发布时间 : 星期三 文章谷晓明 物理化学HyperChem - 图文更新完毕开始阅读
化学与材料科学学院 2011111052谷晓明
Total Orbitals = 18
Starting CNDO calculation with 18 orbitals
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=5763.16792] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=3.45049] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=0.25510] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=4 Diff=0.02325] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=5 Diff=0.00257] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=6 Diff=0.00006] E=-2156.4014 Grad=62.576 Conv=NO(0 cycles 1 points) [Iter=1 Diff=5.84311] E=-2156.4014 Grad=62.576 Conv=NO(0 cycles 1 points) [Iter=2 Diff=0.45495] E=-2156.4014 Grad=62.576 Conv=NO(0 cycles 1 points) [Iter=3 Diff=0.03822] E=-2156.4014 Grad=62.576 Conv=NO(0 cycles 1 points) [Iter=4 Diff=0.00383] E=-2156.4014 Grad=62.576 Conv=NO(0 cycles 1 points) [Iter=5 Diff=0.00004] E=-2165.5989 Grad=31.576 Conv=NO(0 cycles 2 points) [Iter=1 Diff=0.47438] E=-2165.5989 Grad=31.576 Conv=NO(0 cycles 2 points) [Iter=2 Diff=0.03668] E=-2165.5989 Grad=31.576 Conv=NO(0 cycles 2 points) [Iter=3 Diff=0.00305] E=-2165.5989 Grad=31.576 Conv=NO(0 cycles 2 points) [Iter=4 Diff=0.00030] E=-2165.5989 Grad=31.576 Conv=NO(0 cycles 2 points) [Iter=5 Diff=0.00000] E=-2167.2151 Grad=14.827 Conv=NO(1 cycles 3 points) [Iter=1 Diff=0.34565] E=-2167.2151 Grad=14.827 Conv=NO(1 cycles 3 points) [Iter=2 Diff=0.02583] E=-2167.2151 Grad=14.827 Conv=NO(1 cycles 3 points) [Iter=3 Diff=0.00213] E=-2167.2151 Grad=14.827 Conv=NO(1 cycles 3 points) [Iter=4 Diff=0.00022] E=-2167.2151 Grad=14.827 Conv=NO(1 cycles 3 points) [Iter=5 Diff=0.00000] E=-2167.5601 Grad=13.894 Conv=NO(1 cycles 4 points) [Iter=1 Diff=0.04615] E=-2167.5601 Grad=13.894 Conv=NO(1 cycles 4 points) [Iter=2 Diff=0.00345] E=-2167.5601 Grad=13.894 Conv=NO(1 cycles 4 points) [Iter=3 Diff=0.00028] E=-2167.5601 Grad=13.894 Conv=NO(1 cycles 4 points) [Iter=4 Diff=0.00003] E=-2167.7266 Grad=7.225 Conv=NO(2 cycles 5 points) [Iter=1 Diff=0.01582] E=-2167.7266 Grad=7.225 Conv=NO(2 cycles 5 points) [Iter=2 Diff=0.00132] E=-2167.7266 Grad=7.225 Conv=NO(2 cycles 5 points) [Iter=3 Diff=0.00014] E=-2167.7266 Grad=7.225 Conv=NO(2 cycles 5 points) [Iter=4 Diff=0.00002] E=-2167.9924 Grad=4.760 Conv=NO(2 cycles 6 points) [Iter=1 Diff=0.01573] E=-2167.9924 Grad=4.760 Conv=NO(2 cycles 6 points) [Iter=2 Diff=0.00132] E=-2167.9924 Grad=4.760 Conv=NO(2 cycles 6 points) [Iter=3 Diff=0.00013] E=-2167.9924 Grad=4.760 Conv=NO(2 cycles 6 points) [Iter=4 Diff=0.00002] E=-2168.0815 Grad=6.009 Conv=NO(2 cycles 7 points) [Iter=1 Diff=0.06240] E=-2168.0815 Grad=6.009 Conv=NO(2 cycles 7 points) [Iter=2 Diff=0.00522] E=-2168.0815 Grad=6.009 Conv=NO(2 cycles 7 points) [Iter=3 Diff=0.00053] E=-2168.0815 