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[求助]
求助有关贋式机组的问题,有输入输出文件
求助高手指点,第一次使用贋式机组,报错301,贴出输入文件,计算得内盐
%chk=14.chk
%mem=200MW
%nproc=1
# opt b3lyp geom=connectivity gen pseudo=cards
co-salen
1 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1
C 4 B4 3 A3 2 D2
C 5 B5 4 A4 3 D3
N 2 B6 1 A5 6 D4
N 3 B7 2 A6 1 D5
C 7 B8 2 A7 1 D6
C 8 B9 3 A8 2 D7
C 9 B10 7 A9 2 D8
C 10 B11 8 A10 3 D9
C 11 B12 9 A11 7 D10
C 13 B13 11 A12 9 D11
C 14 B14 13 A13 11 D12
C 15 B15 14 A14 13 D13
C 16 B16 15 A15 14 D14
C 12 B17 10 A16 8 D15
C 18 B18 12 A17 10 D16
C 19 B19 18 A18 12 D17
C 20 B20 19 A19 18 D18
C 21 B21 20 A20 19 D19
O 17 B22 16 A21 15 D20
O 18 B23 12 A22 10 D21
C 16 B24 15 A23 14 D22
C 25 B25 16 A24 15 D23
C 25 B26 16 A25 15 D24
C 25 B27 16 A26 15 D25
C 14 B28 13 A27 11 D26
C 29 B29 14 A28 13 D27
C 29 B30 14 A29 13 D28
C 29 B31 14 A30 13 D29
C 21 B32 20 A31 19 D30
C 33 B33 21 A32 20 D31
C 33 B34 21 A33 20 D32
C 33 B35 21 A34 20 D33
C 19 B36 18 A35 12 D34
C 37 B37 19 A36 18 D35
C 37 B38 19 A37 18 D36
C 37 B39 19 A38 18 D37
Co 23 B40 17 A39 16 D38
H 1 B41 6 A40 5 D39
H 1 B42 6 A41 5 D40
H 2 B43 1 A42 6 D41
H 3 B44 2 A43 1 D42
H 4 B45 3 A44 2 D43
H 4 B46 3 A45 2 D44
H 5 B47 4 A46 3 D45
H 5 B48 4 A47 3 D46
H 6 B49 5 A48 4 D47
H 6 B50 5 A49 4 D48
H 9 B51 7 A50 2 D49
H 10 B52 8 A51 3 D50
H 13 B53 11 A52 9 D51
H 15 B54 14 A53 13 D52
H 20 B55 19 A54 18 D53
H 22 B56 21 A55 20 D54
H 26 B57 25 A56 16 D55
H 26 B58 25 A57 16 D56
H 26 B59 25 A58 16 D57
H 27 B60 25 A59 16 D58
H 27 B61 25 A60 16 D59
H 27 B62 25 A61 16 D60
H 28 B63 25 A62 16 D61
H 28 B64 25 A63 16 D62
H 28 B65 25 A64 16 D63
H 30 B66 29 A65 14 D64
H 30 B67 29 A66 14 D65
H 30 B68 29 A67 14 D66
H 31 B69 29 A68 14 D67
H 31 B70 29 A69 14 D68
H 31 B71 29 A70 14 D69
H 32 B72 29 A71 14 D70
H 32 B73 29 A72 14 D71
H 32 B74 29 A73 14 D72
H 34 B75 33 A74 21 D73
H 34 B76 33 A75 21 D74
H 34 B77 33 A76 21 D75
H 35 B78 33 A77 21 D76
H 35 B79 33 A78 21 D77
H 35 B80 33 A79 21 D78
H 36 B81 33 A80 21 D79
H 36 B82 33 A81 21 D80
H 36 B83 33 A82 21 D81
H 38 B84 37 A83 19 D82
H 38 B85 37 A84 19 D83
H 38 B86 37 A85 19 D84
H 39 B87 37 A86 19 D85
H 39 B88 37 A87 19 D86
H 39 B89 37 A88 19 D87
H 40 B90 37 A89 19 D88
H 40 B91 37 A90 19 D89
H 40 B92 37 A91 19 D90
C 41 B93 23 A92 17 D91
O 94 B94 41 A93 23 D92
N 94 B95 41 A94 23 D93
C 96 B96 94 A95 41 D94
C 97 B97 96 A96 94 D95
C 98 B98 97 A97 96 D96
C 99 B99 98 A98 97 D97
C 96 B100 94 A99 41 D98
C 96 B101 94 A100 41 D99
H 97 B102 96 A101 94 D100
H 97 B103 96 A102 94 D101
H 98 B104 97 A103 96 D102
H 98 B105 97 A104 96 D103
H 99 B106 98 A105 97 D104
H 99 B107 98 A106 97 D105
H 100 B108 99 A107 98 D106
H 100 B109 99 A108 98 D107
H 100 B110 99 A109 98 D108
H 101 B111 96 A110 94 D109
H 101 B112 96 A111 94 D110
H 101 B113 96 A112 94 D111
H 102 B114 96 A113 94 D112
