mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 22:43:38 +01:00
863 lines
33 KiB
Plaintext
863 lines
33 KiB
Plaintext
|
!----------------------------------------------------------------------
|
||
|
|
! Basis Set Exchange
|
||
|
|
! Version 2.1.0+44.g1191679.dirty
|
||
|
|
! https://www.basissetexchange.org
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
! Basis set: NASA Ames ANO2
|
||
|
|
! Description: VQZ3P Valence Quadruple Zeta + Polarization on All
|
||
|
|
! Atoms
|
||
|
|
! Role: orbital
|
||
|
|
! Version: 0 (Data from the original Basis Set Exchange)
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
$DATA
|
||
|
|
|
||
|
|
SCANDIUM
|
||
|
|
S 20
|
||
|
|
1 4789458.00 0.000004
|
||
|
|
2 717138.000 0.000035
|
||
|
|
3 163199.400 0.000182
|
||
|
|
4 46226.0700 0.000768
|
||
|
|
5 15081.0300 0.002789
|
||
|
|
6 5444.49300 0.009027
|
||
|
|
7 2123.44800 0.026350
|
||
|
|
8 880.591000 0.068882
|
||
|
|
9 383.772900 0.155633
|
||
|
|
10 174.119800 0.281710
|
||
|
|
11 81.5518300 0.348180
|
||
|
|
12 38.7658700 0.219361
|
||
|
|
13 17.2296200 0.038915
|
||
|
|
14 8.43034800 -0.002084
|
||
|
|
15 4.10581900 0.001711
|
||
|
|
16 1.80662500 -0.000799
|
||
|
|
17 .870423000 0.000360
|
||
|
|
18 .396841000 -0.000152
|
||
|
|
19 .095711000 0.000061
|
||
|
|
20 .048247000 -0.000048
|
||
|
|
S 20
|
||
|
|
1 4789458.00 -0.000001
|
||
|
|
2 717138.000 -0.000010
|
||
|
|
3 163199.400 -0.000053
|
||
|
|
4 46226.0700 -0.000225
|
||
|
|
5 15081.0300 -0.000820
|
||
|
|
6 5444.49300 -0.002666
|
||
|
|
7 2123.44800 -0.007901
|
||
|
|
8 880.591000 -0.021259
|
||
|
|
9 383.772900 -0.051441
|
||
|
|
10 174.119800 -0.106414
|
||
|
|
11 81.5518300 -0.173529
|
||
|
|
12 38.7658700 -0.153272
|
||
|
|
13 17.2296200 0.131564
|
||
|
|
14 8.43034800 0.536941
|
||
|
|
15 4.10581900 0.434894
|
||
|
|
16 1.80662500 0.067486
|
||
|
|
17 .870423000 -0.002736
|
||
|
|
18 .396841000 0.002055
|
||
|
|
19 .095711000 -0.000500
|
||
|
|
20 .048247000 0.000392
|
||
|
|
S 20
|
||
|
|
1 4789458.00 -0.000010
|
||
|
|
2 717138.000 0.000081
|
||
|
|
3 163199.400 -0.000052
|
||
|
|
4 46226.0700 -0.000015
|
||
|
|
5 15081.0300 -0.000128
|
||
|
|
6 5444.49300 -0.000369
|
||
|
|
7 2123.44800 -0.001171
|
||
|
|
8 880.591000 -0.002935
|
||
|
|
9 383.772900 -0.007878
|
||
|
|
10 174.119800 -0.014541
|
||
|
|
11 81.5518300 -0.029704
|
||
|
|
12 38.7658700 -0.018058
|
||
|
|
13 17.2296200 0.005864
|
||
|
|
14 8.43034800 0.180143
|
||
|
|
15 4.10581900 0.117517
|
||
|
|
16 1.80662500 0.054481
|
||
|
|
17 .870423000 -0.920452
|
||
|
|
18 .396841000 0.134335
|
||
|
|
19 .095711000 2.141641
|
||
|
|
20 .048247000 -1.165195
|
||
|
|
S 20
|
||
|
|
1 4789458.00 0.000011
|
||
|
|
2 717138.000 -0.000056
|
||
|
|
3 163199.400 0.000140
|
||
|
|
4 46226.0700 -0.000631
|
||
|
|
5 15081.0300 0.001677
|
||
|
|
6 5444.49300 -0.007897
|
||
|
|
7 2123.44800 0.009515
|
||
|
|
8 880.591000 0.000361
|
||
|
|
9 383.772900 0.015395
|
||
|
|
10 174.119800 0.020931
|
||
|
|
11 81.5518300 0.051696
|
||
|
|
12 38.7658700 0.021548
|
||
|
|
13 17.2296200 0.010607
|
||
|
|
14 8.43034800 -0.352843
|
||
|
|
15 4.10581900 -0.140983
|
||
|
|
16 1.80662500 -0.095988
|
||
|
|
17 .870423000 2.378583
|
||
|
|
18 .396841000 -2.578846
|
||
|
|
19 .095711000 -0.370699
|
||
|
|
20 .048247000 2.866708
