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https://github.com/QuantumPackage/qp2.git
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921 lines
34 KiB
Plaintext
921 lines
34 KiB
Plaintext
$ECP
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RB-ECP GEN 28 3
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|
1 ----- f-ul potential -----
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-12.3169000 2 3.8431140
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3 ----- s-f potential -----
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89.5001980 2 5.0365510
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0.4937610 2 1.9708490
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12.3169000 2 3.8431140
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3 ----- p-f potential -----
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58.5689740 2 4.2583410
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0.4317910 2 1.4707090
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12.3169000 2 3.8431140
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3 ----- d-f potential -----
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26.2248980 2 3.0231270
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0.9628390 2 0.6503830
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12.3169000 2 3.8431140
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SR-ECP GEN 28 3
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1 ----- f-ul potential -----
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-15.8059920 2 4.6339750
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3 ----- s-f potential -----
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135.4794300 2 7.4000740
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17.5344630 2 3.6063790
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15.8059920 2 4.6339750
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3 ----- p-f potential -----
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88.3597090 2 6.4848680
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15.3943720 2 3.2880530
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15.8059920 2 4.6339750
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3 ----- d-f potential -----
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29.8889870 2 4.6228410
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6.6594140 2 2.2469040
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15.8059920 2 4.6339750
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Y-ECP GEN 28 3
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2 ----- f-ul potential -----
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-19.12219811 2 6.5842120
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-2.43637543 2 3.2921060
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4 ----- s-f potential -----
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135.15384412 2 7.4880494
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15.55244130 2 3.7440247
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19.12219811 2 6.5842120
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2.43637543 2 3.2921060
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4 ----- p-f potential -----
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87.78499167 2 6.4453772
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11.56406599 2 3.2226886
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19.12219811 2 6.5842120
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2.43637543 2 3.2921060
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4 ----- d-f potential -----
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29.70100072 2 4.6584472
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5.53996847 2 2.3292236
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19.12219811 2 6.5842120
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2.43637543 2 3.2921060
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ZR-ECP GEN 28 3
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2 ----- f-ul potential -----
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-21.09377605 2 7.5400000
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-3.08069427 2 3.7700000
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4 ----- s-f potential -----
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150.26759106 2 8.2000000
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18.97621650 2 4.0897278
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21.09377605 2 7.5400000
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3.08069427 2 3.7700000
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4 ----- p-f potential -----
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99.62212372 2 7.1100000
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14.16873329 2 3.5967980
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21.09377605 2 7.5400000
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3.08069427 2 3.7700000
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4 ----- d-f potential -----
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35.04512355 2 5.3500000
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6.11125948 2 2.4918215
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21.09377605 2 7.5400000
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3.08069427 2 3.7700000
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NB-ECP GEN 28 3
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2 ----- f-ul potential -----
