2020-10-26 14:52:11 +01:00
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!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: LANL08(d)
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! Description: LANL08 + polarization and diffuse
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! Role: orbital
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! Version: 0 (Values from the Original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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2020-01-17 13:57:03 +01:00
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SILICON
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S 1
|
2020-10-26 14:52:11 +01:00
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1 1.2220000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.2595000 1.0000000
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.0931000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 2.5800000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.2984000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0885000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0237 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.2960 1.0
|
2020-01-17 13:57:03 +01:00
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PHOSPHORUS
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S 1
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2020-10-26 14:52:11 +01:00
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1 1.5160000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.3369000 1.0000000
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.1211000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 3.7050000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.3934000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.1190000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0298 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.3640 1.0
|
2020-01-17 13:57:03 +01:00
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SULFUR
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S 1
|
2020-10-26 14:52:11 +01:00
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1 1.8500000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.4035000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.1438000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 4.9450000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.4870000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.1379000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0347 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.4960 1.0
|
2020-01-17 13:57:03 +01:00
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CHLORINE
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S 1
|
2020-10-26 14:52:11 +01:00
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1 2.2310000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.4720000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.1631000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 6.2960000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.6333000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.1819000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0467 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.6480 1.0
|
2020-01-17 13:57:03 +01:00
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GERMANIUM
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.8935000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.4424000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.1162000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
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2020-10-26 14:52:11 +01:00
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1 1.8770000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.2623000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