H 102 B115 96 A114 94 D113
H 102 B116 96 A115 94 D114
B1 1.53750013
B2 1.55121009
B3 1.54101784
B4 1.53447741
B5 1.53364355
B6 1.46766897
B7 1.47004460
B8 1.28417493
B9 1.30109289
B10 1.43344841
B11 1.43655327
B12 1.32986535
B13 1.31231925
B14 1.31781637
B15 1.31564021
B16 1.31613328
B17 1.31545628
B18 1.31466488
B19 1.31788321
B20 1.31386370
B21 1.30000000
B22 1.39326739
B23 1.38990073
B24 1.54446289
B25 1.54834405
B26 1.54705630
B27 1.54647842
B28 1.53549345
B29 1.54502421
B30 1.54637558
B31 1.54573197
B32 1.53511594
B33 1.54537971
B34 1.54684223
B35 1.54502678
B36 1.54488953
B37 1.54258763
B38 1.55059388
B39 1.54699628
B40 1.84369234
B41 1.11574946
B42 1.11572317
B43 1.11328829
B44 1.11593472
B45 1.11682062
B46 1.11602754
B47 1.11623218
B48 1.11673101
B49 1.11630761
B50 1.11665958
B51 1.10127032
B52 1.09343374
B53 1.09441192
B54 1.09621836
B55 1.09556092
B56 1.09926933
B57 1.11388474
B58 1.11250911
B59 1.11436196
B60 1.11405404
B61 1.11413135
B62 1.11362038
B63 1.11394581
B64 1.11453162
B65 1.11302305
B66 1.11402426
B67 1.11328444
B68 1.11395653
B69 1.11397166
B70 1.11434790
B71 1.11444391
B72 1.11397044
B73 1.11395669
B74 1.11326765
B75 1.11388790
B76 1.11318552
B77 1.11469974
B78 1.11414375
B79 1.11426214
B80 1.11425919
B81 1.11404884
B82 1.11421677
B83 1.11300111
B84 1.11390352
B85 1.10935427
B86 1.11371627
B87 1.11410740
B88 1.11439910
B89 1.11437360
B90 1.11407607
B91 1.11425794
B92 1.11201421
B93 1.95602459
B94 1.21042152
B95 1.46137410
B96 1.47289344
B97 1.54279088
B98 1.53948463
B99 1.53470426
B100 1.46097829
B101 1.46036520
B102 1.11662233
B103 1.11728937
B104 1.11482413
B105 1.11414730
B106 1.11637229
B107 1.11633993
B108 1.11477710
B109 1.11446078
B110 1.11443194
B111 1.11318410
B112 1.11513096
B113 1.11180530
B114 1.11297814
B115 1.11147047
B116 1.11485413
A1 111.13439266
A2 110.14786690
A3 112.29815283
A4 110.80311395
A5 110.14034451
A6 117.38716077
A7 129.96614578
A8 127.45135263
A9 134.01137651
A10 124.43003947
A11 120.50750488
A12 121.27483008
A13 116.34116759
A14 123.93121667
A15 117.80865522
A16 119.77801066
A17 118.68873081
A18 117.74126834
A19 124.43306330
A20 116.96727886
A21 121.07197881
A22 118.87240130
A23 117.93011769
A24 109.65525816
A25 116.37925549
A26 108.60733127
A27 119.77840912
A28 109.25406913
A29 113.99826951
A30 109.49877706
A31 120.62975364
A32 109.13937742
A33 114.11512138
A34 109.44556447
A35 121.65115877
A36 111.37560129
A37 114.24696156
A38 109.48971398
A39 118.16907737
A40 109.51362556
A41 109.46739927
A42 109.61239300
A43 107.69177166
A44 109.85120715
A45 109.12822711
A46 109.50480804
A47 109.89379980
A48 109.75649904
A49 110.02501166
A50 104.79560966
A51 114.23079480
A52 121.12501731
A53 117.87711432
A54 119.39926867
A55 120.17948277
A56 111.61497579
A57 113.62875776
A58 110.69364355
A59 111.37701913
