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zh7096457

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1321.4
散金: 425
红花: 1
帖子: 191
在线: 350.2小时
虫号: 1789889
注册: 2012-05-02
性别: GG
专业: 有机分子功能材料化学

[求助] 求助输入文件错误已有1人参与

%chk=ASY-PcFe-01.chk
%mem=200MW
%nproc=4
# opt wB97xd/SDD geom=connectivity

Title Card Required

0 1
C
C                1             B1
C                2             B2 1             A1
N                3             B3 2             A2 1             D1
C                4             B4 3             A3 2             D2
C                5             B5 4             A4 3             D3
C                6             B6 5             A5 4             D4
C                7             B7 6             A6 5             D5
N                8             B8 7             A7 6             D6
C                9             B9 8             A8 7             D7
N                8          B10 7             A9 6             D8
C                10          B11 9          A10 8             D9
C                12          B12 10          A11 9          D10
C                13          B13 12          A12 10          D11
N                14          B14 13          A13 12          D12
C                15          B15 14          A14 13          D13
N                14          B16 13          A15 12          D14
C                3          B17 2          A16 1          D15
C                18          B18 3          A17 2          D16
C                19          B19 18          A18 3          D17
N                20          B20 19          A19 18          D18
C                21          B21 20          A20 19          D19
N                22          B22 21          A21 20          D20
N                16          B23 15          A22 14          D21
C                12          B24 10          A23 9          D22
C                25          B25 12          A24 10          D23
C                26          B26 25          A25 12          D24
C                27          B27 26          A26 25          D25
C                6          B28 5          A27 4          D26
C                29          B29 6          A28 5          D27
C                30          B30 29          A29 6          D28
C                7          B31 6          A30 5          D29
C                18          B32 3          A31 2          D30
C                33          B33 18          A32 3          D31
C                34          B34 33          A33 18          D32
C                19          B35 18          A34 3          D33
C                1          B36 2          A35 3          D34
C                37          B37 1          A36 2          D35
C                38          B38 37          A37 1          D36
C                2          B39 1          A38 37          D37
O                26          B40 25          A39 12          D38
C                41          B41 26          A40 25          D39
C                42          B42 41          A41 26          D40
C                43          B43 42          A42 41          D41
C                44          B44 43          A43 42          D42
C                45          B45 44          A44 43          D43
C                42          B46 41          A45 26          D44
C                45          B47 44          A46 43          D45
C                48          B48 45          A47 44          D46
C                49          B49 48          A48 45          D47
O                46          B50 45          A49 44          D48
O                50          B51 49          A50 48          D49
C                48          B52 45          A51 44          D50
H                25          B53 12          A52 10          D51
H                27          B54 26          A53 25          D52
H                28          B55 27          A54 26          D53
H                29          B56 6          A55 5          D54
H                32          B57 7          A56 6          D55
H                33          B58 18          A57 3          D56
H                36          B59 19          A58 18          D57
H                37          B60 1          A59 2          D58
H                40          B61 2          A60 1          D59
H                43          B62 42          A61 41          D60
H                44          B63 43          A62 42          D61
H                47          B64 42          A63 41          D62
H                49          B65 48          A64 45          D63
H                53          B66 48          A65 45          D64
H                53          B67 48          A66 45          D65
H                53          B68 48          A67 45          D66
C                34          B69 33          A68 18          D67
C                35          B70 34          A69 33          D68
O                70          B71 34          A70 33          D69
O                71          B72 35          A71 34          D70
O                70          B73 34          A72 33          D71
H                74          B74 70          A73 34          D72
O                71          B75 35          A74 34          D73
H                76          B76 71          A75 35          D74
C                38          B77 37          A76 1          D75
O                78          B78 38          A77 37          D76
O                78          B79 38          A78 37          D77
H                80          B80 78          A79 38          D78
C                39          B81 38          A80 37          D79
O                82          B82 39          A81 38          D80
O                82          B83 39          A82 38          D81
H                84          B84 82          A83 39          D82
C                31          B85 30          A84 29          D83
O                86          B86 31          A85 30          D84
O                86          B87 31          A86 30          D85
H                88          B88 86          A87 31          D86
C                30          B89 29          A88 6          D87
O                90          B90 30          A89 29          D88
O                90          B91 30          A90 29          D89
H                92          B92 90          A91 30          D90
Fe             15          B93 14          A92 13          D91

