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|
$Basis = Almlof-Taylor-ANO
$ Supported elements
$ H He Li Be B C N O F Ne
$
$ REFERENCE
$ J. Almlof and P.R. Taylor, J. Chem. Phys., 86, 4070 (1987)
$
a 1
$ HYDROGEN
* s-type ANO's (max 6 functions can be used)
8 6
402.0099 60.24196 13.73217 3.904505 1.282709 0.465544 0.181120 0.072791
-0.000242 -0.000356 -0.000419 0.000341 0.000368 0.010923
-0.001776 -0.001274 -0.003615 -0.019538 0.004725 -0.111092
-0.009897 -0.018493 -0.017507 0.051377 0.069466 1.457387
-0.034765 -0.017519 -0.163684 -1.320052 0.730300 -2.092976
-0.121376 -0.457431 -1.177592 1.740413 -2.044682 1.863476
-0.220777 -0.322280 1.845239 -0.668402 3.031953 -1.367516
-0.190184 0.578838 -0.711784 -0.499035 -2.923384 0.808727
-0.050657 0.118148 -0.171249 0.542970 1.399653 -0.281226
* p-type ANO's (max 4 functions can be used)
6 4
9.88 3.95 1.58 0.63 0.25 0.10
0.003085 -0.017351 0.003736 -0.016538
0.002969 0.021253 -0.274218 1.305613
0.083876 -0.552816 -0.774419 -1.815533
0.325133 -0.152899 1.369931 1.147340
0.189603 0.524846 -0.735683 -0.239754
0.017708 0.014111 -0.022704 -0.174089
* d-type ANO's (max 3 functions can be used)
4 3
4.00 1.60 0.64 0.26
0.001265 -0.033799 0.394173
-0.159915 -0.659229 0.299118
-0.382208 0.215745 -0.895843
-0.100487 0.321384 0.678222
* f-type ANO's (max 3 functions can be used)
3 2
2.50 1.00 0.40
-0.040897 -0.266290
-0.261579 -0.127005
-0.104000 0.308426
a 2
$ HELIUM
* s-type ANO's (max 7 functions can be used)
10 4
4840.8886 723.10892 164.29971 46.636262 15.277787 5.526897 2.132879 0.849674
0.343643 0.138709
0.000060 -0.000088 0.000127 0.000240
0.000464 -0.000687 0.001141 0.000766
0.002430 -0.003622 0.005028 0.013179
0.010031 -0.015501 0.030242 0.019825
0.034417 -0.060347 0.135043 0.572206
0.097129 -0.234521 0.842550 1.040777
0.213086 -0.604942 0.146941 -3.133634
0.344343 -0.221018 -1.737074 2.343859
0.349800 0.719938 0.613038 0.084874
0.122949 0.351682 0.550535 -0.795778
* p-type ANO's (max 4 functions can be used)
6 3
9.88 3.95 1.58 0.63 0.25 0.10
-0.022610 0.104419 -0.501232
-0.109536 0.586409 -0.813575
-0.438032 0.476857 1.583776
-0.472732 -0.769859 -0.468456
-0.099658 -0.235622 -0.505267
-0.000936 -0.004542 0.026841
* d-type ANO's (max 3 functions can be used)
4 2
4.74 1.90 0.76 0.30
-0.142182 0.732344
-0.530245 0.286329
-0.437889 -0.774218
-0.043336 -0.116380
* f-type ANO's (max 3 functions can be used)
3 1
3.60 1.44 0.58
0.391830
0.617814
0.146011
a 3
$ LITHIUM
* s-type ANO's (max 7 functions can be used)
14 5
9497.9344 1416.8112 321.45994 91.124163 29.999891 11.017631 4.372801 1.831256
0.802261 0.362648 0.113995 0.051237 0.022468 0.007860
0.000106 0.000017 -0.000008 0.000026 -0.000021
0.000825 0.000136 -0.000062 0.000162 -0.000185
0.004328 0.000715 -0.000328 0.001184 -0.000807
0.017820 0.002949 -0.001344 0.003041 -0.004295
0.059877 0.010048 -0.004634 0.018977 -0.010734
0.162269 0.027891 -0.012789 0.021893 -0.048022
0.338376 0.061900 -0.029078 0.157101 -0.065236
