Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 119 стр.

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
22 O     2 Z 0.000000 0.834940 -0.135545 0.000000 0.000000
23 O     2 X 1.802801 0.000000 0.000000 -1.129156 -0.041115
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