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cj4566

木虫 (正式写手)

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专业: 无机非金属类光电信息与功

[求助] 强烈求助Error termination request processed by link 9999错误

最近撞邪了，经常出现Error termination request processed by link 9999错误，好几个体系都出现，一直搞不定，哪位大神来帮帮忙吧。
我的输入：
%chk=11.chk
%mem=1500MB
%nprocs=6
#p opt=(cartesian,maxcyc=300) scf=xqc oniom(b3lyp/lanl2dz:pm6) guess=nosymm test

ZnO (-1 0 0)

0 1 0 2 0 2
O             -1 -8.12442300 5.59065000 -1.01956000 L
Zn             -1 -6.28884300 5.00135700 -0.60004700 L
O             -1 -6.26525600 3.00989700 -0.59952600 L
Zn             -1 -5.70694900 2.40573600 1.19385800 L
O             -1 -5.68336300 0.41427600 1.19437900 L
Zn             -1 -8.08636100 2.37697600 -1.01871900 L
O             -1 -8.06277400 0.38551500 -1.01819800 L
Zn             -1 -6.22719400 -0.20377700 -0.59868500 L
O             -1 -6.20360700 -2.19523800 -0.59816300 L
Zn             -1 -5.64530100 -2.79929900 1.19522000 L
O             -1 -5.62171500 -4.79075900 1.19574100 L
Zn             -1 -8.02471300 -2.82805900 -1.01735700 L
O             -1 -8.00112600 -4.81951900 -1.01683500 L
Zn             -1 -6.16554600 -5.40881200 -0.59732300 L
O             -1 -3.36553400 5.64817200 3.40546900 L
O             -1 -2.63929800 5.65594500 0.23847000 L
O             -1 -5.01871000 5.62718400 -1.97410700 L
Zn             -1 -1.52995500 5.05887700 3.82497900 L H 19
O             -1 -1.50636800 3.06741800 3.82550200 H
Zn             -1 -3.90933600 5.03011900 1.61250000 L
O             -1 -3.88574900 3.03865900 1.61302200 L
Zn             -1 -3.18312900 5.03789100 -1.55459400 L
O             -1 -3.15954300 3.04643100 -1.55407200 L
Zn             -1 -3.32747100 2.43449600 3.40631000 L H 19
O             -1 -3.30388500 0.44303700 3.40683100 L H 30
Zn             -1 -2.60123600 2.44227000 0.23931100 L
O             -1 -2.57764900 0.45081000 0.23983200 L
Zn             -1 -4.98064700 2.41351000 -1.97326600 L
O             -1 -4.95706100 0.42204900 -1.97274400 L
Zn             -1 -1.46830500 -0.14625500 3.82634400 H
O             -1 -1.44471800 -2.13771600 3.82686500 L H 30
Zn             -1 -3.84768700 -0.17501600 1.61386300 L
O             -1 -3.82410000 -2.16647600 1.61438400 L
Zn             -1 -3.12148000 -0.16724300 -1.55323100 L
O             -1 -3.09789400 -2.15870400 -1.55271000 L
Zn             -1 -3.26582400 -2.77053700 3.40767200 L
O             -1 -3.24223700 -4.76199800 3.40819300 L
Zn             -1 -2.53958800 -2.76276500 0.24067300 L
O             -1 -2.51600100 -4.75422500 0.24119400 L
Zn             -1 -4.91899900 -2.79152500 -1.97190300 L
O             -1 -4.89541300 -4.78298500 -1.97138200 L
Zn             -1 -1.40665700 -5.35129000 3.82770600 L
Zn             -1 -3.78603900 -5.38005000 1.61522500 L
Zn             -1 -3.05983200 -5.37227800 -1.55186900 L
O             -1 -0.25991600 5.68471000 2.45095600 L
O             -1 0.46641500 5.69247900 -0.71607700 L
O             -1 -1.91309200 5.66371700 -2.92862400 L
Zn             -1 1.57574300 5.09538000 2.87041600 L H 49
O             0 1.58208500 3.07576000 3.19699500 H
Zn             -1 -0.80371900 5.06665300 0.65798300 L
O             -1 -0.78013000 3.07518100 0.65850000 L H 54
Zn             -1 -0.07741600 5.07442500 -2.50914000 L
O             -1 -0.05382900 3.08296500 -2.50861900 L
Zn             -1 -0.22183600 2.47106500 2.45180700 H
O             -1 -0.19826800 0.47957100 2.45231400 H
Zn             -1 0.50448000 2.47880600 -0.71523600 L
O             -1 0.52806400 0.48734400 -0.71471500 L
Zn             -1 -1.87502900 2.45004300 -2.92778300 L
O             -1 -1.85144300 0.45858200 -2.92726200 L
Zn             -1 1.63740700 -0.10972300 2.87179500 H
O             -1 1.66099500 -2.10118200 2.87231800 L H 60
Zn             -1 -0.74206800 -0.13848300 0.65934500 L H 55
O             -1 -0.71848200 -2.12994300 0.65986600 L
Zn             -1 -0.01576700 -0.13070900 -2.50777800 L
O             -1 0.00782000 -2.12217000 -2.50725700 L
Zn             -1 -0.16020600 -2.73400400 2.45315400 L
O             -1 -0.13661900 -4.72546500 2.45367500 L
Zn             -1 0.56612600 -2.72623100 -0.71387400 L
O             -1 0.58971200 -4.71769100 -0.71335300 L
Zn             -1 -1.81338100 -2.75499200 -2.92642100 L
O             -1 -1.78979500 -4.74645300 -2.92590000 L
Zn             -1 1.69905700 -5.31475600 2.87315900 L
Zn             -1 -0.68042100 -5.34351700 0.66070700 L
Zn             -1 0.04588100 -5.33574400 -2.50641600 L
O             -1 2.84580400 5.72124300 1.49641200 L
O             -1 3.57203300 5.72901200 -1.67059400 L
O             -1 1.19262200 5.70025100 -3.88317100 L
Zn             -1 4.68137800 5.13194300 1.91591700 L H 79
O             -1 4.70494800 3.14048300 1.91642900 H
Zn             -1 2.30199400 5.10318700 -0.29656400 L
O             -1 2.32558400 3.11173000 -0.29604000 L
Zn             -1 3.02820200 5.11095800 -3.46365800 L
O             -1 3.05178800 3.11949800 -3.46313700 L
Zn             0 2.81733000 2.60402200 1.66814400 H
O             -1 2.90745400 0.51611000 1.49776800 H
Zn             -1 3.61009600 2.51533700 -1.66975300 L
O             -1 3.63368200 0.52387700 -1.66923200 L
Zn             -1 1.23068400 2.48657700 -3.88233000 L
O             -1 1.25427100 0.49511600 -3.88180900 L
Zn             -1 4.74302600 -0.07318900 1.91728100 H
O             -1 4.76661300 -2.06464900 1.91780000 L H 90
Zn             -1 2.36364500 -0.10195000 -0.29520100 L H 85
O             -1 2.38723100 -2.09340900 -0.29468000 L
Zn             -1 3.08985100 -0.09417600 -3.46229600 L
O             -1 3.11343800 -2.08563700 -3.46177500 L
Zn             -1 2.94550800 -2.69747000 1.49860700 L
O             -1 2.96909400 -4.68893100 1.49912800 L
Zn             -1 3.67174300 -2.68969800 -1.66839100 L
O             -1 3.69533000 -4.68115800 -1.66787000 L
Zn             -1 1.29233200 -2.71845800 -3.88096800 L
O             -1 1.31591900 -4.70991900 -3.88044700 L
Zn             -1 4.80467500 -5.27822300 1.91864100 L
Zn             -1 2.42529300 -5.30698300 -0.29384000 L
Zn             -1 3.15149900 -5.29921100 -3.46093400 L
O             -1 5.95151100 5.75777300 0.54185700 L
Zn             -1 7.78709100 5.16848000 0.96137000 L H 107
O             -1 7.81067800 3.17702000 0.96189100 H
Zn             -1 5.40770900 5.13972000 -1.25111100 L
O             -1 5.43129600 3.14826000 -1.25059000 L H 110
Zn             -1 5.98957600 2.54409700 0.54270100 H
O             -1 6.01315900 0.55263800 0.54321900 H
Zn             -1 7.84874000 -0.03665500 0.96273200 H
O             -1 7.87232700 -2.02811500 0.96325300 L H 112
Zn             -1 5.46935800 -0.06541500 -1.24974900 L H 111
O             -1 5.49294500 -2.05687500 -1.24922800 L
Zn             -1 6.05122100 -2.66093600 0.54406000 L
O             -1 6.07480800 -4.65239700 0.54458200 L
Zn             -1 7.91038800 -5.24168900 0.96409400 L
Zn             -1 5.53100600 -5.27044900 -1.24838700 L