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-22.92954996 2 8.4900000
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-3.66630986 2 4.2500000
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4 ----- s-f potential -----
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165.17914349 2 8.9000000
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21.99297437 2 4.4300000
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22.92954996 2 8.4900000
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3.66630986 2 4.2500000
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4 ----- p-f potential -----
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111.79441445 2 7.7700000
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16.63348326 2 3.9600000
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22.92954996 2 8.4900000
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3.66630986 2 4.2500000
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4 ----- d-f potential -----
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38.11224880 2 6.0500000
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8.03916727 2 2.8400000
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22.92954996 2 8.4900000
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3.66630986 2 4.2500000
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MO-ECP GEN 28 3
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2 ----- f-ul potential -----
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-24.80517707 2 9.4500000
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-4.15378155 2 4.7200000
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4 ----- s-f potential -----
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180.10310850 2 9.7145938
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24.99722791 2 4.6805004
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24.80517707 2 9.4500000
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4.15378155 2 4.7200000
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4 ----- p-f potential -----
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123.77275231 2 8.1421366
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19.53022800 2 4.6259863
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24.80517707 2 9.4500000
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4.15378155 2 4.7200000
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4 ----- d-f potential -----
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48.37502229 2 6.6184148
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8.89205274 2 3.2487516
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24.80517707 2 9.4500000
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4.15378155 2 4.7200000
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TC-ECP GEN 28 3
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2 ----- f-ul potential -----
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-26.56244747 2 10.4000000
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-4.58568054 2 5.2000000
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4 ----- s-f potential -----
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195.15916591 2 10.4223462
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28.09260333 2 5.0365160
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26.56244747 2 10.4000000
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4.58568054 2 5.2000000
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4 ----- p-f potential -----
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135.28456622 2 8.9504494
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21.80650430 2 4.8544394
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26.56244747 2 10.4000000
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4.58568054 2 5.2000000
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4 ----- d-f potential -----
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54.32972942 2 6.9456968
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11.15506795 2 3.9705849
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26.56244747 2 10.4000000
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4.58568054 2 5.2000000
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RU-ECP GEN 28 3
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2 ----- f-ul potential -----
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-28.34061627 2 11.3600000
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-4.94462923 2 5.6800000
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4 ----- s-f potential -----
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209.82297122 2 11.1052693
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30.65472642 2 5.4147454
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28.34061627 2 11.3600000
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4.94462923 2 5.6800000
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4 ----- p-f potential -----
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146.33618228 2 9.7712707
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24.12787723 2 5.0739908
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28.34061627 2 11.3600000
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4.94462923 2 5.6800000
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4 ----- d-f potential -----
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67.51589667 2 7.6714231
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9.87010415 2 4.1365647
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28.34061627 2 11.3600000