Grad=6.009 Conv=NO(2 cycles 7 points) [Iter=4 Diff=0.00008] E=-2167.7278 Grad=13.920 Conv=NO(2 cycles 8 points) [Iter=1 Diff=0.06224] E=-2167.7278 Grad=13.920 Conv=NO(2 cycles 8 points) [Iter=2 Diff=0.00520] E=-2167.7278 Grad=13.920 Conv=NO(2 cycles 8 points) [Iter=3 Diff=0.00053] E=-2167.7278 Grad=13.920 Conv=NO(2 cycles 8 points) [Iter=4 Diff=0.00008] E=-2168.0815 Grad=6.018 Conv=NO(3 cycles 9 points) [Iter=1 Diff=0.09338]
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化学与材料科学学院 2011111052谷晓明
E=-2168.0815 Grad=6.018 Conv=NO(3 cycles 9 points) [Iter=2 Diff=0.00809] E=-2168.0815 Grad=6.018 Conv=NO(3 cycles 9 points) [Iter=3 Diff=0.00082] E=-2168.0815 Grad=6.018 Conv=NO(3 cycles 9 points) [Iter=4 Diff=0.00011] E=-2168.0815 Grad=6.018 Conv=NO(3 cycles 9 points) [Iter=5 Diff=0.00000] E=-2168.6074 Grad=6.690 Conv=NO(3 cycles 10 points) [Iter=1 Diff=0.09243] E=-2168.6074 Grad=6.690 Conv=NO(3 cycles 10 points) [Iter=2 Diff=0.00797] E=-2168.6074 Grad=6.690 Conv=NO(3 cycles 10 points) [Iter=3 Diff=0.00080] E=-2168.6074 Grad=6.690 Conv=NO(3 cycles 10 points) [Iter=4 Diff=0.00010] E=-2168.6074 Grad=6.690 Conv=NO(3 cycles 10 points) [Iter=5 Diff=0.00000] E=-2168.5706 Grad=12.865 Conv=NO(3 cycles 11 points) [Iter=1 Diff=0.02951] E=-2168.5706 Grad=12.865 Conv=NO(3 cycles 11 points) [Iter=2 Diff=0.00254] E=-2168.5706 Grad=12.865 Conv=NO(3 cycles 11 points) [Iter=3 Diff=0.00026] E=-2168.5706 Grad=12.865 Conv=NO(3 cycles 11 points) [Iter=4 Diff=0.00003] E=-2168.6606 Grad=9.148 Conv=NO(4 cycles 12 points) [Iter=1 Diff=0.62536] E=-2168.6606 Grad=9.148 Conv=NO(4 cycles 12 points) [Iter=2 Diff=0.05124] E=-2168.6606 Grad=9.148 Conv=NO(4 cycles 12 points) [Iter=3 Diff=0.00528] E=-2168.6606 Grad=9.148 Conv=NO(4 cycles 12 points) [Iter=4 Diff=0.00082] E=-2168.6606 Grad=9.148 Conv=NO(4 cycles 12 points) [Iter=5 Diff=0.00003] E=-2166.3137 Grad=34.902 Conv=NO(4 cycles 13 points) [Iter=1 Diff=0.35923] E=-2166.3137 Grad=34.902 Conv=NO(4 cycles 13 points) [Iter=2 Diff=0.02978] E=-2166.3137 Grad=34.902 Conv=NO(4 cycles 13 points) [Iter=3 Diff=0.00309] E=-2166.3137 Grad=34.902 Conv=NO(4 cycles 13 points) [Iter=4 Diff=0.00048] E=-2166.3137 Grad=34.902 Conv=NO(4 cycles 13 points) [Iter=5 Diff=0.00002] E=-2168.9216 Grad=5.525 Conv=NO(5 cycles 14 points) [Iter=1 Diff=0.01474] E=-2168.9216 Grad=5.525 Conv=NO(5 cycles 14 points) [Iter=2 Diff=0.00135] E=-2168.9216 Grad=5.525 Conv=NO(5 cycles 14 points) [Iter=3 Diff=0.00015] E=-2168.9216 Grad=5.525 Conv=NO(5 cycles 14 points) [Iter=4 Diff=0.00002] E=-2169.1196 Grad=3.556 Conv=NO(5 cycles 15 points) [Iter=1 Diff=0.01484] E=-2169.1196 Grad=3.556 Conv=NO(5 cycles 15 points) [Iter=2 Diff=0.00136] E=-2169.1196 Grad=3.556 Conv=NO(5 cycles 15 points) [Iter=3 