A60 111.92953058
A61 112.39747705
A62 111.45672706
A63 110.83007423
A64 112.96415943
A65 111.36537521
A66 112.82524653
A67 110.91190027
A68 111.28443714
A69 112.02526403
A70 111.88872855
A71 111.32889322
A72 110.92250144
A73 113.05360673
A74 111.38174638
A75 112.89360795
A76 110.85656583
A77 111.36311066
A78 111.90119505
A79 112.03199737
A80 111.38033671
A81 110.86570068
A82 112.85492018
A83 111.71283843
A84 112.56971056
A85 111.08985594
A86 111.56054600
A87 112.12464571
A88 112.13396109
A89 111.49275505
A90 110.88788698
A91 113.34148568
A92 118.09789603
A93 116.11114438
A94 122.70462568
A95 108.84139757
A96 117.49900292
A97 111.45585822
A98 111.96510611
A99 108.26987637
A100 107.63751691
A101 109.46373123
A102 109.22037585
A103 110.39166657
A104 111.04688148
A105 109.53435492
A106 109.72979749
A107 110.99181735
A108 111.15022736
A109 111.17446626
A110 111.85661976
A111 111.33974267
A112 111.81627209
A113 112.14192464
A114 111.19672950
A115 111.49239531
D1 54.33920313
D2 -54.34962513
D3 56.22718897
D4 -179.16480243
D5 177.74191468
D6 -116.51584248
D7 -0.46593781
D8 26.73041405
D9 -176.27987328
D10 10.03451070
D11 178.81904787
D12 -0.33647857
D13 0.16451988
D14 0.16733335
D15 -179.40288967
D16 -173.39789865
D17 -4.43922251
D18 0.90572232
D19 2.17749834
D20 176.47991533
D21 4.31933735
D22 178.56300336
D23 56.29578379
D24 176.25901554
D25 -63.76381422
D26 -179.47609396
D27 62.14053131
D28 -177.84532646
D29 -57.80322098
D30 -179.41791112
D31 59.54121181
D32 179.21401264
D33 -60.75411750
D34 175.04654676
D35 63.04835140
D36 -177.07337697
D37 -58.52620121
D38 -114.65437118
D39 -179.79559749
D40 -63.11306677
D41 58.45506680
D42 -63.32417014
D43 -176.09481858
D44 67.03765169
D45 -64.72343091
D46 177.88682539
D47 63.76358212
D48 -178.54898547
D49 -163.47246682
D50 0.11803129
D51 2.15511574
D52 179.53056586
D53 -179.04138203
D54 177.40483504
D55 177.45297243
D56 -63.43069085
D57 57.79784813
D58 -177.14765837
D59 -58.76326290
D60 65.43771442
D61 -179.03342747
D62 -59.32555226
D63 61.32803160
D64 177.94851733
D65 -62.47762137
D66 58.21799351
D67 179.21844946
D68 -62.22892743
D69 60.44255259
D70 -178.28956894
D71 -58.49286862
D72 62.36772080
D73 177.89782263
D74 -62.63799261
D75 58.00930618
D76 -179.10784137
D77 -60.30250302
D78 62.34420398
D79 -178.27420870
D80 -58.55086464
D81 62.10707247
D82 174.26229266
D83 -67.66937510
D84 54.21587962
D85 178.35516871
D86 -63.31328639
D87 59.98153775
D88 -177.34991692
D89 -57.51041311
D90 63.41917053
D91 -170.14469820
D92 -57.09308647
D93 121.14032602
D94 -147.81023456
D95 175.21338248
D96 174.66970961
D97 177.90518208
D98 -27.58754511
D99 91.55928649
D100 -62.84015760
D101 53.28782765
D102 -65.46164649
D103 53.94894634
D104 -61.02647413
D105 56.55516714
D106 179.01708303
D107 -61.17202296
D108 59.19026014
D109 175.92469165
