From owner-chemistry _-at-_)ccl.net Thu Mar 11 07:13:01 2010 From: "Soren Eustis soreneustis%x%gmail.com" To: CCL Subject: CCL:G: oniom optimization Message-Id: <-41417-100311070537-5286-Kn5tvvLo2yEB7J+OeKym0Q-$-server.ccl.net> X-Original-From: Soren Eustis Content-transfer-encoding: quoted-printable Content-type: text/plain; charset="ISO-8859-1" Date: Thu, 11 Mar 2010 13:05:19 +0100 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soreneustis[A]gmail.com] Sina, This is due to a convergence problem with SCF. Try the techniques liste= d 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=3Dread) 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 --=20 Dr. Soren N. Eustis ETH =AD 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" wrote: >=20 > Sent to CCL by: "sina rastegar" [sina_rastegar1979_._yahoo.com] > hello=20 > i have an optimization problem which is in the scf link.(link l502) > %nprocshared=3D4 > # opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g) >=20 > Title Card Required >=20 > 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 0.0= 000 > 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 >=20 > 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=3D 359 Int=3D 0 D2E=3D 0 Chk=3D 55 = Scr >=20 > what should I do in order to solve this error? >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D->=20>=20>=20>=20>=20>=20>=20>=20>=20 >=20