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[交流] 【求助】G09分层计算l301错误，急求解决办法

我用G09分层计算，但是总是出现下面这种错误，我都无语了，希望高人指点一下
错误内容是：
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max    0.017656750 RMS    0.003826920
Search for a local minimum.
Step number 1 out of a maximum of  252
All quantities printed in internal units (Hartrees-Bohrs-Radians)
NRF ne Abs NRFX
Error termination via Lnk1e in /home/g09/l103.exe at Mon Apr 11 15:50:48 2011.
Job cpu time:  0 days 22 hours 53 minutes 58.7 seconds.
File lengths (MBytes):  RWF= 279 Int=    0 D2E=    0 Chk=    35 Scr=    1
输出文件是：
#p opt freq oniom(b3lyp/genecp:uff) geom=connectivity iop(1/8=6,1/11=1) scfcyc=999 optcyc=600

Title Card Required

0 2 0 2 0 2 0 2
Si             0 4.826763 -5.900628 -2.094302 H
Si             -1 2.350351 -7.444761 -3.490840 L
Si             -1 -0.482548 -6.519942 -4.298491 L
Si             -1 -2.193324 -9.002484 -3.564459 L
Si             -1 -0.320889  -11.224320 -2.412936 L
Si             -1 2.032728 -9.596773 -1.242073 L
O             -1 3.415275 -6.377485 -3.000079 L H       1 0.0000
O             -1 1.049899 -6.655831 -3.947232 L
O             -1 -1.193622 -7.939947 -4.195931 L
O             -1 -1.361687  -10.099650 -2.802719 L
O             -1 0.867782  -10.630600 -1.537597 L
O             -1 2.003857 -8.439883 -2.310050 L
H             -1 2.868864 -8.207575 -4.635629 L
H             -1 0.235440  -11.815623 -3.638336 L
H             -1 -9.771125 5.126389 1.741271 L
H             -1 5.694612 -6.971369 -2.125823 L H       1 0.0000
H             -1  -12.271502 1.578629 2.695898 L
H             -1 3.321991  -10.303016 -1.228542 L
H             -1 -0.996932  -12.236059 -1.588259 L
H             -1 9.951032 3.619481 -6.126198 L
Si             -1 -8.885882 -2.700875 5.893019 L
Si             -1 -9.335826 0.219357 4.962658 L
Si             -1  -10.830949 1.352277 2.509131 L
Si             -1 -9.094049 3.822669 1.794816 L
Si             -1 -6.733907 4.032124 3.831875 L
Si             -1 -6.342347 1.099367 4.729079 L
O             -1 -9.367120 -1.339690 5.250470 L
O             -1  -10.287119 0.500634 3.722222 L
O             -1  -10.073419 2.750227 2.441402 L
O             -1 -7.777714 3.898572 2.651490 L
O             -1 -6.175738 2.608005 4.272373 L
O             -1 -7.855343 0.675508 4.635543 L
H             -1 -9.833721 0.972006 6.122909 L
H             -1 -7.385893 4.668519 4.985438 L
H             -1 -2.008283 -9.644663 -4.632204 L
H             -1 -8.056195 -2.453333 7.081107 L
H             -1 -0.611738 -6.000177 -5.667445 L
H             -1 -5.807716 0.938459 6.088966 L
O             -1 -5.485251 4.883517 3.326394 L
Si             -1 7.839000 -2.377382 3.808660 L
Si             -1 -2.153831 2.373872 -3.718978 L
Si             -1 0.380897 3.798820 -2.694652 L
Si             -1 3.141457 2.876371 -1.695057 L
Si             -1 4.851016 5.392650 -2.484485 L
Si             -1 3.034366 7.560960 -3.753026 L
Si             -1 0.562613 6.090470 -4.794665 L
Si             -1 6.249815 -0.213576 7.492512 L
Si             -1 -3.744370 4.538579 -0.036792 L
Si             -1 -0.743243 5.295200 -0.171380 L
Si             -1 1.467060 5.193486 1.982090 L
Si             -1 3.172708 7.682405 1.258076 L
