Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 102 стр.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB.
GRAD
 1 0 -149.204394325 -149.204394325 0.229640985 0.000000000
     ---------------START SECOND ORDER SCF---------------
 2 1 -149.586679541 -0.382285216 0.033068634 0.026367813
 3 2 -149.591369621 -0.004690080 0.010898037 0.008634363
 4 3 -149.591721654 -0.000352032 0.002149382 0.002424630
 5 4 -149.591741891 -0.000020238 0.000190477 0.000187032
 6 5 -149.591741991 -0.000000099 0.000036952 0.000030553
 7 6 -149.591741994 -0.000000003 0.000001269 0.000002134
 8 7 -149.591741994 0.000000000 0.000000216 0.000000171

    -----------------
    DENSITY CONVERGED
    -----------------

FINAL ENERGY IS      -149.5917419940 AFTER 8 ITERATIONS

    --------------------
    SPIN SZ = 1.000
    S-SQUARED = 2.000
    --------------------



 EIGENVECTORS
    ------------

            1      2      3    4      5
          -20.6996 -20.6980 -1.5818 -0.9140 -0.6552
            A      A      A     A       A
  1 O   1 S 0.388676 0.388756 -0.084851 0.092338 0.034534
  2 O   1 S 0.338756 0.338836 -0.144588 0.163172 0.066439
  3 O   1 S 0.038385 0.038835 0.039335 -0.061348 -0.050144
  4 O   1 S -0.005060 -0.006949 0.412915 -0.445895 -0.106862
  5 O   1 S 0.000636 0.002432 0.161404 -0.388037 -0.260414
  6 O   1 X 0.002222 0.001876 0.149614 0.108065 0.354927
  7 O   1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
  8 O   1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
  9 O   1 X -0.001024 -0.001505 0.106504 0.039801 0.271941
 10 O   1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
 11 O   1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
 12 O   1 X 0.000663 0.001250 -0.012633 0.013632 0.071299
 13 O   1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
 14 O   1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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