mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:03:30 +01:00
2774 lines
83 KiB
Plaintext
2774 lines
83 KiB
Plaintext
!----------------------------------------------------------------------
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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
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! Description: LANL08(uncontracted)
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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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SODIUM
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S 1
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1 0.4972000 1.0000000
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S 1
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1 0.0560000 1.0000000
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|
S 1
|
|
1 0.0221000 1.0000000
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P 1
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|
1 0.6697000 1.0000000
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|
P 1
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1 0.0636000 1.0000000
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|
P 1
|
|
1 0.0204000 1.0000000
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|
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MAGNESIUM
|
|
S 1
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|
1 0.7250000 1.0000000
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S 1
|
|
1 0.1112000 1.0000000
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S 1
|
|
1 0.0404000 1.0000000
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P 1
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|
1 1.2400000 1.0000000
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P 1
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1 0.1346000 1.0000000
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P 1
|
|
1 0.0422000 1.0000000
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ALUMINUM
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|
S 1
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1 0.9615000 1.0000000
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S 1
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1 0.1819000 1.0000000
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S 1
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1 0.0657000 1.0000000
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P 1
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1 1.9280000 1.0000000
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|
P 1
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1 0.2013000 1.0000000
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P 1
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1 0.0580000 1.0000000
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|
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SILICON
|
|
S 1
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1 1.2220000 1.0000000
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|
S 1
|
|
1 0.2595000 1.0000000
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|
S 1
|
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1 0.0931000 1.0000000
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P 1
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1 2.5800000 1.0000000
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|
P 1
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1 0.2984000 1.0000000
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|
P 1
|
|
1 0.0885000 1.0000000
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PHOSPHORUS
|
|
S 1
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|
1 1.5160000 1.0000000
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|
S 1
|
|
1 0.3369000 1.0000000
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|
S 1
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1 0.1211000 1.0000000
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P 1
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|
1 3.7050000 1.0000000
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P 1
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1 0.3934000 1.0000000
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P 1
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1 0.1190000 1.0000000
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SULFUR
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S 1
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1 1.8500000 1.0000000
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S 1
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1 0.4035000 1.0000000
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S 1
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1 0.1438000 1.0000000
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P 1
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1 4.9450000 1.0000000
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P 1
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1 0.4870000 1.0000000
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P 1
|
|
1 0.1379000 1.0000000
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|
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CHLORINE
|
|
S 1
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|
1 2.2310000 1.0000000
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|
S 1
|
|
1 0.4720000 1.0000000
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S 1
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1 0.1631000 1.0000000
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P 1
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1 6.2960000 1.0000000
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|
P 1
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1 0.6333000 1.0000000
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P 1
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1 0.1819000 1.0000000
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ARGON
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S 1
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1 2.6130000 1.0000000
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S 1
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1 0.5736000 1.0000000
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S 1
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1 0.2014000 1.0000000
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P 1
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|
1 7.8600000 1.0000000
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P 1
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1 0.7387000 1.0000000
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P 1
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1 0.2081000 1.0000000
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POTASSIUM
|
|
S 1
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1 3.0720000 1.0000000
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|
S 1
|
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1 0.6752000 1.0000000
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S 1
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|
1 0.2545000 1.0000000
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|
S 1
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1 0.0529000 1.0000000
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|
S 1
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1 0.0209000 1.0000000
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P 1
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|
1 8.2330000 1.0000000
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|
P 1
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|
1 0.9526000 1.0000000
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|
P 1
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|
