mirror of https://github.com/pfloos/quack
748 lines
20 KiB
Plaintext
748 lines
20 KiB
Plaintext
!----------------------------------------------------------------------
|
|
! Basis Set Exchange
|
|
! Version 2.1.0+44.g1191679.dirty
|
|
! https://www.basissetexchange.org
|
|
!----------------------------------------------------------------------
|
|
! Basis set: 6-311++G(2d,2p)
|
|
! Description: 6-311++G(2d,2p)
|
|
! Role: orbital
|
|
! Version: 0 (Data from the Original Basis Set Exchange)
|
|
!----------------------------------------------------------------------
|
|
|
|
|
|
$DATA
|
|
|
|
HYDROGEN
|
|
S 3
|
|
1 33.86500 0.0254938
|
|
2 5.094790 0.190373
|
|
3 1.158790 0.852161
|
|
S 1
|
|
1 0.325840 1.000000
|
|
S 1
|
|
1 0.102741 1.000000
|
|
S 1
|
|
1 0.0360000 1.0000000
|
|
P 1
|
|
1 1.5000000 1.0000000
|
|
P 1
|
|
1 0.3750000 1.0000000
|
|
|
|
LITHIUM
|
|
S 6
|
|
1 900.4600 0.00228704
|
|
2 134.4330 0.0176350
|
|
3 30.43650 0.0873434
|
|
4 8.626390 0.2809770
|
|
5 2.483320 0.6587410
|
|
6 0.303179 0.118712
|
|
S 3
|
|
1 4.868900 0.0933293
|
|
2 0.856924 0.9430450
|
|
3 0.243227 -0.00279827
|
|
S 1
|
|
1 0.0635070 1.000000
|
|
S 1
|
|
1 0.0243683 1.000000
|
|
S 1
|
|
1 0.0074000 1.0000000
|
|
P 3
|
|
1 4.868900 0.0327661
|
|
2 0.856924 0.1597920
|
|
3 0.243227 0.8856670
|
|
P 1
|
|
1 0.0635070 1.000000
|
|
P 1
|
|
1 0.0243683 1.000000
|
|
P 1
|
|
1 0.0074000 1.0000000
|
|
D 1
|
|
1 0.4000000 1.0000000
|
|
D 1
|
|
1 0.1000000 1.0000000
|
|
|
|
BERYLLIUM
|
|
S 6
|
|
1 1682.800 0.00228574
|
|
2 251.7150 0.0175938
|
|
3 57.41160 0.0863315
|
|
4 16.51710 0.2818350
|
|
5 4.853640 0.6405940
|
|
6 0.626863 0.1444670
|
|
S 3
|
|
1 8.309380 0.108621
|
|
2 1.740750 0.927301
|
|
3 0.485816 -0.00297169
|
|
S 1
|
|
1 0.163613 1.000000
|
|
S 1
|
|
1 0.0567285 1.000000
|
|
S 1
|
|
1 0.0207000 1.0000000
|
|
P 3
|
|
1 8.309380 0.0361344
|
|
2 1.740750 0.216958
|
|
3 0.485816 0.841839
|
|
P 1
|
|
1 0.163613 1.000000
|
|
P 1
|
|
1 0.0567285 1.000000
|
|
P 1
|
|
1 0.0207000 1.0000000
|
|
D 1
|
|
1 0.5100000 1.0000000
|
|
D 1
|
|
1 0.1275000 1.0000000
|
|
|
|
BORON
|
|
S 6
|
|
1 2858.890 0.00215375
|
|
2 428.1400 0.0165823
|
|
3 97.52820 0.0821870
|
|
4 27.96930 0.2766180
|
|
5 8.215770 0.6293160
|
|
6 1.112780 0.1737700
|
|
S 3
|
|
1 13.24150 0.117443
|
|
2 3.001660 0.918002
|