D110 -62.88537950
D111 58.04049776
D112 -175.81439434
D113 -56.96788262
D114 62.92525549
1 2 1.0 6 1.0 42 1.0 43 1.0
2 3 1.0 7 1.0 44 1.0
3 4 1.0 8 1.0 45 1.0
4 5 1.0 46 1.0 47 1.0
5 6 1.0 48 1.0 49 1.0
6 50 1.0 51 1.0
7 9 2.0
8 10 2.0
9 11 1.0 52 1.0
10 12 1.0 53 1.0
11 13 1.5 17 1.5
12 18 1.5 22 1.5
13 14 1.5 54 1.0
14 15 1.5 29 1.0
15 16 1.5 55 1.0
16 17 1.5 25 1.0
17 23 1.0
18 19 1.5 24 1.0
19 20 1.5 37 1.0
20 21 1.5 56 1.0
21 22 1.5 33 1.0
22 57 1.0
23 41 1.0
24 41 1.0
25 26 1.0 27 1.0 28 1.0
26 58 1.0 59 1.0 60 1.0
27 61 1.0 62 1.0 63 1.0
28 64 1.0 65 1.0 66 1.0
29 30 1.0 31 1.0 32 1.0
30 67 1.0 68 1.0 69 1.0
31 70 1.0 71 1.0 72 1.0
32 73 1.0 74 1.0 75 1.0
33 34 1.0 35 1.0 36 1.0
34 76 1.0 77 1.0 78 1.0
35 79 1.0 80 1.0 81 1.0
36 82 1.0 83 1.0 84 1.0
37 38 1.0 39 1.0 40 1.0
38 85 1.0 86 1.0 87 1.0
39 88 1.0 89 1.0 90 1.0
40 91 1.0 92 1.0 93 1.0
41 94 1.0
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94 95 2.0 96 1.0
95
96 97 1.0 101 1.0 102 1.0
97 98 1.0 103 1.0 104 1.0
98 99 1.0 105 1.0 106 1.0
99 100 1.0 107 1.0 108 1.0
100 109 1.0 110 1.0 111 1.0
101 112 1.0 113 1.0 114 1.0
102 115 1.0 116 1.0 117 1.0
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
1 2 1.0 6 1.0 42 1.0 43 1.0
2 3 1.0 7 1.0 44 1.0
3 4 1.0 8 1.0 45 1.0
4 5 1.0 46 1.0 47 1.0
5 6 1.0 48 1.0 49 1.0
6 50 1.0 51 1.0
7 9 2.0
8 10 2.0
9 11 1.0 52 1.0
10 12 1.0 53 1.0
11 13 2.0 17 1.0
12 18 2.0 22 1.0
13 14 1.0 54 1.0
14 15 2.0 29 1.0
15 16 1.0 55 1.0
16 17 2.0 25 1.0
17 23 1.0
18 19 1.0 24 1.0
19 20 2.0 37 1.0
20 21 1.0 56 1.0
21 22 2.0 33 1.0
22 57 1.0
23 41 1.0
24 41 1.0
25 26 1.0 27 1.0 28 1.0
26 58 1.0 59 1.0 60 1.0
27 61 1.0 62 1.0 63 1.0
28 64 1.0 65 1.0 66 1.0
29 30 1.0 31 1.0 32 1.0
30 67 1.0 68 1.0 69 1.0
31 70 1.0 71 1.0 72 1.0
32 73 1.0 74 1.0 75 1.0
33 34 1.0 35 1.0 36 1.0
34 76 1.0 77 1.0 78 1.0
35 79 1.0 80 1.0 81 1.0
36 82 1.0 83 1.0 84 1.0
37 38 1.0 39 1.0 40 1.0
38 85 1.0 86 1.0 87 1.0
39 88 1.0 89 1.0 90 1.0
40 91 1.0 92 1.0 93 1.0
41 94 1.0
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94 95 2.0 96 1.0
95
96 97 1.0 101 1.0 102 1.0
97 98 1.0 103 1.0 104 1.0
98 99 1.0 105 1.0 106 1.0
99 100 1.0 107 1.0 108 1.0
100 109 1.0 110 1.0 111 1.0
101 112 1.0 113 1.0 114 1.0
102 115 1.0 116 1.0 117 1.0
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
C H O N 0
6-31+G*
****
Co 0
Lanl2dz
****
Co 0
Lanl2dz
出错信息
Rotational constants (GHZ): 0.0626620 0.0422321 0.0381342
General basis read from cards: (5D, 7F)
WANTED AN INTEGER AS INPUT.
FOUND A FLOATING POINT NUMBER AS INPUT.
1 2 1.0 6 1.0 42 1.0 43 1.0
?
Error termination via Lnk1e in d:\G03W\l301.exe at Fri Mar 16 14:53:57 2018.
Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds.
File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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