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4.94462923 2 5.6800000
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RH-ECP GEN 28 3
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2 ----- f-ul potential -----
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-30.09345572 2 12.3100000
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-5.21848192 2 6.1600000
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4 ----- s-f potential -----
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225.34775353 2 11.7200000
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32.82318898 2 5.8200000
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30.09345572 2 12.3100000
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5.21848192 2 6.1600000
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4 ----- p-f potential -----
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158.70941159 2 10.4200000
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26.44410049 2 5.4500000
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30.09345572 2 12.3100000
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5.21848192 2 6.1600000
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4 ----- d-f potential -----
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62.75862572 2 8.8200000
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10.97871947 2 3.8700000
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30.09345572 2 12.3100000
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5.21848192 2 6.1600000
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PD-ECP GEN 28 3
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2 ----- f-ul potential -----
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-31.92955431 2 13.2700000
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-5.39821694 2 6.6300000
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4 ----- s-f potential -----
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240.22904033 2 12.4300000
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35.17194347 2 6.1707594
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31.92955431 2 13.2700000
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5.39821694 2 6.6300000
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4 ----- p-f potential -----
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170.41727605 2 11.0800000
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28.47213287 2 5.8295541
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31.92955431 2 13.2700000
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5.39821694 2 6.6300000
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4 ----- d-f potential -----
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69.01384488 2 9.5100000
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11.75086158 2 4.1397811
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31.92955431 2 13.2700000
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5.39821694 2 6.6300000
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AG-ECP GEN 28 3
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2 ----- f-ul potential -----
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-33.68992012 2 14.2200000
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-5.53112021 2 7.1100000
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4 ----- s-f potential -----
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255.13936452 2 13.1300000
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36.86612154 2 6.5100000
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33.68992012 2 14.2200000
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5.53112021 2 7.1100000
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4 ----- p-f potential -----
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182.18186871 2 11.7400000
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30.35775148 2 6.2000000
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33.68992012 2 14.2200000
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5.53112021 2 7.1100000
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4 ----- d-f potential -----
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73.71926087 2 10.2100000
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12.50211712 2 4.3800000
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33.68992012 2 14.2200000
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5.53112021 2 7.1100000
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CD-ECP GEN 28 3
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2 ----- f-ul potential -----
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-35.47662555 2 15.1847957
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-5.61767685 2 7.5923978
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4 ----- s-f potential -----
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270.00948324 2 13.8358689
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38.76730798 2 6.8572704
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35.47662555 2 15.1847957
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5.61767685 2 7.5923978
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4 ----- p-f potential -----
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193.82962939 2 12.4049710
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31.89652523 2 6.5677995
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35.47662555 2 15.1847957
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5.61767685 2 7.5923978
