77.51278 78.96544 79.19821 79.67469 79.80193 80.37322 80.79771 81.27576
82.27615 83.19619 90.91709 91.32963 91.40849 91.95859 92.16705 94.43891
94.68068 95.61961 95.98510 96.06045
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop d-Pop
1 Al 0.948584 2.0514 0.88789 1.06949 0.09403
2 Al 1.372325 1.6277 0.51975 0.94227 0.16565
3 Al 1.037260 1.9627 0.82303 1.03272 0.10699
4 Al 1.381616 1.6184 0.51993 0.93650 0.16195
5 Si 0.639214 3.3608 0.78723 1.18416 1.38940
6 Si 0.665609 3.3344 0.77831 1.15388 1.40219
7 Si 0.530191 3.4698 0.78817 1.18385 1.49779
8 Si 0.169286 3.8307 0.95157 1.37825 1.50089
9 Si 0.507179 3.4928 0.99675 1.24113 1.25495
10 Si 0.575770 3.4242 0.72032 1.13035 1.57356
11 Si 0.581209 3.4188 0.78884 1.19756 1.43239
12 Si 0.792818 3.2072 0.76770 1.14349 1.29600
13 O -0.498267 6.4983 1.66569 4.83258
14 O -0.504930 6.5049 1.78342 4.72151
15 O -0.554507 6.5545 1.77866 4.77585
16 O -0.007930 6.0079 1.91921 4.08872
17 O -0.539771 6.5398 1.77217 4.76760
18 O -0.483200 6.4832 1.77329 4.70991
19 O -0.666436 6.6664 1.75784 4.90859
20 O -0.633232 6.6332 1.76360 4.86963
21 O -0.480786 6.4808 1.76827 4.71252
22 O -0.525133 6.5251 1.74072 4.78442
23 O -0.493604 6.4936 1.64341 4.85020
24 O -0.562222 6.5622 1.77858 4.78364
25 O -0.299891 6.2999 1.62132 4.67857
26 O -0.447860 6.4479 1.68160 4.76626
27 O -0.523468 6.5235 1.65531 4.86816
28 O -0.828726 6.8287 1.85707 4.97166
29 O -0.577494 6.5775 1.73504 4.84245
30 O -0.453552 6.4536 1.70592 4.74763
31 O -0.463866 6.4639 1.64768 4.81619
32 O -0.626837 6.6268 1.76116 4.86568
33 O -0.631656 6.6317 1.73287 4.89879
34 O 0.019704 5.9803 1.91830 4.06200
35 O -0.472067 6.4721 1.78060 4.69147
36 O -0.532761 6.5328 1.79534 4.73742
37 Ca 1.327044 0.6730 0.29733 0.37562
38 Ca 1.260387 0.7396 0.32624 0.41337
DIPOLE X Y Z TOTAL
POINT-CHG. 2.157 -9.024 4.777 10.435
HYBRID 0.989 0.504 -0.839 1.391
SUM 3.145 -8.520 3.938 9.899
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz x^2-y^2 xz z^2 yz xy
1 Al 0.88789 0.23196 0.42319 0.41434 0.01741 0.01653 0.02451 0.01843 0.01715
2 Al 0.51975 0.30583 0.33118 0.30526 0.03273 0.02833 0.03638 0.03501 0.03319
3 Al 0.82303 0.28581 0.39875 0.34816 0.02074 0.01790 0.02590 0.02328 0.01917
4 Al 0.51993 0.33626 0.28544 0.31480 0.03128 0.03641 0.03938 0.02756 0.02733
5 Si 0.78723 0.40390 0.40808 0.37218 0.28963 0.21038 0.31113 0.26708 0.31118
6 Si 0.77831 0.36992 0.43072 0.35324 0.33176 0.26590 0.28094 0.22017 0.30342
7 Si 0.78817 0.39483 0.37826 0.41076 0.27069 0.34797 0.32230 0.27257 0.28426
8 Si 0.95157 0.42539 0.41784 0.53502 0.30718 0.22476 0.35565 0.33039 0.28291
9 Si 0.99675 0.30505 0.40783 0.52825 0.21502 0.14679 0.23244 0.46701 0.19369
10 Si 0.72032 0.32900 0.40058 0.40077 0.34634 0.29044 0.39401 0.33649 0.20628
11 Si 0.78884 0.38959 0.40903 0.39895 0.29340 0.29240 0.26706 0.32712 0.25240
12 Si 0.76770 0.37477 0.41637 0.35235 0.27383 0.25886 0.22333 0.23239 0.30758
13 O 1.66569 1.70769 1.44913 1.67576
14 O 1.78342 1.52142 1.66165 1.53844
15 O 1.77866 1.60780 1.64536 1.52269
17 O 1.77217 1.53924 1.67499 1.55337
18 O 1.77329 1.57896 1.58456 1.54640
19 O 1.75784 1.61063 1.63376 1.66420
20 O 1.76360 1.68179 1.55304 1.63480
21 O 1.76827 1.54252 1.60825 1.56175
22 O 1.74072 1.50028 1.59166 1.69248
23 O 1.64341 1.48224 1.70770 1.66025
24 O 1.77858 1.63271 1.56478 1.58614
25 O 1.62132 1.57344 1.55735 1.54779
26 O 1.68160 1.60398 1.56552 1.59676
27 O 1.65531 1.66647 1.52392 1.67777
28 O 1.85707 1.67880 1.56905 1.72380
29 O 1.73504 1.68675 1.57294 1.58276
30 O 1.70592 1.57493 1.65593 1.51677
31 O 1.64768 1.69573 1.45688 1.66357
32 O 1.76116 1.64011 1.58063 1.64495
33 O 1.73287 1.65002 1.56368 1.68509
34 O 1.91830 1.08249 1.64263 1.33688
35 O 1.78060 1.47862 1.59911 1.61374
36 O 1.79534 1.44592 1.73994 1.55156
37 Ca 0.29733 0.17190 0.08142 0.12231
38 Ca 0.32624 0.05215 0.22377 0.13745