初始构象是经pm6优化过的，然后用oniom就出现Error termination request processed by link 9999错误，曾试过减小maxstep，没见效果。

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独孤狼

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【答案】应助回帖

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cj4566(金币+15): thanks 2011-06-23 15:41:18
gmy1990(金币+5): 2011-06-23 16:19:02

既然老出现这个错误那就仔细看看输出文件中到底是那一部分出错了吧

L9999的错误的引发一般是因为Optimization stopped.这个可以从输出文件中看到，这个产生的原因有很多，其中一个是
-- Number of steps exceeded, NStep= N （N=当前优化的步数）
另一个是-- Wrong number of Negative eigenvalues: Desired= 1 Actual= N （N=当前Hessian矩阵的本征值数，找过渡态需要该值为1，通过添加noeigentest参数可以取消该检查，虽然有时也能找到过渡态，但一般情况下这说明过渡态的初始猜测并不是很合理）还有一个是
Optimization aborted.
-- No acceptable step.
这个很明显，构象优化出错了，解决方法调构象或者更改计算方法或条件……
还有很多其他的原因，我这就不一一列举了。所以解决l9999的错误最好的方法是在你输出文件中仔细找一下到底是什么原因导致计算终止，然后对症下药盲目的加maxcyc=N opt=loose opt=gdiis等等是没什么意义的

老兄这个问题你遇到好多次了，也该系统的查一下解决方案了