Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 106 стр.

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ОГУ | Оренбург

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106
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
24 O 2 Y 0.000000 0.219857 1.354287 0.000000 0.000000
25 O 2 Z 0.000000 -1.354287 0.219857 0.000000 0.000000
26 O 2 X -0.465184 0.000000 0.000000 0.624976 0.007120
27 O 2 Y 0.000000 -0.135803 -0.836527 0.000000 0.000000
28 O 2 Z 0.000000 0.836527 -0.135803 0.000000 0.000000
26 27 28
6.2578 46.2706 47.0154
A A A
1 O 1 S -0.126155 -1.277547 -1.287513
2 O 1 S -0.622581 1.972344 2.023132
3 O 1 S 2.481469 -1.556184 -1.773970
4 O 1 S -2.941325 0.921502 1.337812
5 O 1 S 2.260950 -0.249009 -0.897349
6 O 1 X -0.033208 -0.013633 0.007718
7 O 1 Y 0.000000 0.000000 0.000000
8 O 1 Z 0.000000 0.000000 0.000000
9 O 1 X -0.094516 -0.012738 0.047240
10 O 1 Y 0.000000 0.000000 0.000000
11 O 1 Z 0.000000 0.000000 0.000000
12 O 1 X 0.642850 0.000558 -0.258383
13 O 1 Y 0.000000 0.000000 0.000000
14 O 1 Z 0.000000 0.000000 0.000000
15 O 2 S 0.126155 -1.277547 1.287513
16 O 2 S 0.622581 1.972344 -2.023132
17 O 2 S -2.481469 -1.556184 1.773970
18 O 2 S 2.941325 0.921502 -1.337812
19 O 2 S -2.260950 -0.249009 0.897349
20 O 2 X -0.033208 0.013633 0.007718
21 O 2 Y 0.000000 0.000000 0.000000
22 O 2 Z 0.000000 0.000000 0.000000
23 O 2 X -0.094516 0.012738 0.047240
24 O 2 Y 0.000000 0.000000 0.000000
25 O 2 Z 0.000000 0.000000 0.000000
26 O 2 X 0.642850 -0.000558 -0.258383
27 O 2 Y 0.000000 0.000000 0.000000
28 O 2 Z 0.000000 0.000000 0.000000
...... END OF ROHF CALCULATION ......
CPU TIME: STEP = 0.13 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.14 , TOTAL = 0.4 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 92.44%, TOTAL = 110.75% 
 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
 24   O   2   Y    0.000000 0.219857 1.354287      0.000000   0.000000
 25   O   2   Z   0.000000 -1.354287 0.219857      0.000000   0.000000
 26   O   2   X   -0.465184 0.000000 0.000000      0.624976    0.007120
 27   O   2   Y    0.000000 -0.135803 -0.836527    0.000000    0.000000
 28   O   2   Z   0.000000 0.836527 -0.135803      0.000000   0.000000

            26     27    28
            6.2578 46.2706 47.0154
             A     A     A
   1 O 1 S -0.126155 -1.277547 -1.287513
   2 O 1 S -0.622581 1.972344 2.023132
   3 O 1 S 2.481469 -1.556184 -1.773970
   4 O 1 S -2.941325 0.921502 1.337812
   5 O 1 S 2.260950 -0.249009 -0.897349
   6 O 1 X -0.033208 -0.013633 0.007718
   7 O 1 Y 0.000000 0.000000 0.000000
   8 O 1 Z 0.000000 0.000000 0.000000
   9 O 1 X -0.094516 -0.012738 0.047240
  10 O 1 Y 0.000000 0.000000 0.000000
  11 O 1 Z 0.000000 0.000000 0.000000
  12 O 1 X 0.642850 0.000558 -0.258383
  13 O 1 Y 0.000000 0.000000 0.000000
  14 O 1 Z 0.000000 0.000000 0.000000
  15 O 2 S 0.126155 -1.277547 1.287513
  16 O 2 S 0.622581 1.972344 -2.023132
  17 O 2 S -2.481469 -1.556184 1.773970
  18 O 2 S 2.941325 0.921502 -1.337812
  19 O 2 S -2.260950 -0.249009 0.897349
  20 O 2 X -0.033208 0.013633 0.007718
  21 O 2 Y 0.000000 0.000000 0.000000
  22 O 2 Z 0.000000 0.000000 0.000000
  23 O 2 X -0.094516 0.012738 0.047240
  24 O 2 Y 0.000000 0.000000 0.000000
  25 O 2 Z 0.000000 0.000000 0.000000
  26 O 2 X 0.642850 -0.000558 -0.258383
  27 O 2 Y 0.000000 0.000000 0.000000
  28 O 2 Z 0.000000 0.000000 0.000000
...... END OF ROHF CALCULATION ......

CPU    TIME: STEP = 0.13 , TOTAL =     0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.14 , TOTAL =    0.4 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 92.44%, TOTAL = 110.75%
                                                                          106

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