Diff=0.00015] E=-2169.1196 Grad=3.556 Conv=NO(5 cycles 15 points) [Iter=4 Diff=0.00002] E=-2169.1692 Grad=4.925 Conv=NO(5 cycles 16 points) [Iter=1 Diff=0.00041] E=-2169.1692 Grad=4.925 Conv=NO(5 cycles 16 points) [Iter=2 Diff=0.00004] E=-2169.1711 Grad=4.505 Conv=NO(6 cycles 17 points) [Iter=1 Diff=0.17731] E=-2169.1711 Grad=4.505 Conv=NO(6 cycles 17 points) [Iter=2 Diff=0.01469] E=-2169.1711 Grad=4.505 Conv=NO(6 cycles 17 points) [Iter=3 Diff=0.00136] E=-2169.1711 Grad=4.505 Conv=NO(6 cycles 17 points) [Iter=4 Diff=0.00016] E=-2169.1711 Grad=4.505 Conv=NO(6 cycles 17 points) [Iter=5 Diff=0.00000] E=-2169.1650 Grad=6.297 Conv=NO(6 cycles 18 points) [Iter=1 Diff=0.04589] E=-2169.1650 Grad=6.297 Conv=NO(6 cycles 18 points) [Iter=2 Diff=0.00380] E=-2169.1650 Grad=6.297 Conv=NO(6 cycles 18 points) [Iter=3 Diff=0.00035] E=-2169.1650 Grad=6.297 Conv=NO(6 cycles 18 points) [Iter=4 Diff=0.00004] E=-2169.2605 Grad=2.063 Conv=NO(7 cycles 19 points) [Iter=1 Diff=0.00913] E=-2169.2605 Grad=2.063 Conv=NO(7 cycles 19 points) [Iter=2 Diff=0.00072] E=-2169.2605 Grad=2.063 Conv=NO(7 cycles 19 points) [Iter=3 Diff=0.00007] E=-2169.2874 Grad=2.822 Conv=NO(7 cycles 20 points) [Iter=1 Diff=0.00908]
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化学与材料科学学院 2011111052谷晓明
E=-2169.2874 Grad=2.822 Conv=NO(7 cycles 20 points) [Iter=2 Diff=0.00072] E=-2169.2874 Grad=2.822 Conv=NO(7 cycles 20 points) [Iter=3 Diff=0.00007] E=-2169.2661 Grad=5.909 Conv=NO(7 cycles 21 points) [Iter=1 Diff=0.00805] E=-2169.2661 Grad=5.909 Conv=NO(7 cycles 21 points) [Iter=2 Diff=0.00064] E=-2169.2661 Grad=5.909 Conv=NO(7 cycles 21 points) [Iter=3 Diff=0.00006] E=-2169.2876 Grad=2.983 Conv=NO(8 cycles 22 points) [Iter=1 Diff=0.04108] E=-2169.2876 Grad=2.983 Conv=NO(8 cycles 22 points) [Iter=2 Diff=0.00440] E=-2169.2876 Grad=2.983 Conv=NO(8 cycles 22 points) [Iter=3 Diff=0.00055] E=-2169.2876 Grad=2.983 Conv=NO(8 cycles 22 points) [Iter=4 Diff=0.00009] E=-2169.3738 Grad=2.639 Conv=NO(8 cycles 23 points) [Iter=1 Diff=0.04121] E=-2169.3738 Grad=2.639 Conv=NO(8 cycles 23 points) [Iter=2 Diff=0.00443] E=-2169.3738 Grad=2.639 Conv=NO(8 cycles 23 points) [Iter=3 Diff=0.00055] E=-2169.3738 Grad=2.639 Conv=NO(8 cycles 23 points) [Iter=4 Diff=0.00009] E=-2169.3757 Grad=4.924 Conv=NO(8 cycles 24 points) [Iter=1 Diff=0.00947] E=-2169.3757 Grad=4.924 Conv=NO(8 cycles 24 points) [Iter=2 Diff=0.00102] E=-2169.3757 Grad=4.924 Conv=NO(8 cycles 24 points) [Iter=3 Diff=0.00013] E=-2169.3757 Grad=4.924 Conv=NO(8 cycles 24 points) [Iter=4 Diff=0.00002] E=-2169.3853 Grad=3.689 Conv=NO(9 cycles 25 points) [Iter=1 Diff=0.19416] E=-2169.3853 Grad=3.689 Conv=NO(9 cycles 25 points) [Iter=2 Diff=0.02329] E=-2169.3853 Grad=3.689 Conv=NO(9 cycles 25 points) [Iter=3 