B1          1.40475538
B2          1.45575651
B3          1.37737059
B4          1.37654510
B5          4.60702847
B6          1.40431606
B7          1.45675828
B8          1.37879652
B9          1.37518915
B10          1.32165424
B11          4.60722541
B12          1.40436343
B13          1.45611970
B14          1.37789907
B15          1.37721880
B16          1.32283329
B17          3.67160886
B18          1.40457349
B19          1.45606642
B20          1.37510998
B21          1.37874988
B22          1.32210848
B23          1.32166372
B24          1.39315154
B25          1.39426121
B26          1.41053642
B27          1.39185409
B28          1.39203893
B29          1.39776739
B30          1.42303862
B31          1.39240968
B32          1.39261591
B33          1.39771781
B34          1.42328844
B35          1.39227396
B36          1.39265858
B37          1.39750714
B38          1.42331221
B39          1.39266073
B40          1.38214497
B41          1.37420435
B42          1.40454468
B43          1.38473112
B44          1.40950110
B45          1.40993362
B46          1.39246490
B47          1.45302832
B48          1.35808564
B49          1.45455806
B50          1.36117602
B51          1.20812746
B52          1.50546615
B53          1.08420949
B54          1.08491652
B55          1.08511945
B56          1.08422263
B57          1.08431947
B58          1.08434490
B59          1.08421970
B60          1.08432904
B61          1.08431282
B62          1.08447124
B63          1.08507671
B64          1.08316133
B65          1.08441302
B66          1.09291688
B67          1.09701097
B68          1.09702966
B69          1.49722425
B70          1.49665762
B71          1.21219478
B72          1.21270876
B73          1.35303973
B74          0.97611879
B75          1.35276856
B76          0.97607582
B77          1.49696791
B78          1.21232844
B79          1.35304441
B80          0.97609219
B81          1.49704739
B82          1.21231172
B83          1.35298053
B84          0.97611683
B85          1.49723673
B86          1.21215324
B87          1.35304976
B88          0.97613971
B89          1.49685643
B90          1.21272450
B91          1.35251346
B92          0.97608227
B93          1.95199399
A1          106.50484828
A2          109.34776596
A3          108.27346176
A4          95.39379413
A5          41.35545028
A6          106.48806295
A7          109.28770592
A8          108.31540518
A9          123.04402825
A10          95.53632330
A11          41.30523234
A12       106.48890775
A13       109.57289622
A14       108.04655029
A15       122.94144853
A16       140.62195621
A17       124.02248878
A18       106.53236977
A19       109.38603315
A20       108.29947403
A21       127.65213110
A22       127.64675943
A23       162.96935424
A24       116.93397409
A25       121.96007646
A26       120.46881465
A27       162.42986583
A28       118.45578684
A29       120.43874266
A30       121.04245929
A31       114.94799868
A32       118.44421310
A33       120.48033503
A34       121.07686512
A35       121.05201632
A36       118.43593533
A37       120.47295641
A38       121.05481043
A39       116.85716596
A40       121.46795974
A41       115.69720070
A42       119.48278957
A43       121.52640871
A44       117.40137904
A45       123.38178095
A46       124.53691119
A47       118.62173472
A48       123.26662509
A49       121.84395401
A50       126.48078624
A51       120.21313101
A52       122.34898837
A53       119.08326562
A54       121.08370547
A55       121.64611890
A56       121.64380786
A57       121.63318291
A58       121.65102350
A59       121.64976107
A60       121.64452240
A61       118.91971834
A62       119.04919834
A63       122.16212380
A64       121.75126768
A65       110.97555217
A66       111.11697025
A67       111.14519630
A68       115.38481690
A69       124.09795310
A70       124.31283148
A71       124.29383875
A72       112.66389584
A73       105.96511250
A74       112.75371833
A75       105.98781468
A76       115.39729589
A77       124.30925003
A78       112.70125591
A79       105.95988979
A80       124.02974202
A81       124.30647331
A82       112.69523698
A83       105.96192766
A84       124.03871617
A85       124.29480919
A86       112.68763832
A87       105.94580761
A88       115.34335673
A89       124.25837837
A90       112.75968573
A91       106.01472783
A92       126.02911633
D1          0.09610819
D2          -0.02818301
D3          179.85210671
D4       -179.96262593
D5          -0.10314962
D6          -0.06786132
D7          0.01456558
D8          179.82421348
D9       -179.96807946
D10       179.93082261
D11          -0.02073143
D12          0.00761569
D13          0.01147874
D14       179.96184983
D15       -179.68663438
D16       179.66932024
D17          0.15349592
D18          -0.05626705
D19          0.02070636
D20       -179.85099916
D21       179.92409825
D22       179.16249527
D23          0.94736162
D24          0.24693721
D25          -0.66691175
D26       178.90752584
D27          0.94043504
D28          2.12241839
D29       179.26165801
D30          0.34768599
D31       179.34508709
D32          2.24713588
D33       179.52399967
D34       -179.53705252
D35          -0.00289065
D36          -2.16856508
D37          1.10599363
D38       175.65258093
D39       132.56587197
D40       157.67864446
D41       177.40362548
D42          0.27512642
D43          -0.41450057
D44       -25.24879995
D45       179.73135126
D46       179.74345564
D47          -0.05470566
D48       -179.66386987
D49       -179.91171566
D50          -0.19995650
D51       -179.31556463
D52       178.96477667
D53       179.89263750
D54       -177.76714740
D55       -178.73538459
D56          0.66998353
D57       -178.62413332
D58       178.73113391
D59       178.72321227
D60          -2.48045069
D61       180.00000000
D62          2.05560782
D63       179.99680972
D64       -179.87602030
D65          59.74006919
D66       -59.44641603
D67       -174.10484367
D68       172.59699551
D69       -36.67286765
D70       148.46082498
D71       138.65781064
D72       -179.42187365
D73       -36.22941580
D74       -179.53948222
D75       174.21439531
D76          36.01722626
D77       -139.31386780
D78       179.51057715
D79       -172.76163779
D80       -147.30847342
D81          37.33064883
D82       179.50747054
D83       172.76616565
D84       147.00463119
D85       -37.59805446
D86       -179.56115463
D87       -174.25446699
D88       -35.61920913
D89       139.79597976
D90       -179.47493776
D91       179.90642992

