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[求助]
请教Atoms too close错误
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ONIOM计算时，出现下面错误，麻烦高手指点一下啊。 输出文件： Small interatomic distances encountered: 2 1 NaN Atoms too close. Error termination via Lnk1e in /pkg/suse11/gaussian/g09/l202.exe at Sat Jul 9 04:48:26 2011. 输入文件： %chk=ONIOM-THMA-5.chk %mem=2000MB %nprocs=6 #p opt=(cartesian,maxcyc=600) geom=nocrowd iop(5/13=1) oniom(b3lyp/lanl2dz:pm6) test ZnO (-1 0 0) 0 1 0 1 0 1 O -1 4.68990000 1.62460000 4.59430000 L O -1 7.50390000 0.00000000 4.59430000 L Zn -1 6.56590000 1.62460000 5.20540000 L O -1 6.56590000 1.62460000 7.19700000 L Zn -1 4.68990000 1.62460000 7.80820000 L O -1 4.68990000 1.62460000 9.79980000 L Zn -1 7.50390000 0.00000000 7.80820000 L O -1 7.50390000 0.00000000 9.79980000 L Zn -1 6.56590000 1.62460000 10.41090000 L O -1 6.56590000 1.62460000 12.40250000 L Zn -1 4.68990000 1.62460000 13.01360000 L O -1 4.68990000 1.62460000 15.00520000 L Zn -1 7.50390000 0.00000000 13.01360000 L O -1 7.50390000 0.00000000 15.00520000 L Zn -1 6.56590000 1.62460000 15.61630000 L O -1 1.87600000 3.24930000 4.59430000 L O -1 4.68990000 4.87390000 4.59430000 L O -1 7.50390000 3.24930000 4.59430000 L Zn -1 0.93800000 4.87390000 5.20540000 L H 20 O -1 0.93800000 4.87390000 7.19700000 H Zn -1 3.75190000 3.24930000 5.20540000 L O -1 3.75190000 3.24930000 7.19700000 L Zn -1 6.56590000 4.87390000 5.20540000 L O -1 6.56590000 4.87390000 7.19700000 L Zn -1 1.87600000 3.24930000 7.80820000 L H 20 O -1 1.87600000 3.24930000 9.79980000 L H 31 Zn -1 4.68990000 4.87390000 7.80820000 L O -1 4.68990000 4.87390000 9.79980000 L Zn -1 7.50390000 3.24930000 7.80820000 L O -1 7.50390000 3.24930000 9.79980000 L Zn -1 0.93800000 4.87390000 10.41090000 H O -1 0.93800000 4.87390000 12.40250000 L H 31 Zn -1 3.75190000 3.24930000 10.41090000 L O -1 3.75190000 3.24930000 12.40250000 L Zn -1 6.56590000 4.87390000 10.41090000 L O -1 6.56590000 4.87390000 12.40250000 L Zn -1 1.87600000 3.24930000 13.01360000 L O -1 1.87600000 3.24930000 15.00520000 L Zn -1 4.68990000 4.87390000 13.01360000 L O -1 4.68990000 4.87390000 15.00520000 L Zn -1 7.50390000 3.24930000 13.01360000 L O -1 7.50390000 3.24930000 15.00520000 L Zn -1 0.93800000 4.87390000 15.61630000 L Zn -1 3.75190000 3.24930000 15.61630000 L Zn -1 6.56590000 4.87390000 15.61630000 L O -1 1.87600000 6.49850000 4.59430000 L O -1 4.68990000 8.12320000 4.59430000 L O -1 7.50390000 6.49850000 4.59430000 L Zn -1 0.93800000 8.12320000 5.20540000 L H 50 O -1 0.93800000 8.12320000 7.19700000 H Zn -1 3.75190000 6.49850000 5.20540000 L O -1 3.75190000 6.49850000 7.19700000 L H 55 Zn -1 6.56590000 8.12320000 5.20540000 L O -1 6.56590000 8.12320000 7.19700000 L Zn -1 1.87600000 6.49850000 7.80820000 H O -1 1.87600000 6.49850000 9.79980000 H Zn -1 4.68990000 8.12320000 7.80820000 L O -1 4.68990000 8.12320000 9.79980000 L Zn -1 7.50390000 6.49850000 7.80820000 L O -1 7.50390000 6.49850000 9.79980000 L Zn -1 0.93800000 8.12320000 10.41090000 H O -1 0.93800000 8.12320000 12.40250000 L H 61 Zn -1 3.75190000 6.49850000 10.41090000 L H 56 O -1 3.75190000 6.49850000 12.40250000 L Zn -1 6.56590000 8.12320000 10.41090000 L O -1 