1 0.3013000 1.0000000
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|
P 1
|
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1 0.0376000 1.0000000
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P 1
|
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1 0.0140000 1.0000000
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CALCIUM
|
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S 1
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1 3.4840000 1.0000000
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S 1
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1 0.8551000 1.0000000
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S 1
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1 0.3192000 1.0000000
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S 1
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1 0.1447000 1.0000000
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S 1
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1 0.0350000 1.0000000
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P 1
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1 9.4200000 1.0000000
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P 1
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1 1.1500000 1.0000000
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P 1
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1 0.3688000 1.0000000
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P 1
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1 0.0705000 1.0000000
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P 1
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1 0.0263000 1.0000000
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SCANDIUM
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S 1
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1 3.7170000 1.0000000
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S 1
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1 1.0970000 1.0000000
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S 1
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1 0.4164000 1.0000000
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S 1
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1 0.0761000 1.0000000
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S 1
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1 0.0284000 1.0000000
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P 1
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1 10.4000000 1.0000000
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P 1
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|
1 1.3110000 1.0000000
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P 1
|
|
1 0.4266000 1.0000000
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P 1
|
|
1 0.0470000 1.0000000
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P 1
|
|
1 0.0140000 1.0000000
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D 1
|
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1 15.1300000 1.0000000
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D 1
|
|
1 4.2050000 1.0000000
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|
D 1
|
|
1 1.3030000 1.0000000
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|
D 1
|
|
1 0.3680000 1.0000000
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D 1
|
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1 0.0812000 1.0000000
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TITANIUM
|
|
S 1
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1 4.3720000 1.0000000
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S 1
|
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1 1.0980000 1.0000000
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S 1
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1 0.4178000 1.0000000
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|
S 1
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|
1 0.0872000 1.0000000
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S 1
|
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1 0.0314000 1.0000000
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P 1
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1 12.5200000 1.0000000
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P 1
|
|
1 1.4910000 1.0000000
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|
P 1
|
|
1 0.4859000 1.0000000
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P 1
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|
1 0.0530000 1.0000000
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P 1
|
|
1 0.0160000 1.0000000
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|
D 1
|
|
1 20.2100000 1.0000000
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|
D 1
|
|
1 5.4950000 1.0000000
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|
D 1
|
|
1 1.6990000 1.0000000
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|
D 1
|
|
1 0.4840000 1.0000000
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D 1
|
|
1 0.1157000 1.0000000
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VANADIUM
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S 1
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1 4.5900000 1.0000000
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S 1
|
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1 1.4930000 1.0000000
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S 1
|
|
1 0.5570000 1.0000000
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|
S 1
|
|
1 0.0975000 1.0000000
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|
S 1
|
|
1 0.0342000 1.0000000
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|
P 1
|
|
1 13.7600000 1.0000000
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|
P 1
|
|
1 1.7120000 1.0000000
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|
P 1
|
|
1 0.5587000 1.0000000
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|
P 1
|
|
1 0.0590000 1.0000000
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|
P 1
|
|
1 0.0180000 1.0000000
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|
D 1
|
|
1 25.7000000 1.0000000
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|
D 1
|
|
1 6.5300000 1.0000000
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|
D 1
|
|
1 2.0780000 1.0000000
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|
D 1
|
|
1 0.6243000 1.0000000
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|
D 1
|
|
1 0.1542000 1.0000000
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|
|
|
CHROMIUM
|
|
S 1
|
|
1 5.3610000 1.0000000
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|
S 1
|
|
1 1.4490000 1.0000000
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|
S 1
|
|
1 0.5496000 1.0000000
|
|
S 1
|
|
1 0.1052000 1.0000000
|
|
S 1
|
|
1 0.0364000 1.0000000
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|
P 1
|
|
1 16.4200000 1.0000000
|
|
P 1
|
|
1 1.9140000 1.0000000
|
|
P 1
|
|
1 0.6241000 1.0000000
|
|
P 1
|
|
1 0.0630000 1.0000000
|
|
P 1
|
|
1 0.0190000 1.0000000
|
|
D 1
|
|
1 28.9500000 1.0000000
|
|
D 1
|
|
1 7.7080000 1.0000000
|
|
D 1
|
|
1 2.4950000 1.0000000
|
|
D 1
|
|
1 0.7655000 1.0000000
|
|
D 1
|
|
1 0.1889000 1.0000000
|
|
|
|
MANGANESE
|
|
S 1
|
|
1 5.9140000 1.0000000
|
|
S 1
|
|
1 1.6050000 1.0000000
|
|
S 1
|
|
1 0.6260000 1.0000000
|
|
S 1
|
|
1 0.1115000 1.0000000
|
|
S 1
|
|
1 0.0380000 1.0000000
|
|
P 1
|
|
1 18.2000000 1.0000000
|
|
P 1
|
|
1 2.1410000 1.0000000
|
|
P 1
|
|
1 0.7009000 1.0000000
|
|
P 1
|
|
1 0.0690000 1.0000000
|
|
P 1
|
|
1 0.0210000 1.0000000
|
|
D 1
|
|
1 32.2700000 1.0000000
|
|
D 1
|
|
1 8.8750000 1.0000000
|
|
D 1
|
|
1 2.8900000 1.0000000
|
|
D 1
|
|
1 0.8761000 1.0000000
|
|
D 1
|
|
1 0.2120000 1.0000000
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|
|
|
IRON
|
|
S 1
|
|
1 6.4220000 1.0000000
|
|
S 1
|
|
