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https://github.com/cp2k/cp2k.git
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957 lines
65 KiB
Text
957 lines
65 KiB
Text
#----------------------------------------------------------------------
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# Basis Set Exchange
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# Version v0.9.1
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# https://www.basissetexchange.org
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#----------------------------------------------------------------------
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# Basis set: admm-1
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# Description: Auxiliary basis with diffuse functions for use with
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# pcseg-1 and the Auxiliary-Density Matrix Method
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# (ADMM)
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# Role: admmfit
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# Version: 1 (Data from Frank Jensen)
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#----------------------------------------------------------------------
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# Hydrogen admm-1 (2s) -> [2s]
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H admm-1
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1
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1 0 0 2 2
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0.106598E+01 0.100000E+01 0.000000E+00
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0.159815E+00 0.000000E+00 0.100000E+01
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# Lithium admm-1 (3s,2p) -> [2s,2p]
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Li admm-1
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2
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1 0 0 3 2
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0.831302E+01 0.238951E+00 0.000000E+00
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0.118178E+01 0.500000E+00 0.000000E+00
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0.463600E-01 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.348419E+00 0.100000E+01 0.000000E+00
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0.624984E-01 0.000000E+00 0.100000E+01
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# Beryllium admm-1 (3s,2p) -> [2s,2p]
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Be admm-1
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2
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1 0 0 3 2
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0.158258E+02 0.227655E+00 0.000000E+00
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0.232474E+01 0.500000E+00 0.000000E+00
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0.995543E-01 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.577631E+00 0.100000E+01 0.000000E+00
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0.102459E+00 0.000000E+00 0.100000E+01
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# Boron admm-1 (3s,2p) -> [2s,2p]
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B admm-1
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2
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1 0 0 3 2
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0.256998E+02 0.222400E+00 0.000000E+00
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0.384193E+01 0.500000E+00 0.000000E+00
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0.179487E+00 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.756023E+00 0.100000E+01 0.000000E+00
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0.122458E+00 0.000000E+00 0.100000E+01
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# Carbon admm-1 (3s,2p) -> [2s,2p]
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C admm-1
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2
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1 0 0 3 2
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0.378564E+02 0.219585E+00 0.000000E+00
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0.571824E+01 0.500000E+00 0.000000E+00
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0.277586E+00 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.122929E+01 0.100000E+01 0.000000E+00
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0.199152E+00 0.000000E+00 0.100000E+01
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# Nitrogen admm-1 (3s,2p) -> [2s,2p]
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N admm-1
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2
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1 0 0 3 2
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0.523141E+02 0.217698E+00 0.000000E+00
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0.795633E+01 0.500000E+00 0.000000E+00
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0.394451E+00 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.180726E+01 0.100000E+01 0.000000E+00
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0.292418E+00 0.000000E+00 0.100000E+01
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# Oxygen admm-1 (3s,2p) -> [2s,2p]
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O admm-1
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2
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1 0 0 3 2
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0.692191E+02 0.215671E+00 0.000000E+00
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0.105774E+02 0.500000E+00 0.000000E+00
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0.539116E+00 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.242799E+01 0.100000E+01 0.000000E+00
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0.375160E+00 0.000000E+00 0.100000E+01
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# Fluorine admm-1 (3s,2p) -> [2s,2p]
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F admm-1
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2
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1 0 0 3 2
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0.884357E+02 0.214191E+00 0.000000E+00
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0.135627E+02 0.500000E+00 0.000000E+00
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0.702570E+00 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.318545E+01 0.100000E+01 0.000000E+00
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0.482661E+00 0.000000E+00 0.100000E+01
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# Neon admm-1 (3s,2p) -> [2s,2p]
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Ne admm-1
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2
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1 0 0 3 2
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0.109968E+03 0.213005E+00 0.000000E+00
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0.169104E+02 0.500000E+00 0.000000E+00
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0.884551E+00 0.000000E+00 0.100000E+01
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1 1 1 2 2
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0.405167E+01 0.100000E+01 0.000000E+00
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0.609451E+00 0.000000E+00 0.100000E+01
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# Sodium admm-1 (5s,4p) -> [3s,2p]
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Na admm-1
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2
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1 0 0 5 3
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0.368031E+03 0.928234E-01 0.000000E+00 0.000000E+00
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0.616437E+02 0.400964E+00 0.000000E+00 0.000000E+00
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0.151250E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.118317E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.383989E-01 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.122487E+02 0.188655E+00 0.000000E+00
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0.280890E+01 0.500000E+00 0.000000E+00
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0.621874E+00 0.450421E+00 0.000000E+00
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0.950000E-01 0.000000E+00 0.100000E+01
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# Magnesium admm-1 (5s,4p) -> [3s,2p]
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Mg admm-1
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2
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1 0 0 5 3
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0.442968E+03 0.913086E-01 0.000000E+00 0.000000E+00
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0.741922E+02 0.398115E+00 0.000000E+00 0.000000E+00
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0.182265E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.151506E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.661485E-01 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.166053E+02 0.173376E+00 0.000000E+00
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0.384759E+01 0.500000E+00 0.000000E+00
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0.900835E+00 0.453651E+00 0.000000E+00
