CCL:G: oniom optimization
- From: Soren Eustis <soreneustis- -gmail.com>
- Subject: CCL:G: oniom optimization
- Date: Thu, 11 Mar 2010 13:05:19 +0100
Sent to CCL by: Soren Eustis [soreneustis[A]gmail.com]
Sina,
This is due to a convergence problem with SCF. Try the techniques listed
here: http://www.gaussian.com/g_tech/g_ur/m_eff.htm.
Additionally, running
the oniom job with smaller basis sets, then using that checkpoint file for
the guess (guess=read) is sometimes useful. However, this requires a
special procedure for oniom jobs (see
http://www.gaussian.com/g_tech/g_ur/k_oniom.htm).
Regards,
Soren
--
Dr. Soren N. Eustis
ETH Zurich
Institute for Biogeochemistry and Pollutant Dynamics
Universitatstrasse 16
8092 Zurich
+41 44 632 93 48 (office)
+41 44 632 14 38 (fax)
soren[-]env.ethz.ch
On 3/11/10 11:49 AM, "sina rastegar sina_rastegar1979..yahoo.com"
<owner-chemistry[-]ccl.net> wrote:
>
> Sent to CCL by: "sina rastegar" [sina_rastegar1979_._yahoo.com]
> hello
> i have an optimization problem which is in the scf link.(link l502)
> %nprocshared=4
> # opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g)
>
> Title Card Required
>
> 0 1 0 1 0 1
> B 0 1.58585500 -1.82270800 -2.63772500 L
> C 0 X1 -0.51506100 -2.47950500 L H 5
0.0000
> C 0 X2 Y1 -1.48169000 L
> C 1 B3 3 A2 2 D1
0
> L
> C 2 B4 1 A3 3 D2
0
> H
> C 3 B5 1 A4 2 D3
0
> L H 11 0.0000
> C 4 B6 1 A5 3 D4
0
> L
> C 2 B7 1 A6 3 D5
0
> L
> C 3 B8 1 A7 2 D6
0
> L
> C 4 B9 1 A8 3 D7
0
> L
> C 6 B10 3 A9 1 D8
0
> H
> C 8 B11 2 A10 1 D9
0
> L
> B 5 B12 2 A11 1 D10
0
> H
> B 6 B13 3 A12 1 D11
0
> L
> C 9 B14 3 A13 1 D12
0
> L
> C 10 B15 4 A14 1 D13
0
> L
> B 7 B16 4 A15 1 D14
0
> L
> C 10 B17 4 A16 1 D15
0
> L
> C 11 B18 6 A17 3 D16
0
> H
> C 14 B19 6 A18 3 D17
0
> L
> C 18 B20 10 A19 4 D18
0
> L
> B 18 B21 10 A20 4 D19
0
> L
> C 16 B22 10 A21 4 D20
0
> L
> B 15 B23 9 A22 3 D21
0
> L
> C 19 B24 11 A23 6 D22
0
> H
> C 17 B25 7 A24 4 D23
0
> L
> C 26 B26 17 A25 7 D24
0
> L
> C 12 B27 8 A26 2 D25
0
> L H 13 0.0000
> B 19 B28 11 A27 6 D26
0
> L H 19 0.0000
> C 23 B29 16 A28 10 D27
0
> L
> C 24 B30 15 A29 9 D28
0
> L
> C 20 B31 14 A30 6 D29
0
> L
> C 28 B32 12 A31 8 D30
0
> L
> B 27 B33 26 A32 17 D31
0
> L
> C 22 B34 18 A33 10 D32
0
> L
> C 21 B35 18 A34 10 D33
0
> L
> C 36 B36 21 A35 18 D34
0
> L
> C 25 B37 19 A36 11 D35
0
> L H 25 0.0000
> C 32 B38 20 A37 14 D36
0
> L
> C 39 B39 32 A38 20 D37
0
> L
> C 40 B40 39 A39 32 D38
0
> L
> C 33 B41 28 A40 12 D39
0
> L
> C 34 B42 27 A41 26 D40
0
> L
> C 43 B43 34 A42 27 D41
0
> L
> C 31 B44 24 A43 15 D42
0
> L
> C 45 B45 31 A44 24 D43
0
> L
> C 46 B46 45 A45 31 D44
0
> L
> C 35 B47 22 A46 18 D45
0
> L
> C 39 B48 32 A47 20 D46
0
> L
> B 41 B49 40 A48 39 D47
0
> L
> C 42 B50 33 A49 28 D48
0
> L
> B 51 B51 42 A50 33 D49
0
> L
> B 45 B52 31 A51 24 D50
0
> L
> C 44 B53 43 A52 34 D51
0
> L
> B 54 B54 44 A53 43 D52
0
> L
> C 47 B55 46 A54 45 D53
0
> L
> C 49 B56 39 A55 32 D54
0
> L
> C 54 B57 44 A56 43 D55
0
> L
> C 56 B58 47 A57 46 D56
0
> L
> C 57 B59 49 A58 39 D57
0
> L
> Ca 19 B60 11 A59 6 D58
0
> H
> H 61 B61 19 A60 11 D59
0
> H
> H 61 B62 19 A61 11 D60
0
> H
>
> X1 2.38003100
> X2 1.56642000
> B3 1.55310875
> B4 1.41976076
> B5 1.44933813
> B6 1.41564073
> B7 1.47913179
> B8 1.48135236
> B9 1.43968521
> B10 1.41636224
> B11 1.41065845
> B12 1.51837290
> B13 1.57944043
> B14 1.42696239
> B15 1.45185999
> B16 1.52913065
> B17 1.49887927
> B18 1.47952310
> B19 1.54428880
> B20 1.38371471