1 1.8260000 1.0000000
|
|
S 1
|
|
1 0.7135000 1.0000000
|
|
S 1
|
|
1 0.1021000 1.0000000
|
|
S 1
|
|
1 0.0363000 1.0000000
|
|
P 1
|
|
1 19.4800000 1.0000000
|
|
P 1
|
|
1 2.3890000 1.0000000
|
|
P 1
|
|
1 0.7795000 1.0000000
|
|
P 1
|
|
1 0.0740000 1.0000000
|
|
P 1
|
|
1 0.0220000 1.0000000
|
|
D 1
|
|
1 37.0800000 1.0000000
|
|
D 1
|
|
1 10.1000000 1.0000000
|
|
D 1
|
|
1 3.2200000 1.0000000
|
|
D 1
|
|
1 0.9628000 1.0000000
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|
D 1
|
|
1 0.2262000 1.0000000
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|
|
|
COBALT
|
|
S 1
|
|
1 7.1760000 1.0000000
|
|
S 1
|
|
1 2.0090000 1.0000000
|
|
S 1
|
|
1 0.8055000 1.0000000
|
|
S 1
|
|
1 0.1070000 1.0000000
|
|
S 1
|
|
1 0.0375000 1.0000000
|
|
P 1
|
|
1 21.3900000 1.0000000
|
|
P 1
|
|
1 2.6500000 1.0000000
|
|
P 1
|
|
1 0.8619000 1.0000000
|
|
P 1
|
|
1 0.0800000 1.0000000
|
|
P 1
|
|
1 0.0230000 1.0000000
|
|
D 1
|
|
1 39.2500000 1.0000000
|
|
D 1
|
|
1 10.7800000 1.0000000
|
|
D 1
|
|
1 3.4960000 1.0000000
|
|
D 1
|
|
1 1.0660000 1.0000000
|
|
D 1
|
|
1 0.2606000 1.0000000
|
|
|
|
NICKEL
|
|
S 1
|
|
1 7.6200000 1.0000000
|
|
S 1
|
|
1 2.2940000 1.0000000
|
|
S 1
|
|
1 0.8760000 1.0000000
|
|
S 1
|
|
1 0.1153000 1.0000000
|
|
S 1
|
|
1 0.0396000 1.0000000
|
|
P 1
|
|
1 23.6600000 1.0000000
|
|
P 1
|
|
1 2.8930000 1.0000000
|
|
P 1
|
|
1 0.9435000 1.0000000
|
|
P 1
|
|
1 0.0840000 1.0000000
|
|
P 1
|
|
1 0.0240000 1.0000000
|
|
D 1
|
|
1 42.7200000 1.0000000
|
|
D 1
|
|
1 11.7600000 1.0000000
|
|
D 1
|
|
1 3.8170000 1.0000000
|
|
D 1
|
|
1 1.1690000 1.0000000
|
|
D 1
|
|
1 0.2836000 1.0000000
|
|
|
|
COPPER
|
|
S 1
|
|
1 8.1760000 1.0000000
|
|
S 1
|
|
1 2.5680000 1.0000000
|
|
S 1
|
|
1 0.9587000 1.0000000
|
|
S 1
|
|
1 0.1153000 1.0000000
|
|
S 1
|
|
1 0.0396000 1.0000000
|
|
P 1
|
|
1 25.6300000 1.0000000
|
|
P 1
|
|
1 3.1660000 1.0000000
|
|
P 1
|
|
1 1.0230000 1.0000000
|
|
P 1
|
|
1 0.0860000 1.0000000
|
|
P 1
|
|
1 0.0240000 1.0000000
|
|
D 1
|
|
1 41.3400000 1.0000000
|
|
D 1
|
|
1 11.4200000 1.0000000
|
|
D 1
|
|
1 3.8390000 1.0000000
|
|
D 1
|
|
1 1.2300000 1.0000000
|
|
D 1
|
|
1 0.3102000 1.0000000
|
|
|
|
ZINC
|
|
S 1
|
|
1 0.7997000 1.0000000
|
|
S 1
|
|
1 0.1752000 1.0000000
|
|
S 1
|
|
1 0.0556000 1.0000000
|
|
P 1
|
|
1 0.1202000 1.0000000
|
|
P 1
|
|
1 0.0351000 1.0000000
|
|
D 1
|
|
1 68.8500000 1.0000000
|
|
D 1
|
|
1 18.3200000 1.0000000
|
|
D 1
|
|
1 5.9220000 1.0000000
|
|
D 1
|
|
1 1.9270000 1.0000000
|
|
D 1
|
|
1 0.5528000 1.0000000
|
|
|
|
GALLIUM
|
|
S 1
|
|
1 0.8306000 1.0000000
|
|
S 1
|
|
1 0.3392000 1.0000000
|
|
S 1
|
|
1 0.0918000 1.0000000
|
|
P 1
|
|
1 1.6750000 1.0000000
|
|
P 1
|
|
1 0.2030000 1.0000000
|
|
P 1
|
|
1 0.0579000 1.0000000
|
|
|
|
GERMANIUM
|
|
S 1
|
|
1 0.8935000 1.0000000
|
|
S 1
|
|
1 0.4424000 1.0000000
|
|
S 1
|
|
1 0.1162000 1.0000000
|
|
P 1
|
|
1 1.8770000 1.0000000
|
|
P 1
|
|
1 0.2623000 1.0000000
|
|
P 1
|
|
1 0.0798000 1.0000000
|
|
|
|
ARSENIC
|
|
S 1
|
|
1 0.9635000 1.0000000
|
|
S 1
|
|
1 0.5427000 1.0000000
|
|
S 1
|
|
1 0.1407000 1.0000000
|
|
P 1
|
|
1 2.0840000 1.0000000
|
|
P 1
|
|
1 0.3224000 1.0000000
|
|
P 1
|
|
1 0.1020000 1.0000000
|
|
|
|
SELENIUM
|
|
S 1
|
|
1 1.0330000 1.0000000
|
|
S 1
|
|
1 0.6521000 1.0000000
|
|
S 1
|
|
1 0.1660000 1.0000000
|
|
P 1
|
|
1 2.3660000 1.0000000
|
|
P 1
|
|
1 0.3833000 1.0000000
|
|
P 1
|
|
1 0.1186000 1.0000000
|
|
|
|
BROMINE
|
|
S 1
|
|
1 1.1590000 1.0000000
|
|
S 1
|
|
1 0.7107000 1.0000000
|
|
S 1
|
|
1 0.1905000 1.0000000
|
|
P 1
|
|
1 2.6910000 1.0000000
|
|
P 1
|
|
1 0.4446000 1.0000000
|
|
P 1
|
|
1 0.1377000 1.0000000
|
|
|
|
KRYPTON
|
|
S 1
|
|
1 1.2270000 1.0000000
|
|
S 1
|
|
1 0.8457000 1.0000000
|
|
S 1
|
|
1 0.2167000 1.0000000
|
|
P 1
|
|
1 2.9200000 1.0000000
|
|
P 1
|
|
1 0.5169000 1.0000000
|
|
P 1
|
|
1 0.1614000 1.0000000
|
|
|
|
RUBIDIUM
|
|
S 1
|
|
1 1.4570000 1.0000000
|
|
S 1
|
|
1 0.9400000 1.0000000
|
|
S 1
|
|
1 0.2706000 1.0000000
|
|
S 1
|
|
1 0.0366000 1.0000000
|
|
S 1
|
|
1 0.0155000 1.0000000
|
|
P 1
|
|
1 3.3000000 1.0000000
|
|
P 1
|
|
1 0.5985000 1.0000000
|
|
P 1
|
|
1 0.1947000 1.0000000
|
|
P 1
|
|
1 0.0318000 1.0000000
|
|
P 1
|
|
1 0.0124000 1.0000000
|
|
|
|
STRONTIUM
|
|
S 1
|
|
1 1.6480000 1.0000000
|
|
S 1
|
|
1 1.0030000 1.0000000
|
|
S 1
|
|
1 0.3106000 1.0000000
|
|
S 1
|
|
1 0.1099000 1.0000000
|
|
S 1
|
|
1 0.0292000 1.0000000
|
|
P 1
|
|
1 3.5520000 1.0000000
|
|
P 1
|
|
1 0.6975000 1.0000000
|
|
P 1
|
|
1 0.2480000 1.0000000
|
|
P 1
|
|
1 0.0570000 1.0000000
|
|
P 1
|
|
1 0.0222000 1.0000000
|
|
|
|
YTTRIUM
|
|
S 1
|
|
1 1.7510000 1.0000000
|
|
S 1
|
|
1 1.1430000 1.0000000
|
|
S 1
|
|
1 0.3581000 1.0000000
|
|
S 1
|
|
1 0.1058000 1.0000000
|
|
S 1
|
|
1 0.0318000 1.0000000
|
|
P 1
|
|
1 3.8840000 1.0000000
|
|
P 1
|
|
1 0.7660000 1.0000000
|
|
P 1
|
|
1 0.2890000 1.0000000
|
|
P 1
|
|
1 0.0629000 1.0000000
|
|
P 1
|
|
1 0.0223000 1.0000000
|
|
D 1
|
|
1 1.5230000 1.0000000
|
|
D 1
|
|
1 0.5634000 1.0000000
|
|
D 1
|
|
1 0.1834000 1.0000000
|
|
D 1
|
|
1 0.0569000 1.0000000
|
|
|
|
ZIRCONIUM
|
|
S 1
|
|
1 1.9760000 1.0000000
|
|
S 1
|
|
1 1.1540000 1.0000000
|
|
S 1
|
|
1 0.3910000 1.0000000
|
|
S 1
|
|
1 0.1001000 1.0000000
|
|
S 1
|
|
1 0.0334000 1.0000000
|
|
P 1
|
|
1 4.1920000 1.0000000
|
|
P 1
|
|
1 0.8764000 1.0000000
|
|
P 1
|
|
1 0.2972000 1.0000000
|
|
P 1
|
|
1 0.0724000 1.0000000
|
|
P 1
|
|
1 0.0243000 1.0000000
|
|
D 1
|
|
1 2.2690000 1.0000000
|
|
D 1
|
|
1 0.7855000 1.0000000
|
|
D 1
|
|
1 0.2615000 1.0000000
|
|
D 1
|
|
1 0.0802000 1.0000000
|
|
|
|
NIOBIUM
|
|
S 1
|
|
1 2.1820000 1.0000000
|
|
S 1
|
|
1 1.2090000 1.0000000
|
|
S 1
|
|
1 0.4165000 1.0000000
|
|
S 1
|
|
1 0.1454000 1.0000000
|
|
S 1
|
|
1 0.0392000 1.0000000
|
|
P 1
|
|
1 4.5190000 1.0000000
|
|
P 1
|
|
1 0.9406000 1.0000000
|
|
P 1
|
|
1 0.3492000 1.0000000
|
|
P 1
|
|
1 0.0752000 1.0000000
|
|
P 1
|
|
1 0.0247000 1.0000000
|
|
D 1
|
|
1 3.4660000 1.0000000
|
|
D 1
|
|
1 0.9938000 1.0000000
|
|
D 1
|
|
1 0.3350000 1.0000000
|
|
D 1
|
|
1 0.1024000 1.0000000
|
|
|
|
MOLYBDENUM
|
|
S 1
|
|
1 2.3610000 1.0000000
|
|
S 1
|
|
1 1.3090000 1.0000000
|
|
S 1
|
|
1 0.4500000 1.0000000
|
|
S 1
|
|
1 0.1681000 1.0000000
|
|
S 1
|
|
1 0.0423000 1.0000000
|
|
P 1
|
|
1 4.8950000 1.0000000
|
|
P 1
|
|
1 1.0440000 1.0000000
|
|
P 1
|
|
1 0.3877000 1.0000000
|
|
P 1
|
|
1 0.0780000 1.0000000
|
|
P 1
|
|
1 0.0247000 1.0000000
|
|
D 1
|
|
1 2.9930000 1.0000000
|
|
D 1
|
|
1 1.0630000 1.0000000
|
|
D 1
|
|
1 0.3721000 1.0000000
|
|
D 1
|
|
1 0.1178000 1.0000000
|
|
|
|
TECHNETIUM
|
|
S 1
|
|
1 2.3420000 1.0000000
|
|
S 1
|
|
1 1.6340000 1.0000000
|
|
S 1
|
|
1 0.5094000 1.0000000
|
|
S 1
|
|
1 0.1706000 1.0000000
|
|
S 1
|
|
1 0.0435000 1.0000000
|
|
P 1
|
|
1 5.2780000 1.0000000
|
|
P 1
|
|
1 1.1560000 1.0000000
|
|
P 1
|
|
1 0.4302000 1.0000000
|
|
P 1
|
|
1 0.0895000 1.0000000
|
|
P 1
|
|
1 0.0246000 1.0000000
|
|
D 1
|
|
1 4.6320000 1.0000000
|
|
D 1
|
|
1 1.2790000 1.0000000
|
|
D 1
|
|
1 0.4425000 1.0000000
|
|
D 1
|
|
1 0.1364000 1.0000000
|
|
|
|
RUTHENIUM
|
|
S 1
|
|
1 2.5650000 1.0000000
|
|
S 1
|
|
1 1.5080000 1.0000000
|
|
S 1
|
|
1 0.5129000 1.0000000
|
|
S 1
|
|
1 0.1362000 1.0000000
|
|
S 1
|
|
1 0.0417000 1.0000000
|
|
P 1
|
|
1 4.8590000 1.0000000
|
|
P 1
|
|
1 1.2190000 1.0000000
|
|
P 1
|
|
1 0.4413000 1.0000000
|
|
P 1
|
|
1 0.0830000 1.0000000
|
|
P 1
|
|
1 0.0250000 1.0000000
|
|
D 1
|
|
1 4.1950000 1.0000000
|
|
D 1
|
|
1 1.3770000 1.0000000
|
|
D 1
|
|
1 0.4828000 1.0000000
|
|
D 1
|
|
1 0.1501000 1.0000000
|
|
|
|
RHODIUM
|
|
S 1
|
|
1 2.6460000 1.0000000
|
|
S 1
|
|
1 1.7510000 1.0000000
|
|
S 1
|
|
1 0.5713000 1.0000000
|
|
S 1
|
|
1 0.1438000 1.0000000
|
|
S 1
|
|
1 0.0428000 1.0000000
|
|
P 1
|
|
1 5.4400000 1.0000000
|
|
P 1
|
|
1 1.3290000 1.0000000
|
|
P 1
|
|
1 0.4845000 1.0000000
|
|
P 1
|
|
1 0.0869000 1.0000000
|
|
P 1
|
|
1 0.0257000 1.0000000
|
|
D 1
|
|
1 3.6690000 1.0000000