|
||
|
|
S 19
|
||
|
|
1 717138.000 0.000004
|
||
|
|
2 163199.400 0.000018
|
||
|
|
3 46226.0700 0.000079
|
||
|
|
4 15081.0300 0.000282
|
||
|
|
5 5444.49300 0.000929
|
||
|
|
6 2123.44800 0.002747
|
||
|
|
7 880.591000 0.007418
|
||
|
|
8 383.772900 0.018118
|
||
|
|
9 174.119800 0.037971
|
||
|
|
10 81.5518300 0.064344
|
||
|
|
11 38.7658700 0.059325
|
||
|
|
12 17.2296200 -0.055638
|
||
|
|
13 8.43034800 -0.307194
|
||
|
|
14 4.10581900 -0.399694
|
||
|
|
15 1.80662500 0.157664
|
||
|
|
16 .870423000 0.694099
|
||
|
|
17 .396841000 0.398033
|
||
|
|
18 .095711000 0.023107
|
||
|
|
19 .048247000 -0.008920
|
||
|
|
S 19
|
||
|
|
1 717138.000 -0.000001
|
||
|
|
2 163199.400 -0.000005
|
||
|
|
3 46226.0700 -0.000019
|
||
|
|
4 15081.0300 -0.000070
|
||
|
|
5 5444.49300 -0.000228
|
||
|
|
6 2123.44800 -0.000680
|
||
|
|
7 880.591000 -0.001832
|
||
|
|
8 383.772900 -0.004476
|
||
|
|
9 174.119800 -0.009402
|
||
|
|
10 81.5518300 -0.015939
|
||
|
|
11 38.7658700 -0.014843
|
||
|
|
12 17.2296200 0.014091
|
||
|
|
13 8.43034800 0.080085
|
||
|
|
14 4.10581900 0.111091
|
||
|
|
15 1.80662500 -0.056113
|
||
|
|
16 .870423000 -0.241405
|
||
|
|
17 .396841000 -0.296710
|
||
|
|
18 .095711000 0.331009
|
||
|
|
19 .048247000 0.630761
|
||
|
|
S 1
|
||
|
|
1 .022661000 1.0
|
||
|
|
P 15
|
||
|
|
1 7118.98700 0.000090
|
||
|
|
2 1685.91500 0.000795
|
||
|
|
3 547.459200 0.004501
|
||
|
|
4 209.018700 0.019016
|
||
|
|
5 88.2263800 0.062970
|
||
|
|
6 39.9087500 0.160431
|
||
|
|
7 18.8517200 0.297526
|
||
|
|
8 9.14176300 0.368228
|
||
|
|
9 4.50391400 0.234354
|
||
|
|
10 2.14309200 0.048886
|
||
|
|
11 1.00761100 0.000746
|
||
|
|
12 .463154000 0.000768
|
||
|
|
13 .193060000 -0.000254
|
||
|
|
14 .077220000 0.000114
|
||
|
|
15 .030890000 -0.000056
|
||
|
|
P 15
|
||
|
|
1 7118.98700 -0.000030
|
||
|
|
2 1685.91500 -0.000262
|
||
|
|
3 547.459200 -0.001483
|
||
|
|
4 209.018700 -0.006339
|
||
|
|
5 88.2263800 -0.021311
|
||
|
|
6 39.9087500 -0.056329
|
||
|
|
7 18.8517200 -0.107974
|
||
|
|
8 9.14176300 -0.144514
|
||
|
|
9 4.50391400 -0.056084
|
||
|
|
10 2.14309200 0.239669
|
||
|
|
11 1.00761100 0.474632
|
||
|
|
12 .463154000 0.364739
|
||
|
|
13 .193060000 0.077778
|
||
|
|
14 .077220000 -0.001524
|
||
|
|
15 .030890000 0.002256
|
||
|
|
P 15
|
||
|
|
1 7118.98700 0.000009
|
||
|
|
2 1685.91500 0.000076
|
||
|
|
3 547.459200 0.000442
|
||
|
|
4 209.018700 0.001848
|
||
|
|
5 88.2263800 0.006364
|
||
|
|
6 39.9087500 0.016430
|
||
|
|
7 18.8517200 0.032684
|
||
|
|
8 9.14176300 0.041777
|
||
|
|
9 4.50391400 0.019199
|
||
|
|
10 2.14309200 -0.089178
|
||
|
|
11 1.00761100 -0.152769
|
||
|
|
12 .463154000 -0.218990
|
||
|
|
13 .193060000 0.227957
|
||
|
|
14 .077220000 0.769356
|
||
|
|
15 .030890000 0.161195
|
||
|
|
P 15
|
||
|
|
1 7118.98700 0.000454
|
||
|
|
2 1685.91500 -0.002310
|
||
|
|
3 547.459200 0.002225
|
||
|
|
4 209.018700 0.003396
|
||
|
|
5 88.2263800 0.012240
|
||
|
|
6 39.9087500 0.035637
|
||
|
|
7 18.8517200 0.059504
|
||
|
|
8 9.14176300 0.105130
|
||
|
|
9 4.50391400 0.011712
|
||
|
|
10 2.14309200 -0.140842
|
||
|
|
11 1.00761100 -0.641181
|
||
|
|
12 .463154000 0.122152
|
||
|
|
13 .193060000 1.395375
|
||
|
|
14 .077220000 -0.706279
|
||
|
|
15 .030890000 -0.430030
|
||
|
|
P 15
|
||
|
|
1 7118.98700 -0.000502