0.505903 0.106172 -0.050306 -0.030982 -0.203415
0.428846 0.147411 -0.067773 0.682350 -0.271518
0.123023 0.123504 -0.121547 -0.470313 0.717004
0.003837 -0.253606 0.924407 -3.462195 -0.628776
-0.001059 -0.626693 -0.298116 2.876940 1.522387
-0.000031 -0.289615 -0.716545 -0.044998 -0.123112
0.000134 -0.006455 -0.006817 -0.292442 -0.495551
* p-type ANO's (max 6 functions can be used)
9 3
13.119504 3.077424 1.098800 0.435778 0.180243 0.076133 0.032546 0.014018
0.004906
-0.001579 0.000299 -0.003987
-0.007259 0.033445 0.008599
-0.024535 -0.044572 -0.192430
-0.024711 0.622325 -0.116427
-0.255509 -1.128491 2.204738
-0.650967 0.321334 -1.701415
-0.221829 0.622920 0.813280
-0.008684 -0.049354 -0.317161
0.001829 0.003149 0.097014
* d-type ANO's (max 4 functions can be used)
4 2
0.450000 0.157500 0.055125 0.019294
0.175772 -0.125000
-0.863208 1.771198
-0.641060 -1.656373
0.104046 0.238643
* f-type ANO's (max 3 functions can be used)
3 2
0.240000 0.096000 0.038400
0.296071 -1.721365
1.134682 1.176213
-0.121545 0.082800
a 4
$ BERYLLIUM
* s-type ANO's (max 7 functions can be used)
12 6
11781.69 1760.98 398.404 111.638 35.8247 12.7216 4.87486 1.967869
0.830394 0.258705 0.106756 0.043102
0.000120 -0.000023 -0.000029 -0.001156 -0.002422 -0.018354
0.000939 -0.000180 -0.000233 0.000817 0.010849 0.082350
0.004954 -0.000948 -0.001192 0.001374 -0.046734 -0.286873
0.020707 -0.004023 -0.005219 0.010166 0.048105 0.877298
0.070917 -0.013928 -0.017636 0.015825 0.013857 -2.477205
0.186345 -0.039102 -0.052472 0.140474 0.248480 4.615450
0.351342 -0.081609 -0.105272 -0.003591 -0.012397 -3.615509
0.381197 -0.135583 -0.205691 0.877544 1.397963 0.467284
0.137804 -0.097432 -0.120877 -1.262957 -3.703580 0.952885
0.004371 0.292973 1.441874 -1.194416 4.906569 -0.964278
-0.000417 0.619529 -0.230672 3.146666 -4.370736 0.702000
0.000050 0.225843 -1.007825 -1.944813 1.754137 -0.245880
* p-type ANO's (max 7 functions can be used)
7 5
4.95 1.98 0.79 0.32 0.13 0.05 0.02
0.012746 -0.009580 -0.056271 -0.106650 -0.113028
0.021455 -0.010486 -0.040699 -0.272584 0.304315
0.087012 -0.032140 -0.549217 -1.249293 -1.029368
0.195912 -0.475775 -0.727116 2.330344 2.208196
0.352944 -0.555577 1.422138 -1.476230 -3.156290
0.410016 0.671209 -0.260547 0.041780 3.252569
0.170807 0.419823 -0.399147 0.440812 -1.849004
* d-type ANO's (max 4 functions can be used)
4 3
0.95 0.38 0.15 0.06
0.022839 -0.086620 -0.566187
0.213684 1.075511 -0.477258
0.507574 -0.200477 1.507491
0.424650 -0.627215 -1.099033
* f-type ANO's (max 3 functions can be used)
3 2
0.72 0.29 0.12
0.097110 -0.580388
0.613874 -0.485019
0.424524 0.940739
a 5
$ BORON
* s-type ANO's (max 7 functions can be used)
13 6
46535.63 6970.783 1586.432 449.3104 146.5617 52.88387 20.55825 8.434628
3.607517 1.567314 0.459387 0.183777 0.072352
0.000038 0.000007 -0.000010 -0.000016 -0.000028 0.000029
0.000299 0.000058 -0.000078 -0.000085 -0.000133 0.000693
0.001568 0.000304 -0.000425 -0.000733 -0.001334 0.000071