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4 ----- d-f potential -----
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79.19364700 2 10.8969253
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13.23082674 2 4.6411649
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35.47662555 2 15.1847957
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5.61767685 2 7.5923978
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IN-ECP GEN 28 3
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2 ----- f-ul potential -----
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-13.72807800 2 12.53905600
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-18.20686600 2 12.55256100
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4 ----- s-f potential -----
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281.12235000 2 15.39282200
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61.90147000 2 8.05586400
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13.72807800 2 12.53905600
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18.20686600 2 12.55256100
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6 ----- p-f potential -----
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67.46215400 2 13.92867200
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134.94925000 2 13.34723400
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14.74614000 2 7.61413200
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29.63926200 2 7.31836500
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13.72807800 2 12.53905600
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18.20686600 2 12.55256100
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6 ----- d-f potential -----
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35.49325400 2 14.03471500
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53.17877300 2 14.51161600
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9.17728100 2 5.55055000
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12.39241000 2 5.05941500
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13.72807800 2 12.53905600
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18.20686600 2 12.55256100
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SN-ECP GEN 28 3
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2 ----- f-ul potential -----
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-12.57633300 2 12.28234800
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-16.59594400 2 12.27215000
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4 ----- s-f potential -----
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279.98868200 2 17.42041400
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62.37781000 2 7.63115500
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12.57633300 2 12.28234800
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16.59594400 2 12.27215000
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6 ----- p-f potential -----
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66.16252300 2 16.13102400
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132.17439600 2 15.62807700
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16.33941700 2 7.32560800
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32.48895900 2 6.94251900
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12.57633300 2 12.28234800
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16.59594400 2 12.27215000
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6 ----- d-f potential -----
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36.38744100 2 15.51497600
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54.50784100 2 15.18816000
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8.69682300 2 5.45602400
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12.84020800 2 5.36310500
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12.57633300 2 12.28234800
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16.59594400 2 12.27215000
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SB-ECP GEN 28 3
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2 ----- f-ul potential -----
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-15.36680100 2 14.44497800
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-20.29613800 2 14.44929500
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4 ----- s-f potential -----
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281.07158100 2 16.33086500
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61.71660400 2 8.55654200
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15.36680100 2 14.44497800
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20.29613800 2 14.44929500
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6 ----- p-f potential -----
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67.45738000 2 14.47033700
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134.93350300 2 13.81619400
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14.71634400 2 8.42492400
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29.51851200 2 8.09272800
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15.36680100 2 14.44497800
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20.29613800 2 14.44929500
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6 ----- d-f potential -----
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35.44781500 2 14.88633100
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53.14346600 2 15.14631900
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9.17922300 2 5.90826700
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13.24025300 2 5.59432200