|
||
|
|
2 1685.91500 0.002075
|
||
|
|
3 547.459200 -0.006655
|
||
|
|
4 209.018700 0.018780
|
||
|
|
5 88.2263800 -0.072612
|
||
|
|
6 39.9087500 0.118110
|
||
|
|
7 18.8517200 0.043212
|
||
|
|
8 9.14176300 0.144666
|
||
|
|
9 4.50391400 0.082229
|
||
|
|
10 2.14309200 -0.369995
|
||
|
|
11 1.00761100 -1.227985
|
||
|
|
12 .463154000 2.450695
|
||
|
|
13 .193060000 -1.208756
|
||
|
|
14 .077220000 -0.658653
|
||
|
|
15 .030890000 1.126796
|
||
|
|
P 1
|
||
|
|
1 .012360000 1.0
|
||
|
|
D 9
|
||
|
|
1 73.5186800 0.001994
|
||
|
|
2 21.7610000 0.014491
|
||
|
|
3 7.92175500 0.056045
|
||
|
|
4 3.18420000 0.150484
|
||
|
|
5 1.34262100 0.267442
|
||
|
|
6 .561524000 0.332981
|
||
|
|
7 .227705000 0.331875
|
||
|
|
8 .085241000 0.216533
|
||
|
|
9 .034100000 0.050220
|
||
|
|
D 9
|
||
|
|
1 73.5186800 -0.002056
|
||
|
|
2 21.7610000 -0.015130
|
||
|
|
3 7.92175500 -0.058589
|
||
|
|
4 3.18420000 -0.160076
|
||
|
|
5 1.34262100 -0.265446
|
||
|
|
6 .561524000 -0.281779
|
||
|
|
7 .227705000 0.143164
|
||
|
|
8 .085241000 0.598499
|
||
|
|
9 .034100000 0.264819
|
||
|
|
D 9
|
||
|
|
1 73.5186800 -0.002258
|
||
|
|
2 21.7610000 -0.021800
|
||
|
|
3 7.92175500 -0.072569
|
||
|
|
4 3.18420000 -0.222215
|
||
|
|
5 1.34262100 -0.338662
|
||
|
|
6 .561524000 -0.019892
|
||
|
|
7 .227705000 0.864512
|
||
|
|
8 .085241000 -0.158606
|
||
|
|
9 .034100000 -0.650215
|
||
|
|
D 9
|
||
|
|
1 73.5186800 0.023534
|
||
|
|
2 21.7610000 -0.103707
|
||
|
|
3 7.92175500 0.187650
|
||
|
|
4 3.18420000 0.252243
|
||
|
|
5 1.34262100 0.458871
|
||
|
|
6 .561524000 -0.955500
|
||
|
|
7 .227705000 0.000532
|
||
|
|
8 .085241000 1.089505
|
||
|
|
9 .034100000 -1.017218
|
||
|
|
F 6
|
||
|
|
1 2.96460000 0.034303
|
||
|
|
2 1.18590000 0.101639
|
||
|
|
3 .474300000 0.323978
|
||
|
|
4 .189700000 0.516598
|
||
|
|
5 .075900000 0.294003
|
||
|
|
6 .030400000 0.026641
|
||
|
|
F 6
|
||
|
|
1 2.96460000 0.129082
|
||
|
|
2 1.18590000 0.316945
|
||
|
|
3 .474300000 0.577421
|
||
|
|
4 .189700000 -0.213503
|
||
|
|
5 .075900000 -0.558227
|
||
|
|
6 .030400000 -0.059128
|
||
|
|
F 6
|
||
|
|
1 2.96460000 -0.245082
|
||
|
|
2 1.18590000 -0.512648
|
||
|
|
3 .474300000 0.065000
|
||
|
|
4 .189700000 0.903458
|
||
|
|
5 .075900000 -0.831823
|
||
|
|
6 .030400000 -0.129320
|
||
|
|
G 4
|
||
|
|
1 1.42280000 0.098340
|
||
|
|
2 .569100000 0.357838
|
||
|
|
3 .227600000 0.568172
|
||
|
|
4 .091060000 0.252334
|
||
|
|
G 4
|
||
|
|
1 1.42280000 1.202128
|
||
|
|
2 .569100000 -0.547477
|
||
|
|
3 .227600000 0.029201
|
||
|
|
4 .091060000 -0.099890
|
||
|
|
|
||
|
|
TITANIUM
|
||
|
|
S 20
|
||
|
|
1 5309148.10 0.000004
|
||
|
|
2 794951.650 0.000034
|
||
|
|
3 180907.560 0.000180
|
||
|
|
4 51241.9330 0.000759
|
||
|
|
5 16717.4490 0.002757
|
||
|
|
6 6035.26590 0.008925
|
||
|
|
7 2353.85710 0.026062
|
||
|
|
8 976.146460 0.068190
|
||
|
|
9 425.435630 0.154349
|
||
|
|
10 193.046770 0.280282
|
||
|
|
11 90.4393690 0.348400
|
||
|
|
12 43.0207130 0.221705
|
||
|
|
13 19.1905550 0.040018
|
||
|
|
14 9.42571640 -0.002138
|
||
|
|
15 4.60524340 0.001722
|
||
|
|
16 2.03783430 -0.000802
|
||
|
|
17 .980031800 0.000356
|
||
|
|
18 .445625400 -0.000148
|
||
|
|
19 .106417000 0.000057
|
||
|
|
20 .052570500 -0.000044
|
||
|
|
S 20
|
||
|
|
1 5309148.10 -0.000001