|
3 0.912856 -0.00265105
|
|
S 1
|
|
1 0.315454 1.000000
|
|
S 1
|
|
1 0.0988563 1.000000
|
|
S 1
|
|
1 0.0315000 1.0000000
|
|
P 3
|
|
1 13.24150 0.0418100
|
|
2 3.001660 0.236575
|
|
3 0.912856 0.816214
|
|
P 1
|
|
1 0.315454 1.000000
|
|
P 1
|
|
1 0.0988563 1.000000
|
|
P 1
|
|
1 0.0315000 1.0000000
|
|
D 1
|
|
1 0.8020000 1.0000000
|
|
D 1
|
|
1 0.2005000 1.0000000
|
|
|
|
CARBON
|
|
S 6
|
|
1 4563.240 0.00196665
|
|
2 682.0240 0.0152306
|
|
3 154.9730 0.0761269
|
|
4 44.45530 0.2608010
|
|
5 13.02900 0.6164620
|
|
6 1.827730 0.2210060
|
|
S 3
|
|
1 20.96420 0.114660
|
|
2 4.803310 0.919999
|
|
3 1.459330 -0.00303068
|
|
S 1
|
|
1 0.4834560 1.000000
|
|
S 1
|
|
1 0.1455850 1.000000
|
|
S 1
|
|
1 0.0438000 1.0000000
|
|
P 3
|
|
1 20.96420 0.0402487
|
|
2 4.803310 0.237594
|
|
3 1.459330 0.815854
|
|
P 1
|
|
1 0.4834560 1.000000
|
|
P 1
|
|
1 0.1455850 1.000000
|
|
P 1
|
|
1 0.0438000 1.0000000
|
|
D 1
|
|
1 1.2520000 1.0000000
|
|
D 1
|
|
1 0.3130000 1.0000000
|
|
|
|
NITROGEN
|
|
S 6
|
|
1 6293.480 0.00196979
|
|
2 949.0440 0.0149613
|
|
3 218.7760 0.0735006
|
|
4 63.69160 0.2489370
|
|
5 18.82820 0.6024600
|
|
6 2.720230 0.2562020
|
|
S 3
|
|
1 30.63310 0.111906
|
|
2 7.026140 0.921666
|
|
3 2.112050 -0.00256919
|
|
S 1
|
|
1 0.684009 1.000000
|
|
S 1
|
|
1 0.200878 1.000000
|
|
S 1
|
|
1 0.0639000 1.0000000
|
|
P 3
|
|
1 30.63310 0.0383119
|
|
2 7.026140 0.237403
|
|
3 2.112050 0.817592
|
|
P 1
|
|
1 0.684009 1.000000
|
|
P 1
|
|
1 0.200878 1.000000
|
|
P 1
|
|
1 0.0639000 1.0000000
|
|
D 1
|
|
1 1.8260000 1.0000000
|
|
D 1
|
|
1 0.4565000 1.0000000
|
|
|
|
OXYGEN
|
|
S 6
|
|
1 8588.500 0.00189515
|
|
2 1297.230 0.0143859
|
|
3 299.2960 0.0707320
|
|
4 87.37710 0.2400010
|
|
5 25.67890 0.5947970
|
|
6 3.740040 0.2808020
|
|
S 3
|
|
1 42.11750 0.113889
|
|
2 9.628370 0.920811
|
|
3 2.853320 -0.00327447
|
|
S 1
|
|
1 0.905661 1.000000
|
|
S 1
|
|
1 0.255611 1.000000
|
|
S 1
|
|
1 0.0845000 1.0000000
|
|
P 3
|
|
1 42.11750 0.0365114
|
|
2 9.628370 0.237153
|
|
3 2.853320 0.819702
|
|
P 1
|
|
1 0.905661 1.000000
|
|
P 1
|
|
1 0.255611 1.000000
|
|
P 1
|
|
1 0.0845000 1.0000000
|
|
D 1
|
|
1 2.5840000 1.0000000
|
|
D 1
|
|
1 0.6460000 1.0000000
|
|
|
|
FLUORINE
|
|
S 6
|
|
1 11427.10 0.00180093
|
|
2 1722.350 0.0137419
|
|
3 395.7460 0.0681334
|
|
4 115.1390 0.2333250
