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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京公网安备 11010802022153号
查看下能量变化大不大，很小的话你就提取最后一圈坐标接着算试试.
[ Last edited by gmy1990 on 2011-6-23 at 09:38 ]
试过没用，都优化300圈了还没用？
换这个基组试试LanL2MB
看能量优化曲线震荡不震荡，如果震荡，换opt=(gdiis,cartesian,maxcyc=300),如果很平缓，减小步长，iop(1/8=1)试试
好的，我试试
应该不是基组的问题吧，我用的跟文献一样的体系和基组
我之前计算的一直在震荡，加opt=gdiis的目的是消除震荡吗
，