Si             -1 1.924982 9.078951 -1.243882 L
Si             -1 -1.055561 8.278710 -1.059564 L
H             -1 9.182826 -2.014512 4.281268 L
O             -1 -0.706836 2.765064 -3.209929 L
O             -1 1.696525 2.955303 -2.347563 L
O             -1 3.973755 4.161957 -2.043877 L
O             -1 3.995607 6.349162 -3.416989 L
O             -1 1.838889 7.034473 -4.658590 L
O             -1 0.723011 4.821058 -3.852868 L
H             -1 7.697984 -0.037494 7.673347 L
O             -1 -2.186979 4.728083 0.157387 L
O             -1 0.191680 4.989595 1.075539 L
O             -1 2.432088 6.277985 1.330131 L
O             -1 2.511899 8.553375 0.126495 L
O             -1 0.335248 9.014626 -1.252424 L
O             -1 -0.823834 6.854205 -0.429633 L
O             -1 -0.140242 4.584775 -1.442997 L
O             -1 2.478320 8.195003 -2.415626 L
O             -1 7.892508 -2.707991 2.252605 L
O             -1 -2.100104 2.043648 -5.275100 L
O             -1 6.791042 -1.226526 4.079513 L
O             -1 -3.202079 3.524923 -3.448257 L
O             -1 5.813254 0.179327 6.019780 L
O             -1 -4.181147 4.931081 -1.509554 L
H             -1 10.420043 0.837166 1.116778 L
O             -1 0.501816 5.635378 -6.320075 L
H             -1 9.157874 2.188927 3.129370 L
O             -1 -0.747297 6.911847 -4.441102 L
H             -1 8.154517 3.381816 4.960102 L
O             -1 -1.817873 8.197394 -2.468885 L
H             -1 -7.226163 -7.204494 0.107497 L
H             -1 3.715023 8.652364 -4.464586 L
H             -1 -8.694534 -5.303814 3.229350 L
H             -1 2.298521 10.490440 -1.414925 L
Si             -1 5.843050 6.607193 0.227754 L
Si             -1 6.239806 3.788732 1.411642 L
Si             -1 7.887721 2.614675 3.734875 L
Si             -1 -2.104739 7.367313 -3.794112 L
Si             -1 6.087995 0.141173 4.455960 L
Si             -1 -3.905335 4.892367 -3.072174 L
Si             -1 -6.329349 4.740898 -4.998793 L
Si             -1 3.283689 2.816598 1.422517 L
Si             -1 7.609097 4.358444 -3.321624 L
Si             -1 7.440478 2.255081 -1.054265 L
Si             -1 9.558627 0.299782 0.053624 L
Si             -1 -0.433861 5.051874 -7.474967 L
Si             -1 7.826262 -2.176845 0.757398 L
Si             -1 -2.166348 2.574792 -6.770306 L
Si             -1 -5.151521 3.190099 -7.457147 L
O             -1 6.229838 5.344392 1.100410 L
O             -1 7.132070 3.582033 2.730125 L
H             -1 -2.804376 8.264017 -4.725369 L
O             -1 7.009064 1.351006 4.048683 L
O             -1 -2.983782 6.103974 -3.480256 L
O             -1 4.699126 0.252082 3.697732 L H    279 0.0000
O             -1 -5.294211 5.003161 -3.830483 L
O             -1 3.044653 1.378895 2.067852 L H    279 0.0000
H             -1 -6.902073 6.025744 -5.425319 L
O             -1 4.764500 3.305347 1.715694 L
O             -1 7.850568 3.313743 -2.161162 L
O             -1 8.757316 1.490879 -0.603813 L
H             -1 -1.179433 6.160976 -8.087433 L
O             -1 8.546546 -0.762671 0.670556 L
O             -1 -1.445872 3.988811 -6.856822 L
O             -1 6.338503 -2.026506 0.270660 L H    289 0.0000
O             -1 -3.653919 2.724894 -7.257210 L
H             -1 -5.296301 4.016548 -8.664121 L