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0.160000E+00 0.000000E+00 0.100000E+01
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# Aluminium admm-1 (5s,4p) -> [3s,2p]
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Al admm-1
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2
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1 0 0 5 3
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0.525362E+03 0.895976E-01 0.000000E+00 0.000000E+00
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0.879743E+02 0.393922E+00 0.000000E+00 0.000000E+00
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0.215904E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.189479E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.108254E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.221635E+02 0.159034E+00 0.000000E+00
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0.518440E+01 0.500000E+00 0.000000E+00
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0.127373E+01 0.473472E+00 0.000000E+00
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0.103040E+00 0.000000E+00 0.100000E+01
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# Silicon admm-1 (5s,4p) -> [3s,2p]
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Si admm-1
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2
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1 0 0 5 3
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0.614635E+03 0.881689E-01 0.000000E+00 0.000000E+00
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0.102920E+03 0.390183E+00 0.000000E+00 0.000000E+00
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0.252476E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.231549E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.154677E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.279147E+02 0.151230E+00 0.000000E+00
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0.656823E+01 0.500000E+00 0.000000E+00
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0.166554E+01 0.480342E+00 0.000000E+00
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0.162445E+00 0.000000E+00 0.100000E+01
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# Phosphorus admm-1 (5s,4p) -> [3s,2p]
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P admm-1
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2
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1 0 0 5 3
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0.712231E+03 0.866913E-01 0.000000E+00 0.000000E+00
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0.119200E+03 0.386520E+00 0.000000E+00 0.000000E+00
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0.292085E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.277764E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.205671E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.344123E+02 0.144764E+00 0.000000E+00
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0.813303E+01 0.500000E+00 0.000000E+00
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0.211371E+01 0.488009E+00 0.000000E+00
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0.229845E+00 0.000000E+00 0.100000E+01
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# Sulfur admm-1 (5s,4p) -> [3s,2p]
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S admm-1
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2
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1 0 0 5 3
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0.811822E+03 0.862345E-01 0.000000E+00 0.000000E+00
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0.135933E+03 0.385017E+00 0.000000E+00 0.000000E+00
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0.333375E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.327995E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.267265E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.411563E+02 0.140799E+00 0.000000E+00
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0.977943E+01 0.500000E+00 0.000000E+00
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0.259360E+01 0.490449E+00 0.000000E+00
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0.293761E+00 0.000000E+00 0.100000E+01
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# Chlorine admm-1 (5s,4p) -> [3s,2p]
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Cl admm-1
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2
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1 0 0 5 3
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0.922642E+03 0.850977E-01 0.000000E+00 0.000000E+00
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0.154498E+03 0.381765E+00 0.000000E+00 0.000000E+00
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0.378488E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.382349E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.336505E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.487807E+02 0.136844E+00 0.000000E+00
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0.116296E+02 0.500000E+00 0.000000E+00
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0.313674E+01 0.494675E+00 0.000000E+00
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0.366162E+00 0.000000E+00 0.100000E+01
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# Argon admm-1 (5s,4p) -> [3s,2p]
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Ar admm-1
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2
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1 0 0 5 3
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0.103847E+04 0.844248E-01 0.000000E+00 0.000000E+00
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0.173918E+03 0.379933E+00 0.000000E+00 0.000000E+00
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0.425955E+02 0.500000E+00 0.000000E+00 0.000000E+00
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0.440815E+01 0.000000E+00 0.100000E+01 0.000000E+00
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0.412596E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 4 2
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0.571416E+02 0.133427E+00 0.000000E+00
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0.136632E+02 0.500000E+00 0.000000E+00
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0.374202E+01 0.499555E+00 0.000000E+00
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0.448236E+00 0.000000E+00 0.100000E+01
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#----------------------------------------------------------------------
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# Basis Set Exchange
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# Version v0.9.1
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# https://www.basissetexchange.org
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#----------------------------------------------------------------------
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# Basis set: admm-2
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# Description: Auxiliary basis with diffuse functions for use with
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# pcseg-2 and the Auxiliary-Density Matrix Method
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# (ADMM)
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# Role: admmfit
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# Version: 1 (Data from Frank Jensen)
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#----------------------------------------------------------------------
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# Hydrogen admm-2 (3s,1p) -> [3s,1p]
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H admm-2
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2
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1 0 0 3 3
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0.277861E+01 0.100000E+01 0.000000E+00 0.000000E+00
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0.457639E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.117567E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 1 1
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0.100000E+01 1.0000000
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# Lithium admm-2 (5s,3p) -> [4s,2p]
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Li admm-2
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2
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1 0 0 5 4
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0.230218E+02 0.130222E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.379430E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.848575E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
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0.774980E-01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.274827E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 3 2
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0.114709E+01 0.158530E+00 0.000000E+00
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0.213473E+00 0.500000E+00 0.000000E+00
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0.477473E-01 0.000000E+00 0.100000E+01
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# Beryllium admm-2 (5s,3p) -> [4s,2p]
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Be admm-2
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2
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1 0 0 5 4
