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tiancj

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[交流] Berny optimization.最后到这个地方，跟死掉了似的。大家谁见过这个错误吗？

SCF Done:  E(UB+HF-LYP) =  -1033.76621986    A.U. after 30 cycles
         Convg  = 0.9915D-08          -V/T =  1.7861
         S**2 = 1.2768
KE= 1.315006463363D+03 PE=-7.611838112527D+03 EE= 2.720372526710D+03
Annihilation of the first spin contaminant:
S**2 before annihilation    1.2768, after    0.7789
Leave Link  502 at Fri Nov 28 17:58:35 2008, MaxMem=  655360000 cpu: 3389.1
(Enter /home/gau03/g03/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number  0.
Leave Link  701 at Fri Nov 28 17:58:35 2008, MaxMem=  655360000 cpu:    1.1
(Enter /home/gau03/g03/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link  702 at Fri Nov 28 17:58:35 2008, MaxMem=  655360000 cpu:    0.0
(Enter /home/gau03/g03/l703.exe)
Compute integral first derivatives, UseDBF=F.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link  703 at Fri Nov 28 18:00:55 2008, MaxMem=  655360000 cpu:    416.7
(Enter /home/gau03/g03/l716.exe)
Dipole       =-3.29211627D+00 2.27206858D+01-4.21019831D-01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
1       6       -0.001262691 0.002804889 -0.001448993
2       6          0.249767232 -0.017389824 0.088960078
3       6          0.471969282 0.115098691 -0.307427733
4       6          2.239633569 -0.042553505 1.011649781
5       6       -0.373201710 0.010537996 0.486181900
6       6          0.192782947 -0.005441447 0.045342091
7       1       -0.015448808 0.010151316 -0.036209701
8       1          0.008481859 -0.000511214 0.010521803
9       1       -0.015512234 0.000824933 0.022293005
10       6          0.332501095 -0.185663551 -0.139997146
11       1          0.089377667 0.001426924 0.041083309
12       6          3.910132895 0.008449479 1.774361879
13       6          1.364953077 0.172372323 -0.634190347
14       8       -3.280061017 -0.013021950 -0.037299245
15       8       -5.067949888 -0.008212003 -2.192227262
16       7       -0.070146060 -0.001641942 -0.190313570
17       6          0.038487842 0.000089888 0.030069564
18       6       -0.058004744 0.000820440 0.147122363
19       6          0.037782506 -0.000004055 -0.031970510
20       6       -0.029623270 -0.000058782 -0.100525746
21       1       -0.000620874 -0.000884981 0.029886111
22       1       -0.000067321 0.000958651 0.029579154
23       1          0.006083136 0.003016813 0.036947040
24       1          0.006019821 -0.002905419 0.037152980
25       1          0.001256976 0.000035880 -0.026970672
26       1       -0.010794012 0.013765234 -0.005626787
27       1       -0.010475997 -0.013461735 -0.005376114
28       1          0.018197484 -0.000037091 0.002843716
29       1          0.002612676 0.014127080 -0.024194465
30       1          0.002595236 -0.014240216 -0.024227302
31       1       -0.006105087 -0.000394523 0.001085595
32       6          0.028127051 0.004653350 0.027940870
33       6       -0.052632708 -0.005505775 0.004123172
34       6          0.022807635 0.003002356 0.010177849
35       6          0.056270580 -0.007250858 0.305620101
36       6       -0.023638653 -0.004944857 0.020953984
37       1          0.000255470 -0.000350027 -0.007923658
38       6          0.001111178 0.002840779 0.003405947
39       6       -0.236067009 -0.113547989 -0.101644378
40       1          0.005718602 0.001800726 -0.005171989
41       1          0.005678405 0.001870133 -0.003881158
42       1    -6862.331033538-1572.15810007810762.565460077
43       7       6862.437862580 1572.015546913***************
44       16       -0.010551349 0.059441457 -0.310924115
45       1          0.138915614 -0.001389490 0.027832984
46       1       -0.076185445 0.153875059 -0.057259511
-------------------------------------------------------------------
Cartesian Forces:  Max 10762.565460077 RMS  1548.239264897
Leave Link  716 at Fri Nov 28 18:00:55 2008, MaxMem=  655360000 cpu:    0.0
(Enter /home/gau03/g03/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.

以上是输出的最后部分，到这地方就不向下走了。我等了很长时间一直没变化。

下面是输入部分：
%chk=1opt.chk
%mem=5000mb
%nproc=3
#p b3lyp/gen opt freq geom=connectivity

Title Card Required

0 2
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
H                3             B6 2             A5 1             D4
H                1             B7 2             A6 3             D5
H                2             B8 1             A7 6             D6
C                3             B9 2             A8 1             D7
H                5          B10 4             A9 3             D8
C                10          B11 3          A10 2             D9
C                10          B12 3          A11 2          D10
O                4          B13 3          A12 2          D11
O                12          B14 10          A13 3          D12
N                6          B15 5          A14 4          D13
C                16          B16 6          A15 5          D14
C                16          B17 6          A16 5          D15
C                17          B18 16          A17 6          D16
C                18          B19 16          A18 6          D17
H                17          B20 16          A19 6          D18
H                17          B21 16          A20 6          D19
H                18          B22 16          A21 6          D20
H                18          B23 16          A22 6          D21
H                19          B24 17          A23 16          D22
H                19          B25 17          A24 16          D23
H                19          B26 17          A25 16          D24
H                20          B27 18          A26 16          D25
H                20          B28 18          A27 16          D26
H                20          B29 18          A28 16          D27
H                13          B30 10          A29 3          D28
C                13          B31 10          A30 3          D29
C                32          B32 13          A31 10          D30
C                32          B33 13          A32 10          D31
C                33          B34 32          A33 13          D32
C                34          B35 32          A34 13          D33
H                34          B36 32          A35 13          D34
C                35          B37 33          A36 32          D35
C                13          B38 10          A37 3          D36
H                36          B39 34          A38 32          D37
H                38          B40 35          A39 33          D38
H                39          B41 13          A40 10          D39
N                42          B42 39          A41 13          D40
S                35          B43 33          A42 32          D41
H                43          B44 42          A43 39          D42
H                43          B45 42          A44 39          D43