1 2 1.5 5 1.0 37 1.5
2 3 1.0 40 1.5
3 4 1.5 23 1.5
4 5 1.5 94 1.0
5 11 1.5
6 7 1.5 10 1.0 29 1.5
7 8 1.0 32 1.5
8 9 1.5 11 2.0
9 10 1.5 94 1.0
10 17 1.5
11
12 13 1.5 16 1.0 25 1.5
13 14 1.0 28 1.5
14 15 1.5 17 2.0
15 16 1.5 94 1.0
16 24 2.0
17
18 19 1.5 22 1.0 33 1.5
19 20 1.0 36 1.5
20 21 1.5 24 1.5
21 22 1.5 94 1.0
22 23 2.0
23
24
25 26 1.5 54 1.0
26 27 1.5 41 1.0
27 28 1.5 55 1.0
28 56 1.0
29 30 1.5 57 1.0
30 31 1.5 90 1.0
31 32 1.5 86 1.0
32 58 1.0
33 34 1.5 59 1.0
34 35 1.5 70 1.0
35 36 1.5 71 1.0
36 60 1.0
37 38 1.5 61 1.0
38 39 1.5 78 1.0
39 40 1.5 82 1.0
40 62 1.0
41 42 1.0
42 43 1.5 47 1.5
43 44 2.0 63 1.0
44 45 1.5 64 1.0
45 46 1.5 48 1.0
46 47 1.5 51 1.0
47 65 1.0
48 49 2.0 53 1.0
49 50 1.0 66 1.0
50 51 1.0 52 2.0
51
52
53 67 1.0 68 1.0 69 1.0
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70 72 2.0 74 1.0
71 73 2.0 76 1.0
72
73
74 75 1.0
75
76 77 1.0
77
78 79 2.0 80 1.0
79
80 81 1.0
81
82 83 2.0 84 1.0
83
84 85 1.0
85
86 87 2.0 88 1.0
87
88 89 1.0
89
90 91 2.0 92 1.0
91
92 93 1.0
93
94

输入文件第四行老是提示错误，我应该怎么写？

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