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2020-10-26 14:52:11 +01:00
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1 0.0798000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0209 1.0
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.2460 1.0
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2020-01-17 13:57:03 +01:00
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ARSENIC
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.9635000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.5427000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.1407000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 2.0840000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.3224000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.1020000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0263 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.2860 1.0
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2020-01-17 13:57:03 +01:00
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SELENIUM
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S 1
|
2020-10-26 14:52:11 +01:00
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1 1.0330000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.6521000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.1660000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 2.3660000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.3833000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.1186000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0328 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.3630 1.0
|
2020-01-17 13:57:03 +01:00
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BROMINE
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S 1
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2020-10-26 14:52:11 +01:00
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1 1.1590000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.7107000 1.0000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.1905000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
|
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|
1 2.6910000 1.0000000
|
2020-01-17 13:57:03 +01:00
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|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.4446000 1.0000000
|
2020-01-17 13:57:03 +01:00
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|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1377000 1.0000000
|
2020-01-17 13:57:03 +01:00
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|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0376 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.4340 1.0
|
2020-01-17 13:57:03 +01:00
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|
TIN
|
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.5418000 1.0000000
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.3784000 1.0000000
|
2020-01-17 13:57:03 +01:00
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|
S 1
|
2020-10-26 14:52:11 +01:00
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1 0.0926000 1.0000000
|
2020-01-17 13:57:03 +01:00
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|
P 1
|
2020-10-26 14:52:11 +01:00
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1 1.0470000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.1932000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.0630000 1.0000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.0174 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.1860 1.0
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2020-01-17 13:57:03 +01:00
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ANTIMONY
