Ceilidh ... SCF does not converge, oscillates wildly from beginning.

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SCF does not converge, oscillates wildly from beginning.

I am running the B3LYP calculation shown below and the SCF fails to converge. In fact, the SCF calculation oscillates wildly from the beginning. This is a chromophore with alkane groups hanging off either end. The SCF for the corresponding unsubstituted chromophore converges within 35 SCF cycles using D2H symmetry; however, the SCF convergence fails when alkane sidechains are present. Are there any other settings I can try to make this converge? I optimize using DIIS in the DZV basis set.

Output File SCF convergence portion:

ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -1934.904203286 -1934.904203286 1.372307344 0.531671865
2 1 0 -1618.268695316 316.635507970 1.710888687 1.220270644
3 2 0 -1672.048124537 -53.779429221 1.695006052 0.935149399
4 3 0 -1827.485089185 -155.436964648 1.181515437 0.730460169
5 4 0 -1908.939606715 -81.454517530 1.402464989 0.624307250
6 5 0 -1913.442866982 -4.503260267 0.225175450 0.569226163
7 6 0 -1916.285178057 -2.842311075 0.130702592 0.530991950
8 7 0 -1918.899869251 -2.614691194 0.167471690 0.482548432
9 8 0 -1923.005642431 -4.105773180 0.148427558 0.440662513
10 9 0 -1926.239230861 -3.233588431 0.699712503 0.406580127
11 10 0 -1934.487712110 -8.248481249 1.277252761 0.431908086
12 11 0 -1716.677401348 217.810310762 5.204726055 1.583876268
13 12 0 -1314.143579901 402.533821447 4.784276841 1.399784061
14 13 0 -1633.724448587 -319.580868686 0.357587381 0.866947448
15 14 0 -1644.549814497 -10.825365910 0.252614281 0.966533575
16 15 0 -1658.434888698 -13.885074201 0.272516135 0.978133313
17 16 0 -1680.224533451 -21.789644753 0.276773384 1.120410602
18 17 0 -1709.681410185 -29.456876733 0.346990436 1.702701655
19 18 0 -1744.839791962 -35.158381778 0.536043586 1.601991009
20 19 0 -1782.849068891 -38.009276929 4.738383412 1.015881206
21 20 0 -1415.842169684 367.006899208 11.550341007 0.705486803
22 21 0 -730.025789453 685.816380230 12.099046301 1.125376414
23 22 0 -868.184740219 -138.158950765 9.730970538 0.894697547
24 23 0 -1460.557310818 -592.372570599 0.231853514 0.988411719
25 24 0 -1468.696059779 -8.138748961 0.203920084 0.964669528
26 25 0 -1476.639335944 -7.943276165 0.228779699 0.942367134
27 26 0 -1501.899655678 -25.260319734 0.288496722 2.060551020
28 27 0 -1541.070494327 -39.170838649 0.274943229 2.166258145
29 28 0 -1590.377968119 -49.307473792 1.934137057 2.021795219
30 29 0 -1715.013616259 -124.635648139 5.007118568 0.723308090
31 30 0 -1475.442308320 239.571307939 11.860760018 0.923513206
32 31 0 -801.355872645 674.086435675 11.688832321 0.917838731
33 32 0 -1462.656710542 -661.300837896 3.927155321 0.998838760
34 33 0 -1721.010764362 -258.354053820 1.544686686 0.690991207
35 34 0 -1736.447019069 -15.436254707 1.761854007 0.682209475
36 35 0 -1685.488716061 50.958303008 0.520400014 0.709706385
37 36 0 -1666.146233346 19.342482714 0.447325467 0.738794422
38 37 0 -1642.300402332 23.845831014 1.783549320 1.081877196
39 38 0 -1493.556348112 148.744054220 4.128602251 1.017654980
40 39 0 -1432.564797865 60.991550247 4.825152887 0.770013887
41 40 0 -1273.427427366 159.137370499 11.340202931 0.795485494
42 41 0 -1010.041210236 263.386217130 9.991074225 0.889718882
43 42 0 -1186.938966012 -176.897755776 1.332720041 1.273025437