|
||
|
|
2 794951.650 -0.000010
|
||
|
|
3 180907.560 -0.000053
|
||
|
|
4 51241.9330 -0.000224
|
||
|
|
5 16717.4490 -0.000818
|
||
|
|
6 6035.26590 -0.002659
|
||
|
|
7 2353.85710 -0.007879
|
||
|
|
8 976.146460 -0.021222
|
||
|
|
9 425.435630 -0.051422
|
||
|
|
10 193.046770 -0.106702
|
||
|
|
11 90.4393690 -0.174686
|
||
|
|
12 43.0207130 -0.156041
|
||
|
|
13 19.1905550 0.129323
|
||
|
|
14 9.42571640 0.538464
|
||
|
|
15 4.60524340 0.435708
|
||
|
|
16 2.03783430 0.068117
|
||
|
|
17 .980031800 -0.002436
|
||
|
|
18 .445625400 0.001987
|
||
|
|
19 .106417000 -0.000456
|
||
|
|
20 .052570500 0.000354
|
||
|
|
S 20
|
||
|
|
1 5309148.10 -0.000011
|
||
|
|
2 794951.650 0.000087
|
||
|
|
3 180907.560 -0.000055
|
||
|
|
4 51241.9330 -0.000016
|
||
|
|
5 16717.4490 -0.000133
|
||
|
|
6 6035.26590 -0.000396
|
||
|
|
7 2353.85710 -0.001234
|
||
|
|
8 976.146460 -0.003134
|
||
|
|
9 425.435630 -0.008360
|
||
|
|
10 193.046770 -0.015536
|
||
|
|
11 90.4393690 -0.031895
|
||
|
|
12 43.0207130 -0.019505
|
||
|
|
13 19.1905550 0.005034
|
||
|
|
14 9.42571640 0.196951
|
||
|
|
15 4.60524340 0.122162
|
||
|
|
16 2.03783430 0.048324
|
||
|
|
17 .980031800 -1.003157
|
||
|
|
18 .445625400 0.256967
|
||
|
|
19 .106417000 2.056502
|
||
|
|
20 .052570500 -1.190255
|
||
|
|
S 20
|
||
|
|
1 5309148.10 0.000046
|
||
|
|
2 794951.650 -0.000200
|
||
|
|
3 180907.560 0.000763
|
||
|
|
4 51241.9330 -0.002141
|
||
|
|
5 16717.4490 0.006182
|
||
|
|
6 6035.26590 -0.005660
|
||
|
|
7 2353.85710 0.000727
|
||
|
|
8 976.146460 -0.006560
|
||
|
|
9 425.435630 -0.012585
|
||
|
|
10 193.046770 -0.024961
|
||
|
|
11 90.4393690 -0.052818
|
||
|
|
12 43.0207130 -0.027111
|
||
|
|
13 19.1905550 -0.005055
|
||
|
|
14 9.42571640 0.368651
|
||
|
|
15 4.60524340 0.180311
|
||
|
|
16 2.03783430 -0.026237
|
||
|
|
17 .980031800 -2.350398
|
||
|
|
18 .445625400 2.737474
|
||
|
|
19 .106417000 -0.149837
|
||
|
|
20 .052570500 -2.216063
|
||
|
|
S 19
|
||
|
|
1 794951.650 0.000004
|
||
|
|
2 180907.560 0.000018
|
||
|
|
3 51241.9330 0.000081
|
||
|
|
4 16717.4490 0.000289
|
||
|
|
5 6035.26590 0.000951
|
||
|
|
6 2353.85710 0.002812
|
||
|
|
7 976.146460 0.007602
|
||
|
|
8 425.435630 0.018592
|
||
|
|
9 193.046770 0.039085
|
||
|
|
10 90.4393690 0.066498
|
||
|
|
11 43.0207130 0.062046
|
||
|
|
12 19.1905550 -0.056249
|
||
|
|
13 9.42571640 -0.318089
|
||
|
|
14 4.60524340 -0.405827
|
||
|
|
15 2.03783430 0.170432
|
||
|
|
16 .980031800 0.697596
|
||
|
|
17 .445625400 0.389150
|
||
|
|
18 .106417000 0.021896
|
||
|
|
19 .052570500 -0.008254
|
||
|
|
S 19
|
||
|
|
1 794951.650 -0.000001
|
||
|
|
2 180907.560 -0.000005
|
||
|
|
3 51241.9330 -0.000019
|
||
|
|
4 16717.4490 -0.000071
|
||
|
|
5 6035.26590 -0.000229
|
||
|
|
6 2353.85710 -0.000683
|
||
|
|
7 976.146460 -0.001840
|
||
|
|
8 425.435630 -0.004511
|
||
|
|
9 193.046770 -0.009485
|
||
|
|
10 90.4393690 -0.016207
|
||
|
|
11 43.0207130 -0.015191
|
||
|
|
12 19.1905550 0.013850
|
||
|
|
13 9.42571640 0.082358
|
||
|
|
14 4.60524340 0.110874
|
||
|
|
15 2.03783430 -0.058296
|
||
|
|
16 .980031800 -0.248615
|
||
|
|
17 .445625400 -0.279216
|
||
|
|
18 .106417000 0.343313
|
||
|
|
19 .052570500 0.614917
|
||
|
|
S 1
|
||
|
|
1 .024356800 1.0
|
||
|
|
P 15
|
||
|
|
1 7999.80450 0.000088
|
||
|
|
2 1894.45150 0.000777