0.006562 0.001265 -0.001687 -0.001500 -0.002115 0.020573
0.023191 0.004571 -0.006494 -0.012664 -0.024103 -0.012861
0.069777 0.013873 -0.018372 -0.011885 -0.017269 0.363355
0.171617 0.036846 -0.054677 -0.130981 -0.281773 -0.119089
0.319974 0.075570 -0.098844 -0.000911 0.091928 2.465489
0.375777 0.131180 -0.221627 -0.743566 -1.661949 -5.556509
0.182544 0.104066 -0.108733 0.880546 3.748251 4.567951
0.007889 -0.294875 1.367300 1.594506 -4.367124 -2.562676
-0.009326 -0.595194 -0.160536 -3.362576 3.721124 1.623226
-0.002376 -0.252468 -1.010456 1.999860 -1.457942 -0.527045
* p-type ANO's (max 7 functions can be used)
8 5
69.07083 16.31631 5.115536 1.821835 0.713452 0.292123 0.121145 0.049631
0.000788 -0.000678 -0.002128 0.004295 0.011496
0.006054 -0.004642 -0.021376 0.045542 -0.010438
0.026815 -0.019109 -0.085740 0.227155 0.599025
0.087676 -0.023670 -0.442491 1.203824 0.053560
0.229915 -0.448901 -0.792860 -1.781172 -1.748119
0.392825 -0.555594 1.273422 0.555181 3.139656
0.359187 0.675672 0.068690 0.839504 -3.126050
0.126706 0.489832 -0.643520 -0.866332 1.578352
* d-type ANO's (max 4 functions can be used)
6 4
4.94 1.98 0.79 0.32 0.13 0.05
0.004947 0.001242 -0.033289 -0.038632
0.021163 0.029549 0.497184 -1.447720
0.228432 -0.852441 0.701245 1.917518
0.554002 -0.056274 -1.563531 -1.379675
0.335849 0.792354 0.938483 0.428678
0.031559 0.052314 0.134316 0.261590
* f-type ANO's (max 3 functions can be used)
4 3
2.37 0.95 0.38 0.15
-0.000633 0.023422 -0.313171
0.268522 -0.976011 -0.650011
0.656988 0.302812 1.383574
0.236174 0.585953 -1.121513
* g-type ANO's (max 3 functions can be used)
2 2
1.14 0.46
0.022612 -0.091817
0.061839 0.071538
a 6
$ CARBON
* s-type ANO's (max 7 functions can be used)
13 6
50557.50 7524.786 1694.328 472.8228 151.7108 53.91875 20.65931 8.383976
3.577015 1.547118 0.613013 0.246068 0.099087
-0.000055 0.000012 0.000015 -0.000021 0.000027 -0.000040
-0.000434 0.000093 0.000113 -0.000150 0.000243 -0.000570
-0.002316 0.000499 0.000619 -0.000927 0.001060 -0.001121
-0.009872 0.002130 0.002573 -0.003293 0.006084 -0.015785
-0.035217 0.007730 0.009710 -0.015280 0.015497 -0.012418
-0.104184 0.023564 0.028622 -0.036183 0.084167 -0.282874
-0.241255 0.059522 0.078407 -0.141529 0.129583 -0.019967
-0.383929 0.114336 0.140868 -0.158337 0.535215 -2.125622
-0.308219 0.152281 0.257204 -0.619878 0.140466 6.175862
-0.068528 0.015144 -0.145945 1.629238 -3.383581 -7.110109
-0.000830 -0.377171 -1.280769 0.368621 5.478225 5.217532
-0.000782 -0.544696 0.305096 -2.658179 -4.600523 -2.923407
0.000040 -0.211886 0.939557 1.838912 1.860274 0.936853
* p-type ANO's (max 7 functions can be used)
8 5
83.33316 19.55761 6.080365 2.179317 0.865150 0.361944 0.154740 0.065429
0.001259 -0.001428 -0.003397 -0.008253 0.019686
0.009684 -0.012110 -0.034897 -0.046337 0.016115
0.042925 -0.043938 -0.145801 -0.453318 1.171267
0.135075 -0.171555 -0.714105 -0.845806 -1.580720
0.287774 -0.607195 -0.144719 2.234981 0.519955