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.5863000 1.0000000
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.4293000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
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|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1078000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.1110000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.2365000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0800000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0220 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.2070 1.0
|
2020-01-17 13:57:03 +01:00
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TELLURIUM
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.6938000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.4038000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1165000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.2310000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.2756000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0911000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0274 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.2500 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
|
|
|
|
|
IODINE
|
|
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.7242000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.4653000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1336000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.2900000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.3180000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1053000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0308 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.2940 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
|
|
|
|
|
LEAD
|
|
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.5135000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.3756000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0944000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.8748000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1843000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0598000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0168 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1790 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
|
|
|
|
|
BISMUTH
|
|
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.5744000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.3851000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1050000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.9105000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.2194000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0745000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0204 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1920 1.0
|
|
|
|
|
$END
|
2020-01-17 13:57:03 +01:00
|
|
|
|
2020-10-26 14:52:11 +01:00
|
|
|
$ECP
|
|
|
|
|
SI-ECP GEN 10 2
|
|
|
|
|
5 ----- d-ul potential -----
|
|
|
|
|
-10.0000000 1 505.3137693
|
|
|
|
|
-84.9236087 2 103.2221026
|
|
|
|
|
-30.3299410 2 23.4569248
|
|
|
|
|
-12.1049046 2 6.7505693
|
|
|
|
|
-1.8945408 2 2.1603140
|
|
|
|
|
5 ----- s-d potential -----
|
|
|
|
|
3.0000000 0 689.4910719
|
|
|
|
|
60.5206833 1 114.1728510
|
|
|
|
|
201.3086137 2 35.7424336
|
|
|
|
|
65.9399745 2 9.4529586
|
|
|
|
|
19.0300789 2 2.2543590
|
|
|
|
|
6 ----- p-d potential -----
|
|
|
|
|
5.0000000 0 88.9379355
|
|
|
|
|
6.6413817 1 76.7773538
|
|
|
|
|
247.5972416 2 56.1480987
|
|
|
|
|
129.3715380 2 21.1874014
|
|
|
|
|
47.4617107 2 6.8277276
|
|
|
|
|
11.7376574 2 2.1001192
|
|
|
|
|
P-ECP GEN 10 2
|
|
|
|
|
5 ----- d-ul potential -----
|
|
|
|
|
-10.0000000 1 462.1211423
|
|
|
|
|
-79.4864658 2 93.6863701
|
|
|
|
|
