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crystalzjy铜虫 (小有名气)
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[求助]
nbo算NATURAL BOND ORBITAL ANALYSIS出错
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帮忙看看 输入文件： %chk=liyang-BSS2-nbo.chk %mem=4000MB %nprocshared=8 #p pop=nboread b3lyp/6-311++g(d,p) Title Card Required 0 1 C -2.32452500 -0.59658200 1.28884200 C 0.04561700 1.38877800 -0.02198400 C -1.73051100 -0.35044100 0.03675500 N -0.37283600 0.13835400 0.00405100 C 1.49898100 1.44363800 -0.03613700 H 2.01889500 2.38995900 -0.04792700 C -2.29069900 2.56773500 -0.02297400 H -2.68213600 2.03366800 -0.88789400 H -2.71231400 3.57685100 -0.03754400 H -2.65524600 2.07056500 0.87534300 C -3.68359800 -1.17593800 -1.09051900 H -4.21044400 -1.40244900 -2.01181100 C 2.07835200 0.21345100 -0.02410300 C -1.63124900 -0.24887400 2.58305000 H -2.17064000 -0.67611000 3.42987000 H -1.58675100 0.83527900 2.73610500 H -0.60851000 -0.62603300 2.60680200 B 0.87705400 -0.82670600 -0.03239800 C -0.32436400 3.54053200 1.17333800 H -0.57892200 3.03899800 2.11032700 H -0.85247100 4.49749400 1.14974200 H 0.74630000 3.74823900 1.18130000 C 4.02622100 -1.05744500 -1.00534000 H 3.52742100 -2.01402000 -0.85510100 H 5.10761200 -1.20993500 -0.93131100 H 3.80064100 -0.72033000 -2.02104000 C 3.93070400 -0.53898700 1.45664600 H 3.63570800 0.17944300 2.22723200 H 5.01188700 -0.69244600 1.53231200 H 3.43068100 -1.48655200 1.65868600 C -0.36564600 3.44318700 -1.35311400 H 0.70360200 3.65195700 -1.40882300 H -0.89802200 4.39742700 -1.38827300 H -0.64648600 2.86769600 -2.23866000 C -1.80691600 -0.34922600 -2.52633300 H -1.80576600 -1.25364500 -3.13907800 H -0.78198200 0.01263900 -2.47618300 H -2.40983900 0.40092800 -3.05038200 C -0.75721200 2.69299100 -0.05194400 C -4.28961900 -1.42565200 0.13251300 H -5.28726700 -1.84876700 0.16925200 C 3.58117900 -0.01145500 0.04025100 C -2.39362800 -0.63780700 -1.16475900 C -3.61194200 -1.13363400 1.31282100 H -4.08284000 -1.32918500 2.27010000 C 4.37186800 1.28950800 -0.20137400 H 4.14904700 1.71959300 -1.18243200 H 5.44433900 1.07993100 -0.16611800 H 4.16215700 2.04460400 0.56175700 S 0.73325900 -2.33458500 -1.18463700 S 0.79910600 -2.44312800 0.95423500 $nbo bndidx plot file=chenpeixing-bss-NBO archive file=chenpeixing-bss-NBO $end 输出文件： NATURAL BOND ORBITAL ANALYSIS: A bond orbital with an occupancy of 2.16741 electrons was found! Please check you input data. Leave Link 607 at Sat Sep 19 01:29:58 2015, MaxMem= 524288000 cpu: 187.8 (Enter /THL4/home/nkjyzhang/g09/l9999.exe) |
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