|
|
D 1
|
|
1 1.4230000 1.0000000
|
|
D 1
|
|
1 0.5091000 1.0000000
|
|
D 1
|
|
1 0.1610000 1.0000000
|
|
|
|
PALLADIUM
|
|
S 1
|
|
1 2.7870000 1.0000000
|
|
S 1
|
|
1 1.9650000 1.0000000
|
|
S 1
|
|
1 0.6243000 1.0000000
|
|
S 1
|
|
1 0.1496000 1.0000000
|
|
S 1
|
|
1 0.0436000 1.0000000
|
|
P 1
|
|
1 5.9990000 1.0000000
|
|
P 1
|
|
1 1.4430000 1.0000000
|
|
P 1
|
|
1 0.5264000 1.0000000
|
|
P 1
|
|
1 0.0899000 1.0000000
|
|
P 1
|
|
1 0.0262000 1.0000000
|
|
D 1
|
|
1 6.0910000 1.0000000
|
|
D 1
|
|
1 1.7190000 1.0000000
|
|
D 1
|
|
1 0.6056000 1.0000000
|
|
D 1
|
|
1 0.1883000 1.0000000
|
|
|
|
SILVER
|
|
S 1
|
|
1 2.9500000 1.0000000
|
|
S 1
|
|
1 2.1490000 1.0000000
|
|
S 1
|
|
1 0.6684000 1.0000000
|
|
S 1
|
|
1 0.0997000 1.0000000
|
|
S 1
|
|
1 0.0347000 1.0000000
|
|
P 1
|
|
1 6.5530000 1.0000000
|
|
P 1
|
|
1 1.5650000 1.0000000
|
|
P 1
|
|
1 0.5748000 1.0000000
|
|
P 1
|
|
1 0.0833000 1.0000000
|
|
P 1
|
|
1 0.0252000 1.0000000
|
|
D 1
|
|
1 3.3910000 1.0000000
|
|
D 1
|
|
1 1.5990000 1.0000000
|
|
D 1
|
|
1 0.6282000 1.0000000
|
|
D 1
|
|
1 0.2108000 1.0000000
|
|
|
|
CADMIUM
|
|
S 1
|
|
1 0.5095000 1.0000000
|
|
S 1
|
|
1 0.1924000 1.0000000
|
|
S 1
|
|
1 0.0544000 1.0000000
|
|
P 1
|
|
1 0.8270000 1.0000000
|
|
P 1
|
|
1 0.1287000 1.0000000
|
|
P 1
|
|
1 0.0405000 1.0000000
|
|
D 1
|
|
1 5.1480000 1.0000000
|
|
D 1
|
|
1 1.9660000 1.0000000
|
|
D 1
|
|
1 0.7360000 1.0000000
|
|
D 1
|
|
1 0.2479000 1.0000000
|
|
|
|
INDIUM
|
|
S 1
|
|
1 0.4915000 1.0000000
|
|
S 1
|
|
1 0.3404000 1.0000000
|
|
S 1
|
|
1 0.0774000 1.0000000
|
|
P 1
|
|
1 0.9755000 1.0000000
|
|
P 1
|
|
1 0.1550000 1.0000000
|
|
P 1
|
|
1 0.0474000 1.0000000
|
|
|
|
TIN
|
|
S 1
|
|
1 0.5418000 1.0000000
|
|
S 1
|
|
1 0.3784000 1.0000000
|
|
S 1
|
|
1 0.0926000 1.0000000
|
|
P 1
|
|
1 1.0470000 1.0000000
|
|
P 1
|
|
1 0.1932000 1.0000000
|
|
P 1
|
|
1 0.0630000 1.0000000
|
|
|
|
ANTIMONY
|
|
S 1
|
|
1 0.5863000 1.0000000
|
|
S 1
|
|
1 0.4293000 1.0000000
|
|
S 1
|
|
1 0.1078000 1.0000000
|
|
P 1
|
|
1 1.1110000 1.0000000
|
|
P 1
|
|
1 0.2365000 1.0000000
|
|
P 1
|
|
1 0.0800000 1.0000000
|
|
|
|
TELLURIUM
|
|
S 1
|
|
1 0.6938000 1.0000000
|
|
S 1
|
|
1 0.4038000 1.0000000
|
|
S 1
|
|
1 0.1165000 1.0000000
|
|
P 1
|
|
1 1.2310000 1.0000000
|
|
P 1
|
|
1 0.2756000 1.0000000
|
|
P 1
|
|
1 0.0911000 1.0000000
|
|
|
|
IODINE
|
|
S 1
|
|
1 0.7242000 1.0000000
|
|
S 1
|
|
1 0.4653000 1.0000000
|
|
S 1
|
|
1 0.1336000 1.0000000
|
|
P 1
|
|
1 1.2900000 1.0000000
|
|
P 1
|
|
1 0.3180000 1.0000000
|
|
P 1
|
|
1 0.1053000 1.0000000
|
|
|
|
XENON
|
|
S 1
|
|
1 0.7646000 1.0000000
|
|
S 1
|
|
1 0.5322000 1.0000000
|
|
S 1
|
|
1 0.1491000 1.0000000
|
|
P 1
|
|
1 1.2110000 1.0000000
|
|
P 1
|
|
1 0.3808000 1.0000000
|
|
P 1
|
|
1 0.1259000 1.0000000
|
|
|
|
CESIUM
|
|
S 1
|
|
1 0.8709000 1.0000000
|
|
S 1
|
|
1 0.5393000 1.0000000
|
|
S 1
|
|
1 0.1724000 1.0000000
|
|
S 1
|
|
1 0.0393000 1.0000000
|
|
S 1
|
|
1 0.0151000 1.0000000
|
|
P 1
|
|
1 1.4680000 1.0000000
|
|
P 1
|
|
1 0.4134000 1.0000000
|
|
P 1
|
|
1 0.1458000 1.0000000
|
|
P 1
|
|
1 0.0279000 1.0000000
|
|
P 1
|
|
1 0.0113000 1.0000000
|
|
|
|
BARIUM
|
|
S 1
|
|
1 0.8699000 1.0000000
|
|
S 1
|
|
1 0.6676000 1.0000000
|
|
S 1
|
|
1 0.1982000 1.0000000
|
|
S 1
|
|
1 0.0823000 1.0000000
|
|
S 1
|
|
1 0.0231000 1.0000000
|
|
P 1
|
|
1 1.6050000 1.0000000
|
|
P 1
|
|
1 0.4790000 1.0000000
|
|
P 1
|
|
1 0.1804000 1.0000000
|
|
P 1
|
|
1 0.0476000 1.0000000
|
|
P 1
|
|
1 0.0192000 1.0000000
|
|
|
|
LANTHANUM
|
|
S 1
|
|
1 0.9167000 1.0000000
|
|
S 1
|
|
1 0.7427000 1.0000000
|
|
S 1
|
|
1 0.2237000 1.0000000
|
|
S 1
|
|
1 0.0792000 1.0000000
|
|
S 1
|
|
1 0.0239000 1.0000000
|
|
P 1
|
|
1 1.5540000 1.0000000
|
|
P 1
|
|
1 0.5622000 1.0000000
|
|
P 1
|
|
1 0.2125000 1.0000000
|
|
P 1
|
|
1 0.0483000 1.0000000
|
|
P 1
|
|
1 0.0179000 1.0000000
|
|
D 1
|
|
1 0.4524000 1.0000000
|
|
D 1
|
|
1 0.1602000 1.0000000
|
|
D 1
|
|
1 0.0531000 1.0000000
|
|
|
|
HAFNIUM
|
|
S 1
|
|
1 1.9500000 1.0000000
|
|
S 1
|
|
1 1.1830000 1.0000000
|
|
S 1
|
|
1 0.3897000 1.0000000
|
|
S 1
|
|
1 0.1656000 1.0000000
|
|
S 1
|
|
1 0.0424000 1.0000000
|
|
P 1
|
|
1 1.9720000 1.0000000
|
|
P 1
|
|
1 1.3540000 1.0000000
|
|
P 1
|
|
1 0.3427000 1.0000000
|
|
P 1
|
|
1 0.0804000 1.0000000
|
|
P 1
|
|
1 0.0274000 1.0000000
|
|
D 1
|
|
1 0.8226000 1.0000000
|
|
D 1
|
|
1 0.2585000 1.0000000
|
|
D 1
|
|
1 0.0762000 1.0000000
|
|
|
|
TANTALUM
|
|
S 1
|
|
1 2.0440000 1.0000000
|
|
S 1
|
|
1 1.2670000 1.0000000
|
|
S 1
|
|
1 0.4157000 1.0000000
|
|
S 1
|
|
1 0.1671000 1.0000000
|
|
S 1
|
|
1 0.0482000 1.0000000
|
|
P 1
|
|
1 2.5650000 1.0000000
|
|
P 1
|
|
1 1.2290000 1.0000000
|
|
P 1
|
|
1 0.4244000 1.0000000
|
|
P 1
|
|
1 0.0840000 1.0000000
|
|
P 1
|
|
1 0.0280000 1.0000000
|
|
D 1
|
|
1 0.8948000 1.0000000
|
|
D 1
|
|
1 0.2989000 1.0000000
|
|
D 1
|
|
1 0.0935000 1.0000000
|
|
|
|
TUNGSTEN
|
|
S 1
|
|
1 2.1370000 1.0000000
|
|
S 1
|
|
1 1.3470000 1.0000000
|
|
S 1
|
|
1 0.4366000 1.0000000
|
|
S 1
|
|
1 0.1883000 1.0000000
|
|
S 1
|
|
1 0.0518000 1.0000000
|
|
P 1
|
|
1 3.0050000 1.0000000
|
|
P 1
|
|
1 1.2280000 1.0000000
|
|
P 1
|
|
1 0.4010000 1.0000000
|
|
P 1
|
|
1 0.0900000 1.0000000
|
|
P 1
|
|
1 0.0280000 1.0000000
|
|
D 1
|
|
1 0.9519000 1.0000000
|
|
D 1
|
|
1 0.3270000 1.0000000
|
|
D 1
|
|
1 0.1054000 1.0000000
|
|
|
|
RHENIUM
|
|
S 1
|
|
1 2.1850000 1.0000000
|
|
S 1
|
|
1 1.4510000 1.0000000
|
|
S 1
|
|
1 0.4585000 1.0000000
|
|
S 1
|
|
1 0.2314000 1.0000000
|
|
S 1
|
|
1 0.0566000 1.0000000
|
|
P 1
|
|
1 3.3580000 1.0000000
|
|
P 1
|
|
1 1.2710000 1.0000000
|
|
P 1
|
|
1 0.4644000 1.0000000
|
|
P 1
|
|
1 0.0890000 1.0000000
|
|
P 1
|
|
1 0.0280000 1.0000000
|
|
D 1
|
|
1 1.1160000 1.0000000
|
|
D 1
|
|
1 0.4267000 1.0000000
|
|
D 1
|
|
1 0.1378000 1.0000000
|
|
|
|
OSMIUM
|
|
S 1
|
|
1 2.2220000 1.0000000
|
|
S 1
|
|
1 1.4960000 1.0000000
|
|
S 1
|
|
1 0.4774000 1.0000000
|
|
S 1
|
|
1 0.2437000 1.0000000
|
|
S 1
|
|
1 0.0583000 1.0000000
|
|
P 1
|
|
1 2.5180000 1.0000000
|
|
P 1
|
|
1 1.4600000 1.0000000
|
|
P 1
|
|
1 0.4923000 1.0000000
|
|
P 1
|
|
1 0.0980000 1.0000000
|
|
P 1
|
|
1 0.0290000 1.0000000
|
|
D 1
|
|
1 1.1830000 1.0000000
|
|
D 1
|
|
1 0.4492000 1.0000000
|
|
D 1
|
|
1 0.1463000 1.0000000
|
|
|
|
IRIDIUM
|
|
S 1
|
|
1 2.3500000 1.0000000
|
|
S 1
|
|
1 1.5820000 1.0000000
|
|
S 1
|
|
1 0.5018000 1.0000000
|
|
S 1
|
|
1 0.2500000 1.0000000
|
|
S 1
|
|
1 0.0598000 1.0000000
|
|
P 1
|
|
1 2.7920000 1.0000000
|
|
P 1
|
|
1 1.5410000 1.0000000
|
|
P 1
|
|
1 0.5100000 1.0000000
|
|
P 1
|
|
1 0.0980000 1.0000000
|
|
P 1
|
|
1 0.0290000 1.0000000
|
|
D 1
|
|
1 1.2400000 1.0000000
|
|
D 1
|
|
1 0.4647000 1.0000000
|
|
D 1
|
|
1 0.1529000 1.0000000
|
|
|
|
PLATINUM
|
|
S 1
|
|
1 2.5470000 1.0000000
|
|
S 1
|
|
1 1.6140000 1.0000000
|
|
S 1
|
|
1 0.5167000 1.0000000
|
|
S 1
|
|
1 0.2651000 1.0000000
|
|
S 1
|
|
1 0.0580000 1.0000000
|
|
P 1
|
|
1 2.9110000 1.0000000
|
|
P 1
|
|
1 1.8360000 1.0000000
|
|
P 1
|
|
1 0.5982000 1.0000000
|
|
P 1
|
|
1 0.0996000 1.0000000
|
|
P 1
|
|
1 0.0290000 1.0000000
|
|
D 1
|
|
1 1.2430000 1.0000000
|
|
D 1
|
|
1 0.4271000 1.0000000
|
|
D 1
|
|
1 0.1370000 1.0000000
|
|
|
|
GOLD
|
|
S 1
|
|
1 2.8090000 1.0000000
|
|
S 1
|
|
1 1.5950000 1.0000000
|
|
S 1
|
|
1 0.5327000 1.0000000
|
|
S 1
|
|
1 0.2826000 1.0000000
|
|
S 1
|
|
1 0.0598000 1.0000000
|
|
P 1
|
|
1 3.6840000 1.0000000
|
|
P 1
|
|
1 1.6660000 1.0000000
|
|
P 1
|
|
1 0.5989000 1.0000000
|
|
P 1
|
|
1 0.0977000 1.0000000
|
|
P 1
|
|
1 0.0279000 1.0000000
|
|
D 1
|
|
1 1.2870000 1.0000000
|
|
D 1
|
|
1 0.4335000 1.0000000
|
|
D 1
|
|
1 0.1396000 1.0000000
|
|
|
|
MERCURY
|
|
S 1
|
|
1 0.5275000 1.0000000
|
|
S 1
|
|
1 0.2334000 1.0000000
|
|
S 1
|
|
1 0.0686100 1.0000000
|
|
P 1
|
|
1 0.6503000 1.0000000
|
|
P 1
|
|
1 0.1368000 1.0000000
|
|
P 1
|
|
1 0.0425600 1.0000000
|
|
D 1
|
|
1 1.4840000 1.0000000
|
|
D 1
|
|
1 0.5605000 1.0000000
|
|
D 1
|
|