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15.36680100 2 14.44497800
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20.29613800 2 14.44929500
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TE-ECP GEN 28 3
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2 ----- f-ul potential -----
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-15.74545000 2 15.20616800
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-20.74244800 2 15.20170200
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4 ----- s-f potential -----
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281.04584300 2 16.81447300
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61.62065600 2 8.79352600
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15.74545000 2 15.20616800
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20.74244800 2 15.20170200
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6 ----- p-f potential -----
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67.44946400 2 14.87780100
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134.90430400 2 14.26973100
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14.68954700 2 8.72443500
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29.41506300 2 8.29151500
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15.74545000 2 15.20616800
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20.74244800 2 15.20170200
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6 ----- d-f potential -----
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35.43205700 2 15.20500800
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53.13568700 2 15.22584800
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9.06980200 2 6.07176900
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13.12230400 2 5.80476000
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15.74545000 2 15.20616800
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20.74244800 2 15.20170200
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I-ECP GEN 28 3
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4 ----- f-ul potential -----
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-21.84204000 2 19.45860900
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-28.46819100 2 19.34926000
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-0.24371300 2 4.82376700
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-0.32080400 2 4.88431500
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7 ----- s-f potential -----
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49.99429300 2 40.01583500
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281.02531700 2 17.42974700
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61.57332600 2 9.00548400
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21.84204000 2 19.45860900
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28.46819100 2 19.34926000
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0.24371300 2 4.82376700
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0.32080400 2 4.88431500
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8 ----- p-f potential -----
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67.44284100 2 15.35546600
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134.88113700 2 14.97183300
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14.67505100 2 8.96016400
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29.37566600 2 8.25909600
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21.84204000 2 19.45860900
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28.46819100 2 19.34926000
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0.24371300 2 4.82376700
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0.32080400 2 4.88431500
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10 ----- d-f potential -----
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35.43952900 2 15.06890800
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53.17605700 2 14.55532200
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9.06719500 2 6.71864700
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13.20693700 2 6.45639300
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0.08933500 2 1.19177900
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0.05238000 2 1.29115700
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21.84204000 2 19.45860900
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28.46819100 2 19.34926000
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0.24371300 2 4.82376700
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0.32080400 2 4.88431500
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|
XE-ECP GEN 28 3
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|
4 ----- f-ul potential -----
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|
-23.08929500 2 20.88155700
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-30.07447500 2 20.78344300
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-0.28822700 2 5.25338900
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-0.38692400 2 5.36118800
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7 ----- s-f potential -----
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49.99796200 2 40.00518400
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|
281.01330300 2 17.81221400
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|
61.53825500 2 9.30415000
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|
23.08929500 2 20.88155700
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|
30.07447500 2 20.78344300