|
||
|
|
3 615.187480 0.004404
|
||
|
|
4 234.927410 0.018664
|
||
|
|
5 99.2137530 0.062072
|
||
|
|
6 44.9161400 0.159077
|
||
|
|
7 21.2497170 0.296970
|
||
|
|
8 10.3304580 0.368801
|
||
|
|
9 5.10497990 0.234826
|
||
|
|
10 2.44069040 0.049356
|
||
|
|
11 1.15120500 0.000992
|
||
|
|
12 .529555600 0.000804
|
||
|
|
13 .221190000 -0.000220
|
||
|
|
14 .088000000 0.000106
|
||
|
|
15 .035000000 -0.000052
|
||
|
|
P 15
|
||
|
|
1 7999.80450 -0.000029
|
||
|
|
2 1894.45150 -0.000261
|
||
|
|
3 615.187480 -0.001482
|
||
|
|
4 234.927410 -0.006357
|
||
|
|
5 99.2137530 -0.021477
|
||
|
|
6 44.9161400 -0.057134
|
||
|
|
7 21.2497170 -0.110466
|
||
|
|
8 10.3304580 -0.148147
|
||
|
|
9 5.10497990 -0.055426
|
||
|
|
10 2.44069040 0.245562
|
||
|
|
11 1.15120500 0.475713
|
||
|
|
12 .529555600 0.359426
|
||
|
|
13 .221190000 0.076616
|
||
|
|
14 .088000000 -0.001316
|
||
|
|
15 .035000000 0.002107
|
||
|
|
P 15
|
||
|
|
1 7999.80450 0.000009
|
||
|
|
2 1894.45150 0.000077
|
||
|
|
3 615.187480 0.000447
|
||
|
|
4 234.927410 0.001875
|
||
|
|
5 99.2137530 0.006486
|
||
|
|
6 44.9161400 0.016879
|
||
|
|
7 21.2497170 0.033783
|
||
|
|
8 10.3304580 0.043558
|
||
|
|
9 5.10497990 0.018780
|
||
|
|
10 2.44069040 -0.092049
|
||
|
|
11 1.15120500 -0.160027
|
||
|
|
12 .529555600 -0.208247
|
||
|
|
13 .221190000 0.239600
|
||
|
|
14 .088000000 0.749828
|
||
|
|
15 .035000000 0.172606
|
||
|
|
P 15
|
||
|
|
1 7999.80450 -0.000275
|
||
|
|
2 1894.45150 0.000276
|
||
|
|
3 615.187480 0.000800
|
||
|
|
4 234.927410 0.003899
|
||
|
|
5 99.2137530 0.012311
|
||
|
|
6 44.9161400 0.035084
|
||
|
|
7 21.2497170 0.062688
|
||
|
|
8 10.3304580 0.101236
|
||
|
|
9 5.10497990 0.018795
|
||
|
|
10 2.44069040 -0.160969
|
||
|
|
11 1.15120500 -0.608227
|
||
|
|
12 .529555600 0.111636
|
||
|
|
13 .221190000 1.365039
|
||
|
|
14 .088000000 -0.655996
|
||
|
|
15 .035000000 -0.469528
|
||
|
|
P 15
|
||
|
|
1 7999.80450 -0.000960
|
||
|
|
2 1894.45150 0.004361
|
||
|
|
3 615.187480 -0.014982
|
||
|
|
4 234.927410 0.014488
|
||
|
|
5 99.2137530 0.013575
|
||
|
|
6 44.9161400 0.038995
|
||
|
|
7 21.2497170 0.092580
|
||
|
|
8 10.3304580 0.113511
|
||
|
|
9 5.10497990 0.117159
|
||
|
|
10 2.44069040 -0.461871
|
||
|
|
11 1.15120500 -1.110339
|
||
|
|
12 .529555600 2.364951
|
||
|
|
13 .221190000 -1.147661
|
||
|
|
14 .088000000 -0.684123
|
||
|
|
15 .035000000 1.112440
|
||
|
|
P 1
|
||
|
|
1 .014000000 1.0
|
||
|
|
D 9
|
||
|
|
1 89.5692010 0.001966
|
||
|
|
2 26.5843560 0.014719
|
||
|
|
3 9.77103230 0.058208
|
||
|
|
4 3.96193290 0.158168
|
||
|
|
5 1.68926890 0.282835
|
||
|
|
6 .715670600 0.345352
|
||
|
|
7 .293810600 0.318437
|
||
|
|
8 .110830500 0.185660
|
||
|
|
9 .044000000 0.037632
|
||
|
|
D 9
|
||
|
|
1 89.5692010 -0.002011
|
||
|
|
2 26.5843560 -0.015095
|
||
|
|
3 9.77103230 -0.060360
|
||
|
|
4 3.96193290 -0.167265
|
||
|
|
5 1.68926890 -0.274066
|
||
|
|
6 .715670600 -0.250503
|
||
|
|
7 .293810600 0.202271
|
||
|
|
8 .110830500 0.591009
|
||
|
|
9 .044000000 0.244420
|
||
|
|
D 9
|
||
|
|
1 89.5692010 -0.003193
|
||
|
|
2 26.5843560 -0.024718
|
||
|
|
3 9.77103230 -0.101176
|
||
|
|
4 3.96193290 -0.274501
|
||
|
|
5 1.68926890 -0.378414
|
||
|
|
6 .715670600 0.178175
|
||
|
|
7 .293810600 0.805658
|
||
|
|
8 .110830500 -0.337582
|
||
|