O             -1 6.387570 1.234931 -1.648451 L
O             -1 6.814630 2.977162 0.200440 L
O             0 5.085836 0.015241 1.249150 H
O             -1 -5.603662 4.025570 -6.208573 L
O             -1 4.717264 7.447540 0.976109 L
O             -1 5.339358 6.193908 -1.211800 L
O             -1 6.112838 4.884799 -3.305073 L
O             -1 2.237399 3.798064 2.113938 L
O             -1 2.995440 2.755719 -0.135429 L
O             -1 3.847651 1.571951 -2.272158 L
O             -1 -7.500113 3.789919 -4.576625 L
O             -1 -6.071985 1.905839 -7.660863 L
Si             -1 -4.876914 6.034098 2.410843 L
Si             -1 -2.494923 7.608244 3.613960 L
Si             -1 0.338394 6.683818 4.421036 L
Si             -1 2.048877 9.166505 3.686576 L
Si             -1 0.176333 11.388097 2.534788 L
Si             -1 -2.177529 9.759611 1.364287 L
O             -1 -3.559569 6.540510 3.123575 L
O             -1 -1.194066 6.819410 4.069827 L
O             -1 1.049268 8.103780 4.318177 L
O             -1 1.217138 10.263593 2.924952 L
O             -1 -1.012575 10.793598 1.659582 L
O             -1 -2.148459 8.602675 2.432067 L
H             -1 -3.013448 8.370810 4.758486 L
H             -1 -0.380201 11.979314 3.760207 L
H             -1 9.627001 -4.964047 -1.618166 L
H             -1 -5.839145 7.133551 2.249056 L
H             -1 12.127768 -1.416470 -2.572565 L
H             -1 -3.466805 10.465621 1.350593 L
H             -1  -10.094640 -3.456669 6.251653 L
H             -1 0.852373 12.399706 1.709930 L
Si             -1 8.742174 2.863660 -5.767760 L
Si             -1 9.192114 -0.056672 -4.837383 L
Si             -1 10.687392 -1.190538 -2.385222 L
Si             -1 8.949813 -3.660520 -1.671680 L
Si             -1 6.590273 -3.869921 -3.707638 L
Si             -1 6.199229 -0.936824 -4.604495 L
O             -1 9.223402 1.502277 -5.125177 L
O             -1 10.142641 -0.339378 -3.598427 L
O             -1 9.928588 -2.587986 -2.318480 L
O             -1 7.633055 -3.736895 -2.527663 L
O             -1 6.032120 -2.445489 -4.148084 L
O             -1 7.712204 -0.513441 -4.510778 L
H             -1 9.690005 -0.809419 -5.997620 L
H             -1 7.242347 -4.506598 -4.861054 L
H             -1 2.862855 9.762181 4.756005 L
H             -1 7.912692 2.616221 -6.955766 L
H             -1 0.467789 6.164155 5.790070 L
H             -1 5.664925 -0.775326 -5.964381 L
O             -1 5.341135 -4.720945 -3.202517 L H    1 0.0000
Si             -1 -7.982567 2.538892 -3.684306 L
Si             -1 -3.284785 -2.714048 1.818869 L
Si             -1 -4.994451 -5.230521 2.607721 L
Si             -1 -3.177907 -7.398974 3.875984 L
Si             -1 -0.706263 -5.928594 4.918148 L
Si             -1 -6.392285 0.375004 -7.368352 L
Si             -1 -1.611112 -5.029601 -1.859447 L
Si             -1 -3.317458 -7.518471 -1.135944 L
Si             -1 -2.070058 -8.915625 1.365916 L
Si             -1 0.910954 -8.115984 1.181795 L
H             -1 -9.326293 2.175982 -4.157110 L
O             -1 -1.839964 -2.793205 2.471818 L H    278 0.0000
O             -1 -4.117292 -3.999806 2.167213 L
O             -1 -4.139147 -6.187144 3.540143 L
O             -1 -1.982544 -6.872761 4.781695 L
O             -1 -0.866684 -4.659708 3.976844 L H    278 0.0000
