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雨蝶飛銀蟲 (小有名氣)
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[求助]
在優(yōu)化結(jié)構時Error termination in NtrErr: NtrErr Called from FileIO.錯誤 已有2人參與
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Wr Pntr 4190916 40678 2050785 1986145 4681857 4682220 Rd Pntr 4190916 1009355 2050785 1992472 4681857 4682220 Length 7253 968677 3064 6327 363 482 Number 695 698 701 780 989 993 Base 2054149 4683253 4683553 6717182 2055727 2075727 End 2055727 4683553 4774162 7686844 2075727 2075927 End1 2055727 4683553 4774162 7686844 2075727 2075927 Wr Pntr 2054149 4683253 4683553 6717182 2055727 2075727 Rd Pntr 2054149 4683253 4683553 7686844 2055727 2075727 Length 1578 300 90609 969662 20000 200 Number 997 998 Base 2075927 40478 End 2076901 40678 End1 2076901 40678 Wr Pntr 2075927 40478 Rd Pntr 2075927 40678 Length 974 200 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 40448 End 65536 End1 65536 Wr Pntr 40448 Rd Pntr 40448 Length 25088 Error termination in NtrErr: NtrErr Called from FileIO. log文件的部分片段 |
銀蟲 (小有名氣)
銀蟲 (小有名氣)
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%chk=Co-mof-74.chk %mem=4GB %NProcShared=8 # B3LYP/6-311++G(d,p) OPT SCF=(MaxCycle=299) Freq=NoRaman Co-MOF-74 0 1 H -3.20040000 8.76950000 0.90180000 H 1.65040000 3.92830000 3.74440000 C -3.00720000 9.35910000 1.79420000 C 1.24830000 2.92870000 5.59850000 H 1.41480000 1.94430000 5.04830000 C 1.48570000 4.05950000 4.81050000 O 0.09060000 5.28270000 2.18500000 O 1.57080000 8.21560000 1.92890000 O -1.06930000 8.06530000 2.11470000 Co 0.40580000 7.06490000 3.09190000 H -2.33640000 11.44720000 4.96140000 C -0.48860000 9.61080000 4.63180000 H -1.03460000 10.18480000 5.45150000 C -1.63850000 9.83300000 3.73520000 C -2.52950000 10.85760000 4.06900000 C -3.66650000 11.16010000 3.30980000 H -4.35230000 11.99790000 3.66660000 C -3.89820000 10.38370000 2.12800000 H -4.66300000 10.76320000 1.37250000 C -1.87030000 9.05660000 2.55340000 O 0.29260000 8.61190000 4.37740000 O 3.36830000 8.55480000 3.19060000 O 1.72230000 6.37450000 4.46470000 H 4.35110000 10.84210000 3.90320000 C 6.67940000 11.38730000 6.35550000 H 7.69730000 11.83480000 6.60690000 C 1.51550000 5.36050000 5.32850000 C 6.10320000 11.31320000 5.04540000 H 6.60250000 11.60760000 4.32360000 C 4.78040000 10.88300000 4.90080000 C 3.98010000 10.49190000 5.98150000 O -0.17460000 10.48060000 6.44700000 O 2.73040000 10.06380000 5.71410000 Co 2.22410000 8.31010000 4.84040000 H 0.91100000 4.51570000 8.59260000 H 6.30840000 11.03710000 8.43380000 C 1.33490000 6.82590000 7.41560000 H 0.89400000 6.90410000 8.46400000 C 1.31300000 5.51530000 6.73850000 C 1.07570000 4.38440000 7.52650000 C 1.04580000 3.08350000 7.00850000 H 0.70410000 2.22180000 7.67210000 C 3.81960000 10.20250000 8.51720000 H 4.39600000 10.38280000 9.48410000 C 4.55620000 10.56610000 7.29160000 C 5.87910000 10.99630000 7.43620000 O 1.62540000 7.87010000 6.71000000 O 2.57290000 9.87820000 8.40280000 O -0.06720000 9.72790000 8.58850000 Co 1.15530000 9.80530000 6.97500000 輸入文件 |
金蟲 (小有名氣)
新蟲 (小有名氣)
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