|
9 .044000000 -0.502625
|
||
|
|
D 9
|
||
|
|
1 89.5692010 0.019886
|
||
|
|
2 26.5843560 -0.047466
|
||
|
|
3 9.77103230 -0.096634
|
||
|
|
4 3.96193290 -0.362812
|
||
|
|
5 1.68926890 -0.278263
|
||
|
|
6 .715670600 1.045419
|
||
|
|
7 .293810600 -0.375928
|
||
|
|
8 .110830500 -0.822381
|
||
|
|
9 .044000000 0.982722
|
||
|
|
F 6
|
||
|
|
1 5.43500000 0.024215
|
||
|
|
2 2.17400000 0.098136
|
||
|
|
3 .870000000 0.284586
|
||
|
|
4 .348000000 0.494802
|
||
|
|
5 .139000000 0.348617
|
||
|
|
6 .056000000 0.064120
|
||
|
|
F 6
|
||
|
|
1 5.43500000 -0.074853
|
||
|
|
2 2.17400000 -0.296444
|
||
|
|
3 .870000000 -0.556882
|
||
|
|
4 .348000000 0.032302
|
||
|
|
5 .139000000 0.592678
|
||
|
|
6 .056000000 0.148712
|
||
|
|
F 6
|
||
|
|
1 5.43500000 -0.177888
|
||
|
|
2 2.17400000 -0.506369
|
||
|
|
3 .870000000 -0.119565
|
||
|
|
4 .348000000 0.926992
|
||
|
|
5 .139000000 -0.518405
|
||
|
|
6 .056000000 -0.377285
|
||
|
|
G 4
|
||
|
|
1 2.61000000 0.093146
|
||
|
|
2 1.04400000 0.279372
|
||
|
|
3 .417600000 0.566326
|
||
|
|
4 .167000000 0.344550
|
||
|
|
G 4
|
||
|
|
1 2.61000000 -0.396034
|
||
|
|
2 1.04400000 -0.536287
|
||
|
|
3 .417600000 0.062454
|
||
|
|
4 .167000000 0.636111
|
||
|
|
|
||
|
|
VANADIUM
|
||
|
|
S 19
|
||
|
|
1 3321857.00 0.000009
|
||
|
|
2 497435.600 0.000069
|
||
|
|
3 113202.700 0.000361
|
||
|
|
4 32063.3300 0.001522
|
||
|
|
5 10459.6200 0.005512
|
||
|
|
6 3775.50600 0.017668
|
||
|
|
7 1472.04000 0.050383
|
||
|
|
8 609.933100 0.124809
|
||
|
|
9 265.263400 0.251726
|
||
|
|
10 119.860700 0.359226
|
||
|
|
11 55.4489100 0.274165
|
||
|
|
12 24.9837200 0.064862
|
||
|
|
13 11.8805600 -0.001164
|
||
|
|
14 5.66031100 0.001980
|
||
|
|
15 2.49570300 -0.000918
|
||
|
|
16 1.17786600 0.000404
|
||
|
|
17 .520044000 -0.000165
|
||
|
|
18 .115965000 0.000068
|
||
|
|
19 .058938000 -0.000055
|
||
|
|
S 19
|
||
|
|
1 3321857.00 -0.000003
|
||
|
|
2 497435.600 -0.000020
|
||
|
|
3 113202.700 -0.000108
|
||
|
|
4 32063.3300 -0.000454
|
||
|
|
5 10459.6200 -0.001650
|
||
|
|
6 3775.50600 -0.005340
|
||
|
|
7 1472.04000 -0.015593
|
||
|
|
8 609.933100 -0.040724
|
||
|
|
9 265.263400 -0.092084
|
||
|
|
10 119.860700 -0.166364
|
||
|
|
11 55.4489100 -0.185806
|
||
|
|
12 24.9837200 0.045858
|
||
|
|
13 11.8805600 0.508061
|
||
|
|
14 5.66031100 0.506938
|
||
|
|
15 2.49570300 0.094281
|
||
|
|
16 1.17786600 -0.002662
|
||
|
|
17 .520044000 0.002362
|
||
|
|
18 .115965000 -0.000585
|
||
|
|
19 .058938000 0.000473
|
||
|
|
S 19
|
||
|
|
1 3321857.00 0.000001
|
||
|
|
2 497435.600 0.000007
|
||
|
|
3 113202.700 0.000040
|
||
|
|
4 32063.3300 0.000165
|
||
|
|
5 10459.6200 0.000602
|
||
|
|
6 3775.50600 0.001949
|
||
|
|
7 1472.04000 0.005703
|
||
|
|
8 609.933100 0.015003
|
||
|
|
9 265.263400 0.034334
|
||
|
|
10 119.860700 0.064009
|
||
|
|
11 55.4489100 0.074997
|
||
|
|
12 24.9837200 -0.019602
|
||
|
|
13 11.8805600 -0.287022
|
||
|
|
14 5.66031100 -0.454094
|
||
|
|
15 2.49570300 0.091030
|
||
|
|
16 1.17786600 0.711150
|
||
|
|
17 .520044000 0.431033
|
||
|
|
18 .115965000 0.026082
|
||
|
|
19 .058938000 -0.011401
|
||
|
|
S 19
|
||
|
|
1 3321857.00 -0.000019
|
||
|
|
2 497435.600 0.000145
|
||
|
|
3 113202.700 -0.000096
|
||
|
|
4 32063.3300 -0.000040
|
||
|
|
5 10459.6200 -0.000270
|
||
|
|