H             -1 -7.840568 0.198628 -7.549137 L
O             -1 -2.576642 -6.114143 -1.207883 L
O             -1 -2.657058 -8.389618 -0.004331 L
O             -1 -0.480036 -8.851529 1.374393 L
O             -1 0.679533 -6.691377 0.551948 L H    290 0.0000
O             0 0.111511 -4.603166 1.675217 H
O             -1 -2.623504 -8.031774 2.537675 L
O             -1 -8.036085 2.869302 -2.128218 L
O             -1 -6.934309 1.388056 -3.954962 L
O             -1 -5.955641 -0.018300 -5.895555 L
O             -1 -0.645487 -5.474011 6.443543 L
H             -1  -10.562607 -0.675635 -0.992635 L
O             -1 0.603747 -6.750059 4.564700 L
H             -1 -9.299851 -2.027622 -3.004585 L
O             -1 1.673058 -8.034856 2.591148 L
H             -1 -8.296004 -3.220781 -4.834973 L
H             -1 -3.858470 -8.490548 4.587166 L
H             -1 7.082048 7.369108 0.014619 L
H             -1 -2.443791  -10.326942 1.536727 L
H             -1 8.551874 5.465395 -3.105521 L
Si             -1 -5.987182 -6.442842 -0.105389 L
Si             -1 -6.383523 -3.624074 -1.289131 L
Si             -1 1.961102 -7.205242 3.917561 L
Si             -1 -8.029697 -2.453325 -3.609795 L
Si             0 3.597844 -4.470794 3.662115 H
Si             -1 -6.231151 0.020566 -4.331341 L
Si             -1 6.186278 -4.579492 5.123264 L
Si             -1 -3.806641 0.171963 -2.404408 L
Si             -1 -3.426384 -2.653518 -1.297619 L
Si             -1 -7.752241 -4.196460 3.445896 L
Si             -1 -7.582931 -2.093364 1.178376 L
Si             -1 0.289976 -4.890730 7.598875 L
Si             -1 -9.701604 -0.138480 0.070860 L
Si             0 1.942094 -2.292309 6.874847 H
Si             -1 -7.970038 2.338169 -0.633010 L
Si             -1 5.008754 -3.028529 7.582095 L
Si             -1 -4.984845 1.723288 0.053352 L
Si             -1 -5.220174 -0.381459 2.305113 L
O             -1 -6.373859 -5.179817 -0.977881 L
H             -1 2.660729 -8.102174 4.848655 L
O             -1 -7.274242 -3.420605 -2.604648 L
O             -1 2.840152 -5.941735 3.604083 L H    210 0.0000
O             -1 -7.151138 -1.189666 -3.923701 L
O             -1 5.151040 -4.841704 3.955249 L H    210 0.0000
O             -1 -4.841879 -0.090280 -3.572621 L
H             -1 6.759007 -5.864222 5.549873 L
O             -1 -3.187410 -1.217193 -1.943333 L
O             -1 -4.907930 -3.140995 -1.593129 L
O             -1 -7.993320 -3.151943 2.285057 L
H             -1 1.035348 -5.999853 8.211144 L
O             -1 -8.901100 -1.329754 0.728840 L
O             -1 1.301962 -3.828206 6.982341 L H    219 0.0000
O             -1 -8.690712 0.924175 -0.546400 L
O             -1 3.510169 -2.565087 7.382862 L H    219 0.0000
O             -1 -6.482586 2.187679 -0.146043 L
H             -1 5.153537 -3.854945 8.789265 L
O             -1 -4.827819 0.828964 1.360581 L
O             -1 -6.530324 -1.073130 1.773564 L
O             -1 -6.958355 -2.812698 -0.077895 L
O             -1 5.460800 -3.863963 6.333717 L
O             -1 -4.532809 0.887688 -1.194794 L
O             -1 -4.861807 -7.283431 -0.854109 L
O             -1 -5.483694 -6.029730 1.334294 L
O             -1 -6.255669 -4.722534 3.429905 L
O             -1 -2.379904 -3.635240 -1.988694 L