-28.3668251 2 21.2349094
|
|
|
|
|
-9.8577589 2 6.3388415
|
|
|
|
|
-1.0163783 2 2.0620684
|
|
|
|
|
5 ----- s-d potential -----
|
|
|
|
|
3.0000000 0 78.0831823
|
|
|
|
|
12.9104154 1 58.9576810
|
|
|
|
|
150.0250298 2 36.0571255
|
|
|
|
|
71.7083146 2 11.2464453
|
|
|
|
|
23.0397012 2 2.6757561
|
|
|
|
|
6 ----- p-d potential -----
|
|
|
|
|
5.0000000 0 75.1617880
|
|
|
|
|
6.3446507 1 57.4544041
|
|
|
|
|
198.5585104 2 47.9481748
|
|
|
|
|
111.1470820 2 18.4588360
|
|
|
|
|
40.3944144 2 5.9414190
|
|
|
|
|
6.4483233 2 1.8487507
|
|
|
|
|
S-ECP GEN 10 2
|
|
|
|
|
5 ----- d-ul potential -----
|
|
|
|
|
-10.0000000 1 532.6685222
|
|
|
|
|
-85.3593846 2 108.1342248
|
|
|
|
|
-30.4513290 2 24.5697664
|
|
|
|
|
-10.3745886 2 7.3702438
|
|
|
|
|
-0.9899295 2 2.3712569
|
|
|
|
|
5 ----- s-d potential -----
|
|
|
|
|
3.0000000 0 106.3176781
|
|
|
|
|
10.6284036 1 100.8245833
|
|
|
|
|
223.6360469 2 53.5858472
|
|
|
|
|
93.6460845 2 15.3706332
|
|
|
|
|
28.7609065 2 3.1778402
|
|
|
|
|
6 ----- p-d potential -----
|
|
|
|
|
5.0000000 0 101.9709185
|
|
|
|
|
6.0969842 1 93.2808973
|
|
|
|
|
285.4425500 2 65.1431772
|
|
|
|
|
147.1448413 2 24.6347440
|
|
|
|
|
53.6569778 2 7.8120535
|
|
|
|
|
8.9249559 2 2.3112730
|
|
|
|
|
CL-ECP GEN 10 2
|
|
|
|
|
5 ----- d-ul potential -----
|
|
|
|
|
-10.0000000 1 94.8130000
|
|
|
|
|
66.2729170 2 165.6440000
|
|
|
|
|
-28.9685950 2 30.8317000
|
|
|
|
|
-12.8663370 2 10.5841000
|
|
|
|
|
-1.7102170 2 3.7704000
|
|
|
|
|
5 ----- s-d potential -----
|
|
|
|
|
3.0000000 0 128.8391000
|
|
|
|
|
12.8528510 1 120.3786000
|
|
|
|
|
275.6723980 2 63.5622000
|
|
|
|
|
115.6777120 2 18.0695000
|
|
|
|
|
35.0606090 2 3.8142000
|
|
|
|
|
6 ----- p-d potential -----
|
|
|
|
|
5.0000000 0 216.5263000
|
|
|
|
|
7.4794860 1 46.5723000
|
|
|
|
|
613.0320000 2 147.4685000
|
|
|
|
|
280.8006850 2 48.9869000
|
|
|
|
|
107.8788240 2 13.2096000
|
|
|
|
|
15.3439560 2 3.1831000
|
|
|
|
|
GE-ECP GEN 28 3
|
|
|
|
|
5 ----- f-ul potential -----
|
|
|
|
|
-28.0000000 1 318.2167583
|
|
|
|
|
-180.9891676 2 61.5370967
|
|
|
|
|
-55.0043909 2 13.2986899
|
|
|
|
|
-19.7906526 2 3.8985215
|
|
|
|
|
-1.8533572 2 1.2137666
|
|
|
|
|
5 ----- s-f potential -----
|
|
|
|
|
3.0000000 0 205.1886932
|
|
|
|
|
65.2262558 1 68.9790278
|
|
|
|
|
225.2354522 2 27.9194879
|
|
|
|
|
94.0125472 2 8.5481650
|
|
|
|
|
29.9415005 2 2.3173734
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
5.0000000 0 33.2488002
|
|
|
|
|
23.4778157 1 15.7777247
|
|
|
|
|
45.0980414 2 14.9260722
|
|
|
|
|
56.3326957 2 5.8416394
|
|
|
|
|
16.6058640 2 1.8349575
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
3.0000000 0 42.0206343
|
|
|
|
|
23.7371518 1 19.2096363
|
|
|
|
|
56.4792249 2 9.4133917
|
|
|
|
|
25.8901835 2 3.3282907
|
|
|
|
|
3.0229836 2 0.8522331
|
|
|
|
|
AS-ECP GEN 28 3
|
|
|
|
|
5 ----- f-ul potential -----
|
|
|
|
|
-28.0000000 1 375.4748803
|
|
|
|
|
-198.3687357 2 72.6554769
|
|
|
|
|
-60.4563798 2 15.9162677
|
|
|
|
|
-22.3188274 2 4.6420251
|
|
|
|
|
-2.1638290 2 1.4789182
|
|
|
|
|
5 ----- s-f potential -----
|
|
|
|
|
3.0000000 0 105.8853870
|
|
|
|
|
31.8486777 1 62.5951846
|
|
|
|
|
200.9958215 2 34.5017431
|
|
|
|
|
102.6387604 2 10.3758594
|
|
|
|
|
34.1845359 2 2.5379347
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
5.0000000 0 37.6471440
|
|
|
|
|
24.2505747 1 17.2034665
|
|
|
|
|
48.9174963 2 18.9075709
|
|
|
|
|
66.5332259 2 6.8153452
|
|
|
|
|
19.6577666 2 2.0611853
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
3.0000000 0 52.0731335
|
|
|
|
|
23.3460712 1 28.0037824
|
|
|
|
|
80.7854919 2 14.7051208
|
|
|
|
|
40.2681347 2 4.7973194
|
|
|
|
|
4.8332790 2 1.1062763
|
|
|
|
|
SE-ECP GEN 28 3
|
|
|
|
|
5 ----- f-ul potential -----
|
|
|
|
|
-28.0000000 1 433.1931336
|
|
|
|
|
-214.3841762 2 83.8952157
