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lyhj5287

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1567.9
帖子: 178
在线: 94.6小时
虫号: 1515550
注册: 2011-11-29
专业: 催化化学

[交流] gaussian计算中出现错误，不知道该怎么办？

输入文件
%chk=1.chk
%mem=1000MW
%nproc=32
#p opt=(cartesian,maxcyc=500) b3lyp/gen scf=(maxcycle=300,xqc) geom=connectivity

Title Card Required

0 1
C                0.00000000 0.00000000 0.00000000
C                0.00000000 0.00000000 2.06544098
C                0.24234844 0.00000000 -1.43540470
C                1.47926413 0.25224219 -2.00326194
H                2.22565695 0.47401788 -1.45864151
C                1.60807624 0.17327867 -3.37969864
H                2.44490266 0.34326075 -3.79589724
C                0.50424933 -0.15339414 -4.13541534
H                0.57963852 -0.22139496 -5.07978318
C                -0.69876443 -0.37757271 -3.52620134
H                -1.45147176 -0.59024280 -4.06442842
C                0.46359047 0.15643005 3.46660136
C                -2.93121086 -3.30917185 0.10416138
C                -1.41919942 -4.61635732 -0.42820750
C                -4.02508541 -2.56084649 0.69577907
C                -4.89921998 -3.09250095 1.62252221
H                -4.82962836 -4.00747098 1.87108316
C                -5.87574146 -2.29262348 2.19151564
H                -6.50197119 -2.65072069 2.81067152
C                -5.91525116 -0.97219579 1.83696457
H                -6.55255438 -0.39029236 2.23397991
C                -5.01908415 -0.48625419 0.89557608
H                -5.06170734 0.43249918 0.65966780
C                -0.53470135 -5.80789408 -0.43949831
C                -3.20081296 2.60014942 0.11678443
C                -1.99924073 2.73193050 0.82181103
H                -1.21063565 2.32012770 0.48577152
C                -1.94179706 3.45403960 2.00482955
H                -1.11691596 3.54790940 2.46539474
C                -3.07804404 4.03176334 2.50665217
H                -3.04123235 4.50748020 3.32816201
C                -4.27778295 3.92784393 1.82893978
H                -5.05832159 4.34158651 2.17694214
C                -4.33893259 3.21990775 0.64754726
H                -5.16558968 3.15127390 0.18559892
C                -2.29151049 2.45118979 -2.66283713
C                -2.53848024 2.14983050 -4.00319640
H                -3.25139127 1.56621283 -4.23306027
C                -1.74998677 2.69841101 -4.99960474
H                -1.93335805 2.49404648 -5.90900095
C                -0.71024778 3.52964432 -4.69023450
H                -0.16795601 3.89767249 -5.37850048
C                -0.45446675 3.83225580 -3.36413893
H                0.26546704 4.40957984 -3.13862605
C                -1.24211661 3.29555880 -2.37317213
H                -1.05931366 3.51275680 -1.46730850
C                -4.98601380 1.85528003 -2.01460154
C                -5.95255906 0.87071015 -1.95297943
H                -5.71696404 0.00232287 -1.64581423
C                -7.25929679 1.12657983 -2.33139824
H                -7.91194215 0.43748331 -2.28728427
C                -7.61368826 2.38237714 -2.77370579
H                -8.51407929 2.56747747 -3.01776464
C                -6.64849814 3.37747187 -2.86152106
H                -6.88861511 4.23797394 -3.18615353
C                -5.35073054 3.12734367 -2.48169792
H                -4.69942424 3.81749572 -2.53560438
C                -3.62322426 -1.14746633 -2.63221001
F                1.65480009 -0.40619850 3.67022125
F                0.61542229 1.44170674 3.81288150
F                -0.37359040 -0.39357687 4.33581519
F                -1.19311274 -6.93443086 -0.58106065
F                0.18490418 -5.90565407 0.65213022
F                0.32864083 -5.76796887 -1.44155083
N                -1.26600882 -0.29097398 1.76350825
N                -1.25843685 -0.28513687 0.40279359
N                0.84157461 0.18730396 1.01854914
N                -0.85636458 -0.30785542 -2.18542981
N                -1.14660459 -3.51346587 -1.13455730
N                -2.13921128 -2.67614041 -0.76169521
N                -2.50630825 -4.55673908 0.36785120
N                -4.09509317 -1.25798344 0.30492247
O                -4.16878999 -1.48070765 -3.60201316
Os             -2.63708817 -0.67190021 -1.13314194
P                -3.28386437 1.56348514 -1.40128019

