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[求助]
计算resp电荷+结构优化出现2070在L9999的错误信息，该怎么办？
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Gaussian 09计算Resp电荷和结构优化,最终出现2070错误信息(具体错误信息见下面), 不知是什么原因,下一步该咋办? %chk=Crz-11.chk %rwf=Crz-11.rwf %Mem=1600MB %NProcShared=4 #P B3LYP/6-311G* geom=connectivity SCF=tight Test Pop=MK iop(6/33=2,6/42=6,6/50=1) opt=cartesian Crz-11 RESP 0 1 C -1.27850000 -4.37770000 0.69700000 C -0.10790000 -3.64330000 0.59350000 C -0.20400000 -2.25690000 0.53290000 C -1.45890000 -1.65860000 0.57770000 C -2.57210000 -2.47730000 0.68190000 N -2.51050000 -3.82540000 0.74270000 N -1.18810000 -5.63930000 0.75190000 N -1.21110000 1.82280000 0.39690000 N -2.54930000 1.73600000 0.47930000 C -2.77640000 0.42240000 0.55530000 C -1.58760000 -0.32900000 0.52170000 C -0.58820000 0.60860000 0.41850000 N -0.70670000 6.00940000 0.22180000 C -0.39440000 5.26150000 -0.99670000 C -0.96780000 3.84680000 -0.94680000 C -0.48930000 3.09920000 0.29380000 C -0.74930000 3.92490000 1.54990000 C -0.18350000 5.33690000 1.41160000 O 1.09830000 -4.25930000 0.55240000 C 2.13380000 -3.32000000 0.44700000 C 2.09950000 -2.38840000 1.65130000 C 1.95590000 -2.52090000 -0.80630000 C 1.34350000 -3.09650000 -1.91940000 C 1.17790000 -2.35200000 -3.08730000 C 1.62460000 -1.03180000 -3.14190000 C 2.23700000 -0.45610000 -2.02870000 C 2.40270000 -1.20070000 -0.86090000 F 0.59840000 -2.89670000 -4.14070000 Cl 3.15740000 -0.49130000 0.51100000 Cl 0.79270000 -4.72350000 -1.85200000 H 0.70310000 -1.64010000 0.45040000 H -3.56340000 -2.00190000 0.71710000 H -2.05610000 -6.22490000 0.83060000 H -0.24520000 -6.10000000 0.71870000 H -3.77950000 -0.02190000 0.63520000 H 0.49400000 0.41900000 0.36420000 H -0.27860000 6.93130000 0.13650000 H -0.82870000 5.79680000 -1.87060000 H 0.71240000 5.18720000 -1.08740000 H -2.07910000 3.90670000 -0.92760000 H -0.61880000 3.29370000 -1.84730000 H 0.60490000 2.91630000 0.20370000 H -1.84730000 3.98960000 1.72020000 H -0.24630000 3.42680000 2.40880000 H -0.46220000 5.92780000 2.31270000 H 0.92260000 5.26230000 1.31310000 H 3.11250000 -3.84900000 0.41510000 H 2.92150000 -1.64260000 1.56770000 H 2.23180000 -2.98250000 2.58320000 H 1.12080000 -1.85940000 1.68330000 H 1.49400000 -0.44460000 -4.06280000 H 2.58930000 0.58510000 -2.07180000 1 2 1.0 6 2.0 7 1.0 2 3 2.0 19 1.0 3 4 1.0 31 1.0 4 5 2.0 11 1.0 5 6 1.0 32 1.0 6 7 33 1.0 34 1.0 8 9 1.0 12 1.0 16 1.0 9 10 2.0 10 11 1.0 35 1.0 11 12 2.0 12 36 1.0 13 14 1.0 18 1.0 37 1.0 14 15 1.0 38 1.0 39 1.0 15 16 1.0 40 1.0 41 1.0 16 17 1.0 42 1.0 17 18 1.0 43 1.0 44 1.0 18 45 1.0 46 1.0 19 20 1.0 20 21 1.0 22 1.0 47 1.0 21 48 1.0 49 1.0 50 1.0 22 23 1.0 27 2.0 23 24 2.0 30 1.0 24 25 1.0 28 1.0 25 26 2.0 51 1.0 26 27 1.0 52 1.0 27 29 1.0 28 29 错误信息: Leave Link 602 at Mon Jul 08 14:11:30 2013, MaxMem= 209715200 cpu: 5.0 (Enter C:\G09W\l9999.exe) HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Mon Jul 08 14:11:30 2013. Job cpu time: 1 days 18 hours 59 minutes 38.0 seconds. File lengths (MBytes): RWF= 244 Int= 0 D2E= 0 Chk= 23 Scr= 1[ Last edited by sydtyx on 2013-7-12 at 21:36 ] |
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