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xhongxue

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注册: 2007-10-28
专业: 色谱分析

[交流] 【求助】gaussian 计算结果 link died，求助解决办法

gaussian 计算结果 link died ,
input 文件如下：

# opt freq=raman rhf/6-31+g geom=connectivity

Title Card Required

0 1
C                0.00000000 0.00000000 0.00000000
H                0.00000000 0.00000000 1.11817449
H                1.05817671 0.00000000 -0.36116300
C                -0.76563804 -1.17992150 -0.54706230
H                -0.47137992 -2.20561369 -0.33651968
C                -1.81057646 0.73590800 -1.29461153
H                -2.55387830 1.32831127 -1.82622951
N                -1.81058783 -0.73586896 -1.29453102
N                -0.76561634 1.17988831 -0.54714215
C                -1.69149889 -1.20656542 -2.68203348
C                -2.84950587 -2.08893039 -3.04425492
H                -0.72637922 -1.76046678 -2.78078367
H                -1.65083913 -0.31294806 -3.35121012
H                -2.75942706 -2.44678950 -4.09857797
H                -2.88987830 -2.98240189 -2.37480977
H                -3.81450336 -1.53482253 -2.94517280
Cl                0.46351230 2.35924950 -1.41992033
C                3.40815634 6.69483513 2.06898638
C                3.96008734 8.10591313 2.06898638
C                3.41042434 8.91045013 3.22964738
C                1.89529934 8.91111113 3.22915838
C                1.34249934 7.50049013 3.22786238
H                3.78070534 6.14920113 2.97554838
H                3.78295934 8.47560513 4.19425838
H                1.52344434 9.45771213 2.32283538
H                1.60850334 6.99476813 4.19317738
H                3.69146934 8.61154613 1.10444038
C                4.09890820 5.72385504 0.49706463
C                5.61408666 5.72207608 0.49720500
C                3.54821397 4.31201972 0.49724743
H                3.72658798 6.26919481 -0.40966109
H                5.98592593 5.28785736 1.46237521
C                4.09867255 3.50730919 -0.66251150
H                3.81679824 3.80721569 1.46232891
C                5.61374270 3.50603896 -0.66391161
H                3.72567985 3.94150052 -1.62730396
H                5.98709580 2.95869695 0.24127904
O                3.95615874 6.17829045 1.36629514
O                1.89305034 6.69483513 2.06898638
O                6.16515356 4.91711040 -0.66206275
C                -0.19415977 7.54865687 3.13865068
H                -0.58624179 6.55489818 3.19877860
H                -0.58018442 8.13389919 3.94696768
C                6.13147431 7.17003106 0.41155219
H                5.38449040 7.78963194 -0.03901387
H                6.34767312 7.53032803 1.39559699
O                -0.58115736 8.13934424 1.89517921
H                -1.52424369 8.31847162 1.90525612
O                1.41650549 9.61201369 4.37998071
O                3.89013494 10.25526332 3.15055738
H                4.39799747 10.46121151 3.93875849
O                5.38718854 8.06254764 2.14899648
H                5.71952638 8.92300336 2.41501811
O                7.32127257 7.20497699 -0.38094948
H                7.74337219 8.06214229 -0.28767803
O                6.09114827 2.80676232 -1.81629873
O                3.61874864 2.16261554 -0.58268644
H                3.20697320 1.91938170 -1.41507955
O                2.12110995 4.35409763 0.41660285
H                1.76912944 3.46475623 0.49895323
C                1.42908512 11.01845254 4.12177240
H                0.52873559 11.45808374 4.49726558
H                2.27254207 11.46275228 4.60765110
H                1.49539043 11.18689146 3.06719574
C                6.60483121 1.53174510 -1.42214021
H                5.93467267 0.76221857 -1.74403531
H                7.56434045 1.37965950 -1.87059532
H                6.69984449 1.49932379 -0.35686028

1 2 1.0 3 1.0 4 1.0 9 1.0
2
3
4 5 1.0 8 1.5
5
6 7 1.0 8 1.0 9 1.5
7
8 10 1.0
9
10 11 1.0 12 1.0 13 1.0
11 14 1.0 15 1.0 16 1.0
12
13
14
15
16
17
18 19 1.0 23 1.0 28 1.0 39 1.0
19 20 1.0 27 1.0 52 1.0
20 21 1.0 24 1.0 50 1.0
21 22 1.0 25 1.0 49 1.0
22 26 1.0 39 1.0 41 1.0
23
24
25
26
27
28 29 1.0 30 1.0 31 1.0
29 32 1.0 40 1.0 44 1.0
30 33 1.0 34 1.0 59 1.0
31
32
33 35 1.0 36 1.0 57 1.0
34
35 37 1.0 40 1.0 56 1.0
36
37
38
39
40
41 42 1.0 43 1.0 47 1.0
42
43
44 45 1.0 46 1.0 54 1.0
45
46
47 48 1.0
48
49 61 1.0
50 51 1.0
51
52 53 1.0
53
54 55 1.0
55
56 65 1.0
57 58 1.0
58
59 60 1.0
60
61 62 1.0 63 1.0 64 1.0
62
63
64
65 66 1.0 67 1.0 68 1.0
66
67
68

%kJob L301 or %kJob L302

经过2个星期计算pc机上，出现link died，我抄了最后的计算终止部分：
dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    67072 FType=2 FMxFil=10000

Number          0
Base       20480
End       67072
End1       67072
Wr Pntr    20480
Rd Pntr    20480
Length    46592
Error termination in NtrErr:
NtrErr called from FIOCnC.

补充：我用gaussian view看了chk文件，可以查看charge和surfaces这两项，其他看不了
请高手指导，谢谢

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