1 0.1923000 1.0000000
|
|
|
|
THALLIUM
|
|
S 1
|
|
1 0.5355000 1.0000000
|
|
S 1
|
|
1 0.3082000 1.0000000
|
|
S 1
|
|
1 0.0818300 1.0000000
|
|
P 1
|
|
1 0.7977000 1.0000000
|
|
P 1
|
|
1 0.1498000 1.0000000
|
|
P 1
|
|
1 0.0443500 1.0000000
|
|
D 1
|
|
1 8.6550000 1.0000000
|
|
D 1
|
|
1 1.4150000 1.0000000
|
|
D 1
|
|
1 0.4442000 1.0000000
|
|
|
|
LEAD
|
|
S 1
|
|
1 0.5135000 1.0000000
|
|
S 1
|
|
1 0.3756000 1.0000000
|
|
S 1
|
|
1 0.0944000 1.0000000
|
|
P 1
|
|
1 0.8748000 1.0000000
|
|
P 1
|
|
1 0.1843000 1.0000000
|
|
P 1
|
|
1 0.0598000 1.0000000
|
|
|
|
BISMUTH
|
|
S 1
|
|
1 0.5744000 1.0000000
|
|
S 1
|
|
1 0.3851000 1.0000000
|
|
S 1
|
|
1 0.1050000 1.0000000
|
|
P 1
|
|
1 0.9105000 1.0000000
|
|
P 1
|
|
1 0.2194000 1.0000000
|
|
P 1
|
|
1 0.0745000 1.0000000
|
|
$END
|
|
|
|
$ECP
|
|
NA-ECP GEN 10 2
|
|
5 ----- d-ul potential -----
|
|
-10.0000000 1 175.5502590
|
|
-47.4902024 2 35.0516791
|
|
-17.2283007 2 7.9060270
|
|
-6.0637782 2 2.3365719
|
|
-0.7299393 2 0.7799867
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 243.3605846
|
|
36.2847626 1 41.5764759
|
|
72.9304880 2 13.2649167
|
|
23.8401151 2 3.6797165
|
|
6.0123861 2 0.9764209
|
|
6 ----- p-d potential -----
|
|
5.0000000 0 1257.2650682
|
|
117.4495683 1 189.6248810
|
|
423.3986704 2 54.5247759
|
|
109.3247297 2 13.7449955
|
|
31.3701656 2 3.6813579
|
|
7.1241813 2 0.9461106
|
|
MG-ECP GEN 10 2
|
|
5 ----- d-ul potential -----
|
|
-10.0000000 1 237.5484804
|
|
-55.8993968 2 47.7520367
|
|
-20.1391957 2 10.7837852
|
|
-7.0679107 2 3.1992124
|
|
-0.8133109 2 1.0636953
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 348.3008631
|
|
44.0075660 1 59.4680133
|
|
107.3861344 2 19.0767582
|
|
35.8289088 2 5.2965613
|
|
10.1143435 2 1.3867373
|
|
6 ----- p-d potential -----
|
|
5.0000000 0 1256.8739085
|
|
117.1053672 1 189.8608839
|
|
420.5972073 2 54.6949631
|
|
107.6122959 2 13.8990137
|
|
29.1002576 2 3.9597181
|
|
7.0875570 2 1.2552787
|
|
AL-ECP GEN 10 2
|
|
5 ----- d-ul potential -----
|
|
-10.0000000 1 304.7291926
|
|
-63.8079837 2 61.5299768
|
|
-22.8972174 2 13.9259006
|
|
-8.0063232 2 4.1463626
|
|
-0.8829345 2 1.3715443
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 467.8437756
|
|
50.9705682 1 79.3992216
|
|
143.8716460 2 25.4035967
|
|
48.0055753 2 6.9954696
|
|
14.0114180 2 1.7860129
|
|
6 ----- p-d potential -----
|
|
5.0000000 0 776.2717190
|
|
93.0595424 1 118.4992254
|
|
266.7686329 2 34.4107276
|
|
70.0725805 2 8.7859563
|
|
17.2290839 2 2.3406228
|
|
0.7105331 2 0.7398386
|
|
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
|
|
AR-ECP GEN 10 2
|
|
5 ----- d-ul potential -----
|
|
-10.0000000 1 711.5242175
|
|
-99.0606669 2 144.6708689
|
|
-35.2711767 2 32.9246992
|
|
-11.8151947 2 9.9103877
|
|
-1.0453382 2 3.1328926
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 152.8553033
|
|
11.2465621 1 82.1424792
|
|
250.7412812 2 83.7154800
|
|
139.1606543 2 23.8557161
|
|
41.2897981 2 4.3128823
|
|
6 ----- p-d potential -----
|
|
5.0000000 0 212.5573747
|
|
5.2787358 1 266.4884712
|
|
631.7135166 2 139.9222477
|
|
305.1649809 2 50.1097659
|
|
106.4807615 2 14.5537276
|
|
17.0215765 2 3.4828623
|
|
K-ECP GEN 10 2
|
|
5 ----- d-ul potential -----
|
|
-10.0000000 1 1067.1081575
|
|
-124.3469306 2 218.4185142
|
|
-43.9937468 2 50.0433502
|
|
-16.5946158 2 14.9374500
|
|
-1.8728686 2 5.0996937
|
|
3 ----- s-d potential -----
|
|
3.0000000 0 16.5503988
|
|
10.4828609 1 19.1641591
|
|
45.4561569 2 4.8910684
|
|
5 ----- p-d potential -----
|
|
5.0000000 0 95.3645855
|
|
5.5748307 1 119.1209062
|
|
309.6493189 2 57.0795815
|
|
125.5951809 2 17.4450910
|
|
23.1977649 2 4.4636131
|
|
CA-ECP GEN 10 2
|
|
5 ----- d-ul potential -----
|
|
-10.0000000 1 1270.4543808
|
|
-136.3684190 2 260.2495057
|
|
-48.3403600 2 59.7068501
|
|
-18.5141902 2 17.6818150
|
|
-2.2114740 2 5.9668207
|
|
3 ----- s-d potential -----
|
|
3.0000000 0 18.6029912
|
|
11.7228027 1 21.4138971
|
|
54.2117561 2 5.6851879
|
|
5 ----- p-d potential -----
|
|
5.0000000 0 134.7687233
|
|
5.1639340 1 181.8458004
|
|
442.8686022 2 80.9240132
|
|
175.0255989 2 23.3806993
|
|
28.8217434 2 5.1868564
|
|
SC-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 237.3166528
|
|
-48.9695553 2 42.6489004
|
|
-8.7066044 2 10.6211229
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 69.2552324
|
|
17.0584559 1 58.8953416
|
|
167.9595412 2 27.2637459
|
|
179.8382113 2 5.4737304
|
|
-121.1523144 2 5.1523607
|
|
6 ----- p-d potential -----
|
|
5.0000000 0 77.2512970
|
|
6.1088195 1 44.4527155
|
|
192.9384914 2 53.6854752
|
|
127.2274755 2 18.9421170
|
|
68.0945974 2 4.7970573
|
|
-41.6469108 2 4.4142925
|
|
TI-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 265.3263909
|
|
-51.8427816 2 47.7687815
|
|
-9.1429145 2 11.8903334
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 81.4730696
|
|
19.4825579 1 72.6496724
|
|
207.3349279 2 31.8128213
|
|
235.6744501 2 6.1664468
|
|
-166.8784387 2 5.8268347
|
|
5 ----- p-d potential -----
|
|
5.0000000 0 50.2966943
|
|
5.5348822 1 63.5089754
|
|
177.8419384 2 26.0996084
|
|
107.4207153 2 5.6022573
|
|
-71.9065902 2 5.2171069
|
|
V-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 296.4487582
|
|
-54.8909808 2 53.5015052
|
|
-9.7010586 2 13.3204510
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 93.2193654
|
|
22.5345689 1 71.1029567
|
|
216.5634009 2 33.8766993
|
|
252.6822538 2 6.8691200
|
|
-176.2671654 2 6.4804722
|
|
5 ----- p-d potential -----
|
|
5.0000000 0 52.0953977
|
|
5.7003555 1 65.6778411
|
|
182.9054274 2 27.4703764
|
|
117.2756226 2 6.2352020
|
|
-78.5829134 2 5.8139909
|
|
CR-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 329.2720539
|
|
-57.9409398 2 59.5487597
|
|
-10.2623285 2 14.8265966
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 100.0260653
|
|
25.2534599 1 67.8468124
|
|
210.6472366 2 34.6771006
|
|
235.2819587 2 7.6757005
|
|
-152.5343461 2 7.2077427
|
|
5 ----- p-d potential -----
|
|
5.0000000 0 47.9723321
|
|
5.6390266 1 59.6224873
|
|
164.8362198 2 26.0432600
|
|
106.0168018 2 6.5582692
|
|
-69.8585468 2 6.1268236
|
|
MN-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 357.3914469
|
|
-60.2990287 2 64.6477389
|
|
-10.4217834 2 16.0960833
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 107.4127215
|
|
16.2591819 1 111.4958973
|
|
276.9373928 2 46.5568346
|
|
241.3174342 2 8.3688135
|
|
-146.4635329 2 7.7237489
|
|
5 ----- p-d potential -----
|
|
5.0000000 0 80.0415103
|
|
5.7589756 1 105.6043646
|
|
285.2918654 2 40.8300466
|
|
143.4222647 2 8.0098457
|
|
-88.7031851 2 7.3390928
|
|
FE-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 392.6149787
|
|
-63.2667518 2 71.1756979
|
|
-10.9613338 2 17.7320281
|
|
5 ----- s-d potential -----
|
|
3.0000000 0 126.0571895
|
|
18.1729137 1 138.1264251
|
|
339.1231164 2 54.2098858
|
|
317.1068012 2 9.2837966
|
|
-207.3421649 2 8.6289082
|
|
5 ----- p-d potential -----
|
|
5.0000000 0 83.1759490
|
|
5.9535930 1 106.0559938
|
|
294.2665527 2 42.8284937
|
|
154.4244635 2 8.7701805
|
|
-95.3164249 2 8.0397818
|
|
CO-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 434.1076104
|
|
-66.7240276 2 78.8402758
|
|
-11.7192243 2 19.6037749
|
|
4 ----- s-d potential -----
|
|
3.0000000 0 151.2307582
|
|
20.1553110 1 169.6790026
|
|
413.3762244 2 64.9909423
|
|
133.8727705 2 12.5076287
|
|
4 ----- p-d potential -----
|
|
5.0000000 0 92.7319924
|
|
6.1892353 1 121.1910183
|
|
326.3215919 2 48.6265909
|
|
73.8788970 2 11.9966971
|
|
NI-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 469.9324331
|
|
-69.4084805 2 85.4236411
|
|
-12.0951020 2 21.2674984
|
|
4 ----- s-d potential -----
|
|
3.0000000 0 162.1686097
|
|
22.0253618 1 176.5333232
|
|
443.0181088 2 68.9562010
|
|
145.5696411 2 13.5792838
|
|
4 ----- p-d potential -----
|
|
5.0000000 0 69.0181506
|
|
4.9882824 1 275.5955596
|
|
256.6945853 2 47.1315453
|
|
78.4754450 2 12.9874075
|
|