6.56590000 8.12320000 12.40250000 L Zn -1 1.87600000 6.49850000 13.01360000 L O -1 1.87600000 6.49850000 15.00520000 L Zn -1 4.68990000 8.12320000 13.01360000 L O -1 4.68990000 8.12320000 15.00520000 L Zn -1 7.50390000 6.49850000 13.01360000 L O -1 7.50390000 6.49850000 15.00520000 L Zn -1 0.93800000 8.12320000 15.61630000 L Zn -1 3.75190000 6.49850000 15.61630000 L Zn -1 6.56590000 8.12320000 15.61630000 L O -1 1.87600000 9.74780000 4.59430000 L O -1 4.68990000 11.37240000 4.59430000 L O -1 7.50390000 9.74780000 4.59430000 L Zn -1 0.93800000 11.37240000 5.20540000 L H 80 O -1 0.93800000 11.37240000 7.19700000 H Zn -1 3.75190000 9.74780000 5.20540000 L O -1 3.75190000 9.74780000 7.19700000 L H 85 Zn -1 6.56590000 11.37240000 5.20540000 L O -1 6.56590000 11.37240000 7.19700000 L Zn -1 1.87600000 9.74780000 7.80820000 H O -1 1.87600000 9.74780000 9.79980000 H Zn -1 4.68990000 11.37240000 7.80820000 L O -1 4.68990000 11.37240000 9.79980000 L Zn -1 7.50390000 9.74780000 7.80820000 L O -1 7.50390000 9.74780000 9.79980000 L Zn -1 0.93800000 11.37240000 10.41090000 H O -1 0.93800000 11.37240000 12.40250000 L H 91 Zn -1 3.75190000 9.74780000 10.41090000 L H 86 O -1 3.75190000 9.74780000 12.40250000 L Zn -1 6.56590000 11.37240000 10.41090000 L O -1 6.56590000 11.37240000 12.40250000 L Zn -1 1.87600000 9.74780000 13.01360000 L O -1 1.87600000 9.74780000 15.00520000 L Zn -1 4.68990000 11.37240000 13.01360000 L O -1 4.68990000 11.37240000 15.00520000 L Zn -1 7.50390000 9.74780000 13.01360000 L O -1 7.50390000 9.74780000 15.00520000 L Zn -1 0.93800000 11.37240000 15.61630000 L Zn -1 3.75190000 9.74780000 15.61630000 L Zn -1 6.56590000 11.37240000 15.61630000 L O -1 1.87600000 12.99710000 4.59430000 L Zn -1 0.93800000 14.62170000 5.20540000 L H 108 O -1 0.93800000 14.62170000 7.19700000 H Zn -1 3.75190000 12.99710000 5.20540000 L O -1 3.75190000 12.99710000 7.19700000 L H 111 Zn -1 1.87600000 12.99710000 7.80820000 H O -1 1.87600000 12.99710000 9.79980000 H Zn -1 0.93800000 14.62170000 10.41090000 H O -1 0.93800000 14.62170000 12.40250000 L H 113 Zn -1 3.75190000 12.99710000 10.41090000 L H 112 O -1 3.75190000 12.99710000 12.40250000 L Zn -1 1.87600000 12.99710000 13.01360000 L O -1 1.87600000 12.99710000 15.00520000 L Zn -1 0.93800000 14.62170000 15.61630000 L Zn -1 3.75190000 12.99710000 15.61630000 L C 0 -3.75556586 10.58931651 10.40105206 H C 0 -3.24222364 11.31527278 9.14364709 H H 0 -3.60047457 12.32351646 9.14266835 H H 0 -2.17222541 11.31695384 9.14462487 H C 0 -3.24222364 11.31527278 11.65845703 H H 0 -3.59920409 10.81109128 12.53210797 H H 0 -2.17222371 11.31493355 11.65864558 H C 0 -5.29556586 10.58933548 10.40105206 H H 0 -5.65223842 10.08515821 9.52727293 H H 0 -5.65222028 11.59814545 10.40130736 H O 0 -3.71676264 10.63966222 7.97605851 H H 0 -3.23189012 10.94910775 7.20746102 H O 0 -3.71846274 12.66364078 11.65820528 H H 0 -3.44227576 13.10119542 12.46682551 H O 0 -5.77224041 9.91493751 11.56847175 H H 0 -6.68168499 9.64003262 11.43085687 H N 0 -3.26558268 9.20338127 10.40105206 H H 0 -2.33314560 9.17948327 10.04051082 H H 0 -3.27075869 8.84799979 11.33575908 H 麻烦大家帮忙看看，谢谢了！ |
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