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dami251

银虫 (小有名气)

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注册: 2010-11-02
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[求助] 使用MP2方法算两分子复合物单点能和频率时的link108错误

请大侠帮忙，我用MP2方法计算咪唑离子液体和芳烃的两分子复合物单点能时，出现以前没有过的报错，问题如下：
输入文件：
%Chk=mizuo-jiaben1.chk
%mem=6000MB
%nproc=4
#p  MP2/cc-pVTZ freq

[No Title]

0 1
N  0       -0.6225       -1.3289       -0.3108
C  0       -0.5303       -0.7210       -1.5492
C  0       0.5970       -1.2070       -2.1418
N  0       1.1783       -2.1011       -1.2607
C  0       0.4204       -2.1479       -0.1572
C  0       2.4739       -2.7560       -1.4336
C  0       -1.6672       -1.0687       0.7086
C  0       -3.0666       -1.4501       0.2260
C  0       -4.1145       -1.1625       1.3100
C  0       -5.5346       -1.5224       0.8633
H  0       -1.2369       0.0444       -1.8398
H  0       1.0479       -0.9730       -3.0927
H  0       0.6295       -2.7407       0.7189
H  0       2.5493       -3.5903       -0.7341
H  0       2.5487       -3.1382       -2.4536
H  0       3.2731       -2.0364       -1.2379
H  0       -1.6115       -0.0024       0.9426
H  0       -1.3800       -1.6484       1.5922
H  0       -3.0927       -2.5118       -0.0576
H  0       -3.3017       -0.8530       -0.6601
H  0       -4.0683       -0.0967       1.5665
H  0       -3.8649       -1.7182       2.2258
H  0       -6.2634       -1.2988       1.6499
H  0       -5.6200       -2.5894       0.6220
H  0       -5.8213       -0.9534       -0.0286
B  0       -1.5321       2.3385       -0.5402
F  0       -2.0777       3.5963       -0.5897
F  0       -2.4599       1.3647       -1.0425
F  0       -1.2200       1.9672       0.8017
F  0       -0.3579       2.2391       -1.3164
C  0       2.5223       1.2939       -0.4791
C  0       3.8051       0.8374       -0.7925
C  0       4.5414       0.1338       0.1667
C  0       3.9957       -0.1049       1.4302
C  0       2.7139       0.3605       1.7610
C  0       1.9818       1.0561       0.7879
H  0       1.9190       1.8378       -1.1985
H  0       4.2354       1.0388       -1.7710
H  0       5.5456       -0.2166       -0.0626
H  0       4.5786       -0.6444       2.1749
H  0       0.9822       1.4253       1.0051
C  0       2.1517       0.1519       3.1497
H  0       2.5029       0.9319       3.8380
H  0       1.0577       0.1975       3.1501
H  0       2.4600       -0.8111       3.5747

输出文件结果：
**** Warning!!: The largest alpha MO coefficient is  0.18302222D+02

Leave Link  801 at Tue Feb 28 22:30:55 2012, MaxMem=  786432000 cpu:    3.1
(Enter /home/apps/g03/l906.exe)
Frozen-core derivative calculation, NFC=  22 NFV= 0.
FulOut=F Deriv=T AODrv=T NAtomX= 45
MMem=          0  MDisk=       62 MDiskD=       62
  W3Min= 91974120 MinDsk= 282977905 NBas6D=       1115
NBas2D=    624501 NTT=    622170 LW2=    7000000
MDV= 783475645 MDiskM=       3504 NBas2p=    440478
Disk-based method using ON**2 memory for 62 occupieds at a time.
Permanent disk used for amplitudes=  7093983582 words.
Estimated scratch disk usage=122150949444 words.
IMap= 1 2 3 4 5 6 7 8 9  10  11  12  13  14  15  16  17  18  19  20
IMap=  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
IMap=  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60
IMap=  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80
IMap=  81  82  83  84
Actual scratch disk usage=121607278660 words.
Erroneous write. Write 8192 instead of 12288.
fd = 4
orig len = 12288 left = 12288
g_write
不管计算单分子和两分子都是！请问这是怎么回事呀？谢谢了！

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