|
|
|
|
|
-65.6918782 2 18.5839139
|
|
|
|
|
-24.6153932 2 5.3955286
|
|
|
|
|
-2.4481497 2 1.7474326
|
|
|
|
|
5 ----- s-f potential -----
|
|
|
|
|
3.0000000 0 202.8986193
|
|
|
|
|
62.0295390 1 78.3820487
|
|
|
|
|
258.8555984 2 35.0753037
|
|
|
|
|
118.7800153 2 10.8769543
|
|
|
|
|
38.2355279 2 2.8005941
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
5.0000000 0 44.3011875
|
|
|
|
|
24.7973458 1 20.3874206
|
|
|
|
|
63.7575640 2 23.1889948
|
|
|
|
|
79.0512831 2 7.9777664
|
|
|
|
|
22.9520183 2 2.2988146
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
3.0000000 0 73.3628263
|
|
|
|
|
22.4705907 1 48.3835618
|
|
|
|
|
140.5492887 2 25.6297211
|
|
|
|
|
63.5781835 2 7.1705822
|
|
|
|
|
7.0753614 2 1.3639538
|
|
|
|
|
BR-ECP GEN 28 3
|
|
|
|
|
4 ----- f-ul potential -----
|
|
|
|
|
-28.0000000 1 213.6143969
|
|
|
|
|
-134.9268852 2 41.0585380
|
|
|
|
|
-41.9271913 2 8.7086530
|
|
|
|
|
-5.9336420 2 2.6074661
|
|
|
|
|
4 ----- s-f potential -----
|
|
|
|
|
3.0000000 0 54.1980682
|
|
|
|
|
27.3430642 1 32.9053558
|
|
|
|
|
118.8028847 2 13.6744890
|
|
|
|
|
43.4354876 2 3.0341152
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
5.0000000 0 54.2563340
|
|
|
|
|
25.0504252 1 26.0095593
|
|
|
|
|
92.6157463 2 28.2012995
|
|
|
|
|
95.8249016 2 9.4341061
|
|
|
|
|
26.2684983 2 2.5321764
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
3.0000000 0 87.6328721
|
|
|
|
|
22.5533557 1 61.7373377
|
|
|
|
|
178.1241988 2 32.4385104
|
|
|
|
|
76.9924162 2 8.7537199
|
|
|
|
|
9.4818270 2 1.6633189
|
|
|
|
|
SN-ECP GEN 46 3
|
|
|
|
|
5 ----- f-ul potential -----
|
|
|
|
|
-0.0665380 0 0.2169021
|
|
|
|
|
-29.7469416 1 33.3097182
|
|
|
|
|
-61.8307278 2 9.8846832
|
|
|
|
|
-18.9410634 2 2.5019593
|
|
|
|
|
-2.2384982 2 0.7833323
|
|
|
|
|
5 ----- s-f potential -----
|
|
|
|
|
2.9482777 0 155.6062293
|
|
|
|
|
63.7614718 1 56.5145464
|
|
|
|
|
230.5276788 2 22.6583648
|
|
|
|
|
85.0713314 2 6.5837080
|
|
|
|
|
28.8215644 2 1.5947702
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
2.6941946 0 40.4666705
|
|
|
|
|
44.8271079 1 13.6218440
|
|
|
|
|
57.6223370 2 4.1092688
|
|
|
|
|
-44.6853312 2 1.5046137
|
|
|
|
|
57.1351815 2 1.3646762
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
3.0259297 0 60.1915052
|
|
|
|
|
39.5341071 1 20.4961142
|
|
|
|
|
68.4686504 2 8.4438328
|
|
|
|
|
29.1123764 2 2.6103790
|
|
|
|
|
5.8428577 2 0.6501317
|
|
|
|
|
SB-ECP GEN 46 3
|
|
|
|
|
6 ----- f-ul potential -----
|
|
|
|
|
-0.0692261 0 227.2723558
|
|
|
|
|
-31.5434712 1 77.1429882
|
|
|
|
|
-115.8407306 2 26.0116501
|
|
|
|
|
-42.0224212 2 9.1421159
|
|
|
|
|
-20.0463938 2 2.9281082
|
|
|
|
|
-2.8796028 2 0.9231136
|
|
|
|
|
5 ----- s-f potential -----
|
|
|
|
|
2.9331303 0 116.0010888
|
|
|
|
|
44.1104819 1 59.6755065
|
|
|
|
|
228.0198050 2 27.6135849
|
|
|
|
|
92.5610162 2 7.8045081
|
|
|
|
|
31.2537244 2 1.6934418
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
4.9947369 0 27.8050796
|
|
|
|
|
38.0223860 1 10.3929685
|
|
|
|
|
62.0520654 2 3.6381067
|
|
|
|
|
-49.5489389 2 1.9839681
|
|
|
|
|
51.3666000 2 1.5546562
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
2.9738470 0 83.2183030
|
|
|
|
|
41.6495825 1 30.3070501
|
|
|
|
|
104.5919562 2 13.2014120
|
|
|
|
|
42.3187857 2 3.6961611
|
|
|
|
|
7.9413503 2 0.7711144
|
|
|
|
|
TE-ECP GEN 46 3
|
|
|
|
|
6 ----- f-ul potential -----
|
|
|
|
|
-0.0719675 0 285.0323292
|
|
|
|
|
-31.3740754 1 75.9105798
|
|
|
|
|
-112.9711996 2 26.1827859
|
|
|
|
|
-41.9599185 2 9.0635141
|
|
|
|
|
-19.1274006 2 2.9543257
|
|
|
|
|
-2.2917778 2 0.9169942
|
|
|
|
|
5 ----- s-f potential -----
|
|
|
|
|
2.9286639 0 188.3327504
|
|
|
|
|
68.9626773 1 68.6306921
|
|
|
|
|
276.9637063 2 27.4402195
|
|
|
|
|
104.4701765 2 7.8835282
|
|
|
|
|