|
|
5 33.60260 0.5890860
|
|
6 4.919010 0.2995050
|
|
S 3
|
|
1 55.44410 0.114536
|
|
2 12.63230 0.920512
|
|
3 3.717560 -0.00337804
|
|
S 1
|
|
1 1.165450 1.000000
|
|
S 1
|
|
1 0.321892 1.000000
|
|
S 1
|
|
1 0.1076000 1.0000000
|
|
P 3
|
|
1 55.44410 0.0354609
|
|
2 12.63230 0.237451
|
|
3 3.717560 0.820458
|
|
P 1
|
|
1 1.165450 1.000000
|
|
P 1
|
|
1 0.321892 1.000000
|
|
P 1
|
|
1 0.1076000 1.0000000
|
|
D 1
|
|
1 3.5000000 1.0000000
|
|
D 1
|
|
1 0.8750000 1.0000000
|
|
|
|
NEON
|
|
S 6
|
|
1 13995.70 0.00183276
|
|
2 2117.100 0.0138827
|
|
3 490.4250 0.0680687
|
|
4 143.8330 0.2313280
|
|
5 41.92650 0.5858900
|
|
6 6.156840 0.3058830
|
|
S 3
|
|
1 69.12110 0.1191490
|
|
2 15.83500 0.9173750
|
|
3 4.673260 -0.00405839
|
|
S 1
|
|
1 1.457560 1.000000
|
|
S 1
|
|
1 0.397057 1.000000
|
|
S 1
|
|
1 0.1300000 1.0000000
|
|
P 3
|
|
1 69.12110 0.0356574
|
|
2 15.83500 0.2394770
|
|
3 4.673260 0.8184610
|
|
P 1
|
|
1 1.457560 1.000000
|
|
P 1
|
|
1 0.397057 1.000000
|
|
P 1
|
|
1 0.1300000 1.0000000
|
|
D 1
|
|
1 4.6080000 1.0000000
|
|
D 1
|
|
1 1.1520000 1.0000000
|
|
|
|
SODIUM
|
|
S 6
|
|
1 36166.4 0.001032
|
|
2 5372.58 0.008071
|
|
3 1213.21 0.042129
|
|
4 339.623 0.169789
|
|
5 109.553 0.514621
|
|
6 38.7773 0.379817
|
|
S 3
|
|
1 38.7773 0.374762
|
|
2 14.5759 0.575769
|
|
3 5.26993 0.112933
|
|
S 1
|
|
1 1.82777 1.000000
|
|
S 1
|
|
1 0.619948 1.000000
|
|
S 1
|
|
1 0.057240 1.000000
|
|
S 1
|
|
1 0.024048 1.000000
|
|
S 1
|
|
1 0.0076000 1.0000000
|
|
P 4
|
|
1 144.645 0.011485
|
|
2 33.9074 0.082383
|
|
3 10.6285 0.319658
|
|
4 3.82389 0.701295
|
|
P 2
|
|
1 1.44429 0.638506
|
|
2 0.552621 0.425365
|
|
P 1
|
|
1 0.188720 1.000000
|
|
P 1
|
|
1 0.046501 1.000000
|
|
P 1
|
|
1 0.016285 1.000000
|
|
P 1
|
|
1 0.0076000 1.0000000
|
|
D 1
|
|
1 0.3500000 1.0000000
|
|
D 1
|
|
1 0.0875000 1.0000000
|
|
|
|
MAGNESIUM
|
|
S 6
|
|
1 43866.5 0.000918
|
|
2 6605.37 0.007047
|
|
3 1513.26 0.035941
|
|
4 432.317 0.141461
|
|
5 142.149 0.426764
|
|
6 51.3983 0.497975
|
|
S 3
|
|
1 51.3983 0.251355
|
|
2 19.9196 0.618671
|
|
3 8.02474 0.188417
|
|
S 1
|
|
1 2.50817 1.000000
|
|
S 1
|
|
1 0.871531 1.000000
|
|
S 1
|
|
1 0.108188 1.000000
|
|
S 1
|
|
1 0.040130 1.000000
|
|
S 1
|
|
1 0.0146000 1.0000000
|
|
P 4
|
|
1 193.854 0.010188
|
|
2 45.4420 0.075360
