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[求助]
gaussian Charge = 0 Multiplicity = 1 End of file in ZSymb. errorL101 已有2人参与
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 本人最近在做金属富勒烯的计算，遇到这个错误应该怎么解决呢？ gaussian输入文件： %mem=10GB %nprocshared=8 %chk=GdC82-OOH-2.chk #p opt ub3lyp/gen pop=nbo opt=modredundant pseudo=read ok -1 7 C -1.18791300 4.01912000 -1.04613900 C -0.58339500 4.01266000 1.29645600 C -1.61449300 3.96519600 0.31332500 C 0.18708300 3.95009600 -1.40538400 C 0.79709700 3.95180200 0.94408900 C 1.20318900 3.87716500 -0.41417800 C -1.92643100 3.32538900 -2.08519900 C -0.73097400 3.31369100 2.55853800 C 0.30197900 3.18962000 -2.65027600 C 1.50647900 3.18277400 1.96254000 C -2.85936400 3.24971300 0.63141200 C 2.38055700 3.11145600 -0.71791700 C -1.00492900 2.76719700 -3.04392800 C 0.53430300 2.74844600 2.93871800 C -3.08634300 2.65754300 -1.79026600 C -1.89572200 2.64493200 2.86061500 C -3.59103200 2.63527000 -0.42718200 C -2.99467400 2.62969900 1.90619700 C 2.49931500 2.38926200 -1.94335400 C 3.12824200 2.40713600 0.28104200 C 1.43463400 2.38635000 -2.91052400 C 2.63115200 2.39777900 1.63603000 C -1.23408800 1.47971900 -3.62071200 C 0.60114700 1.45652600 3.51668400 C -3.38736400 1.39361400 -2.43306800 C -1.85159700 1.38099600 3.55138200 C -4.28755900 1.40423000 -0.25164400 C -3.69284200 1.39768700 2.07696300 C 3.33370300 1.25027900 -1.70943500 C 3.76525900 1.25388100 -0.32296300 C 1.23606500 1.19458300 -3.65950600 C 2.82801200 1.16361600 2.34959100 C -2.45338000 0.73884900 -3.27518300 C -0.62435900 0.71776900 3.81673800 C -4.21195700 0.67147500 -1.50889300 C -3.02313100 0.65701900 3.13509800 C -4.29473700 0.70986900 0.98776500 C -0.07800800 0.74605000 -3.99092000 C 1.78689000 0.71018800 3.22834500 C 3.08108800 0.03402600 -2.44405700 C 4.32130500 0.01949600 0.44954900 C 2.06876800 0.03176500 -3.43126900 C 3.52111700 0.01417000 1.79127300 C -0.06947500 -0.70322600 -3.99737500 C 1.79672100 -0.71339000 3.22350300 C -4.28560000 -0.76420600 0.98123800 C -4.20361000 -0.70227500 -1.51506800 C -3.01469500 -0.71533000 3.12903500 C -2.44456800 -0.73206400 -3.28178100 C -0.61532300 -0.75360600 3.81013100 C 1.24989500 -1.13857000 -3.66977700 C 2.84759800 -1.14808300 2.34532700 C 3.34967700 -1.18551700 -1.71743600 C 3.79088400 -1.20578900 -0.33397400 C -4.27007900 -1.44726900 -0.26439400 C -3.67539200 -1.45444200 2.06422100 C -3.37048300 -1.40588000 -2.44561400 C -1.83448800 -1.42887900 3.53891400 C -1.21633300 -1.45463900 -3.63365800 C 0.61930400 -1.47539900 3.50440300 C 1.46159400 -2.33300300 -2.92963400 C 2.66574500 -2.37711400 1.61859300 C 2.52402800 -2.32876700 -1.95991700 C 3.16341800 -2.36738900 0.26235200 C -3.55879100 -2.66808500 -0.45082600 C -2.96237300 -2.67644500 1.88256900 C -3.05397000 -2.67181800 -1.81414300 C -1.86335800 -2.68717900 2.83697000 C -0.97168300 -2.74449900 -3.06847600 C 0.56815400 -2.76265700 2.91463800 C 2.41484700 -3.06405100 -0.74190200 C -2.81983300 -3.28325700 0.60232200 C 0.34016600 -3.15379500 -2.67777900 C 1.54627100 -3.17599100 1.93489800 C -1.88625700 -3.32294800 -2.11504000 C -0.69064400 -3.33949800 2.52942600 C 1.24887400 -3.85030600 -0.44729900 C 0.23457200 -3.92711400 -1.43995700 C 0.84502100 -3.94372100 0.90984500 C -1.56626100 -3.98070600 0.27812900 C -1.13933600 -4.01692900 -1.08194300 C -0.53493000 -4.02493500 1.26118900 Gd 1.70625700 -0.01556400 0.17617500 O 5.76478751 -0.05087478 0.56747349 O 6.66040342 -0.53877820 -0.18931075 H 6.40945315 -1.04087327 -0.96810757 41 84 f C H O 0 3-21g **** Gd 0 CEP-121G **** Gd 0 CEP-121G 输出错误行： Symbolic Z-matrix: Charge = 0 Multiplicity = 1 End of file in ZSymb. Error termination via Lnk1e in /home/users/jxnuphyoy2/g09/l101.exe at Sun Mar 3 00:44:38 2013. Job cpu time: 0 days 8 hours 2 minutes 45.6 seconds. File lengths (MBytes): RWF= 601 Int= 0 D2E= 0 Chk= 40 Scr= 请教高手这是电荷和自选多重度设错了吗？可是，整个体系是带一个负电荷，而GdC82本身自选度是7，整个体系自选度应该也是7呀？没错吧？那到底是什么问题呢？ |
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