6 3775.50600 -0.000859
|
||
|
|
7 1472.04000 -0.002367
|
||
|
|
8 609.933100 -0.006806
|
||
|
|
9 265.263400 -0.013876
|
||
|
|
10 119.860700 -0.030553
|
||
|
|
11 55.4489100 -0.026069
|
||
|
|
12 24.9837200 -0.009233
|
||
|
|
13 11.8805600 0.177938
|
||
|
|
14 5.66031100 0.154315
|
||
|
|
15 2.49570300 0.092126
|
||
|
|
16 1.17786600 -1.011507
|
||
|
|
17 .520044000 0.228155
|
||
|
|
18 .115965000 2.120438
|
||
|
|
19 .058938000 -1.264396
|
||
|
|
S 19
|
||
|
|
1 3321857.00 -0.000044
|
||
|
|
2 497435.600 0.000235
|
||
|
|
3 113202.700 -0.000776
|
||
|
|
4 32063.3300 0.003123
|
||
|
|
5 10459.6200 -0.002777
|
||
|
|
6 3775.50600 -0.000245
|
||
|
|
7 1472.04000 -0.004422
|
||
|
|
8 609.933100 -0.010853
|
||
|
|
9 265.263400 -0.022211
|
||
|
|
10 119.860700 -0.051309
|
||
|
|
11 55.4489100 -0.038396
|
||
|
|
12 24.9837200 -0.027469
|
||
|
|
13 11.8805600 0.334854
|
||
|
|
14 5.66031100 0.249386
|
||
|
|
15 2.49570300 0.063812
|
||
|
|
16 1.17786600 -2.416725
|
||
|
|
17 .520044000 2.659151
|
||
|
|
18 .115965000 -0.107649
|
||
|
|
19 .058938000 -2.163285
|
||
|
|
S 18
|
||
|
|
1 497435.600 -0.000002
|
||
|
|
2 113202.700 -0.000009
|
||
|
|
3 32063.3300 -0.000039
|
||
|
|
4 10459.6200 -0.000142
|
||
|
|
5 3775.50600 -0.000462
|
||
|
|
6 1472.04000 -0.001350
|
||
|
|
7 609.933100 -0.003555
|
||
|
|
8 265.263400 -0.008145
|
||
|
|
9 119.860700 -0.015236
|
||
|
|
10 55.4489100 -0.017949
|
||
|
|
11 24.9837200 0.004660
|
||
|
|
12 11.8805600 0.072226
|
||
|
|
13 5.66031100 0.121623
|
||
|
|
14 2.49570300 -0.033728
|
||
|
|
15 1.17786600 -0.247311
|
||
|
|
16 .520044000 -0.282919
|
||
|
|
17 .115965000 0.330853
|
||
|
|
18 .058938000 0.587142
|
||
|
|
S 1
|
||
|
|
1 .026946000 1.0
|
||
|
|
P 14
|
||
|
|
1 5777.37700 0.000184
|
||
|
|
2 1368.67400 0.001611
|
||
|
|
3 444.123300 0.008933
|
||
|
|
4 169.099100 0.036408
|
||
|
|
5 71.1019100 0.112560
|
||
|
|
6 31.9031100 0.252388
|
||
|
|
7 14.8510900 0.380489
|
||
|
|
8 7.08522700 0.310478
|
||
|
|
9 3.32442200 0.088080
|
||
|
|
10 1.54116400 0.003198
|
||
|
|
11 .690520000 0.001368
|
||
|
|
12 .285424000 -0.000388
|
||
|
|
13 .114200000 0.000215
|
||
|
|
14 .045700000 -0.000103
|
||
|
|
P 14
|
||
|
|
1 5777.37700 -0.000063
|
||
|
|
2 1368.67400 -0.000550
|
||
|
|
3 444.123300 -0.003075
|
||
|
|
4 169.099100 -0.012680
|
||
|
|
5 71.1019100 -0.040439
|
||
|
|
6 31.9031100 -0.094168
|
||
|
|
7 14.8510900 -0.151426
|
||
|
|
8 7.08522700 -0.112580
|
||
|
|
9 3.32442200 0.167861
|
||
|
|
10 1.54116400 0.469508
|
||
|
|
11 .690520000 0.420124
|
||
|
|
12 .285424000 0.109000
|
||
|
|
13 .114200000 -0.001283
|
||
|
|
14 .045700000 0.002966
|
||
|
|
P 14
|
||
|
|
1 5777.37700 0.000019
|
||
|
|
2 1368.67400 0.000166
|
||
|
|
3 444.123300 0.000915
|
||
|
|
4 169.099100 0.003824
|
||
|
|
5 71.1019100 0.012062
|
||
|
|
6 31.9031100 0.028626
|
||
|
|
7 14.8510900 0.045374
|
||
|
|
8 7.08522700 0.035737
|
||
|
|
9 3.32442200 -0.063229
|
||
|
|
10 1.54116400 -0.162130
|
||
|
|
11 .690520000 -0.210522
|
||
|
|
12 .285424000 0.130662
|
||
|
|
13 .114200000 0.730442
|
||
|
|
14 .045700000 0.278735
|
||
|
|
P 14
|
||
|
|
1 5777.37700 -0.000502
|
||
|
|
2 1368.67400 0.000528
|
||
|
|
3 444.123300 0.001863
|
||
|
|
4 169.099100 0.007481
|
||
|
|
5 71.1019100 0.025427
|
||
|
|
6 31.9031100 0.054706
|
||
|
|
