940560000 0.408087000 > 6 -1.743982000 -1.372711000 2.341376000 > 6 -1.899295000 -2.747246000 2.822600000 > 1 -2.694699000 -3.293305000 2.330947000 > 1 -0.958260000 -3.331276000 2.688715000 > 1 -2.095553000 -2.786912000 3.913482000 > 7 1.622991000 0.956107000 0.363414000 > 1 1.832937000 0.208565000 0.998066000 > 6 2.183833000 1.142994000 -0.890487000 > 6 3.179665000 0.353061000 -1.542535000 > 6 3.681989000 -0.823973000 -1.129126000 > 1 3.578980000 0.801303000 -2.487837000 > 6 4.040339000 -2.775567000 0.133931000 > 8 3.900946000 -3.533081000 1.076510000 > 7 3.171735000 -1.623765000 -0.011093000 > 1 2.924505000 -1.103705000 0.803598000 > 6 4.697562000 -1.649768000 -1.811483000 > 6 5.394841000 -1.186755000 -3.017705000 > 1 4.896091000 -0.353970000 -3.509748000 > 1 6.444862000 -0.908689000 -2.806805000 > 1 5.416240000 -2.055203000 -3.721170000 > 6 4.916322000 -2.767566000 -1.066466000 > 6 5.784930000 -3.897735000 -1.331478000 > 1 5.888373000 -4.606600000 -0.520565000 > 6 5.782587000 -4.444098000 -2.572438000 > 1 5.849792000 -3.762151000 -3.419842000 > 1 5.120378000 -5.295686000 -2.739994000 > 6 1.569190000 2.298521000 -1.462104000 > 6 1.967282000 2.863461000 -2.763034000 > 1 2.370011000 3.871728000 -2.640034000 > 1 2.715043000 2.234332000 -3.268497000 > 1 1.072984000 2.952318000 -3.389663000 > 6 0.621492000 2.770771000 -0.516507000 > 6 -0.252810000 3.940209000 -0.679560000 > 1 -0.027234000 4.451927000 -1.655523000 > 1 -1.317453000 3.605273000 -0.802258000 > 6 -0.208268000 4.955911000 0.460673000 > 1 -1.059717000 5.622710000 0.449758000 > 1 -0.194271000 4.383349000 1.423439000 > 6 1.066571000 5.793927000 0.425775000 > 8 1.826162000 6.012034000 -0.504281000 > 8 1.303996000 6.470047000 1.562450000 > 1 2.148123000 6.943345000 1.520925000 > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/