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|
0.28822700 2 5.25338900
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|
0.38692400 2 5.36118800
|
|
8 ----- p-f potential -----
|
|
67.43914200 2 15.70177200
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|
134.87471100 2 15.25860800
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|
14.66330000 2 9.29218400
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|
29.35473000 2 8.55900300
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|
23.08929500 2 20.88155700
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|
30.07447500 2 20.78344300
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|
0.28822700 2 5.25338900
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|
0.38692400 2 5.36118800
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|
10 ----- d-f potential -----
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|
35.43690800 2 15.18560000
|
|
53.19577200 2 14.28450000
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|
9.04623200 2 7.12188900
|
|
13.22368100 2 6.99196300
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|
0.08485300 2 0.62394600
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|
0.04415500 2 0.64728400
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|
23.08929500 2 20.88155700
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|
30.07447500 2 20.78344300
|
|
0.28822700 2 5.25338900
|
|
0.38692400 2 5.36118800
|
|
CS-ECP GEN 46 3
|
|
1 ----- f-ul potential -----
|
|
-28.8843090 2 3.1232690
|
|
3 ----- s-f potential -----
|
|
84.5477300 2 4.0797500
|
|
16.6541730 2 2.4174060
|
|
28.8843090 2 3.1232690
|
|
3 ----- p-f potential -----
|
|
157.0490590 2 5.5140800
|
|
26.4233070 2 2.1603160
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|
28.8843090 2 3.1232690
|
|
3 ----- d-f potential -----
|
|
13.1727530 2 1.8074100
|
|
3.3428330 2 0.8581820
|
|
28.8843090 2 3.1232690
|
|
BA-ECP GEN 46 3
|
|
1 ----- f-ul potential -----
|
|
-33.4731740 2 3.5894650
|
|
3 ----- s-f potential -----
|
|
427.8458160 2 9.5269860
|
|
204.4175300 2 4.4875100
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|
33.4731740 2 3.5894650
|
|
3 ----- p-f potential -----
|
|
293.6058640 2 8.3159300
|
|
294.1933160 2 4.2922170
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|
33.4731740 2 3.5894650
|
|
3 ----- d-f potential -----
|
|
112.5504020 2 5.9161080
|
|
181.7826210 2 2.8748420
|
|
33.4731740 2 3.5894650
|
|
LA-ECP GEN 46 3
|
|
1 ----- f-ul potential -----
|
|
-36.0100160 2 4.0286000
|
|
3 ----- s-f potential -----
|
|
91.9321770 2 3.3099000
|
|
-3.7887640 2 1.6550000
|
|
36.0100160 2 4.0286000
|
|
3 ----- p-f potential -----
|
|
63.7594860 2 2.8368000
|
|
-0.6479580 2 1.4184000
|
|
36.0100160 2 4.0286000
|
|
3 ----- d-f potential -----
|
|
36.1161730 2 2.0213000
|
|
0.2191140 2 1.0107000
|
|
36.0100160 2 4.0286000
|
|
CE-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
580.08345700 2 20.13782900
|
|
1 ----- p-h potential -----
|
|
310.30283300 2 15.99848200
|
|
1 ----- d-h potential -----
|
|
167.81394400 2 14.97418700
|
|
1 ----- f-h potential -----
|
|
-49.39022900 2 23.40245500
|
|
1 ----- g-h potential -----
|
|
-21.33187900 2 16.57055300
|
|
PR-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
577.57312200 2 20.76627800
|
|
1 ----- p-h potential -----
|
|
295.78584600 2 16.07844800
|
|
1 ----- d-h potential -----
|
|
150.86705500 2 14.70508900
|
|
1 ----- f-h potential -----
|
|
-48.73676600 2 23.37896900
|
|
1 ----- g-h potential -----
|
|
-22.32948800 2 17.44713800
|
|
ND-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
574.37098000 2 21.35226700
|
|
1 ----- p-h potential -----
|
|
280.94644000 2 16.11926500
|
|
1 ----- d-h potential -----
|
|
138.67062700 2 14.49410300
|
|
1 ----- f-h potential -----
|
|
-47.52266800 2 23.18386000
|
|
1 ----- g-h potential -----
|
|
-23.34458700 2 18.34417400
|
|
PM-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
575.39574900 2 21.94286500
|
|
1 ----- p-h potential -----
|
|
281.70451400 2 16.55516100
|
|
1 ----- d-h potential -----
|
|
123.52473700 2 13.96030800
|
|
1 ----- f-h potential -----
|
|
-50.74151100 2 24.03354600
|
|
1 ----- g-h potential -----
|
|
-24.37251000 2 19.26024500
|
|
SM-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
572.98533200 2 22.34447100
|
|
1 ----- p-h potential -----
|
|
272.35914500 2 16.69459000
|
|
1 ----- d-h potential -----
|
|
115.29390000 2 13.72770500
|
|
1 ----- f-h potential -----
|
|
-51.10839200 2 24.05909200
|
|
1 ----- g-h potential -----
|
|
-25.42188500 2 20.19724900
|
|
EU-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
607.65933100 2 23.47138400
|
|
1 ----- p-h potential -----
|
|
264.38547600 2 16.77247900
|
|
1 ----- d-h potential -----
|
|
115.38137500 2 13.98134300
|
|
1 ----- f-h potential -----
|
|
-49.40079400 2 23.96288800
|
|
1 ----- g-h potential -----
|
|
-26.74827300 2 21.23245800
|
|
GD-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
637.20086900 2 24.60215100
|
|
1 ----- p-h potential -----
|
|
261.68960100 2 16.88925000
|
|
1 ----- d-h potential -----
|
|
106.85653300 2 13.64335800
|
|
1 ----- f-h potential -----
|
|
-50.68359000 2 24.12691700
|
|
1 ----- g-h potential -----
|
|
-27.57963000 2 22.13188700
|
|
TB-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
668.59715500 2 24.95295600
|
|
1 ----- p-h potential -----
|
|
266.98047500 2 17.61089900
|
|
1 ----- d-h potential -----
|
|
97.50659600 2 12.97600900
|
|
1 ----- f-h potential -----
|
|
-52.17575700 2 24.24886900
|
|
1 ----- g-h potential -----
|
|
-28.69426800 2 23.13067200
|
|
DY-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