1 3 1.0 66 1.0 67 1.0
2 12 1.0 65 1.0 67 1.0
3 4 1.0 68 1.0
4 5 1.0 6 1.0
5
6 7 1.0 8 1.0
7
8 9 1.0 10 1.0
9
10 11 1.0 68 1.0
11
12 59 1.0 60 1.0 61 1.0
13 15 1.0 70 1.0 71 1.0
14 24 1.0 69 1.0 71 1.0
15 16 1.0 72 1.0
16 17 1.0 18 1.0
17
18 19 1.0 20 1.0
19
20 21 1.0 22 1.0
21
22 23 1.0 72 1.0
23
24 62 1.0 63 1.0 64 1.0
25 26 1.0 34 1.0 75 1.0
26 27 1.0 28 1.0
27
28 29 1.0 30 1.0
29
30 31 1.0 32 1.0
31
32 33 1.0 34 1.0
33
34 35 1.0
35
36 37 1.0 45 1.0 75 1.0
37 38 1.0 39 1.0
38
39 40 1.0 41 1.0
40
41 42 1.0 43 1.0
42
43 44 1.0 45 1.0
44
45 46 1.0
46
47 48 1.0 56 1.0 75 1.0
48 49 1.0 50 1.0
49
50 51 1.0 52 1.0
51
52 53 1.0 54 1.0
53
54 55 1.0 56 1.0
55
56 57 1.0
57
58 73 1.0 74 1.0
59
60
61
62
63
64
65 66 1.0
66 74 1.0
67
68 74 1.0
69 70 1.0
70 74 1.0
71
72 74 1.0
73
74 75 1.0
75

