Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 105 стр.

 9 O   1 X -0.773360 -0.025974 -0.523429 0.000000 0.000000
10 O   1 Y 0.000000 0.000000 0.000000 -0.654719 0.852796
11 O   1 Z 0.000000 0.000000 0.000000 0.852796 0.654719
12 O   1 X 0.828323 0.001717 -1.257973 0.000000 0.000000
13 O   1 Y 0.000000 0.000000 0.000000 0.275917 -0.359393
14 O   1 Z 0.000000 0.000000 0.000000 -0.359393 -0.275917
15 O   2 S -0.021368 -0.070874 0.071682 0.000000 0.000000
16 O   2 S -0.027806 -0.080397 0.084597 0.000000 0.000000
17 O   2 S -0.047004 -0.222470 0.236921 0.000000 0.000000
18 O   2 S 0.302849 1.444674 -1.853844 0.000000 0.000000
19 O   2 S -0.415438 -1.123410 4.157482 0.000000 0.000000
20 O   2 X -0.409808 0.059074 0.048051 0.000000 0.000000
21 O   2 Y 0.000000 0.000000 0.000000 0.521839 -0.679715
22 O   2 Z 0.000000 0.000000 0.000000 -0.679715 -0.521839
23 O   2 X -0.773360 0.025974 -0.523429 0.000000 0.000000
24 O   2 Y 0.000000 0.000000 0.000000 -0.654719 0.852796
25 O   2 Z 0.000000 0.000000 0.000000 0.852796 0.654719
26 O   2 X 0.828323 -0.001717 -1.257973 0.000000 0.000000
27 O   2 Y 0.000000 0.000000 0.000000 0.275917 -0.359393
28 O   2 Z 0.000000 0.000000 0.000000 -0.359393 -0.275917

           21     22    23    24     25
          2.4948 2.6000 2.6000 2.8956 5.5131
           A      A     A     A      A
 1 O   1 S -0.012361 0.000000 0.000000 0.002880 -0.134007
 2 O   1 S 0.002505 0.000000 0.000000 -0.010030 -0.598188
 3 O   1 S -0.140569 0.000000 0.000000 0.095941 2.132084
 4 O   1 S 0.425111 0.000000 0.000000 -0.341069 -2.026885
 5 O   1 S 0.294686 0.000000 0.000000 0.247496 0.634113
 6 O   1 X -0.816386 0.000000 0.000000 -0.922392 0.043804
 7 O   1 Y 0.000000 0.135545 0.834940 0.000000 0.000000
 8 O   1 Z 0.000000 -0.834940 0.135545 0.000000 0.000000
 9 O   1 X 1.802801 0.000000 0.000000 1.129156 0.041115
10 O   1 Y 0.000000 -0.219857 -1.354287 0.000000 0.000000
11 O   1 Z 0.000000 1.354287 -0.219857 0.000000 0.000000
12 O   1 X -0.465184 0.000000 0.000000 -0.624976 -0.007120
13 O   1 Y 0.000000 0.135803 0.836527 0.000000 0.000000
14 O   1 Z 0.000000 -0.836527 0.135803 0.000000 0.000000
15 O   2 S 0.012361 0.000000 0.000000 0.002880 -0.134007
16 O   2 S -0.002505 0.000000 0.000000 -0.010030 -0.598188
17 O   2 S 0.140569 0.000000 0.000000 0.095941 2.132084
18 O   2 S -0.425111 0.000000 0.000000 -0.341069 -2.026885
19 O   2 S -0.294686 0.000000 0.000000 0.247496 0.634113
20 O   2 X -0.816386 0.000000 0.000000 0.922392 -0.043804
21 O   2 Y 0.000000 -0.135545 -0.834940 0.000000 0.000000
                                                             105