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【求助】 gaussian 计算频率
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请教各位,我在做有机分子结构opt和freq时,增大基组计算无法正常进行,不知何因?(我的输入文件用的是xyz坐标) 下面是分子坐标: 0 -1.705347 3.514998 -0.188254 2 6 0 -2.041106 2.169244 -0.331073 3 6 0 -1.057131 1.171415 -0.249323 4 6 0 0.266363 1.609531 -0.091285 5 6 0 0.648286 2.953817 0.028430 6 6 0 -0.393197 3.912785 -0.005720 7 1 0 -2.503875 4.246753 -0.255597 8 6 0 2.077521 3.295893 0.183025 9 6 0 2.971953 2.143300 0.190596 10 1 0 4.024256 2.365300 0.289474 11 6 0 2.533792 0.876184 0.082737 12 8 0 1.203282 0.607633 -0.056235 13 6 0 3.349001 -0.348573 0.086273 14 6 0 2.770337 -1.608386 -0.125055 15 6 0 4.731310 -0.296586 0.302154 16 6 0 3.533666 -2.762051 -0.124187 17 1 0 1.705938 -1.689800 -0.295368 18 6 0 5.502447 -1.444302 0.302308 19 1 0 5.219246 0.652698 0.480055 20 6 0 4.907862 -2.687917 0.088214 21 1 0 3.079751 -3.732850 -0.282623 22 1 0 6.572890 -1.376491 0.473489 23 6 0 -1.374376 -0.303764 -0.199932 24 1 0 -0.455779 -0.829588 0.059660 25 6 0 -1.886651 -0.957605 -1.491051 26 1 0 -1.152830 -0.784181 -2.284139 27 6 0 -2.051839 -2.472897 -1.261480 28 1 0 -2.529228 -2.915509 -2.142568 29 6 0 -2.966421 -2.723390 -0.057140 30 1 0 -2.927089 -3.789852 0.192737 31 1 0 -1.540063 -2.351115 1.491651 32 6 0 -2.495321 -1.919239 1.163057 33 8 0 -2.326860 -0.537308 0.855700 34 6 0 -3.477248 -1.941916 2.326808 35 1 0 -3.020548 -1.468126 3.199294 36 1 0 -3.747827 -2.964025 2.592087 37 8 0 -4.695066 -1.270381 1.981996 38 1 0 -4.433252 -0.370970 1.732174 39 8 0 5.614175 -3.850794 0.078541 40 1 0 6.545602 -3.654975 0.238603 41 8 0 2.511799 4.433511 0.296149 42 8 0 -0.075437 5.219107 0.121075 43 1 0 -0.893003 5.731531 0.071939 44 8 0 -3.345162 1.894965 -0.531861 45 1 0 -3.408921 1.030042 -0.996400 46 8 0 -3.129873 -0.402567 -1.935678 47 1 0 -3.829117 -0.986782 -1.577133 48 8 0 -0.804869 -3.102018 -0.986120 49 1 0 -0.296041 -3.129703 -1.805035 50 8 0 -4.290259 -2.370465 -0.481319 51 1 0 -4.767358 -2.039064 0.305103 ---------------------------- 输出结尾错误信息是: Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1564.89994801 A.U. after 17 cycles Convg = 0.3913D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 773 NBasis= 773 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 773 NOA= 113 NOB= 113 NVA= 660 NVB= 660 **** Warning!!: The largest alpha MO coefficient is 0.20411782D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Bad file opened by FileIO: Unit=1 LstWrd= 89939968 LenFil= 83134464 NIntWP=1. FileIO: IOper= 9 IFilNo(1)= 1 Len= 0 IPos= 0 Q= 7057080 Error termination in NtrErr: NtrErr Called from FileIO. [ Last edited by wuli8 on 2009-11-13 at 22:49 ] |
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