0.381931 -0.112436 1.338070 -1.756407 1.226166
0.295700 0.705975 -0.515613 0.104481 -2.187095
0.089427 0.294633 -0.424749 0.589521 1.384334
* d-type ANO's (max 4 functions can be used)
6 4
7.12 2.85 1.14 0.46 0.18 0.07
0.006043 -0.002257 0.042283 0.084316
0.032352 -0.081426 -0.651129 1.356715
0.268056 -0.881600 -0.356793 -1.994430
0.562915 0.189866 1.392676 1.557349
0.294757 0.677395 -1.042108 -0.598329
0.018572 0.016009 -0.047233 -0.184022
* f-type ANO's (max 3 functions can be used)
4 3
3.42 1.37 0.55 0.22
-0.008675 0.057745 -0.432952
-0.317713 0.971363 -0.415984
-0.648192 -0.455924 1.257485
-0.187225 -0.494937 -1.143525
* 6-type ANO's (max 3 functions can be used)
2 2
1.64 0.66
0.220774 -0.770108
0.502049 0.624304
a 7
$ NITROGEN
* s-type ANO's (max 7 functions can be used)
13 7
74761.72 11123.65 2512.606 703.7773 225.4788 79.61581 30.23728 12.26362
5.265086 2.333471 0.901856 0.358336 0.141093
0.000050 0.000011 -0.000013 0.000019 -0.000025 -0.000033 -0.000131
0.000394 0.000087 -0.000100 0.000138 -0.000221 -0.000541 -0.000184
0.002088 0.000463 -0.000542 0.000849 -0.001007 -0.000742 -0.007546
0.008906 0.001978 -0.002261 0.002991 -0.005289 -0.015386 0.002794
0.032081 0.007244 -0.008565 0.014071 -0.015614 -0.004564 -0.178796
0.097424 0.022646 -0.026014 0.033713 -0.071498 -0.267164 -0.118342
0.231729 0.058698 -0.072216 0.135285 -0.145627 0.036575 -2.443853
0.377539 0.114577 -0.133809 0.158603 -0.480543 -2.412452 6.245076
0.318623 0.154472 -0.239453 0.619725 -0.434521 6.610249 -7.144969
0.082577 0.023770 0.077495 -1.372277 3.661473 -7.177798 5.026206
0.003102 -0.365365 1.180491 -0.847886 -5.397434 4.899109 -2.629398
0.000537 -0.539098 -0.051204 2.899050 4.313270 -2.664395 1.257226
0.000084 -0.236162 -1.073742 -1.827273 -1.675101 0.830628 -0.367332
* p-type ANO's (max 7 functions can be used)
8 6
126.6666 29.83739 9.394038 3.405104 1.350000 0.557696 0.232449 0.094264
0.001159 -0.001540 -0.002930 0.006370 0.016787 -0.020603
0.009076 -0.012751 -0.032040 0.044259 0.006963 -0.098569
0.041064 -0.054415 -0.130084 0.359974 0.991038 -1.301735
0.130854 -0.195989 -0.657283 0.966381 -0.980747 2.767153
0.281167 -0.572394 -0.230598 -2.125519 -0.390120 -3.506876
0.379448 -0.120855 1.350351 1.362075 2.015321 3.454804
0.308450 0.679781 -0.465995 0.263671 -2.561992 -2.596861
0.100219 0.302652 -0.472457 -0.727179 1.466303 1.145473
* d-type ANO's (max 4 functions can be used)
6 4
9.88 3.95 1.58 0.63 0.25 0.10
-0.007589 0.006939 0.039283 0.128928
-0.039471 0.138131 -0.692647 1.272238
-0.295252 0.840380 -0.237645 -1.961786
-0.557248 -0.233511 1.334879 1.567147
-0.267442 -0.645342 -1.063286 -0.598965
-0.022549 -0.024803 -0.041841 -0.201487
* f-type ANO's (max 3 functions can be used)
4 3
4.74 1.90 0.76 0.30
-0.015633 0.098551 0.492500
-0.331439 0.940625 0.309226
-0.641922 -0.477682 -1.169423
-0.179149 -0.478952 1.113987
* g-type ANO's (max 3 functions can be used)
2 2
2.28 0.91
-0.101690 0.336555
-0.218289 -0.275608
a 8
$ OXYGEN