Diff=0.00319] E=-2169.3853 Grad=3.689 Conv=NO(9 cycles 25 points) [Iter=4 Diff=0.00056] E=-2169.3853 Grad=3.689 Conv=NO(9 cycles 25 points) [Iter=5 Diff=0.00000] E=-2169.5359 Grad=3.507 Conv=NO(9 cycles 26 points) [Iter=1 Diff=0.19463] E=-2169.5359 Grad=3.507 Conv=NO(9 cycles 26 points) [Iter=2 Diff=0.02339] E=-2169.5359 Grad=3.507 Conv=NO(9 cycles 26 points) [Iter=3 Diff=0.00321] E=-2169.5359 Grad=3.507 Conv=NO(9 cycles 26 points) [Iter=4 Diff=0.00056] E=-2169.5359 Grad=3.507 Conv=NO(9 cycles 26 points) [Iter=5 Diff=0.00000] E=-2169.3865 Grad=7.917 Conv=NO(9 cycles 27 points) [Iter=1 Diff=0.19300] E=-2169.3865 Grad=7.917 Conv=NO(9 cycles 27 points) [Iter=2 Diff=0.02314] E=-2169.3865 Grad=7.917 Conv=NO(9 cycles 27 points) [Iter=3 Diff=0.00317] E=-2169.3865 Grad=7.917 Conv=NO(9 cycles 27 points) [Iter=4 Diff=0.00055] E=-2169.3865 Grad=7.917 Conv=NO(9 cycles 27 points) [Iter=5 Diff=0.00000] E=-2169.5359 Grad=3.528 Conv=NO(10 cycles 28 points) [Iter=1 Diff=0.64863] E=-2169.5359 Grad=3.528 Conv=NO(10 cycles 28 points) [Iter=2 Diff=0.07381] E=-2169.5359 Grad=3.528 Conv=NO(10 cycles 28 points) [Iter=3 Diff=0.00983] E=-2169.5359 Grad=3.528 Conv=NO(10 cycles 28 points) [Iter=4 Diff=0.00170] E=-2169.5359 Grad=3.528 Conv=NO(10 cycles 28 points) [Iter=5 Diff=0.00001] E=-2168.9067 Grad=17.090 Conv=NO(10 cycles 29 points) [Iter=1 Diff=0.38470] E=-2168.9067 Grad=17.090 Conv=NO(10 cycles 29 points) [Iter=2 Diff=0.04377] E=-2168.9067 Grad=17.090 Conv=NO(10 cycles 29 points) [Iter=3 Diff=0.00582] E=-2168.9067 Grad=17.090 Conv=NO(10 cycles 29 points) [Iter=4 Diff=0.00100] E=-2168.9067 Grad=17.090 Conv=NO(10 cycles 29 points) [Iter=5 Diff=0.00001] E=-2169.5969 Grad=2.886 Conv=NO(11 cycles 30 points) [Iter=1 Diff=0.04856] E=-2169.5969 Grad=2.886 Conv=NO(11 cycles 30 points) [Iter=2 Diff=0.00473] E=-2169.5969 Grad=2.886 Conv=NO(11 cycles 30 points) [Iter=3 Diff=0.00054] E=-2169.5969 Grad=2.886 Conv=NO(11 cycles 30 points) [Iter=4 Diff=0.00008]
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化学与材料科学学院 2011111052谷晓明
E=-2169.6240 Grad=3.951 Conv=NO(11 cycles 31 points) [Iter=1 Diff=0.00483] E=-2169.6240 Grad=3.951 Conv=NO(11 cycles 31 points) [Iter=2 Diff=0.00047] E=-2169.6240 Grad=3.951 Conv=NO(11 cycles 31 points) [Iter=3 Diff=0.00005] E=-2169.6313 Grad=2.551 Conv=NO(12 cycles 32 points) [Iter=1 Diff=0.03084] E=-2169.6313 Grad=2.551 Conv=NO(12 cycles 32 points) [Iter=2 Diff=0.00342] E=-2169.6313 Grad=2.551 Conv=NO(12 cycles 32 points) [Iter=3 Diff=0.00043] E=-2169.6313 Grad=2.551 Conv=NO(12 cycles 32 points) [Iter=4 Diff=0.00007] E=-2169.7014 Grad=2.212 Conv=NO(12 cycles 33 points) [Iter=1 Diff=0.03085] E=-2169.7014 Grad=2.212 Conv=NO(12 cycles 33 points) [Iter=2 Diff=0.00342] E=-2169.7014 Grad=2.212 Conv=NO(12 