|
|
3 14.1864 0.307419
|
|
4 5.05751 0.717575
|
|
P 2
|
|
1 1.888610 0.667339
|
|
2 0.722652 0.394649
|
|
P 1
|
|
1 0.236417 1.000000
|
|
P 1
|
|
1 0.093358 1.000000
|
|
P 1
|
|
1 0.034809 1.000000
|
|
P 1
|
|
1 0.0146000 1.0000000
|
|
D 1
|
|
1 0.3500000 1.0000000
|
|
D 1
|
|
1 0.0875000 1.0000000
|
|
|
|
ALUMINUM
|
|
S 6
|
|
1 54866.489 0.000839
|
|
2 8211.7665 0.006527
|
|
3 1866.1761 0.033666
|
|
4 531.12934 0.132902
|
|
5 175.11797 0.401266
|
|
6 64.005500 0.531338
|
|
S 3
|
|
1 64.005500 0.202305
|
|
2 25.292507 0.624790
|
|
3 10.534910 0.227439
|
|
S 1
|
|
1 3.2067110 1.000000
|
|
S 1
|
|
1 1.152555 1.000000
|
|
S 1
|
|
1 0.1766780 1.000000
|
|
S 1
|
|
1 0.0652370 1.000000
|
|
S 1
|
|
1 0.0318000 1.0000000
|
|
P 4
|
|
1 259.28362 0.009448
|
|
2 61.076870 0.070974
|
|
3 19.303237 0.295636
|
|
4 7.0108820 0.728219
|
|
P 2
|
|
1 2.6738650 0.644467
|
|
2 1.0365960 0.417413
|
|
P 1
|
|
1 0.3168190 1.000000
|
|
P 1
|
|
1 0.1142570 1.000000
|
|
P 1
|
|
1 0.041397 1.000000
|
|
P 1
|
|
1 0.0318000 1.0000000
|
|
D 1
|
|
1 0.6500000 1.0000000
|
|
D 1
|
|
1 0.1625000 1.0000000
|
|
|
|
SILICON
|
|
S 6
|
|
1 69379.230 0.000757
|
|
2 10354.940 0.005932
|
|
3 2333.8796 0.031088
|
|
4 657.14295 0.124967
|
|
5 214.30113 0.386897
|
|
6 77.629168 0.554888
|
|
S 3
|
|
1 77.629168 0.177881
|
|
2 30.630807 0.627765
|
|
3 12.801295 0.247623
|
|
S 1
|
|
1 3.9268660 1.000000
|
|
S 1
|
|
1 1.4523430 1.000000
|
|
S 1
|
|
1 0.256234 1.000000
|
|
S 1
|
|
1 0.094279 1.000000
|
|
S 1
|
|
1 0.0331000 1.0000000
|
|
P 4
|
|
1 335.48319 0.008866
|
|
2 78.900366 0.068299
|
|
3 24.988150 0.290958
|
|
4 9.2197110 0.732117
|
|
P 2
|
|
1 3.6211400 0.619879
|
|
2 1.4513100 0.439148
|
|
P 1
|
|
1 0.504977 1.000000
|
|
P 1
|
|
1 0.186317 1.000000
|
|
P 1
|
|
1 0.065432 1.000000
|
|
P 1
|
|
1 0.0331000 1.0000000
|
|
D 1
|
|
1 0.9000000 1.0000000
|
|
D 1
|
|
1 0.2250000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 6
|
|
1 77492.4 0.000781
|
|
2 11605.8 0.006068
|
|
3 2645.96 0.031160
|
|
4 754.976 0.123431
|
|
5 248.755 0.378209
|
|
6 91.1565 0.563262
|
|
S 3
|
|
1 91.1565 0.160255
|
|
2 36.2257 0.627647
|
|
3 15.2113 0.263849
|
|
S 1
|
|
1 4.79417 1.000000
|
|
S 1
|
|
1 1.80793 1.000000
|
|
S 1
|
|
1 0.356816 1.000000
|
|
S 1
|
|
1 0.114783 1.000000
|
|
S 1
|
|
1 0.0348000 1.0000000
|
|
P 4