> B21 1.52864907
> B22 1.49909578
> B23 1.50394395
> B24 1.47151482
> B25 1.52755988
> B26 1.38168426
> B27 1.46944080
> B28 1.52325757
> B29 1.38127377
> B30 1.57350182
> B31 1.41622292
> B32 1.42357761
> B33 1.54964456
> B34 1.53134770
> B35 1.49246923
> B36 1.45766652
> B37 1.40809662
> B38 1.51877271
> B39 1.48034543
> B40 1.39890321
> B41 1.47256783
> B42 1.50257451
> B43 1.42466424
> B44 1.41168861
> B45 1.48290140
> B46 1.40570635
> B47 1.42065882
> B48 1.39131518
> B49 1.54401397
> B50 1.40847374
> B51 1.54906135
> B52 1.53080783
> B53 1.50125572
> B54 1.50928430
> B55 1.49486606
> B56 1.47862640
> B57 1.41396911
> B58 1.38543439
> B59 1.44218636
> B60 2.42562964
> B61 2.77167492
> B62 2.72743093
> Y1 -2.76895800
> A2 119.59203116
> A3 118.64429771
> A4 121.46089577
> A5 107.45817205
> A6 107.04812724
> A7 118.47889163
> A8 119.10884628
> A9 118.36544961
> A10 123.12964080
> A11 115.73667020
> A12 106.55320191
> A13 111.31001601
> A14 119.86123699
> A15 118.80243951
> A16 121.72386444
> A17 120.34210403
> A18 118.73569658
> A19 120.09022529
> A20 106.96185909
> A21 109.50341820
> A22 118.64359606
> A23 108.51105251
> A24 120.02827708
> A25 119.04058150
> A26 119.21986639
> A27 120.96500032
> A28 121.73810462
> A29 121.27930680
> A30 121.05918753
> A31 113.18982919
> A32 118.99724935
> A33 118.84160396
> A34 119.87967353
> A35 110.05255651
> A36 122.26015256
> A37 111.09970654
> A38 108.16586652
> A39 119.05455593
> A40 119.68702965
> A41 118.47691552
> A42 119.03089316
> A43 107.61769723
> A44 112.51161269
> A45 118.95147587
> A46 118.13203770
> A47 119.12281922
> A48 121.34098506
> A49 119.24776350
> A50 121.00283878
> A51 118.05442502
> A52 110.78434679
> A53 118.10406692
> A54 122.66342635
> A55 121.89396438
> A56 110.64441277
> A57 122.33656044
> A58 110.72586580
> A59 75.77569400
> A60 151.45501032
> A61 137.82309893
> D1 -131.29401077
> D2 4.71248206
> D3 -4.17451691
> D4 139.24599361
> D5 -137.90475716
> D6 136.31972875
> D7 -2.65035711
> D8 5.40917783
> D9 142.15306462
> D10 -134.48111909
> D11 148.77187700
> D12 -154.33691933
> D13 -0.58189534
> D14 -145.96400765
> D15 143.39371857
> D16 142.37055017
> D17 -141.27014893
> D18 -6.39399844
> D19 -147.71544078
> D20 149.78071669
> D21 139.61638910
> D22 -145.49916449
> D23 136.99934622
> D24 6.01366097
> D25 -1.13756326
> D26 -5.31665408
> D27 -143.42438392
> D28 -123.51819190
> D29 126.67061740
> D30 -145.67329842
> D31 -145.05285376
> D32 137.84458011
> D33 -131.19227318
> D34 141.49237696
> D35 138.46605674
> D36 -139.87911290
> D37 3.66002443
> D38 142.27756896
> D39 141.01812043
> D40 0.24012552
> D41 8.08909302
> D42 143.77994769
> D43 -5.27843782
> D44 -143.51860138
> D45 3.28742012
> D46 150.95939862
> D47 2.54541959
> D48 -144.15543236
> D49 9.43493565
> D50 -149.79947315
> D51 138.58943548
> D52 -153.66662567
> D53 -0.15948487
> D54 -137.23879800
> D55 -9.49738507
> D56 0.63094265
> D57 140.72828435
> D58 145.46118960
> D59 158.93343134
> D60 172.38728935
> Annihilation of the first spin contaminant:
> S**2 before annihilation 0.0000, after 0.0000
> Convergence failure -- run terminated.
> Error termination via Lnk1e in /root/g03/l502.exe at Sat Nov 21 07:34:00
> 2009.
> Job cpu time: 6 days 6 hours 42 minutes 19.0 seconds.
> File lengths (MBytes): RWF= 359 Int= 0 D2E= 0 Chk= 55
Scr
>
> what should I do in order to solve this error?
>
>
>
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