O             -1 -3.138343 -2.592892 0.259358 L
O             -1 -3.991492 -1.409887 2.396118 L
O             -1 7.356949 -3.628394 4.701178 L
O             -1 -2.636072 1.122985 -2.826381 L
O             -1 5.929531 -1.744134 7.785481 L
O             -1 -4.064664 3.007858 0.256409 L
H             -1 -5.653710 -0.487706 -8.301611 L
O             -1 1.831048 -8.998499 0.223096 L
O             -1 -1.173710 -5.443162 -3.339552 L
O             -1 -3.202331 -8.305363 -2.529732 L
O             -1 -8.012866 -3.520972 4.855356 L
O             -1 -5.451932 0.173559 3.782941 L
H             -1 -0.605172 -4.275951 8.589581 L
O             -1  -10.674589 0.530066 1.147043 L
H             -1 1.344284 -1.421354 7.741042 L H    219 0.0000
O             -1 -8.710840 3.422288 0.289614 L
H             -1 5.511259 0.649526 8.425705 L
O             -1 -4.540490 5.468816 0.969189 L
O             -1 -1.975656 9.161225 -0.100865 L
O             -1 1.029560 5.607152 3.462180 L
O             -1 3.057973 8.469081 2.651899 L
O             -1 7.869148 3.683542 -4.730164 L
O             -1 5.309111 -0.011131 -3.658340 L
O             -1 10.531442 -0.368131 -1.023066 L
H             -1 0.461284 4.436980 -8.465756 L
O             -1 8.566868 -3.260892 -0.165441 L
H             -1 -1.487601 1.581833 -7.615504 L
Si             0 -0.396859 -3.655487 2.775141 H
Si             0 3.950583 -0.016359 2.335036 H
Si             0 2.079409 -2.086511 4.003745 H
O             0 0.724202 -2.607279 3.311875 H
O             0 2.836947 -1.224789 2.793515 H
O             0 1.778126 -1.400478 5.429259 H
O             0 2.984004 -3.313879 4.599826 H
Si             -1 5.077344 0.543791 -2.180495 L
O             -1 4.684296 -0.666532 -1.236177 L H    289 0.0000
O             -1 -0.335757 -4.826185 -0.952716 L H    290 0.0000
Al             0 3.708569 -4.086477 0.436132 H
Si             0 5.010999 -1.176802 0.227254 H
Si             0 0.689746 -5.091633 0.313003 H
O             0 3.777926 -2.260955 0.359322 H
O             0 2.055421 -4.339080 -0.061805 H
O             0 4.523101 -5.142310 -0.651726 H
O             0 3.700836 -3.988501 2.143298 H
Pd             0 1.154735 -1.154232 0.965664 H
Pd             0 1.363924 -1.609547 -1.639070 H
Pd             0 -0.670916 0.812201 0.665642 H
Pd             0 -1.047173 -1.576836 -0.539287 H
Pd             0 1.629503 0.879285 -0.746734 H
Pd             0 0.622586 -0.533448 -3.851133 H
Pd             0 -0.708441 0.619418 -1.981647 H

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【原创】GAUSSION计算常见错误及解决方案已经有32人回复

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1楼2011-04-12 10:02:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

foreverpanda

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你的错误，我最近在计算中也出现，我是新手，帮不上你，只好帮你顶顶帖子了

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6楼2011-04-13 20:18:03

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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zhongrl898

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cysqxr(金币+5):谢谢参与

1 检查一下结构是否合理，另外可以换成直角坐标试试，且要注重取消对称性限制，祝好运！
2 “geom=connectivity”去掉试一试
3 “O -1 3.415275 -6.377485 -3.000079 L H 1 0.0000”这是O氧原子既属于第一层（L）又属于第二层吗，不知道这是否合理
4 个人观点，重在参与