CU-ECP GEN 10 2
|
|
3 ----- d-ul potential -----
|
|
-10.0000000 1 511.9951763
|
|
-72.5548282 2 93.2801074
|
|
-12.7450231 2 23.2206669
|
|
4 ----- s-d potential -----
|
|
3.0000000 0 173.1180854
|
|
23.8351825 1 185.2419886
|
|
473.8930488 2 73.1517847
|
|
157.6345823 2 14.6884157
|
|
4 ----- p-d potential -----
|
|
5.0000000 0 100.7191369
|
|
6.4990936 1 130.8345665
|
|
351.4605395 2 53.8683720
|
|
85.5016036 2 14.0989469
|
|
ZN-ECP GEN 18 3
|
|
5 ----- f-ul potential -----
|
|
-18.0000000 1 386.7379660
|
|
-124.3527403 2 72.8587359
|
|
-30.6601822 2 15.9066170
|
|
-10.6358989 2 4.3502340
|
|
-0.7683623 2 1.2842199
|
|
5 ----- s-f potential -----
|
|
3.0000000 0 19.0867858
|
|
22.5234225 1 5.0231080
|
|
48.4465942 2 1.2701744
|
|
-44.5560119 2 1.0671287
|
|
12.9983958 2 0.9264190
|
|
5 ----- p-f potential -----
|
|
5.0000000 0 43.4927750
|
|
20.7435589 1 20.8692669
|
|
90.3027158 2 21.7118378
|
|
74.6610316 2 6.3616915
|
|
9.8894424 2 1.2291195
|
|
3 ----- d-f potential -----
|
|
-4.8490359 2 13.5851800
|
|
3.6913379 2 9.8373050
|
|
-0.5037319 2 0.8373113
|
|
GA-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-28.0000000 1 260.9051184
|
|
-161.6248634 2 50.4244564
|
|
-49.2659751 2 10.7195520
|
|
-16.9305942 2 3.1563995
|
|
-1.5149893 2 0.9502385
|
|
5 ----- s-f potential -----
|
|
3.0000000 0 339.0575995
|
|
93.8597449 1 95.9625227
|
|
308.6495485 2 30.0989360
|
|
94.7290607 2 7.8907039
|
|
27.0931066 2 2.1154234
|
|
5 ----- p-f potential -----
|
|
5.0000000 0 30.1202708
|
|
22.8495315 1 14.6143825
|
|
43.3974907 2 12.4639433
|
|
48.6203923 2 5.1039219
|
|
14.7365483 2 1.6566033
|
|
5 ----- d-f potential -----
|
|
3.0000000 0 32.2704306
|
|
24.2994834 1 10.9444004
|
|
35.4415813 2 4.5111791
|
|
9.1055575 2 1.5561710
|
|
0.9601121 2 0.5550926
|
|
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
|
|
KR-ECP GEN 28 3
|
|
4 ----- f-ul potential -----
|
|
-28.0000000 1 237.5470853
|
|
-143.4259955 2 45.7406754
|
|
-44.3723838 2 9.7073237
|
|
-6.2911252 2 2.9320738
|
|
4 ----- s-f potential -----
|
|
3.0000000 0 70.7606918
|
|
37.1893647 1 33.6809745
|
|
132.2973958 2 13.8075281
|
|
47.9346985 2 3.3188254
|
|
5 ----- p-f potential -----
|
|
5.0000000 0 57.7676804
|
|
26.1564008 1 27.6779453
|
|
96.3176501 2 30.4757449
|
|
103.6632794 2 10.3642639
|
|
31.0779315 2 2.8470827
|
|
5 ----- d-f potential -----
|
|
3.0000000 0 85.3902277
|
|
24.4356537 1 36.0781993
|
|
85.7229402 2 38.0387668
|
|
91.6970578 2 10.6069882
|
|
11.8300709 2 1.9390148
|
|
RB-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0364362 0 879.5983664
|
|
-20.8033052 1 142.0188695
|
|
-115.4661910 2 40.9346882
|
|
-42.5061293 2 9.9084802
|
|
-5.5247889 2 3.1556041
|
|
4 ----- s-f potential -----
|
|
2.9747910 0 70.9807215
|
|
36.1170435 1 38.6949807
|
|
152.2741068 2 15.9082035
|
|
53.7151906 2 3.7152659
|
|
5 ----- p-f potential -----
|
|
4.9551026 0 93.3058684
|
|
24.2726236 1 47.1221370
|
|
215.2341411 2 48.8050640
|
|
151.6687666 2 14.3784949
|
|
33.8750280 2 3.0547807
|
|
4 ----- d-f potential -----
|
|
3.0465224 0 33.0477430
|
|
29.4243624 1 9.9601880
|
|
33.4431808 2 3.7403577
|
|
11.1029460 2 0.8124208
|
|
SR-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0384323 0 782.3804631
|
|
-20.6174271 1 124.6542338
|
|
-101.1737744 2 36.9874966
|
|
-38.7743603 2 9.8828819
|
|
-4.6479243 2 3.2829588
|
|
4 ----- s-f potential -----
|
|
2.9989022 0 59.3240631
|
|
25.6552669 1 55.2038472
|
|
183.1818533 2 20.4692092
|
|
58.4384739 2 3.9588141
|
|
5 ----- p-f potential -----
|
|
4.9551189 0 92.1201991
|
|
25.4472367 1 46.8132559
|
|
203.8002780 2 48.6566432
|
|
155.0518740 2 14.9503238
|
|
39.3605192 2 3.4268785
|
|
5 ----- d-f potential -----
|
|
3.0056451 0 65.8291301
|
|
26.7064119 1 32.7282621
|
|
74.5756901 2 21.1146030
|
|
63.1742121 2 9.1071292
|
|
20.2961162 2 2.8110754
|
|
Y-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0404817 0 578.4310349
|
|
-20.6194344 1 152.7792004
|
|
-116.7522279 2 44.9301524
|
|
-43.7975806 2 11.4587918
|
|
-5.4247609 2 3.7523267
|
|
4 ----- s-f potential -----
|
|
2.9801339 0 59.4715114
|
|
34.7834676 1 17.2173553
|
|
28.8453246 2 18.4797093
|
|
64.7642088 2 4.3276192
|
|
4 ----- p-f potential -----
|
|
4.9885783 0 45.7271005
|
|
19.6506564 1 49.4595886
|
|
194.0943181 2 18.9952373
|
|
43.1349769 2 3.6603193
|
|
5 ----- d-f potential -----
|
|
3.0066647 0 62.8268435
|
|
25.9879250 1 31.8897904
|
|
85.7172897 2 18.3646572
|
|
48.7792568 2 7.3062400
|
|
11.4535104 2 2.4051635
|
|
ZR-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0425843 0 645.9321873
|
|
-20.2222409 1 134.7547401
|
|
-101.8695172 2 42.3074619
|
|
-41.6195784 2 12.0003227
|
|
-4.6986160 2 4.1260454
|
|
3 ----- s-f potential -----
|
|
2.7910559 0 117.6251862
|
|
41.9489459 1 22.9646089
|
|
67.7271866 2 4.5225298
|
|
4 ----- p-f potential -----
|
|
4.9911144 0 47.1953145
|
|
20.7193172 1 48.0356033
|
|
195.5867758 2 19.4541456
|
|
48.2877176 2 4.0512875
|
|
5 ----- d-f potential -----
|
|
3.0049226 0 79.9073983
|
|
25.9377989 1 45.8263798
|
|
125.1244934 2 26.9903522
|
|
70.7634022 2 9.6835718
|
|
15.0492822 2 2.7995666
|
|
NB-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0447401 0 342.9638405
|
|
-20.0535100 1 139.9308014
|
|
-103.7244021 2 43.3523405
|
|
-41.0459165 2 12.4448533
|
|
-4.2046219 2 4.3204837
|
|
3 ----- s-f potential -----
|
|
2.7964669 0 112.8630617
|
|
42.8845786 1 22.9678676
|
|
75.1876966 2 4.9340673
|
|
4 ----- p-f potential -----
|
|
4.9461846 0 63.6801963
|
|
24.8316376 1 23.0912429
|
|
137.9183292 2 24.4283647
|
|
50.9778471 2 4.2310090
|
|
5 ----- d-f potential -----
|
|
3.0064059 0 99.3359636
|
|
25.5347458 1 64.0586472
|
|
178.9597452 2 37.0891011
|
|
92.9577490 2 12.0708574
|
|
18.4744256 2 3.1575323
|
|
MO-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0469492 0 537.9667807
|
|
-20.2080084 1 147.8982938
|
|
-106.2116302 2 45.7358898
|
|
-41.8107368 2 13.2911467
|
|
-4.2054103 2 4.7059961
|
|
3 ----- s-f potential -----
|
|
2.8063717 0 110.2991760
|
|
44.5162012 1 23.2014645
|
|
82.7785227 2 5.3530131
|
|
4 ----- p-f potential -----
|
|
4.9420876 0 63.2901397
|
|
25.8604976 1 23.3315302
|
|
132.4708742 2 24.6759423
|
|
57.3149794 2 4.6493040
|
|
5 ----- d-f potential -----
|
|
3.0054591 0 104.4839977
|
|
26.3637851 1 66.2307245
|
|
183.3849199 2 39.1283176
|
|
98.4453068 2 13.1164437
|
|
22.4901377 2 3.6280263
|
|
TC-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0492115 0 501.1199409
|
|
-20.1467308 1 150.2468844
|
|
-105.5792880 2 46.7097914
|
|
-41.5901197 2 13.9339014
|
|
-3.9415111 2 4.9854069
|
|
3 ----- s-f potential -----
|
|
2.8222374 0 108.1775995
|
|
46.7330708 1 23.6594351
|
|
90.5318657 2 5.7814977
|
|
4 ----- p-f potential -----
|
|
4.9390782 0 63.3062014
|
|
26.9229631 1 23.6935532
|
|
128.5079796 2 25.0525854
|
|
63.7490250 2 5.0717084
|
|
5 ----- d-f potential -----
|
|
2.9921902 0 102.7721397
|
|
28.1821379 1 45.6713756
|
|
89.0548465 2 48.2611997
|
|
121.1894325 2 15.7089115
|
|
25.5866973 2 3.9484576
|
|
RU-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0515270 0 554.3796303
|
|
-20.1816536 1 155.1066871
|
|
-105.9966915 2 48.4976263
|
|
-42.2166788 2 14.7701594
|
|
-3.7675024 2 5.2077363
|
|
5 ----- s-f potential -----
|
|
2.9578344 0 66.7118060
|
|
25.3748707 1 77.3503632
|
|
536.1262372 2 18.3571445
|
|
-651.2057221 2 11.8404727
|
|
381.3816943 2 8.1179479
|
|
5 ----- p-f potential -----
|
|
4.9651557 0 54.9937915
|
|
23.8861501 1 13.9399212
|
|
464.4631344 2 15.2118246
|
|
-714.4451788 2 10.5460691
|
|
377.5503594 2 7.5539486
|
|
4 ----- d-f potential -----
|
|
3.0352988 0 60.3444595
|
|
23.2901723 1 45.2100305
|
|
146.0926620 2 19.1190074
|
|
28.9129770 2 4.2712090
|
|
RH-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0538958 0 600.3243032
|
|
-20.1316282 1 157.6910176
|
|
-105.3654121 2 49.8841995
|
|
-42.3274370 2 15.5966895
|
|
-3.6654043 2 5.5099296
|
|
5 ----- s-f potential -----