* s-type ANO's (max 7 functions can be used)
13 7
105374.9 15679.24 3534.545 987.3652 315.9788 111.6543 42.69945 17.39560
7.438309 3.222862 1.253877 0.495155 0.191665
-0.000046 0.000010 -0.000013 -0.000018 0.000023 0.000026 0.000129
-0.000361 0.000082 -0.000099 -0.000124 0.000201 0.000516 0.000027
-0.001920 0.000438 -0.000538 -0.000819 0.000892 0.000403 0.007865
-0.008206 0.001875 -0.002249 -0.002651 0.005000 0.015059 -0.009599
-0.029725 0.006909 -0.008573 -0.013902 0.013048 -0.003270 0.191970
-0.090452 0.021587 -0.026009 -0.028890 0.068218 0.260354 -0.043431
-0.217402 0.056473 -0.072913 -0.137142 0.114918 -0.135262 2.801105
-0.368720 0.113245 -0.139884 -0.128323 0.512689 2.658107 -6.419555
-0.337277 0.160700 -0.260578 -0.717294 0.423285 -6.650689 6.878289
-0.096808 0.033672 0.072981 1.553181 -3.643658 7.068165 -4.702919
-0.002669 -0.360244 1.285286 0.573748 5.381736 -4.851176 2.483820
-0.001198 -0.547066 -0.224648 -2.684091 -4.301668 2.615665 -1.173045
0.000031 -0.238532 -0.966820 1.772327 1.689285 -0.817695 0.341451
* p-type ANO's (max 7 functions can be used)
8 7
200.0000 46.53337 14.62181 5.313066 2.102525 0.850223 0.337597 0.128892
-0.000897 -0.001170 0.001820 0.002565 -0.007372 -0.026649 -0.013432
-0.007402 -0.009536 0.020119 0.037524 -0.021925 -0.002598 -1.546402
-0.035085 -0.046191 0.082495 0.147452 -0.449390 -1.714852 1.941010
-0.115793 -0.154755 0.422031 0.976999 -0.688819 2.942558 -1.610567
-0.258867 -0.487739 0.587292 -0.989148 2.469487 -2.908694 1.124692
-0.372168 -0.273960 -1.080478 -0.585557 -3.196815 2.131058 -0.671122
-0.336295 0.566424 -0.229096 1.671555 2.537771 -1.198052 0.327161
-0.140077 0.460619 0.823293 -1.142214 -1.112723 0.423892 -0.104336
* d-type ANO's (max 4 functions can be used)
6 6
12.65 5.06 2.02 0.81 0.32 0.13
0.009119 -0.006998 0.018186 -0.132136 0.667008 -1.475098
0.049617 -0.179980 -0.703947 -1.233690 -0.430212 1.972610
0.330495 -0.796089 -0.166310 1.948541 -0.301021 -1.746423
0.551857 0.279497 1.251742 -1.534615 1.079226 1.468037
0.230948 0.624143 -0.998267 0.514617 -1.708159 -1.239308
0.019148 0.044391 -0.094737 0.271449 1.428845 0.762431
* f-type ANO's (max 3 functions can be used)
4 4
6.07 2.43 0.97 0.39
0.024630 0.134170 -0.527960 1.299856
0.330576 0.843333 -0.321989 -1.640751
0.602600 -0.315933 1.208772 1.307868
0.230568 -0.580666 -1.074977 -0.674416
* g-type ANO's (max 3 functions can be used)
2 2
3.11 1.24
0.206885 -0.769523
0.514253 0.608696
a 9
$ FLUORINE
* s-type ANO's (max 7 functions can be used)
13 5
103109.5 15281.01 3441.539 967.0948 314.0353 113.4423 44.64473 18.94287
8.532743 3.919401 1.568157 0.623290 0.240861
-0.000064 0.000015 0.000019 0.000026 -0.000029
-0.000503 0.000117 0.000145 0.000180 -0.000292
-0.002668 0.000621 0.000783 0.001159 -0.001044
-0.011200 0.002616 0.003236 0.003783 -0.007517
-0.039097 0.009306 0.011877 0.018861 -0.012561
-0.112263 0.027721 0.034513 0.037668 -0.102506
-0.247199 0.067355 0.090200 0.171226 -0.058826
-0.368004 0.122466 0.157367 0.124901 -0.835659