705.67122100 2 26.42958600
|
|
1 ----- p-h potential -----
|
|
254.86698900 2 17.31703400
|
|
1 ----- d-h potential -----
|
|
95.04518700 2 12.91359900
|
|
1 ----- f-h potential -----
|
|
-54.57409300 2 24.90787800
|
|
1 ----- g-h potential -----
|
|
-29.82827700 2 24.14875300
|
|
HO-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
755.70313600 2 28.39725700
|
|
1 ----- p-h potential -----
|
|
253.55199800 2 17.43863300
|
|
1 ----- d-h potential -----
|
|
89.63567700 2 12.43421200
|
|
1 ----- f-h potential -----
|
|
-55.48203600 2 25.38701000
|
|
1 ----- g-h potential -----
|
|
-30.99112500 2 25.18850100
|
|
ER-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
800.95287600 2 29.79859200
|
|
1 ----- p-h potential -----
|
|
262.01986900 2 18.11423700
|
|
1 ----- d-h potential -----
|
|
80.17055200 2 11.36958700
|
|
1 ----- f-h potential -----
|
|
-42.33628500 2 21.82123300
|
|
1 ----- g-h potential -----
|
|
-32.18527800 2 26.25073500
|
|
TM-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
845.51074300 2 31.14412200
|
|
1 ----- p-h potential -----
|
|
258.58523900 2 18.09235300
|
|
1 ----- d-h potential -----
|
|
80.72905900 2 11.46915900
|
|
1 ----- f-h potential -----
|
|
-48.70126600 2 23.60554400
|
|
1 ----- g-h potential -----
|
|
-33.39549600 2 27.32978100
|
|
YB-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
891.01377700 2 32.42448400
|
|
1 ----- p-h potential -----
|
|
264.03695300 2 18.65623200
|
|
1 ----- d-h potential -----
|
|
73.92391900 2 10.49022200
|
|
1 ----- f-h potential -----
|
|
-39.59217300 2 20.77418300
|
|
1 ----- g-h potential -----
|
|
-34.63863800 2 28.43102800
|
|
LU-ECP GEN 28 5
|
|
1 ----- h-ul potential -----
|
|
0.00000000 2 1.00000000
|
|
1 ----- s-h potential -----
|
|
989.99558400 2 35.16209700
|
|
1 ----- p-h potential -----
|
|
278.86565200 2 19.46440200
|
|
1 ----- d-h potential -----
|
|
71.00917800 2 10.00686500
|
|
1 ----- f-h potential -----
|
|
-47.40589000 2 23.51793200
|
|
1 ----- g-h potential -----
|
|
-35.55714600 2 29.41223800
|
|
HF-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
10.04672251 2 1.78576984
|
|
3 ----- s-f potential -----
|
|
1499.28471073 2 14.76995900
|
|
40.28210136 2 7.38497940
|
|
-10.04672251 2 1.78576984
|
|
3 ----- p-f potential -----
|
|
397.73300533 2 9.84948950
|
|
19.31640586 2 4.92474450
|
|
-10.04672251 2 1.78576984
|
|
3 ----- d-f potential -----
|
|
101.32980526 2 6.09675640
|
|
5.87343821 2 3.04837820
|
|
-10.04672251 2 1.78576984
|
|
TA-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
12.01796094 2 2.01788111
|
|
3 ----- s-f potential -----
|
|
1345.88064703 2 14.54640770
|
|
36.76680620 2 7.27320380
|
|
-12.01796094 2 2.01788111
|
|
3 ----- p-f potential -----
|
|
378.42530145 2 9.93556529
|
|
22.29309086 2 4.96778243
|
|
-12.01796094 2 2.01788111
|
|
3 ----- d-f potential -----
|
|
104.88395571 2 6.34737691
|
|
8.75584805 2 3.17368846
|
|
-12.01796094 2 2.01788111
|
|
W-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
14.15257947 2 2.25888846
|
|
3 ----- s-f potential -----
|
|
1192.39588226 2 14.32285640
|
|
32.52293315 2 7.16142810
|
|
-14.15257947 2 2.25888846
|
|
3 ----- p-f potential -----
|
|
359.03196711 2 10.02164110
|
|
24.03038019 2 5.01082040
|
|
-14.15257947 2 2.25888846
|
|
3 ----- d-f potential -----
|
|
108.30134897 2 6.59799743
|
|
10.98252827 2 3.29899871
|
|
-14.15257947 2 2.25888846
|
|
RE-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
16.44985227 2 2.50865059
|
|
3 ----- s-f potential -----
|
|
1038.95157226 2 14.09930510
|
|
29.56173830 2 7.04965250
|
|
-16.44985227 2 2.50865059
|
|
3 ----- p-f potential -----
|
|
339.54350965 2 10.10771690
|
|
24.91369646 2 5.05385830
|
|
-16.44985227 2 2.50865059
|
|
3 ----- d-f potential -----
|
|
111.69965275 2 6.84861794
|
|
12.62432927 2 3.42430897
|
|
-16.44985227 2 2.50865059
|
|
OS-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
18.90945701 2 2.76707510
|
|
3 ----- s-f potential -----
|
|
885.40571914 2 13.87575390
|
|
25.96704014 2 6.93787690
|
|
-18.90945701 2 2.76707510
|
|
3 ----- p-f potential -----
|
|
320.08390185 2 10.19379260
|
|
26.14876493 2 5.09689620
|
|
-18.90945701 2 2.76707510
|
|
3 ----- d-f potential -----
|
|
115.04484313 2 7.09923846
|
|
13.62257457 2 3.54961923
|
|
-18.90945701 2 2.76707510
|
|
IR-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
21.53103107 2 3.03407192
|
|
3 ----- s-f potential -----
|
|
732.26919978 2 13.65220260
|
|
26.48472087 2 6.82610130
|
|
-21.53103107 2 3.03407192
|
|
3 ----- p-f potential -----
|
|
299.48947357 2 10.27986840
|
|
26.46623354 2 5.13993410
|
|
-21.53103107 2 3.03407192
|
|
3 ----- d-f potential -----
|
|
124.45759451 2 7.34985897
|
|
14.03599518 2 3.67492949
|
|
-21.53103107 2 3.03407192
|
|
PT-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
24.31437573 2 3.30956857
|
|
3 ----- s-f potential -----
|
|
579.22386092 2 13.42865130
|
|
29.66949062 2 6.71432560
|
|
-24.31437573 2 3.30956857
|
|
3 ----- p-f potential -----
|
|
280.86077422 2 10.36594420
|
|
26.74538204 2 5.18297210
|
|
-24.31437573 2 3.30956857
|
|
3 ----- d-f potential -----
|
|
120.39644429 2 7.60047949
|
|
15.81092058 2 3.80023974
|
|
-24.31437573 2 3.30956857
|
|
AU-ECP GEN 60 3
|
|
2 ----- f-ul potential -----
|
|
30.49008890 2 4.78982000
|
|
5.17107381 2 2.39491000
|
|
4 ----- s-f potential -----
|
|
426.84667920 2 13.20510000
|
|
37.00708285 2 6.60255000
|
|
-30.49008890 2 4.78982000
|
|
-5.17107381 2 2.39491000
|
|
4 ----- p-f potential -----
|
|
261.19958038 2 10.45202000
|
|
26.96249604 2 5.22601000
|
|
-30.49008890 2 4.78982000
|
|
-5.17107381 2 2.39491000
|
|
4 ----- d-f potential -----