B1          1.37280100
B2          1.42201123
B3          1.41886767
B4          1.42171947
B5          1.37334014
B6          2.17550196
B7          1.09999546
B8          1.10033209
B9          1.42203394
B10          1.10020861
B11          2.41951690
B12          1.37294087
B13          1.45767466
B14          1.22000000
B15          1.30319531
B16          1.72000000
B17          1.70416384
B18          1.50000000
B19          1.39000000
B20          1.07000000
B21          1.07000000
B22          1.07000000
B23          1.07000000
B24          1.07000000
B25          1.07000000
B26          1.07000000
B27          1.07000000
B28          1.07000000
B29          1.07000000
B30          5.27964250
B31          4.81773597
B32          1.38027511
B33          1.40491885
B34          1.44577900
B35          1.38996300
B36          1.10024804
B37          1.38033051
B38          1.18650456
B39          1.10025781
B40          1.09891139
B41          1.40717356
B42          0.01233573
B43          1.40585782
B44          1.00000000
B45          1.00000000
A1          120.50994916
A2          119.09589823
A3          119.21032595
A4          120.45591024
A5          95.34832588
A6          120.64768218
A7          120.88319677
A8          121.70036391
A9          118.64414245
A10          90.14873794
A11       120.49677123
A12       125.36013181
A13       148.71804390
A14       113.87837679
A15       106.63504912
A16       122.58494556
A17       145.43324701
A18       144.37513986
A19          98.54284406
A20          98.54284406
A21          98.79797614
A22          98.79797614
A23       109.47122063
A24       109.47122063
A25       109.47122063
A26       109.47122063
A27       109.47122063
A28       109.47122063
A29       132.73111577
A30       121.55756019
A31          12.25727088
A32       130.66659495
A33       120.40361890
A34       121.14113338
A35       119.10628113
A36       120.40934430
A37       107.06598314
A38       119.75009603
A39       121.27138517
A40       129.08403440
A41          71.81695251
A42       115.27662413
A43       109.47122063
A44       109.47122063
D1          0.01709885
D2          -0.00955808
D3          -0.00403687
D4       -179.99357217
D5          179.99515646
D6       -179.99714111
D7       -179.98754519
D8       -179.98782799
D9       -179.99526885
D10       -180.00000000
D11       179.99280981
D12       -179.99273523
D13       -179.98957353
D14       -179.99108264
D15          -0.01499389
D16       -180.00000000
D17       179.99441481
D18          61.13533804
D19       -61.13041832
D20       -61.20914007
D21          61.19796970
D22          0.00000000
D23       -120.00000000
D24       120.00000000
D25       180.00000000
D26          60.00000000
D27       -60.00000000
D28       178.19831390
D29       -179.31816135
D30          5.12773460
D31          10.49276174
D32       175.38513282
D33          -1.30023114
D34       178.70855597
D35          -0.01212851
D36       -179.99063608
D37       180.00000000
D38       -179.99103285
D39       -173.94854509
D40          5.13968893
D41       179.99310086
D42       -177.63927871
D43          62.36072129

1 2 1.5 6 1.5 8 1.0
2 3 1.5 9 1.0
3 4 1.5 10 1.5
4 5 1.5 14 1.0
5 6 1.5 11 1.0
6 16 1.0
7 10 1.0
8
9
10 13 1.5
11
12 13 1.5 14 1.0 15 2.0
13 39 1.0
14
15
16 18 1.0 17 1.0
17 19 1.0 21 1.0 22 1.0
18 20 1.0 23 1.0 24 1.0
19 25 1.0 26 1.0 27 1.0
20 28 1.0 29 1.0 30 1.0
21
22
23
24
25
26
27
28
29
30
31 32 1.0
32 33 2.0 34 1.5
33 35 1.5 43 1.0
34 36 1.5 37 1.0
35 38 2.0 44 1.0
36 38 1.5 40 1.0
37
38 41 1.0
39 42 1.5 44 1.5
40
41
42
43 45 1.0 46 1.0
44
45
46

C N 0
6-31g(d)
****
H 0
STO-3G
****
S 0
6-31+g(3d)
****

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1楼 2008-12-03 11:16:01

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quantumor

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tiancj(金币+1,VIP+0):谢谢！高手啊！
gwdavid(金币+3,VIP+0):谢谢你的回答，欢迎再次光临计算模拟版!

看看，你的体系的Force出状况了：
42 1 -6862.331033538-1572.15810007810762.565460077
43 7 6862.437862580 1572.015546913***************

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2楼2008-12-03 11:55:05

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tiancj

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感谢！

引用回帖:

Originally posted by quantumor at 2008-12-3 11:55:
看看，你的体系的Force出状况了：
42 1 -6862.331033538-1572.15810007810762.565460077
43 7 6862.437862580 1572.015546913***************

高手啊！我是新手，能给我指点一下为什么会出现这个问题的吗？是我的结构不合理吗？非常感谢！！！！！！！

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3楼2008-12-03 12:10:41

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