Thak you for your response. So the 21 steps are fine. But for the next (22nd step) the electronic SCF does the following:
d= 0,ls=0.0,diis 1 -1422.4228059610 -4.24D+03 2.62D-02 4.72D-02324599.5
d= 0,ls=0.0,diis 2 -1419.3656492454 3.06D+00 1.96D-02 2.58D+01324638.6
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d= 0,ls=0.0,diis 20 -1421.6291504436 -3.12D+00 1.57D-02 5.37D+00325277.5
d= 0,ls=0.0,diis 21 -1422.0141945978 -3.85D-01 1.37D-02 3.07D+00325316.7
d= 0,ls=0.0,diis 22 -1422.2203634481 -2.06D-01 1.45D-02 1.74D+00325355.1
d= 0,ls=0.0,diis 23 -1421.9293534908 2.91D-01 1.15D-02 3.34D+00325394.8
d= 0,ls=0.0,diis 24 -1422.3858426713 -4.56D-01 7.86D-03 3.69D-01325431.6
d= 0,ls=0.0,diis 25 -1422.2879766300 9.79D-02 9.54D-03 1.00D+00325467.3
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d= 0,ls=0.0,diis 54 -1414.7170046919 2.52D+00 3.35D-02 5.40D+01326493.0
d= 0,ls=0.0,diis 55 -1414.5033236239 2.14D-01 3.04D-02 4.31D+01326527.7
d= 0,ls=0.0,diis 56 -1415.7564851070 -1.25D+00 3.14D-02 4.20D+01326561.7
d= 0,ls=0.0,diis 57 -1413.1572689243 2.60D+00 3.76D-02 6.64D+01326595.3
d= 0,ls=0.0,diis 58 -1401.2257986795 1.19D+01 4.13D-02 4.76D+01326630.3
d= 0,ls=0.0,diis 59 -1401.7042682279 -4.78D-01 3.50D-02 5.91D+01326668.2
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d= 0,ls=0.0,diis 132 -1394.0935913883 -1.11D+01 5.51D-02 6.82D+01329417.5
d= 0,ls=0.0,diis 133 -1393.9825069211 1.11D-01 2.82D-02 1.60D+02329453.3
d= 0,ls=0.0,diis 134 -1403.5399975205 -9.56D+00 5.92D-03 1.17D+02329494.0
d= 0,ls=0.0,diis 135 -1400.4911030725 3.05D+00 5.00D-02 1.12D+02329533.0
d= 0,ls=0.0,diis 136 -1385.1628955159 1.53D+01 5.79D-02 1.41D+02329573.3
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d= 0,ls=0.0,diis 155 -1325.1747422602 8.04D+01 6.48D-02 3.89D+02330299.1
d= 0,ls=0.0,diis 156 -1345.7669300301 -2.06D+01 4.55D-02 2.34D+02330331.6
d= 0,ls=0.0,diis 157 -1388.2766727841 -4.25D+01 6.26D-02 9.78D+01330364.6
d= 0,ls=0.0,diis 158 -1376.4337595372 1.18D+01 9.10D-02 1.67D+02330397.4
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d= 0,ls=0.0,diis 244 -1396.9068848743 1.75D+01 4.19D-02 5.55D+01333354.4
d= 0,ls=0.0,diis 245 -1399.9061871473 -3.00D+00 3.54D-02 5.40D+01333387.5
d= 0,ls=0.0,diis 246 -1418.5992062226 -1.87D+01 3.07D-02 2.50D+01333420.8
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d= 0,ls=0.0,diis 375 -1397.2718083660 1.77D+01 3.82D-02 5.91D+01338645.7
d= 0,ls=0.0,diis 376 -1412.8643753581 -1.56D+01 2.87D-02 4.62D+01338681.5
d= 0,ls=0.0,diis 377 -1417.4775320464 -4.61D+00 3.07D-02 2.98D+01338716.8
d= 0,ls=0.0,diis 378 -1418.5810586490 -1.10D+00 3.68D-02 2.66D+01338750.4
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d= 0,ls=0.0,diis 382 -1405.6183330736 7.18D+00 3.90D-02 9.01D+01338889.0
d= 0,ls=0.0,diis 383 -1400.8098202537 4.81D+00 4.29D-02 5.17D+01338923.7
d= 0,ls=0.0,diis 384 -1395.4073309806 5.40D+00 4.29D-02 5.40D+01338959.6
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d= 0,ls=0.0,diis 421 -1407.6589098064 1.00D+01 3.69D-02 7.70D+01340273.3
d= 0,ls=0.0,diis 422 -1399.3046011525 8.35D+00 3.08D-02 4.87D+01340311.1
d= 0,ls=0.0,diis 423 -1420.9746433833 -2.17D+01 3.30D-02 9.05D+00340353.4
d= 0,ls=0.0,diis 424 -1403.6049952363 1.74D+01 3.90D-02 7.17D+01340390.6
d= 0,ls=0.0,diis 425 -1406.3224562101 -2.72D+00 3.85D-02 6.70D+01340426.5
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d= 0,ls=0.0,diis 515 -1398.6148617789 -1.50D+00 3.93D-02 6.10D+01344002.3
d= 0,ls=0.0,diis 516 -1398.0746506544 5.40D-01 4.00D-02 6.58D+01344043.0
d= 0,ls=0.0,diis 517 -1398.7168932119 -6.42D-01 4.79D-02 5.73D+01344081.3
Thank you for your time and help.
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