cycles 33 points) [Iter=3 Diff=0.00043] E=-2169.7014 Grad=2.212 Conv=NO(12 cycles 33 points) [Iter=4 Diff=0.00007] E=-2169.7500 Grad=2.594 Conv=NO(12 cycles 34 points) [Iter=1 Diff=0.12343] E=-2169.7500 Grad=2.594 Conv=NO(12 cycles 34 points) [Iter=2 Diff=0.01369] E=-2169.7500 Grad=2.594 Conv=NO(12 cycles 34 points) [Iter=3 Diff=0.00172] E=-2169.7500 Grad=2.594 Conv=NO(12 cycles 34 points) [Iter=4 Diff=0.00028] E=-2169.7500 Grad=2.594 Conv=NO(12 cycles 34 points) [Iter=5 Diff=0.00000] E=-2169.7842 Grad=4.495 Conv=NO(12 cycles 35 points) [Iter=1 Diff=0.00103] E=-2169.7842 Grad=4.495 Conv=NO(12 cycles 35 points) [Iter=2 Diff=0.00011] E=-2169.7842 Grad=4.495 Conv=NO(12 cycles 35 points) [Iter=3 Diff=0.00001] E=-2169.7847 Grad=4.295 Conv=NO(13 cycles 36 points) [Iter=1 Diff=0.88963] E=-2169.7847 Grad=4.295 Conv=NO(13 cycles 36 points) [Iter=2 Diff=0.11038] E=-2169.7847 Grad=4.295 Conv=NO(13 cycles 36 points) [Iter=3 Diff=0.01513] E=-2169.7847 Grad=4.295 Conv=NO(13 cycles 36 points) [Iter=4 Diff=0.00262] E=-2169.7847 Grad=4.295 Conv=NO(13 cycles 36 points) [Iter=5 Diff=0.00003] E=-2169.5786 Grad=9.679 Conv=NO(13 cycles 37 points) [Iter=1 Diff=0.35751] E=-2169.5786 Grad=9.679 Conv=NO(13 cycles 37 points) [Iter=2 Diff=0.04447] E=-2169.5786 Grad=9.679 Conv=NO(13 cycles 37 points) [Iter=3 Diff=0.00611] E=-2169.5786 Grad=9.679 Conv=NO(13 cycles 37 points) [Iter=4 Diff=0.00106] E=-2169.5786 Grad=9.679 Conv=NO(13 cycles 37 points) [Iter=5 Diff=0.00001] E=-2169.8813 Grad=2.318 Conv=NO(14 cycles 38 points) [Iter=1 Diff=0.10624] E=-2169.8813 Grad=2.318 Conv=NO(14 cycles 38 points) [Iter=2 Diff=0.01036] E=-2169.8813 Grad=2.318 Conv=NO(14 cycles 38 points) [Iter=3 Diff=0.00121] E=-2169.8813 Grad=2.318 Conv=NO(14 cycles 38 points) [Iter=4 Diff=0.00019] E=-2169.8813 Grad=2.318 Conv=NO(14 cycles 38 points) [Iter=5 Diff=0.00000] E=-2169.7480 Grad=9.342 Conv=NO(14 cycles 39 points) [Iter=1 Diff=0.05966] E=-2169.7480 Grad=9.342 Conv=NO(14 cycles 39 points) [Iter=2 Diff=0.00581] E=-2169.7480 Grad=9.342 Conv=NO(14 cycles 39 points) [Iter=3 Diff=0.00068] E=-2169.7480 Grad=9.342 Conv=NO(14 cycles 39 points) [Iter=4 Diff=0.00011] E=-2169.7480 Grad=9.342 Conv=NO(14 cycles 39 points) [Iter=5 Diff=0.00000] E=-2169.8979 Grad=1.568 Conv=NO(15 cycles 40 points) [Iter=1 Diff=0.01211] E=-2169.8979 Grad=1.568 Conv=NO(15 cycles 40 points) [Iter=2 Diff=0.00116] E=-2169.8979 Grad=1.568 Conv=NO(15 cycles 40 points) [Iter=3 Diff=0.00013] E=-2169.8979 Grad=1.568 Conv=NO(15 cycles 40 points) [Iter=4 Diff=0.00002] E=-2169.9138 Grad=1.784 Conv=NO(15 cycles 41 points) [Iter=1 Diff=0.00029] E=-2169.9138 Grad=1.784 Conv=NO(15 cycles 41 points) [Iter=2 Diff=0.00003] E=-2169.9143 Grad=1.496 Conv=NO(16 cycles 42 points) [Iter=1 Diff=0.00661]
12