|
|
2.9753728 0 59.3442526
|
|
25.1230306 1 83.7426061
|
|
626.0926145 2 18.4530248
|
|
-812.2549385 2 12.4194606
|
|
467.3729340 2 8.8172913
|
|
5 ----- p-f potential -----
|
|
4.9537213 0 53.4309068
|
|
20.4871116 1 65.6671843
|
|
598.0120139 2 16.8369862
|
|
-718.4059028 2 11.3042136
|
|
382.8173151 2 8.0312444
|
|
4 ----- d-f potential -----
|
|
3.0279532 0 64.3993653
|
|
24.7526516 1 43.4625053
|
|
142.6844289 2 19.4020301
|
|
32.1406857 2 4.6879328
|
|
PD-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0563177 0 598.3336444
|
|
-20.1288036 1 162.4298290
|
|
-105.8197923 2 51.5714771
|
|
-42.5733345 2 16.4888260
|
|
-3.6165086 2 5.8287656
|
|
5 ----- s-f potential -----
|
|
3.0003651 0 73.3806304
|
|
32.4350093 1 14.7550438
|
|
459.0830383 2 17.8350204
|
|
-868.0629029 2 12.7111477
|
|
514.4726098 2 9.3292063
|
|
5 ----- p-f potential -----
|
|
4.9593099 0 55.6689877
|
|
21.1711029 1 64.2337771
|
|
605.0560092 2 17.6254952
|
|
-726.9641846 2 11.9058155
|
|
396.3274883 2 8.5100832
|
|
5 ----- d-f potential -----
|
|
3.0508745 0 49.9994728
|
|
22.2506580 1 39.7477547
|
|
674.8357698 2 11.4321366
|
|
-1040.8554048 2 9.1790080
|
|
505.9375147 2 7.5624429
|
|
AG-ECP GEN 28 3
|
|
5 ----- f-ul potential -----
|
|
-0.0587930 0 568.7006237
|
|
-20.1145146 1 162.3579066
|
|
-104.2733114 2 51.1025755
|
|
-40.4539787 2 16.9205822
|
|
-3.4420009 2 6.1669596
|
|
5 ----- s-f potential -----
|
|
2.9861527 0 76.0974658
|
|
35.1576460 1 15.3327359
|
|
450.1809906 2 18.7715345
|
|
-866.0248308 2 13.3663294
|
|
523.1110176 2 9.8236948
|
|
5 ----- p-f potential -----
|
|
4.9640671 0 56.3318043
|
|
21.5028219 1 69.0609098
|
|
546.0275453 2 19.2717998
|
|
-600.3822556 2 12.5770654
|
|
348.2949289 2 8.7956670
|
|
5 ----- d-f potential -----
|
|
3.0467486 0 53.4641078
|
|
23.3656705 1 40.1975457
|
|
777.2540117 2 11.9086073
|
|
-1238.8602423 2 9.7528183
|
|
608.0677121 2 8.1788997
|
|
CD-ECP GEN 36 3
|
|
7 ----- f-ul potential -----
|
|
-0.0613214 0 350.0762490
|
|
-24.9355593 1 81.1757778
|
|
-87.7728765 2 24.7747818
|
|
-19.0665030 2 12.5760330
|
|
-16.1901254 2 4.9889712
|
|
-3.9441254 2 1.8449910
|
|
-0.3097476 2 0.5309494
|
|
5 ----- s-f potential -----
|
|
2.9050102 0 54.5786193
|
|
39.6289198 1 16.0082316
|
|
57.4435790 2 5.2767462
|
|
90.2351166 2 0.9731070
|
|
-71.7139236 2 0.9305646
|
|
4 ----- p-f potential -----
|
|
1.9585463 0 41.3581766
|
|
37.5669844 1 12.1214982
|
|
44.0875104 2 3.4478806
|
|
12.5678599 2 0.9362175
|
|
6 ----- d-f potential -----
|
|
2.9753499 0 85.3710499
|
|
24.7054373 1 73.0500781
|
|
218.2163143 2 28.4262887
|
|
118.9945370 2 3.9450158
|
|
-82.4999671 2 3.5349379
|
|
-0.2413758 2 0.6482194
|
|
IN-ECP GEN 46 3
|
|
5 ----- f-ul potential -----
|
|
-0.0639031 0 0.1802071
|
|
-29.9082901 1 33.0176528
|
|
-63.3446824 2 9.7219749
|
|
-19.0058428 2 2.3481578
|
|
-2.5161921 2 0.7226853
|
|
5 ----- s-f potential -----
|
|
3.2301607 0 173.1403228
|
|
76.7809140 1 58.2752431
|
|
245.4770760 2 21.1294304
|
|
79.2892721 2 5.9581061
|
|
26.4089460 2 1.4830272
|
|
5 ----- p-f potential -----
|
|
4.4690290 0 35.9438033
|
|
43.6473399 1 11.2431083
|
|
50.7565406 2 3.5340830
|
|
-48.6730017 2 1.4120937
|
|
58.7692653 2 1.2828947
|
|
5 ----- d-f potential -----
|
|
3.1020770 0 42.6276817
|
|
36.5445090 1 14.5649330
|
|
48.8041808 2 5.5505378
|
|
19.4362361 2 1.8351485
|
|
3.9855647 2 0.5288122
|
|
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
|
|
XE-ECP GEN 46 3
|
|
6 ----- f-ul potential -----
|
|
-0.0776099 0 442.5138313
|
|
-32.4332953 1 106.0005534
|
|
-151.0853351 2 32.6123743
|
|
-46.4977626 2 9.4739667
|
|
-17.8080990 2 3.1147195
|
|
-1.6481163 2 0.9194472
|
|
5 ----- s-f potential -----
|
|
2.9170308 0 148.7400724
|
|
52.0620644 1 74.7687436
|
|
293.2865672 2 34.1548413
|
|
122.8610373 2 9.6899675
|
|
41.6867277 2 2.1065947
|
|
5 ----- p-f potential -----
|
|
2.0968515 0 8.1495157
|
|
30.0220424 1 113.9235640
|
|
172.8757636 2 35.1266431
|
|
67.7609841 2 8.1449579
|
|
29.8970913 2 1.7187138
|
|
5 ----- d-f potential -----
|
|
7.0414935 0 49.4518384
|
|
33.3391744 1 38.9480918
|
|
249.2893077 2 20.0161598
|
|
89.3576166 2 5.0614904
|
|
11.6206324 2 1.0672963
|
|
CS-ECP GEN 46 3
|
|
6 ----- f-ul potential -----
|
|
-0.0805109 0 636.7840130
|
|
-33.4311448 1 147.8912446
|
|
-193.9270887 2 42.5724911
|
|
-56.8301433 2 11.2427883
|
|
-18.6504975 2 3.5689707
|
|
-2.5411399 2 1.3107462
|
|
3 ----- s-f potential -----
|
|
3.0499934 0 40.8648070
|
|
37.9677514 1 10.9329329
|
|
45.2340673 2 2.2294903
|
|
4 ----- p-f potential -----
|
|
4.6406951 0 118.8598171
|
|
62.0313533 1 30.6847958
|
|
129.5909481 2 10.1762999
|
|
31.5186825 2 1.8272850
|
|
4 ----- d-f potential -----
|
|
7.3054473 0 16.0081704
|
|
33.2785760 1 2.6488291
|
|
53.1296948 2 14.5555672
|
|
16.2118878 2 0.6703604
|
|
BA-ECP GEN 46 3
|
|
6 ----- f-ul potential -----
|
|
-0.0834652 0 620.9690488
|
|
-33.3257671 1 146.3648826
|
|
-190.8607232 2 42.3207114
|
|
-55.1984172 2 11.2135151
|
|
-18.0236340 2 3.6963891
|
|
-2.1978281 2 1.3169502
|
|
4 ----- s-f potential -----
|
|
2.8131160 0 140.3669200
|
|
55.3050626 1 39.1436547
|
|
149.5513402 2 12.9553493
|
|
50.5078553 2 2.4308751
|
|
5 ----- p-f potential -----
|
|
4.9191812 0 99.4922261
|
|
39.3872075 1 68.2711309
|
|
335.0753584 2 36.1518181
|
|
131.2535153 2 10.1051537
|
|
36.3175025 2 2.0232648
|
|
5 ----- d-f potential -----
|
|
2.9764140 0 95.2752536
|
|
46.0571141 1 34.6604608
|
|
117.1658588 2 15.4891040
|
|
54.0130815 2 5.0015895
|
|
15.5784906 2 1.3236266
|
|
LA-ECP GEN 46 3
|
|
6 ----- f-ul potential -----
|
|
-0.0864727 0 740.9166034
|
|
-33.5168803 1 146.6571499
|
|
-189.0709829 2 42.3585413
|
|
-54.2464367 2 11.1647500
|
|
-17.1351342 2 3.7556343
|
|
-1.8092185 2 1.2871827
|
|
4 ----- s-f potential -----
|
|
2.8894943 0 125.6862665
|
|
61.9521592 1 37.5768955
|
|
164.8074490 2 12.6954869
|
|
55.6954609 2 2.6276082
|
|
4 ----- p-f potential -----
|
|
4.5978412 0 179.1782247
|
|
71.6719736 1 42.6195661
|
|
175.8965896 2 13.4135957
|
|
37.9136404 2 2.0950392
|
|
5 ----- d-f potential -----
|
|
2.9705496 0 104.7682064
|
|
46.5239946 1 40.1930340
|
|
137.4078176 2 18.5050798
|
|
63.4945183 2 5.8051185
|
|
18.0998654 2 1.4583220
|
|
HF-ECP GEN 60 4
|
|
6 ----- g-ul potential -----
|
|
-60.0000000 1 685.5502931
|
|
-588.4980664 2 151.8080485
|
|
-199.7748820 2 38.0522099
|
|
-77.2365121 2 10.2057544
|
|
-14.6532596 2 3.4376287
|
|
-0.6762204 2 0.8997539
|
|
7 ----- s-g potential -----
|
|
3.0000000 0 380.1096725
|
|
31.3395532 1 724.6234505
|
|
1251.6866138 2 281.4764603
|
|
700.8900106 2 89.3590988
|
|
266.0445845 2 22.9765773
|
|
465.0196155 2 3.6700035
|
|
-369.5404568 2 3.4703000
|
|
5 ----- p-g potential -----
|
|
2.0000000 0 228.3135771
|
|
60.2776972 1 64.0878447
|
|
192.2174983 2 20.5139289
|
|
339.6460089 2 3.1643736
|
|
-266.1066543 2 2.9880924
|
|
5 ----- d-g potential -----
|
|
3.0000000 0 143.7102399
|
|
54.6576760 1 63.1859170
|
|
217.5811427 2 32.0227449
|
|
125.1363084 2 10.7674922
|
|
37.6203195 2 3.1003260
|
|
5 ----- f-g potential -----
|
|
4.0000000 0 85.0395853
|
|
49.6358393 1 41.8198820
|
|
178.4657222 2 19.6524967
|
|
82.0077173 2 6.0777120
|
|
6.3063943 2 1.4776693
|
|
TA-ECP GEN 60 4
|
|
6 ----- g-ul potential -----
|
|
-60.0000000 1 768.2267533
|
|
-629.7129313 2 173.5940218
|
|
-221.1750503 2 43.7042268
|
|
-83.4769683 2 11.6181319
|
|
-17.8370275 2 4.0314618
|
|
-0.8160609 2 1.0905378
|
|
7 ----- s-g potential -----
|
|
3.0000000 0 365.4111559
|
|
33.9798985 1 697.1300915
|
|
1242.5776244 2 271.7810379
|
|
706.1663884 2 87.3074263
|
|
276.2464563 2 22.7492339
|
|
513.2283132 2 3.8680082
|
|
-412.9601916 2 3.6718891
|
|
5 ----- p-g potential -----
|
|
2.0000000 0 228.2107367
|
|
61.8174163 1 62.6185462
|
|
194.4975479 2 19.6465670
|
|
307.8346671 2 3.3651559
|
|
-230.6346381 2 3.1497236
|
|
5 ----- d-g potential -----
|
|
3.0000000 0 151.2755554
|
|
55.2670978 1 67.9794911
|
|