C H O N P F 0
6-31+G(d)
****
Os 0
lanl2dz
****

Os 0
lanl2dz

输出文件：
Linear equations converged to 2.805D-10 2.805D-09 after 138 iterations.
Angle between quadratic step and gradient=  49.92 degrees.
   ILin= 1 X=0.000D+00 Y=-4.809382195751D+03 DE= 0.00D+00
   ILin= 2 X=1.000D+00 Y=-4.809382196036D+03 DE=-2.85D-07
Iteration 6 EE= -4809.38219603586    Delta-E=    -0.000000285061 Grad=2.328D-05
QCNR:  CnvC1=2.33D-10 CnvC2=2.33D-09
LinEq1:  Iter=  0 NonCon=    1 RMS=3.23D-08 Max=2.46D-06
LinEq1:  Iter=  1 NonCon=    1 RMS=6.07D-09 Max=6.73D-07
LinEq1:  Iter=  2 NonCon=    1 RMS=1.86D-08 Max=5.97D-06
LinEq1:  Iter=  3 NonCon=    1 RMS=2.11D-08 Max=4.06D-06
LinEq1:  Iter=  4 NonCon=    1 RMS=3.26D-08 Max=5.94D-06
LinEq1:  Iter=  5 NonCon=    1 RMS=4.38D-08 Max=4.74D-06
LinEq1:  Iter=  6 NonCon=    1 RMS=6.02D-08 Max=5.89D-06
LinEq1:  Iter=  7 NonCon=    1 RMS=6.71D-08 Max=6.59D-06
LinEq1:  Iter=  8 NonCon=    1 RMS=8.48D-08 Max=9.90D-06
LinEq1:  Iter=  9 NonCon=    1 RMS=1.14D-07 Max=1.26D-05
LinEq1:  Iter= 10 NonCon=    1 RMS=1.56D-07 Max=2.67D-05
LinEq1:  Iter= 11 NonCon=    1 RMS=2.26D-07 Max=2.53D-05
LinEq1:  Iter= 12 NonCon=    1 RMS=2.76D-07 Max=3.47D-05
LinEq1:  Iter= 13 NonCon=    1 RMS=2.22D-07 Max=2.47D-05
LinEq1:  Iter= 14 NonCon=    1 RMS=2.05D-07 Max=2.10D-05
LinEq1:  Iter= 15 NonCon=    1 RMS=1.82D-07 Max=1.98D-05
LinEq1:  Iter= 16 NonCon=    1 RMS=1.71D-07 Max=1.63D-05
LinEq1:  Iter= 17 NonCon=    1 RMS=1.48D-07 Max=1.17D-05
LinEq1:  Iter= 18 NonCon=    1 RMS=1.44D-07 Max=1.42D-05
LinEq1:  Iter= 19 NonCon=    1 RMS=1.24D-07 Max=1.09D-05
LinEq1:  Iter= 20 NonCon=    1 RMS=9.66D-08 Max=6.72D-06
LinEq1:  Iter= 21 NonCon=    1 RMS=8.41D-08 Max=7.26D-06
LinEq1:  Iter= 22 NonCon=    1 RMS=5.98D-08 Max=4.62D-06
LinEq1:  Iter= 23 NonCon=    1 RMS=4.86D-08 Max=3.65D-06
LinEq1:  Iter= 24 NonCon=    1 RMS=3.57D-08 Max=3.15D-06
LinEq1:  Iter= 25 NonCon=    1 RMS=2.36D-08 Max=2.25D-06
LinEq1:  Iter= 26 NonCon=    1 RMS=1.64D-08 Max=1.70D-06
LinEq1:  Iter= 27 NonCon=    1 RMS=1.21D-08 Max=1.37D-06
LinEq1:  Iter= 28 NonCon=    1 RMS=1.11D-08 Max=1.24D-06
LinEq1:  Iter= 29 NonCon=    1 RMS=8.38D-09 Max=1.06D-06
LinEq1:  Iter= 30 NonCon=    1 RMS=6.69D-09 Max=6.85D-07
LinEq1:  Iter= 31 NonCon=    1 RMS=4.63D-09 Max=4.83D-07
LinEq1:  Iter= 32 NonCon=    1 RMS=3.02D-09 Max=3.05D-07
LinEq1:  Iter= 33 NonCon=    1 RMS=1.84D-09 Max=1.25D-07
LinEq1:  Iter= 34 NonCon=    1 RMS=1.28D-09 Max=1.10D-07
LinEq1:  Iter= 35 NonCon=    1 RMS=8.51D-10 Max=5.02D-08
LinEq1:  Iter= 36 NonCon=    1 RMS=8.23D-10 Max=4.86D-08
LinEq1:  Iter= 37 NonCon=    1 RMS=5.64D-10 Max=2.98D-08
LinEq1:  Iter= 38 NonCon=    1 RMS=3.88D-10 Max=1.55D-08
LinEq1:  Iter= 39 NonCon=    1 RMS=4.03D-10 Max=2.23D-08
LinEq1:  Iter= 40 NonCon=    1 RMS=3.96D-10 Max=1.30D-08
LinEq1:  Iter= 41 NonCon=    1 RMS=2.66D-10 Max=1.46D-08
LinEq1:  Iter= 42 NonCon=    1 RMS=3.55D-10 Max=2.54D-08
LinEq1:  Iter= 43 NonCon=    1 RMS=5.21D-10 Max=1.79D-08
LinEq1:  Iter= 44 NonCon=    1 RMS=3.45D-10 Max=1.28D-08
LinEq1:  Iter= 45 NonCon=    1 RMS=3.60D-10 Max=1.38D-08
LinEq1:  Iter= 46 NonCon=    1 RMS=3.15D-10 Max=1.00D-08
LinEq1:  Iter= 47 NonCon=    1 RMS=2.36D-10 Max=5.92D-09
LinEq1:  Iter= 48 NonCon=    1 RMS=2.17D-10 Max=1.26D-08
