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迟小二儿

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 552
帖子: 18
在线: 21小时
虫号: 2362279
注册: 2013-03-20
性别: MM
专业: 光学

[求助] gaussian计算的out文件出错

gaussian09计算结果out文件出现这样的错误80 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization:  ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 320 roots to seek: 80 dimension of matrix: 506160
Iteration    1 Dimension 80 NMult 80
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass=  10 NMax=    8.
CISAX will form    8 AO SS matrices at one time.
NMat=    8 NSing=    8.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    0 IOpCl=  0
      NMat0= 8 NMatS0= 8 NMatT0= 0 NMatD0= 8 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
CoulSu:  requested number of processors reduced to: 2 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
NMat=    8 NSing=    8.
CoulSu:  requested number of processors reduced to: 2 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
NMat=    8 NSing=    8.
CoulSu:  requested number of processors reduced to: 2 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
是什么原因？如何解决？求帮助
输入文件%chk=PFPFP.chk
%mem=125MW
%nproc=8
#p td=(nstates=20) rb3lyp/6-311g(d,p) geom=connectivity test

PFPFP

0 1
C                13.22739903 -7.19780042 -5.04774818
C                12.85790819 -8.51327352 -5.32735826
C                13.68166442 -9.59134589 -4.96566446
C                14.87500606 -9.31721143 -4.27332204
C                15.25561259 -8.00177612 -3.99848222
C                14.44083122 -6.92946839 -4.40518818
S                16.83150129 -7.74639921 -3.13573474
C                16.91127871 -5.93735507 -3.01642828
C                15.92099692 -5.09145315 -3.55199268
N                14.78131451 -5.58783671 -4.19494763
C                17.97982478 -5.38687460 -2.30661119
C                18.06504957 -4.00193787 -2.13796123
C                17.12455598 -3.14014153 -2.69336994
C                16.04365244 -3.70384241 -3.42538111
C                12.22618830  -11.42408896 -6.10656580
C                13.26607620  -10.93439728 -5.38793115
C                19.33182417 -3.44403927 -1.56381504
C                20.41190922 -4.15689748 -1.20154612
C                29.33088139 6.29645707 0.52765716
C                28.69469511 5.05338972 0.47227480
C                29.36410999 3.87748547 0.84074540
C                30.70069231 3.98783481 1.27219252
C                31.34557007 5.22421724 1.32549324
C                30.66179642 6.39470209 0.94663095
S                33.06830495 5.25033436 1.89935676
C                33.49422839 7.01070517 1.78189151
C                32.57333853 7.98574860 1.34906429
N                31.26051743 7.66290019 0.97081996
C                34.79083064 7.38734390 2.13488082
C                35.17833438 8.73205443 2.06670603
C                34.26772794 9.69978142 1.65076580
C                32.96831358 9.32633994 1.28574584
C                9.49735239  -28.93454119  -11.31532132
C                9.89777873  -30.27459682  -11.27272037
C                11.06965046  -30.62630215  -10.60689282
C                11.84610017  -29.64268621 -9.98068750
C                11.45219655  -28.30334235  -10.01592544
C                10.26848144  -27.94720105  -10.69107576
S                12.50718993  -27.08106612 -9.17998801
C                11.57602596  -25.53712992 -9.40658605
C                10.38812340  -25.49270292  -10.16222366
N                9.81426346  -26.62395090  -10.75516986
C                12.05296891  -24.37635989 -8.79404427
C                11.36375302  -23.15218119 -8.90869716
C                10.23103087  -23.11246962 -9.73214071
C                9.73305752  -24.27113873  -10.33468677
C                27.44980877 2.40672584 0.42635711
C                11.11604954  -20.85801622 -8.41060895
C                11.86459045  -21.96261219 -8.19358811
C                28.74886810 2.54322424 0.78651162
C                12.55630941  -19.38137828 -7.10091960
C                11.37137398  -19.52250987 -7.84956993
C                10.56458234  -18.39635931 -8.10179718
C                10.96084367  -17.15252075 -7.61105233
C                12.15120747  -17.04963145 -6.88163581
C                12.95709686  -18.14794799 -6.59342818
C                10.28307134  -15.81134337 -7.80975359
C                11.29062133  -14.92439801 -7.10880448
C                12.36063444  -15.64688541 -6.56853087
C                11.26154700  -13.54058035 -6.96298042
C                12.30753678  -12.88314200 -6.27927907
C                13.36606874  -13.64831078 -5.75156925
C                13.41003726  -15.03481097 -5.89094696
C                22.68306277 -4.05183669 -0.72146640
C                21.49092524 -3.30548924 -0.68354302
C                21.52303467 -1.91395182 -0.88019934
C                22.72012570 -1.23284012 -0.68055588
C                23.86413036 -1.94138226 -0.29162792
C                23.87239623 -3.32542551 -0.14125026
C                22.95663433 0.25408958 -0.81186953
C                24.40002098 0.29379644 -0.36730750
C                24.92628633 -0.97124808 -0.07924402
C                25.19829549 1.41909429 -0.20463743
C                26.52541374 1.27756567 0.25229298
C                27.02238923 -0.00929428 0.53442530
C                26.23067952 -1.14827480 0.37238663
H                12.56832075 -6.37040388 -5.35609065
H                11.91409338 -8.68330894 -5.87186467
H                15.54207821  -10.13395452 -3.95891701
H                14.09813148 -4.87111326 -4.54429574
H                18.71445012 -6.04093579 -1.80815611
H                17.18199770 -2.05427228 -2.50674793
H                15.26893634 -3.03393825 -3.83316468
H                11.37636580  -10.82824295 -6.47345985
H                14.05365247  -11.62893376 -5.06238949
H                19.16007672 -2.36018521 -1.53639180
H                20.48045893 -5.25743056 -1.27311699
H                28.77485180 7.20196928 0.23573000
H                27.64763529 5.01507167 0.12868183
H                31.26682140 3.09703770 1.58149113
H                30.65802936 8.46515471 0.66105739
H                35.52347009 6.63466013 2.46948311
H                36.20443517 9.02322286 2.34391156
H                34.57201406 10.75810581 1.60342424
H                32.25921023 10.09859994 0.94561854
H                8.56480027  -28.66437256  -11.83727807
H                9.28669590  -31.05034637  -11.76241629
H                11.38561670  -31.68150321  -10.57272049
H                12.77026380  -29.94177101 -9.46017355
H                8.92366653  -26.46511728  -11.28790475
H                12.96834893  -24.42328168 -8.18139069
H                9.68183022  -22.17805142 -9.92081826
H                8.81143816  -24.21526080  -10.93707031
H                26.87653775 3.31246940 0.17785350
H                10.23478224  -20.87143772 -9.07078957
H                12.74069521  -21.99264811 -7.52620498
H                29.36485680 1.66875240 1.04608416
H                13.21418466  -20.24721947 -6.91544827
H                9.65877514  -18.45929953 -8.72298779
H                13.89262621  -18.04115874 -6.02462693
H                10.19479858  -15.55104783 -8.88807501
H                9.29490529  -15.77796911 -7.29901300
H                10.41177912  -12.97885396 -7.38257596
H                14.20364918  -13.19669116 -5.20093806
H                14.24528767  -15.62229727 -5.48077084
H                22.66496594 -5.14638557 -0.58744000
H                20.60842865 -1.30305911 -0.90042199
H                24.78446755 -3.86554406 0.15164934
H                22.85170254 0.58866325 -1.86817390
H                22.29840597 0.83862397 -0.13158366
H                24.76600827 2.40840505 -0.42356543
H                28.04274976 -0.16766873 0.91379599
H                26.61309199 -2.15025450 0.62059383