236.2957545 2 34.7474706
|
|
134.4755072 2 11.5656425
|
|
41.1401183 2 3.2930148
|
|
5 ----- f-g potential -----
|
|
4.0000000 0 82.8368029
|
|
50.7533760 1 38.0719872
|
|
162.0312877 2 17.4547034
|
|
72.0619298 2 5.6785931
|
|
6.0009895 2 1.5814041
|
|
W-ECP GEN 60 4
|
|
6 ----- g-ul potential -----
|
|
-60.0000000 1 839.4489120
|
|
-664.1987920 2 192.8532482
|
|
-238.6143651 2 48.6651974
|
|
-88.4192407 2 12.9221727
|
|
-20.6062326 2 4.5748890
|
|
-0.9283792 2 1.2681796
|
|
7 ----- s-g potential -----
|
|
3.0000000 0 313.4267518
|
|
39.1192967 1 699.3155462
|
|
1180.9692974 2 259.8923741
|
|
728.9564210 2 85.4999980
|
|
293.5591140 2 22.7635925
|
|
562.6731493 2 4.0764317
|
|
-457.3807185 2 3.8827162
|
|
5 ----- p-g potential -----
|
|
2.0000000 0 224.3926424
|
|
63.8948393 1 61.6736931
|
|
205.8901837 2 19.1469043
|
|
312.1427153 2 3.5565710
|
|
-231.3961281 2 3.3263210
|
|
5 ----- d-g potential -----
|
|
3.0000000 0 161.5278958
|
|
55.3315256 1 75.5814607
|
|
267.1976653 2 38.9115852
|
|
146.8485578 2 12.5426271
|
|
44.1055243 2 3.4615187
|
|
5 ----- f-g potential -----
|
|
4.0000000 0 91.2102727
|
|
50.3065523 1 45.4152756
|
|
190.7363098 2 22.0452967
|
|
91.7605552 2 6.9810413
|
|
8.4247312 2 1.8380480
|
|
RE-ECP GEN 60 4
|
|
6 ----- g-ul potential -----
|
|
-0.1497104 1 1833.8143836
|
|
-1669.2555781 2 414.0589456
|
|
-346.6661129 2 59.0349540
|
|
-96.6684892 2 11.9177094
|
|
-11.0738567 2 3.6531764
|
|
-0.5798552 2 1.2764184
|
|
7 ----- s-g potential -----
|
|
3.1497104 0 247.0023085
|
|
45.2969969 1 631.7195767
|
|
1116.4279585 2 249.2800441
|
|
793.6419065 2 84.2947315
|
|
318.2099193 2 23.0407912
|
|
586.3105025 2 4.2997111
|
|
-475.6904164 2 4.0974390
|
|
5 ----- p-g potential -----
|
|
2.1497104 0 193.6897726
|
|
64.2295736 1 56.9308394
|
|
218.8504607 2 18.7227602
|
|
344.4189168 2 3.7340020
|
|
-260.4727267 2 3.5127483
|
|
5 ----- d-g potential -----
|
|
3.1497104 0 126.2340824
|
|
46.5714868 1 80.7090826
|
|
304.3834595 2 42.5529714
|
|
157.1589652 2 13.4074494
|
|
48.5701211 2 3.6904228
|
|
5 ----- f-g potential -----
|
|
3.9569610 0 112.7786459
|
|
52.3586781 1 56.7815968
|
|
236.0340824 2 28.5831966
|
|
116.5787266 2 8.5734158
|
|
11.1050530 2 2.0892721
|
|
OS-ECP GEN 60 4
|
|
5 ----- g-ul potential -----
|
|
-0.1537293 1 848.8743292
|
|
-1642.9695542 2 400.4640004
|
|
-336.7954567 2 58.0359466
|
|
-94.9839027 2 12.0454682
|
|
-10.3516218 2 3.4442512
|
|
6 ----- s-g potential -----
|
|
3.1537293 0 216.2672249
|
|
25.9948233 1 343.8582098
|
|
859.4865756 2 136.0523606
|
|
380.1376504 2 35.0389457
|
|
242.7010666 2 4.4724452
|
|
-125.1753107 2 3.7675119
|
|
5 ----- p-g potential -----
|
|
2.1537293 0 326.0600134
|
|
62.8684275 1 95.6330206
|
|
293.1322987 2 32.5261043
|
|
264.4648388 2 3.7699730
|
|
-172.6420314 2 3.3895859
|
|
5 ----- d-g potential -----
|
|
3.1537293 0 131.0319929
|
|
45.3399200 1 89.2464903
|
|
335.8575032 2 46.3976980
|
|
166.3037457 2 14.1866053
|
|
49.0237825 2 3.7668843
|
|
5 ----- f-g potential -----
|
|
3.9557982 0 134.7368148
|
|
51.9521957 1 73.8771318
|
|
314.2555866 2 38.1030425
|
|
147.1839894 2 10.5337695
|
|
13.9622947 2 2.3338246
|
|
IR-ECP GEN 60 4
|
|
5 ----- g-ul potential -----
|
|
-0.1578014 1 823.5880147
|
|
-1517.5270446 2 364.6613336
|
|
-316.5306529 2 55.7082801
|
|
-91.8880941 2 12.0464544
|
|
-9.2241773 2 3.5120610
|
|
6 ----- s-g potential -----
|
|
3.1578014 0 188.0490770
|
|
26.8322577 1 340.4194712
|
|
800.4250007 2 128.2373673
|
|
369.4050683 2 33.8644961
|
|
242.4171899 2 4.7560005
|
|
-118.2173282 2 3.9649974
|
|
5 ----- p-g potential -----
|
|
2.1578014 0 289.7291139
|
|
61.9678610 1 87.4633789
|
|
269.0581986 2 30.4363766
|
|
231.1654793 2 4.0553412
|
|
-133.6952667 2 3.5525341
|
|
5 ----- d-g potential -----
|
|
3.1578014 0 136.4017106
|
|
45.9349803 1 95.0776925
|
|
359.0344668 2 49.2258410
|
|
176.4740119 2 15.0874145
|
|
54.5155286 2 4.0405764
|
|
5 ----- f-g potential -----
|
|
3.9546197 0 127.3507908
|
|
52.9773655 1 66.2364374
|
|
274.8643383 2 34.4299229
|
|
137.2047338 2 10.1995721
|
|
14.8633305 2 2.5409702
|
|
PT-ECP GEN 60 4
|
|
5 ----- g-ul potential -----
|
|
-0.1619268 1 728.9394056
|
|
-1320.2873852 2 320.6567800
|
|
-298.3178135 2 52.8680174
|
|
-87.5837065 2 12.0280128
|
|
-8.1493274 2 3.5238913
|
|
6 ----- s-g potential -----
|
|
2.7334218 0 409.4437358
|
|
59.7024329 1 274.5419231
|
|
891.4589550 2 127.5658570
|
|
368.4467656 2 32.9036631
|
|
238.0263090 2 5.0593880
|
|
-107.0556454 2 4.1506556
|
|
4 ----- p-g potential -----
|
|
1.8878568 0 466.1728892
|
|
76.0138629 1 120.7888259
|
|
343.5511116 2 36.4118791
|
|
119.4911786 2 5.6985408
|
|
5 ----- d-g potential -----
|
|
2.9343678 0 249.5650763
|
|
59.3306571 1 126.6678585
|
|
452.4445194 2 63.1430586
|
|
210.4769479 2 17.9059470
|
|
58.6254112 2 4.2239373
|
|
5 ----- f-g potential -----
|
|
3.9534253 0 121.8158799
|
|
53.8555182 1 60.8757030
|
|
247.4305133 2 31.4767147
|
|
127.8187976 2 9.8811751
|
|
15.3772046 2 2.7319874
|
|
AU-ECP GEN 60 4
|
|
5 ----- g-ul potential -----
|
|
-60.0000000 1 622.6287956
|
|
-555.5292312 2 136.2843607
|
|
-168.0019785 2 33.1549781
|
|
-63.0399875 2 9.9894895
|
|
-4.2516681 2 3.0481312
|
|
6 ----- s-g potential -----
|
|
3.0000000 0 194.7374304
|
|
38.6020880 1 351.5327447
|
|
864.8370727 2 122.3270402
|
|
374.9935520 2 32.0914617
|
|
289.7910100 2 5.2451812
|
|
-152.4532773 2 4.4916223
|
|
4 ----- p-g potential -----
|
|
2.0000000 0 420.6158801
|
|
73.8885625 1 109.4417815
|
|
326.6729872 2 34.1714280
|
|
126.5814591 2 5.9879750
|
|
5 ----- d-g potential -----
|
|
3.0000000 0 219.2666158
|
|
55.6793149 1 122.7297786
|
|
449.1987335 2 63.1063369
|
|
215.0269091 2 18.3684520
|
|
64.0840995 2 4.4972844
|
|
5 ----- f-g potential -----
|
|
4.0000000 0 108.5506037
|
|
51.8065335 1 56.4795527
|
|
231.2183113 2 29.2069159
|
|
119.0047386 2 9.5440543
|
|
15.3424188 2 2.8965118
|
|
HG-ECP GEN 68 4
|
|
6 ----- g-ul potential -----
|
|
-0.1703372 0 318.3460385
|
|
-24.5189676 1 95.6187191
|
|
-28.2305328 1 17.5652631
|
|
-50.2160217 2 8.6336796
|
|
-13.8325534 2 3.0025515
|
|
-1.3977261 2 1.1004827
|
|
5 ----- s-g potential -----
|
|
2.7440421 0 180.0082018
|
|
68.8671343 1 60.9782063
|
|
246.8006073 2 22.9444668
|
|
97.7864206 2 6.8681457
|
|
26.5465894 2 1.3345231
|
|
6 ----- p-g potential -----
|
|
1.9446525 0 260.5481365
|
|
64.9315822 1 89.5728959
|
|
272.3521790 2 37.1461441
|
|
138.5794426 2 12.4960359
|
|
41.2158199 2 3.7833475
|
|
15.1712756 2 0.9041993
|
|
6 ----- d-g potential -----
|
|
3.1153493 0 72.0586232
|
|
44.5580217 1 53.8768738
|
|
230.2588307 2 19.6556989
|
|
98.5271156 2 3.4386734
|
|
-43.3718937 2 2.7552072
|
|
-0.3260880 2 0.4923262
|
|
6 ----- f-g potential -----
|
|
4.0027249 0 86.9008481
|
|
53.9600220 1 31.3844809
|
|
25.2756026 2 33.5683319
|
|
145.9184228 2 10.6046957
|
|
11.7637636 2 2.2121230
|
|
-0.6759736 2 0.7670500
|
|
TL-ECP GEN 68 4
|
|
6 ----- g-ul potential -----
|
|
-0.1746222 0 373.7910783
|
|
-24.5858057 1 99.0222044
|
|
-28.5214719 1 17.6844640
|
|
-47.9977348 2 8.6281221
|
|
-13.1733337 2 3.0353877
|
|
-1.1972529 2 1.1191950
|
|
5 ----- s-g potential -----
|
|
2.7960747 0 169.8812365
|
|
74.9062731 1 58.2434958
|
|
264.3323823 2 21.7281484
|
|
102.3427683 2 6.6359251
|
|
30.3054582 2 1.4615973
|
|
6 ----- p-g potential -----
|
|
1.9719244 0 248.9438809
|
|
70.0368448 1 84.6601414
|
|
286.7645766 2 33.9674109
|
|
141.4003647 2 11.5239104
|
|
45.0490130 2 3.5354358
|
|
16.4655317 2 0.9512915
|
|
6 ----- d-g potential -----
|
|
3.0725115 0 86.2036829
|
|
43.1809603 1 76.0280558
|
|
302.7696484 2 26.2846764
|
|
116.3041971 2 3.3191097
|
|
-59.3066449 2 2.7009368
|
|
-0.2462594 2 0.5492105
|
|
6 ----- f-g potential -----
|
|
3.9888161 0 115.9461675
|
|
54.4481186 1 43.7443988
|
|
89.8756016 2 46.4937231
|
|
187.3744788 2 13.2848999
|
|
15.3552927 2 2.5347097
|
|
-0.6439303 2 0.7670500
|
|
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
|