34.8384805 2 1.8443362
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
4.9732188 0 54.0822795
|
|
|
|
|
38.8983634 1 28.5434714
|
|
|
|
|
137.3139246 2 16.8660857
|
|
|
|
|
69.7370323 2 5.5244176
|
|
|
|
|
22.7487178 2 1.4625225
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
3.1548778 0 34.5312648
|
|
|
|
|
33.1153649 1 11.2699366
|
|
|
|
|
210.3056318 2 2.2704361
|
|
|
|
|
-321.1963746 2 1.7766992
|
|
|
|
|
152.4853001 2 1.4251666
|
|
|
|
|
I-ECP GEN 46 3
|
|
|
|
|
5 ----- f-ul potential -----
|
|
|
|
|
-0.0747621 0 1.0715702
|
|
|
|
|
-30.0811224 1 44.1936028
|
|
|
|
|
-75.3722721 2 12.9367609
|
|
|
|
|
-22.0563758 2 3.1956412
|
|
|
|
|
-1.6979585 2 0.8589806
|
|
|
|
|
5 ----- s-f potential -----
|
|
|
|
|
2.9380036 0 127.9202670
|
|
|
|
|
41.2471267 1 78.6211465
|
|
|
|
|
287.8680095 2 36.5146237
|
|
|
|
|
114.3758506 2 9.9065681
|
|
|
|
|
37.6547714 2 1.9420086
|
|
|
|
|
5 ----- p-f potential -----
|
|
|
|
|
2.2222630 0 13.0035304
|
|
|
|
|
39.4090831 1 76.0331404
|
|
|
|
|
177.4075002 2 24.1961684
|
|
|
|
|
77.9889462 2 6.4053433
|
|
|
|
|
25.7547641 2 1.5851786
|
|
|
|
|
5 ----- d-f potential -----
|
|
|
|
|
7.0524360 0 40.4278108
|
|
|
|
|
33.3041635 1 28.9084375
|
|
|
|
|
186.9453875 2 15.6268936
|
|
|
|
|
71.9688361 2 4.1442856
|
|
|
|
|
9.3630657 2 0.9377235
|
|
|
|
|
PB-ECP GEN 78 4
|
|
|
|
|
6 ----- g-ul potential -----
|
|
|
|
|
-0.1789605 0 376.5803786
|
|
|
|
|
-54.3972337 1 86.4840014
|
|
|
|
|
-199.7061759 2 26.6784276
|
|
|
|
|
-79.1223941 2 9.4261986
|
|
|
|
|
-24.9869020 2 2.7101719
|
|
|
|
|
-4.4397939 2 0.8792031
|
|
|
|
|
6 ----- s-g potential -----
|
|
|
|
|
2.8115386 0 132.4248796
|
|
|
|
|
65.0367205 1 47.2376044
|
|
|
|
|
212.7868545 2 17.6312727
|
|
|
|
|
72.1053175 2 5.4744712
|
|
|
|
|
33.0140940 2 1.2634856
|
|
|
|
|
-5.7708461 2 0.7651447
|
|
|
|
|
6 ----- p-g potential -----
|
|
|
|
|
4.8754911 0 67.8966454
|
|
|
|
|
63.9148102 1 24.9898225
|
|
|
|
|
148.1064358 2 10.7052939
|
|
|
|
|
47.3106301 2 3.2792568
|
|
|
|
|
21.0306702 2 0.8452522
|
|
|
|
|
-7.0930772 2 0.6416245
|
|
|
|
|
6 ----- d-g potential -----
|
|
|
|
|
3.2161388 0 68.8336005
|
|
|
|
|
55.7386086 1 24.2815874
|
|
|
|
|
121.4168351 2 9.4532762
|
|
|
|
|
19.3456064 2 2.4788185
|
|
|
|
|
15.3675168 2 2.4789161
|
|
|
|
|
6.1298724 2 0.5551738
|
|
|
|
|
6 ----- f-g potential -----
|
|
|
|
|
4.1353682 0 128.1021322
|
|
|
|
|
67.5128446 1 54.8029154
|
|
|
|
|
258.7373107 2 24.5529308
|
|
|
|
|
113.2478264 2 8.1144792
|
|
|
|
|
34.1680201 2 1.6931290
|
|
|
|
|
-6.5531956 2 0.7670500
|
|
|
|
|
BI-ECP GEN 78 4
|
|
|
|
|
6 ----- g-ul potential -----
|
|
|
|
|
-0.1833520 0 223.3091971
|
|
|
|
|
-53.3389492 1 86.4699216
|
|
|
|
|
-201.9117841 2 26.8492203
|
|
|
|
|
-76.3115295 2 9.3823622
|
|
|
|
|
-24.2578468 2 2.7614708
|
|
|
|
|
-4.0319700 2 0.9423923
|
|
|
|
|
6 ----- s-g potential -----
|
|
|
|
|
2.7916510 0 155.9783914
|
|
|
|
|
71.8553817 1 54.4591139
|
|
|
|
|
252.4327444 2 20.1794558
|
|
|
|
|
89.6045109 2 6.1273104
|
|
|
|
|
61.1744136 2 1.1805983
|
|
|
|
|
-33.0471906 2 0.9932464
|
|
|
|
|
6 ----- p-g potential -----
|
|
|
|
|
4.8462914 0 74.5091386
|
|
|
|
|
65.6883396 1 28.0487647
|
|
|
|
|
166.2619673 2 12.0168508
|
|
|
|
|
54.1393329 2 3.6914327
|
|
|
|
|
28.6204880 2 0.9080824
|
|
|
|
|
-12.3452204 2 0.7394617
|
|
|
|
|
6 ----- d-g potential -----
|
|
|
|
|
3.2183832 0 68.0856679
|
|
|
|
|
54.8952681 1 23.7250355
|
|
|
|
|
116.5540708 2 9.2437053
|
|
|
|
|
69.0760662 2 1.8452292
|
|
|
|
|
-72.6410870 2 1.2209859
|
|
|
|
|
38.9400055 2 0.8740861
|
|
|
|
|
6 ----- f-g potential -----
|
|
|
|
|
3.9864075 0 134.3538983
|
|
|
|
|
63.0262078 1 51.5812797
|
|
|
|
|
92.5259959 2 54.9307284
|
|
|
|
|
240.9973672 2 17.0475346
|
|
|
|
|
62.1844577 2 3.7702824
|
|
|
|
|
-1.7251134 2 0.7670500
|
|
|
|
|
$END
|