1 2 1.5 6 1.5 77 1.0
2 3 1.5 78 1.0
3 4 1.5 16 1.0
4 5 1.5 79 1.0
5 6 1.5 7 1.0
6 10 1.0
7 8 1.0
8 9 1.5 11 1.5
9 10 1.0 14 1.5
10 80 1.0
11 12 1.5 81 1.0
12 13 1.5 17 1.0
13 14 1.5 82 1.0
14 83 1.0
15 16 2.0 61 1.0 84 1.0
16 85 1.0
17 18 2.0 86 1.0
18 65 1.0 87 1.0
19 20 1.5 24 1.5 88 1.0
20 21 1.5 89 1.0
21 22 1.5 50 1.0
22 23 1.5 90 1.0
23 24 1.5 25 1.0
24 28 1.0
25 26 1.0
26 27 1.5 29 1.5
27 28 1.0 32 1.5
28 91 1.0
29 30 1.5 92 1.0
30 31 1.5 93 1.0
31 32 1.5 94 1.0
32 95 1.0
33 34 1.5 38 1.5 96 1.0
34 35 1.5 97 1.0
35 36 1.5 98 1.0
36 37 1.5 99 1.0
37 38 1.5 39 1.0
38 42 1.0
39 40 1.0
40 41 1.5 43 1.5
41 42 1.0 46 1.5
42 100 1.0
43 44 1.5 101 1.0
44 45 1.5 49 1.0
45 46 1.5 102 1.0
46 103 1.0
47 50 2.0 74 1.0 104 1.0
48 49 2.0 52 1.0 105 1.0
49 106 1.0
50 107 1.0
51 52 1.5 56 1.5 108 1.0
52 53 1.5
53 54 1.5 109 1.0
54 55 1.5 57 1.0
55 56 1.5 59 1.0
56 110 1.0
57 58 1.0 111 1.0 112 1.0
58 59 1.5 60 1.5
59 63 1.5
60 61 1.5 113 1.0
61 62 1.5
62 63 1.5 114 1.0
63 115 1.0
64 65 1.5 69 1.5 116 1.0
65 66 1.5
66 67 1.5 117 1.0
67 68 1.5 70 1.0
68 69 1.5 72 1.0
69 118 1.0
70 71 1.0 119 1.0 120 1.0
71 72 1.5 73 1.5
72 76 1.5
73 74 1.5 121 1.0
74 75 1.5
75 76 1.5 122 1.0
76 123 1.0
77
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91
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123

去掉H后面的数字后提交不了

[ Last edited by 迟小二儿 on 2013-4-16 at 07:56 ]

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