|
|
1 384.843 0.009206
|
|
2 90.5521 0.069874
|
|
3 29.1339 0.292470
|
|
4 10.8862 0.728103
|
|
P 2
|
|
1 4.35259 0.628349
|
|
2 1.77706 0.428044
|
|
P 1
|
|
1 0.697005 1.000000
|
|
P 1
|
|
1 0.253532 1.000000
|
|
P 1
|
|
1 0.068493 1.000000
|
|
P 1
|
|
1 0.0348000 1.0000000
|
|
D 1
|
|
1 1.1000000 1.0000000
|
|
D 1
|
|
1 0.2750000 1.0000000
|
|
|
|
SULFUR
|
|
S 6
|
|
1 93413.4 0.000743
|
|
2 13961.7 0.005793
|
|
3 3169.91 0.029954
|
|
4 902.456 0.119028
|
|
5 297.158 0.368432
|
|
6 108.702 0.577299
|
|
S 3
|
|
1 108.702 0.143186
|
|
2 43.1553 0.624465
|
|
3 18.1079 0.283366
|
|
S 1
|
|
1 5.56009 1.000000
|
|
S 1
|
|
1 2.13183 1.000000
|
|
S 1
|
|
1 0.420403 1.000000
|
|
S 1
|
|
1 0.136045 1.000000
|
|
S 1
|
|
1 0.0405000 1.0000000
|
|
P 4
|
|
1 495.040 0.008309
|
|
2 117.221 0.064024
|
|
3 37.7749 0.277614
|
|
4 14.0584 0.745076
|
|
P 2
|
|
1 5.56574 0.613712
|
|
2 2.26297 0.443818
|
|
P 1
|
|
1 0.807994 1.000000
|
|
P 1
|
|
1 0.277460 1.000000
|
|
P 1
|
|
1 0.077141 1.000000
|
|
P 1
|
|
1 0.0405000 1.0000000
|
|
D 1
|
|
1 1.3000000 1.0000000
|
|
D 1
|
|
1 0.3250000 1.0000000
|
|
|
|
CHLORINE
|
|
S 6
|
|
1 105819.0 0.000738
|
|
2 15872.00 0.005718
|
|
3 3619.650 0.029495
|
|
4 1030.800 0.117286
|
|
5 339.9080 0.362949
|
|
6 124.5380 0.584149
|
|
S 3
|
|
1 124.5380 0.134177
|
|
2 49.51350 0.624250
|
|
3 20.80560 0.291756
|
|
S 1
|
|
1 6.583460 1.000000
|
|
S 1
|
|
1 2.564680 1.000000
|
|
S 1
|
|
1 0.559763 1.000000
|
|
S 1
|
|
1 0.183273 1.000000
|
|
S 1
|
|
1 0.0483000 1.0000000
|
|
P 5
|
|
1 589.7760 0.002391
|
|
2 139.8490 0.018504
|
|
3 45.14130 0.081377
|
|
4 16.87330 0.221552
|
|
5 6.741100 0.772569
|
|
P 2
|
|
1 6.741100 -1.572244
|
|
2 2.771520 0.992389
|
|
P 1
|
|
1 1.023870 1.000000
|
|
P 1
|
|
1 0.381368 1.000000
|
|
P 1
|
|
1 0.109437 1.000000
|
|
P 1
|
|
1 0.0483000 1.0000000
|
|
D 1
|
|
1 1.5000000 1.0000000
|
|
D 1
|
|
1 0.3750000 1.0000000
|
|
|
|
ARGON
|
|
S 6
|
|
1 118022.38 0.000747
|
|
2 17683.541 0.005790
|
|
3 4027.7657 0.029919
|
|
4 1145.3977 0.119206
|
|
5 377.16375 0.369028
|
|
6 138.15969 0.576459
|
|
S 3
|
|
1 138.15969 0.143927
|
|
2 54.989117 0.622938
|
|
3 23.170667 0.283964
|
|
S 1
|
|
1 7.3778600 1.000000
|
|
S 1
|
|
1 2.9236880 1.000000
|
|
S 1
|
|
1 0.6504050 1.000000
|
|
S 1
|
|
1 0.2328250 1.000000
|
|
S 1
|
|
1 0.0600000 1.0000000