7 14.8510900 0.103595
|
||
|
|
8 7.08522700 0.062177
|
||
|
|
9 3.32442200 -0.116636
|
||
|
|
10 1.54116400 -0.546479
|
||
|
|
11 .690520000 -0.149439
|
||
|
|
12 .285424000 1.380319
|
||
|
|
13 .114200000 -0.351593
|
||
|
|
14 .045700000 -0.648620
|
||
|
|
P 14
|
||
|
|
1 5777.37700 -0.001877
|
||
|
|
2 1368.67400 0.008515
|
||
|
|
3 444.123300 -0.028833
|
||
|
|
4 169.099100 0.032691
|
||
|
|
5 71.1019100 0.017118
|
||
|
|
6 31.9031100 0.085058
|
||
|
|
7 14.8510900 0.117609
|
||
|
|
8 7.08522700 0.147762
|
||
|
|
9 3.32442200 -0.285006
|
||
|
|
10 1.54116400 -1.188384
|
||
|
|
11 .690520000 1.823099
|
||
|
|
12 .285424000 -0.214340
|
||
|
|
13 .114200000 -1.435702
|
||
|
|
14 .045700000 1.368295
|
||
|
|
P 1
|
||
|
|
1 .018300000 1.0
|
||
|
|
D 10
|
||
|
|
1 155.852700 0.000855
|
||
|
|
2 46.4977100 0.007166
|
||
|
|
3 17.6299900 0.031624
|
||
|
|
4 7.35467200 0.095844
|
||
|
|
5 3.27405100 0.206164
|
||
|
|
6 1.48248200 0.304201
|
||
|
|
7 .661351000 0.325321
|
||
|
|
8 .284826000 0.266612
|
||
|
|
9 .112899000 0.135837
|
||
|
|
10 .045160000 0.021292
|
||
|
|
D 10
|
||
|
|
1 155.852700 -0.000932
|
||
|
|
2 46.4977100 -0.007497
|
||
|
|
3 17.6299900 -0.034017
|
||
|
|
4 7.35467200 -0.104494
|
||
|
|
5 3.27405100 -0.222639
|
||
|
|
6 1.48248200 -0.278423
|
||
|
|
7 .661351000 -0.117841
|
||
|
|
8 .284826000 0.354200
|
||
|
|
9 .112899000 0.530229
|
||
|
|
10 .045160000 0.156631
|
||
|
|
D 10
|
||
|
|
1 155.852700 0.001470
|
||
|
|
2 46.4977100 0.011658
|
||
|
|
3 17.6299900 0.054250
|
||
|
|
4 7.35467200 0.170948
|
||
|
|
5 3.27405100 0.343453
|
||
|
|
6 1.48248200 0.239379
|
||
|
|
7 .661351000 -0.515096
|
||
|
|
8 .284826000 -0.546971
|
||
|
|
9 .112899000 0.551615
|
||
|
|
10 .045160000 0.345187
|
||
|
|
D 10
|
||
|
|
1 155.852700 -0.010581
|
||
|
|
2 46.4977100 0.019183
|
||
|
|
3 17.6299900 0.077500
|
||
|
|
4 7.35467200 0.216710
|
||
|
|
5 3.27405100 0.468644
|
||
|
|
6 1.48248200 -0.305597
|
||
|
|
7 .661351000 -0.942295
|
||
|
|
8 .284826000 1.055866
|
||
|
|
9 .112899000 0.075557
|
||
|
|
10 .045160000 -0.688540
|
||
|
|
D 10
|
||
|
|
1 155.852700 -0.025471
|
||
|
|
2 46.4977100 0.112465
|
||
|
|
3 17.6299900 -0.188272
|
||
|
|
4 7.35467200 -0.261933
|
||
|
|
5 3.27405100 -0.500083
|
||
|
|
6 1.48248200 1.373524
|
||
|
|
7 .661351000 -0.752442
|
||
|
|
8 .284826000 -0.590640
|
||
|
|
9 .112899000 1.396151
|
||
|
|
10 .045160000 -1.066110
|
||
|
|
F 6
|
||
|
|
1 7.32420000 0.026102
|
||
|
|
2 2.92970000 0.116910
|
||
|
|
3 1.17190000 0.321776
|
||
|
|
4 .468800000 0.478243
|
||
|
|
5 .187500000 0.320490
|
||
|
|
6 .075000000 0.064542
|
||
|
|
F 6
|
||
|
|
1 7.32420000 -0.071517
|
||
|
|
2 2.92970000 -0.294881
|
||
|
|
3 1.17190000 -0.537486
|
||
|
|
4 .468800000 0.063026
|
||
|
|
5 .187500000 0.592444
|
||
|
|
6 .075000000 0.173652
|
||
|
|
F 6
|
||
|
|
1 7.32420000 -0.151969
|
||
|
|
2 2.92970000 -0.570309
|
||
|
|
3 1.17190000 -0.042213
|
||
|
|
4 .468800000 0.869527
|
||
|
|
5 .187500000 -0.474579
|
||
|
|
6 .075000000 -0.390566
|
||
|
|
G 4
|
||
|
|
1 3.51160000 0.103754
|
||
|
|
2 1.40630000 0.293990
|
||
|
|
3 .562500000 0.543364
|
||
|
|
4 .225000000 0.355020
|
||
|
|
G 4
|
||
|
|
1 3.51160000 -0.374020
|
||
|
|
2 1.40630000 -0.544225
|
||
|
|
3 .562500000 0.061064
|
||
|
|
4 .225000000 0.652265
|
||
|
|
$END
|