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smalldog

铁虫 (小有名气)

应助: 0 (幼儿园)
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帖子: 130
在线: 25.1小时
虫号: 661947
注册: 2008-11-25
专业: 分析化学

[交流] 【求助】求助；程序停在L1110已有2人参与

我进行的结构优化但是程序总是停在L1110，我调整了好几次分子结构都不行
请各位帮忙，不胜感激
输入文件如下：

%chk=enolcrown5.chk
%mem=400MB
#p opt=calcfc freq b3lyp/6-31g(d) scrf=(iefpcm,solvent=chloroform) iop(5/13=1)

enolcrown5

0 1
C                -0.91591200 0.72117700 -0.06179000
C                0.43479800 0.28311000 -0.23682700
C                0.68155000 -1.02311800 -0.80458700
C                -0.44525400 -1.81359500 -1.19783700
C                -1.77646100 -1.35594600 -1.02280700
C                -2.03108400 -0.07600500 -0.45105500
O                1.96585400 -1.48274400 -0.96893800
O                1.48365600 1.08783100 0.12264500
C                2.37542100 -2.47390500 -0.03821000
C                2.61965400 -1.91519300 1.36900500
O                3.67689700 -0.95510800 1.37398800
C                1.85970500 2.04214300 -0.88287400
C                3.21570800 2.67908000 -0.57228000
O                4.25157300 1.70311000 -0.66303200
C                4.97050600 -1.46444400 1.69783400
C                6.04976200 -0.43701700 1.35070500
O                6.09795400 -0.22984400 -0.06074600
C                6.59157000 1.04118900 -0.48509900
C                5.56126700 2.16164700 -0.33033900
C                -3.38797000 0.57957300 -0.35525200
N                -4.52517300 -0.13520200 -0.21973200
C                -6.22836400 1.22801400 1.15619100
C                -5.89860900 0.22861300 0.19464700
C                -6.96177400 -0.49203400 -0.42486700
C                -8.31438100 -0.22416100 -0.09862000
C                -8.62804700 0.77357600 0.85828600
C                -7.58209100 1.49714500 1.48358000
O                -2.77312600 -2.19417800 -1.33621400
H                -1.08061300 1.73855300 0.38616900
H                -0.26306500 -2.82637100 -1.64851700
H                3.32715500 -2.94836700 -0.40623800
H                1.60300600 -3.28970900 0.01620100
H                2.84082900 -2.75775200 2.08030100
H                1.67960400 -1.41836100 1.73580400
H                1.07652100 2.84844200 -0.94162000
H                1.91895900 1.53540900 -1.88608600
H                3.18510900 3.11720100 0.46341400
H                3.41029700 3.51087800 -1.30463200
H                5.17644200 -2.41192100 1.12792700
H                5.01845900 -1.69509200 2.79835900
H                7.05072100 -0.81029000 1.70446300
H                5.82194900 0.51829500 1.89665900
H                6.86943000 0.95811800 -1.57317500
H                7.52929700 1.30071000 0.07943700
H                5.57470700 2.53920500 0.72881800
H                5.84637800 3.01693500 -1.00385700
H                -3.37839900 1.56503700 0.18186000
H                -5.43332600 1.82384600 1.67698800
H                -6.73167300 -1.28728900 -1.18564100
H                -9.13829100 -0.80228300 -0.59778600
H                -9.69917400 0.98894500 1.11978800
H                -7.82783100 2.28793700 2.24323800
H                -3.46269000 -1.74728700 -0.78220000

输出文件后几行
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
FoFDir/FoFCou used for L=0 through L=2.
F1PCM: will handle 53 centers at a time, making 1 passes.
AlVUxV allocation failure:  iend,mxcore=  39544290  16844815
Error termination via Lnk1e in C:\G03W\l1110.exe at Fri Jul 24 16:55:08 2009.
Job cpu time:  0 days  3 hours  2 minutes 35.0 seconds.
File lengths (MBytes):  RWF= 679 Int=    0 D2E=    0 Chk=    6 Scr=    1

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