Input file:

$CONTRL CITYP=TDDFT DFTTYP=B3LYP RUNTYP=ENERGY MAXIT=1000
INTTYP=HONDO ICUT=11 ITOL=30
NOSYM=1
$END
$SYSTEM TIMLIM=525600 MEMORY=200000000 $END
$BASIS GBASIS=DZV $END
$TDDFT TDA=.T. NSTATE=50 ISTSYM=0 ISTATE=1 $END
$DATA
Unsubstituted perylene diimide TDDFT calculation
CI

OXYGEN 8.00000 -0.00000000 0.00000000 11.53369936
OXYGEN 8.00000 7.97707899 0.00000000 8.32751532
NITROGEN 7.00000 3.95607265 -0.07064145 9.92295545
CARBON 6.00000 5.70530778 -0.07092678 7.94703300
CARBON 6.00000 1.38201826 -0.09317706 9.64611414
CARBON 6.00000 0.34718448 -0.10870644 7.04893047
CARBON 6.00000 1.98750277 -0.04479916 5.02378040
CARBON 6.00000 4.59379942 -0.06305581 5.39159175
CARBON 6.00000 6.21824747 -0.04203938 3.35305946
HYDROGEN 1.00000 7.99389067 -0.05773843 3.62075646
CARBON 6.00000 5.25309806 0.00146787 0.88824929
HYDROGEN 1.00000 6.40062019 0.04382478 -0.49102500
CARBON 6.00000 2.69676149 -0.01437071 0.39397277
CARBON 6.00000 1.03467239 -0.02878229 2.52276926
CARBON 6.00000 -1.64875573 -0.10063378 2.17292625
CARBON 6.00000 -3.19344876 -0.12188350 4.28051809
HYDROGEN 1.00000 -4.97373749 -0.11085398 4.06261003
CARBON 6.00000 -2.19989395 -0.15950300 6.70985477
HYDROGEN 1.00000 -3.29370105 -0.21818293 8.13224215
CARBON 6.00000 4.99679042 0.05197571 12.53656976
HYDROGEN 1.00000 6.68878076 -0.74388238 12.58882865
HYDROGEN 1.00000 3.87352805 -0.87164186 13.71366025
CARBON 6.00000 5.18361128 2.83650981 13.32673563
HYDROGEN 1.00000 3.57855049 3.70206044 12.91190609
HYDROGEN 1.00000 6.55061771 3.66043567 12.34917715
CARBON 6.00000 5.73359842 3.14815314 16.19751221
HYDROGEN 1.00000 4.45375333 2.20945656 17.19014804
HYDROGEN 1.00000 7.42000604 2.44205115 16.59938837
CARBON 6.00000 5.65318121 5.94851164 16.90288529
HYDROGEN 1.00000 4.03665812 6.68843378 16.31852499
HYDROGEN 1.00000 7.04682155 6.84570653 16.03318002
CARBON 6.00000 5.90973603 6.33503303 19.78302557
HYDROGEN 1.00000 4.59234041 5.33594050 20.66064467
HYDROGEN 1.00000 7.57707504 5.71056326 20.34707356
CARBON 6.00000 5.63568165 9.10096037 20.49654310
HYDROGEN 1.00000 4.04569337 9.76410480 19.76964618
HYDROGEN 1.00000 7.05312763 10.06564341 19.74799056
CARBON 6.00000 5.61554544 9.52343499 23.33932536
HYDROGEN 1.00000 7.20271156 8.86825861 24.07622414
HYDROGEN 1.00000 4.19284284 8.57319796 24.09743614
CARBON 6.00000 5.34206990 12.33087727 23.97529473
HYDROGEN 1.00000 5.21931984 12.53901024 25.81149654
HYDROGEN 1.00000 3.81203793 13.00076196 23.17456756
HYDROGEN 1.00000 6.82279551 13.25344799 23.34883293
$END

Wed Jan 31 '18 10:17pm

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