LinEq1:  Iter= 49 NonCon=    1 RMS=2.43D-10 Max=6.56D-09
LinEq1:  Iter= 50 NonCon=    1 RMS=2.61D-10 Max=7.81D-09
LinEq1:  Iter= 51 NonCon=    1 RMS=2.69D-10 Max=1.10D-08
LinEq1:  Iter= 52 NonCon=    1 RMS=2.61D-10 Max=7.69D-09
LinEq1:  Iter= 53 NonCon=    1 RMS=2.34D-10 Max=1.01D-08
LinEq1:  Iter= 54 NonCon=    1 RMS=2.55D-10 Max=1.02D-08
LinEq1:  Iter= 55 NonCon=    1 RMS=2.40D-10 Max=9.93D-09
LinEq1:  Iter= 56 NonCon=    1 RMS=2.98D-10 Max=7.72D-09
LinEq1:  Iter= 57 NonCon=    1 RMS=2.63D-10 Max=1.04D-08
LinEq1:  Iter= 58 NonCon=    1 RMS=2.34D-10 Max=8.47D-09
LinEq1:  Iter= 59 NonCon=    1 RMS=2.16D-10 Max=5.96D-09
LinEq1:  Iter= 60 NonCon=    1 RMS=1.93D-10 Max=5.17D-09
LinEq1:  Iter= 61 NonCon=    1 RMS=2.95D-10 Max=1.07D-08
LinEq1:  Iter= 62 NonCon=    1 RMS=2.66D-10 Max=6.62D-09
LinEq1:  Iter= 63 NonCon=    1 RMS=2.03D-10 Max=6.43D-09
LinEq1:  Iter= 64 NonCon=    1 RMS=2.05D-10 Max=1.19D-08
LinEq1:  Iter= 65 NonCon=    1 RMS=2.45D-10 Max=6.53D-09
LinEq1:  Iter= 66 NonCon=    1 RMS=2.12D-10 Max=5.99D-09
LinEq1:  Iter= 67 NonCon=    1 RMS=1.86D-10 Max=6.85D-09
LinEq1:  Iter= 68 NonCon=    1 RMS=1.80D-10 Max=4.61D-09
LinEq1:  Iter= 69 NonCon=    1 RMS=2.07D-10 Max=9.47D-09
LinEq1:  Iter= 70 NonCon=    1 RMS=1.88D-10 Max=6.15D-09
LinEq1:  Iter= 71 NonCon=    1 RMS=2.05D-10 Max=5.49D-09
LinEq1:  Iter= 72 NonCon=    1 RMS=2.13D-10 Max=5.53D-09
LinEq1:  Iter= 73 NonCon=    1 RMS=1.76D-10 Max=5.71D-09
LinEq1:  Iter= 74 NonCon=    1 RMS=2.18D-10 Max=5.49D-09
LinEq1:  Iter= 75 NonCon=    1 RMS=2.01D-10 Max=6.27D-09
LinEq1:  Iter= 76 NonCon=    1 RMS=2.61D-10 Max=1.08D-08
LinEq1:  Iter= 77 NonCon=    1 RMS=2.52D-10 Max=6.86D-09
LinEq1:  Iter= 78 NonCon=    1 RMS=3.05D-10 Max=7.63D-09
LinEq1:  Iter= 79 NonCon=    1 RMS=2.04D-10 Max=4.93D-09
LinEq1:  Iter= 80 NonCon=    1 RMS=1.90D-10 Max=4.59D-09
LinEq1:  Iter= 81 NonCon=    1 RMS=3.02D-10 Max=9.99D-09
LinEq1:  Iter= 82 NonCon=    1 RMS=1.97D-10 Max=6.68D-09
LinEq1:  Iter= 83 NonCon=    1 RMS=2.41D-10 Max=1.29D-08
LinEq1:  Iter= 84 NonCon=    1 RMS=2.81D-10 Max=6.81D-09
LinEq1:  Iter= 85 NonCon=    1 RMS=2.10D-10 Max=6.32D-09
LinEq1:  Iter= 86 NonCon=    1 RMS=2.18D-10 Max=6.14D-09
LinEq1:  Iter= 87 NonCon=    1 RMS=2.62D-10 Max=7.36D-09
LinEq1:  Iter= 88 NonCon=    1 RMS=1.47D-10 Max=2.81D-09
LinEq1:  Iter= 89 NonCon=    1 RMS=2.08D-10 Max=5.38D-09
LinEq1:  Iter= 90 NonCon=    1 RMS=2.09D-10 Max=5.59D-09
LinEq1:  Iter= 91 NonCon=    1 RMS=2.02D-10 Max=4.65D-09
LinEq1:  Iter= 92 NonCon=    1 RMS=1.89D-10 Max=5.08D-09
LinEq1:  Iter= 93 NonCon=    1 RMS=1.79D-10 Max=5.64D-09
LinEq1:  Iter= 94 NonCon=    1 RMS=1.99D-10 Max=6.16D-09
LinEq1:  Iter= 95 NonCon=    1 RMS=2.07D-10 Max=4.47D-09
LinEq1:  Iter= 96 NonCon=    1 RMS=1.67D-10 Max=4.50D-09
LinEq1:  Iter= 97 NonCon=    1 RMS=1.44D-10 Max=3.35D-09
LinEq1:  Iter= 98 NonCon=    1 RMS=1.89D-10 Max=4.08D-09
LinEq1:  Iter= 99 NonCon=    1 RMS=2.10D-10 Max=4.03D-09
LinEq1:  Iter=100 NonCon=    1 RMS=2.15D-10 Max=4.67D-09
LinEq1:  Iter=101 NonCon=    1 RMS=1.96D-10 Max=4.66D-09
LinEq1:  Iter=102 NonCon=    1 RMS=2.32D-10 Max=6.07D-09
LinEq1:  Iter=103 NonCon=    1 RMS=2.03D-10 Max=4.79D-09

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