|
|
P 5
|
|
1 663.06201 0.003082
|
|
2 157.09281 0.024165
|
|
3 50.231100 0.108223
|
|
4 18.635345 0.294192
|
|
5 7.4465370 0.687862
|
|
P 2
|
|
1 7.4465370 -0.1214482
|
|
2 3.0956980 0.1632370
|
|
P 1
|
|
1 1.1064630 1.000000
|
|
P 1
|
|
1 0.4156010 1.000000
|
|
P 1
|
|
1 0.1454490 1.000000
|
|
P 1
|
|
1 0.0600000 1.0000000
|
|
D 1
|
|
1 1.7000000 1.0000000
|
|
D 1
|
|
1 0.4250000 1.0000000
|
|
|
|
POTASSIUM
|
|
S 6
|
|
1 182594. 0.000227747
|
|
2 27369.0 0.00176640
|
|
3 6229.17 0.00919497
|
|
4 1764.58 0.03745510
|
|
5 577.051 0.12204500
|
|
6 210.249 0.29899000
|
|
S 2
|
|
1 82.6178 0.405147
|
|
2 33.2332 0.292532
|
|
S 1
|
|
1 8.10649 1.000000
|
|
S 1
|
|
1 3.33403 1.000000
|
|
S 1
|
|
1 0.845544 1.000000
|
|
S 1
|
|
1 0.3282160 1.000000
|
|
S 1
|
|
1 0.0364035 1.000000
|
|
S 1
|
|
1 0.0176463 1.000000
|
|
S 1
|
|
1 0.0047000 1.0000000
|
|
P 3
|
|
1 891.054 0.00218429
|
|
2 211.016 0.0175891
|
|
3 67.6714 0.0817775
|
|
P 3
|
|
1 25.2715 0.245656
|
|
2 10.1390 0.433984
|
|
3 4.20186 0.362377
|
|
P 1
|
|
1 1.62507 1.000000
|
|
P 1
|
|
1 0.64377 1.000000
|
|
P 1
|
|
1 0.24613 1.000000
|
|
P 1
|
|
1 0.04544 1.000000
|
|
P 1
|
|
1 0.01616 1.000000
|
|
P 1
|
|
1 0.0047000 1.0000000
|
|
D 3
|
|
1 13.37 0.0316016
|
|
2 3.421 0.156879
|
|
3 1.063 0.390582
|
|
D 1
|
|
1 0.4580000 1.0000000
|
|
D 1
|
|
1 0.1145000 1.0000000
|
|
|
|
CALCIUM
|
|
S 6
|
|
1 202699. 0.000222964
|
|
2 30382.5 0.00172932
|
|
3 6915.08 0.00900226
|
|
4 1959.02 0.0366699
|
|
5 640.936 0.119410
|
|
6 233.977 0.291825
|
|
S 2
|
|
1 92.2892 0.404415
|
|
2 37.2545 0.296313
|
|
S 1
|
|
1 9.13198 1.000000
|
|
S 1
|
|
1 3.81779 1.000000
|
|
S 1
|
|
1 1.04935 1.000000
|
|
S 1
|
|
1 0.428660 1.000000
|
|
S 1
|
|
1 0.0628226 1.000000
|
|
S 1
|
|
1 0.0260162 1.000000
|
|
S 1
|
|
1 0.0071000 1.0000000
|
|
P 3
|
|
1 1019.76 0.00205986
|
|
2 241.596 0.01665010
|
|
3 77.6370 0.07776460
|
|
P 3
|
|
1 29.1154 0.241806
|
|
2 11.7626 0.432578
|
|
3 4.92289 0.367325
|
|
P 1
|
|
1 1.90645 1.000000
|
|
P 1
|
|
1 0.73690 1.000000
|
|
P 1
|
|
1 0.27642 1.000000
|
|
P 1
|
|
1 0.06027 1.000000
|
|
P 1
|
|
1 0.01791 1.000000
|
|
P 1
|
|
1 0.0071000 1.0000000
|
|
D 3
|
|
1 15.08 0.0368947
|
|
2 3.926 0.1778200
|
|
3 1.233 0.4255130
|
|
D 1
|
|
1 0.5200000 1.0000000
|
|
D 1
|
|
1 0.1300000 1.0000000
|
|
$END |