|
|
124.79066561 2 7.85110000
|
|
16.30072573 2 3.92555000
|
|
-30.49008890 2 4.78982000
|
|
-5.17107381 2 2.39491000
|
|
HG-ECP GEN 60 3
|
|
1 ----- f-ul potential -----
|
|
30.36499643 2 3.88579112
|
|
3 ----- s-f potential -----
|
|
275.73721174 2 12.98154870
|
|
49.08921249 2 6.49077440
|
|
-30.36499643 2 3.88579112
|
|
3 ----- p-f potential -----
|
|
241.54007398 2 10.53809580
|
|
27.39659081 2 5.26904790
|
|
-30.36499643 2 3.88579112
|
|
3 ----- d-f potential -----
|
|
127.86700761 2 8.10172051
|
|
16.60831151 2 4.05086026
|
|
-30.36499643 2 3.88579112
|
|
TL-ECP GEN 60 3
|
|
4 ----- f-ul potential -----
|
|
15.82548800 2 5.62639900
|
|
21.10402100 2 5.54895200
|
|
2.91512700 2 2.87494600
|
|
3.89690300 2 2.82145100
|
|
6 ----- s-f potential -----
|
|
281.28466300 2 12.16780500
|
|
62.43425100 2 8.29490900
|
|
-15.82548800 2 5.62639900
|
|
-21.10402100 2 5.54895200
|
|
-2.91512700 2 2.87494600
|
|
-3.89690300 2 2.82145100
|
|
8 ----- p-f potential -----
|
|
4.63340800 2 7.15149200
|
|
9.34175600 2 5.17286500
|
|
72.29925300 2 9.89107200
|
|
144.55803700 2 9.00339100
|
|
-15.82548800 2 5.62639900
|
|
-21.10402100 2 5.54895200
|
|
-2.91512700 2 2.87494600
|
|
-3.89690300 2 2.82145100
|
|
8 ----- d-f potential -----
|
|
35.94303900 2 7.13021800
|
|
53.90959300 2 6.92690600
|
|
10.38193900 2 5.41757000
|
|
15.58382200 2 5.13868100
|
|
-15.82548800 2 5.62639900
|
|
-21.10402100 2 5.54895200
|
|
-2.91512700 2 2.87494600
|
|
-3.89690300 2 2.82145100
|
|
PB-ECP GEN 60 3
|
|
2 ----- f-ul potential -----
|
|
12.20989200 2 3.88751200
|
|
16.19029100 2 3.81196300
|
|
4 ----- s-f potential -----
|
|
281.28549900 2 12.29630300
|
|
62.52021700 2 8.63263400
|
|
-12.20989200 2 3.88751200
|
|
-16.19029100 2 3.81196300
|
|
6 ----- p-f potential -----
|
|
72.27689700 2 10.24179000
|
|
144.59108300 2 8.92417600
|
|
4.75869300 2 6.58134200
|
|
9.94062100 2 6.25540300
|
|
-12.20989200 2 3.88751200
|
|
-16.19029100 2 3.81196300
|
|
6 ----- d-f potential -----
|
|
35.84850700 2 7.75433600
|
|
53.72434200 2 7.72028100
|
|
10.11525600 2 4.97026400
|
|
14.83373100 2 4.56378900
|
|
-12.20989200 2 3.88751200
|
|
-16.19029100 2 3.81196300
|
|
BI-ECP GEN 60 3
|
|
2 ----- f-ul potential -----
|
|
13.71338300 2 4.21454600
|
|
18.19430800 2 4.13340000
|
|
4 ----- s-f potential -----
|
|
283.26422700 2 13.04309000
|
|
62.47195900 2 8.22168200
|
|
-13.71338300 2 4.21454600
|
|
-18.19430800 2 4.13340000
|
|
6 ----- p-f potential -----
|
|
72.00149900 2 10.46777700
|
|
144.00227700 2 9.11890100
|
|
5.00794500 2 6.75479100
|
|
9.99155000 2 6.25259200
|
|
-13.71338300 2 4.21454600
|
|
-18.19430800 2 4.13340000
|
|
6 ----- d-f potential -----
|
|
36.39625900 2 8.08147400
|
|
54.59766400 2 7.89059500
|
|
9.98429400 2 4.95555600
|
|
14.98148500 2 4.70455900
|
|
-13.71338300 2 4.21454600
|
|
-18.19430800 2 4.13340000
|
|
PO-ECP GEN 60 3
|
|
4 ----- f-ul potential -----
|
|
17.42829500 2 5.01327000
|
|
23.38035300 2 4.98464000
|
|
0.16339200 2 1.32676000
|
|
0.32456600 2 1.52875800
|
|
6 ----- s-f potential -----
|
|
283.24470600 2 13.27722700
|
|
62.39646100 2 8.39951800
|
|
-17.42829500 2 5.01327000
|
|
-23.38035300 2 4.98464000
|
|
-0.16339200 2 1.32676000
|
|
-0.32456600 2 1.52875800
|
|
8 ----- p-f potential -----
|
|
71.99171600 2 10.66568200
|
|
143.97187100 2 9.28375300
|
|
4.94961500 2 6.87274900
|
|
9.74049900 2 6.32615000
|
|
-17.42829500 2 5.01327000
|
|
-23.38035300 2 4.98464000
|
|
-0.16339200 2 1.32676000
|
|
-0.32456600 2 1.52875800
|
|
8 ----- d-f potential -----
|
|
36.37838300 2 8.21486600
|
|
54.56271500 2 8.00869600
|
|
9.88949900 2 5.05522700
|
|
14.69387700 2 4.78255300
|
|
-17.42829500 2 5.01327000
|
|
-23.38035300 2 4.98464000
|
|
-0.16339200 2 1.32676000
|
|
-0.32456600 2 1.52875800
|
|
AT-ECP GEN 60 3
|
|
4 ----- f-ul potential -----
|
|
19.87019800 2 5.81216300
|
|
26.41645200 2 5.75371500
|
|
0.99497000 2 2.51347200
|
|
1.49070100 2 2.53626100
|
|
7 ----- s-f potential -----
|
|
49.95715800 2 30.20083200
|
|
283.21037100 2 13.61230600
|
|
62.28105200 2 8.52934000
|
|
-19.87019800 2 5.81216300
|
|
-26.41645200 2 5.75371500
|
|
-0.99497000 2 2.51347200
|
|
-1.49070100 2 2.53626100
|
|
8 ----- p-f potential -----
|
|
71.98237100 2 10.85406500
|
|
143.90353200 2 9.46822900
|
|
4.87175900 2 7.03111400
|
|
8.98305900 2 6.14385800
|
|
-19.87019800 2 5.81216300
|
|
-26.41645200 2 5.75371500
|
|
-0.99497000 2 2.51347200
|
|
-1.49070100 2 2.53626100
|
|
8 ----- d-f potential -----
|
|
36.36323700 2 8.31351500
|
|
54.54897000 2 7.99896500
|
|
9.77628500 2 5.17996600
|
|
14.26475500 2 4.94222600
|
|
-19.87019800 2 5.81216300
|
|
-26.41645200 2 5.75371500
|
|
-0.99497000 2 2.51347200
|
|
-1.49070100 2 2.53626100
|
|
RN-ECP GEN 60 3
|
|
4 ----- f-ul potential -----
|
|
21.79729000 2 6.34857100
|
|
28.94680500 2 6.29594900
|
|
1.44736500 2 2.88211800
|
|
2.17796400 2 2.90804800
|
|
7 ----- s-f potential -----
|
|
49.96555100 2 30.15124200
|
|
283.07000000 2 14.52124100
|
|
62.00287000 2 8.05203800
|
|
-21.79729000 2 6.34857100
|
|
-28.94680500 2 6.29594900
|
|
-1.44736500 2 2.88211800
|
|
-2.17796400 2 2.90804800
|
|
8 ----- p-f potential -----
|
|
71.96911900 2 11.00994200
|
|
143.86055900 2 9.61762500
|
|
4.71476100 2 7.33600800
|
|
9.01306500 2 6.40625300
|
|
-21.79729000 2 6.34857100
|
|
-28.94680500 2 6.29594900
|
|
-1.44736500 2 2.88211800
|
|
-2.17796400 2 2.90804800
|
|
8 ----- d-f potential -----
|
|
36.36836500 2 8.36922000
|
|
54.55176100 2 8.11697500
|
|
9.63448700 2 5.35365600
|
|
14.38790200 2 5.09721200
|
|
-21.79729000 2 6.34857100
|
|
-28.94680500 2 6.29594900
|
|
-1.44736500 2 2.88211800
|
|
-2.17796400 2 2.90804800
|
|
$END
|