-0.290863 0.151291 0.271584 0.828972 0.383816
-0.078165 0.007970 -0.175650 -2.097659 2.923816
-0.003566 -0.371551 -1.330309 0.189516 -5.174471
-0.000828 -0.541431 0.429562 2.177270 4.409498
-0.000099 -0.224182 0.847667 -1.640569 -1.809366
* p-type ANO's (max 7 functions can be used)
8 4
245.3303 56.91901 17.60457 6.274995 2.447030 0.995060 0.403973 0.154810
0.000991 -0.001341 0.001951 -0.003529
0.008313 -0.011638 0.023985 -0.036530
0.040851 -0.056092 0.094178 -0.214649
0.135691 -0.208630 0.546877 -1.030307
0.281048 -0.532629 0.395190 1.592455
0.360529 -0.137046 -1.269725 -0.321087
0.314310 0.598996 0.179966 -1.096566
0.132717 0.375471 0.644577 1.002414
* d-type ANO's (max 4 functions can be used)
6 3
16.01 6.40 2.56 1.02 0.41 0.16
-0.010626 -0.009184 0.009537
-0.055418 -0.211056 -0.748953
-0.354098 -0.776653 -0.050937
-0.545329 0.327502 1.193008
-0.207019 0.595853 -1.026690
-0.020040 0.047261 -0.073271
* f-type ANO's (max 3 functions can be used)
4 2
7.68 3.07 1.23 0.49
0.027929 0.170267
0.352296 0.822597
0.601979 -0.365360
0.204756 -0.556483
* g-type ANO's (max 3 functions can be used)
2 1
3.69 1.48
0.242250
0.484800
a 10
$ NEON
* s-type ANO's (max 7 functions can be used)
13 5
166165.1 23107.52 5060.154 1384.612 436.5126 153.4715 59.38909 24.86197
11.01570 4.965175 1.936503 0.765728 0.295538
-0.000047 0.000011 0.000014 0.000020 0.000020
-0.000401 0.000094 0.000118 0.000145 0.000233
-0.002193 0.000518 0.000664 0.000986 0.000773
-0.009588 0.002266 0.002819 0.003257 0.006368
-0.035074 0.008454 0.010980 0.017425 0.010250
-0.104652 0.026049 0.032457 0.034769 0.092651
-0.237715 0.065296 0.089380 0.168618 0.046375
-0.369603 0.122338 0.155650 0.121079 0.809354
-0.306176 0.158177 0.294009 0.892687 -0.351813
-0.084181 0.006805 -0.205604 -2.266433 -2.760272
-0.003726 -0.384026 -1.358461 0.503499 4.996421
-0.000906 -0.536453 0.538444 1.900048 -4.433914
-0.000097 -0.215301 0.779587 -1.557561 1.881727
* p-type ANO's (max 7 functions can be used)
8 4
234.9450 55.07739 17.38955 6.389537 2.542082 1.033764 0.418788 0.164627
0.001583 0.002212 0.003426 0.007793
0.012576 0.018574 0.036509 0.040782
0.056998 0.081483 0.144993 0.439186
0.168176 0.293860 0.739066 0.773263
0.307218 0.540769 -0.121854 -2.139612
0.359320 -0.095210 -1.203908 1.673826
0.277782 -0.607276 0.637119 -0.078819
0.095940 -0.246871 0.370506 -0.596945
* d-type ANO's (max 4 functions can be used)
6 3
19.76 7.91 3.16 1.26 0.51 0.20
0.011914 0.011580 -0.003903
0.061798 0.234597 0.786085
0.370852 0.759752 -0.040908
0.537473 -0.363052 -1.133020
0.191842 -0.574924 1.028387
0.020017 -0.049291 0.062378
* f-type ANO's (max 3 functions can be used)
4 2
9.49 3.79 1.52 0.61
0.026660 -0.208206
0.387758 -0.797617
0.608593 0.436453
0.149002 0.521925
* g-type ANO's (max 3 functions can be used)
2 1
4.55 1.82
-0.251480
-0.477401
************************************************************************
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