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0.452537E+02 0.122976E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.752854E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.173807E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
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0.168942E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.534976E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 3 2
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0.179454E+01 0.165310E+00 0.000000E+00
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0.341727E+00 0.500000E+00 0.000000E+00
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0.758163E-01 0.000000E+00 0.100000E+01
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# Boron admm-2 (5s,3p,1d) -> [4s,2p,1d]
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B admm-2
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3
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1 0 0 5 4
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0.738911E+02 0.119988E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.123510E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.290605E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
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0.310130E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.956261E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 3 2
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0.174242E+01 0.172380E+00 0.000000E+00
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0.358363E+00 0.500000E+00 0.000000E+00
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0.946276E-01 0.000000E+00 0.100000E+01
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1 2 2 1 1
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0.700000E+00 1.0000000
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# Carbon admm-2 (5s,3p,1d) -> [4s,2p,1d]
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C admm-2
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3
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1 0 0 5 4
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0.109016E+03 0.118228E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.182646E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.434792E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
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0.481253E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.143588E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 3 2
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0.282339E+01 0.179752E+00 0.000000E+00
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0.590232E+00 0.500000E+00 0.000000E+00
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0.152426E+00 0.000000E+00 0.100000E+01
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1 2 2 1 1
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0.800000E+00 1.0000000
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# Nitrogen admm-2 (5s,3p,1d) -> [4s,2p,1d]
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N admm-2
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3
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1 0 0 5 4
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0.150607E+03 0.117062E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.252635E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.606294E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
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0.682374E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.197672E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 3 2
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0.410611E+01 0.185496E+00 0.000000E+00
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0.868397E+00 0.500000E+00 0.000000E+00
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0.220959E+00 0.000000E+00 0.100000E+01
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1 2 2 1 1
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0.900000E+00 1.0000000
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# Oxygen admm-2 (5s,3p,1d) -> [4s,2p,1d]
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O admm-2
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3
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1 0 0 5 4
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0.199012E+03 0.116408E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.334322E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.810101E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
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0.991566E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.291029E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 3 2
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0.521298E+01 0.197983E+00 0.000000E+00
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0.107563E+01 0.500000E+00 0.000000E+00
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0.256965E+00 0.000000E+00 0.100000E+01
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1 2 2 1 1
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0.100000E+01 1.0000000
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# Fluorine admm-2 (5s,3p,1d) -> [4s,2p,1d]
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F admm-2
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3
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1 0 0 5 4
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0.254441E+03 0.115753E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.427730E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.104336E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
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0.135377E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
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0.396828E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
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1 1 1 3 2
|
|
0.686203E+01 0.200121E+00 0.000000E+00
|
|
0.141477E+01 0.500000E+00 0.000000E+00
|
|
0.327625E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.110000E+01 1.0000000
|
|
|
|
# Neon admm-2 (5s,3p,1d) -> [4s,2p,1d]
|
|
Ne admm-2
|
|
3
|
|
1 0 0 5 4
|
|
0.315842E+03 0.115342E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.531160E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.130322E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.176365E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.512258E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 3 2
|
|
0.872467E+01 0.201873E+00 0.000000E+00
|
|
0.180057E+01 0.500000E+00 0.000000E+00
|
|
0.410163E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.120000E+01 1.0000000
|
|
|
|
# Sodium admm-2 (7s,5p) -> [5s,3p]
|
|
Na admm-2
|
|
2
|
|
1 0 0 7 5
|
|
0.392414E+03 0.827020E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.660124E+02 0.366808E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.160128E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.183143E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.598172E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.647813E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.231472E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.251628E+02 0.789727E-01 0.000000E+00 0.000000E+00
|
|
0.568045E+01 0.329972E+00 0.000000E+00 0.000000E+00
|
|
0.159335E+01 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.440949E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.750000E-01 0.000000E+00 0.000000E+00 0.100000E+01
|
|
|
|
# Magnesium admm-2 (7s,5p) -> [5s,3p]
|
|
Mg admm-2
|
|
2
|
|
1 0 0 7 5
|
|
0.476160E+03 0.800847E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.802714E+02 0.358072E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.194990E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.226881E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.799513E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.118726E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.413448E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.350549E+02 0.695843E-01 0.000000E+00 0.000000E+00
|
|
0.795049E+01 0.307538E+00 0.000000E+00 0.000000E+00
|
|
0.234158E+01 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.700980E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.135000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
|
|
# Aluminium admm-2 (7s,6p,1d) -> [5s,4p,1d]
|
|
Al admm-2
|
|
3
|
|
1 0 0 7 5
|
|
0.567817E+03 0.779615E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.959384E+02 0.350507E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.233449E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.273247E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.101491E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.193698E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.673672E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 6 4
|
|
0.484776E+02 0.607924E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.110943E+02 0.280569E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.342896E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.108757E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.180276E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.501679E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.400000E+00 1.0000000
|
|
|
|
# Silicon admm-2 (7s,6p,1d) -> [5s,4p,1d]
|
|
Si admm-2
|
|
3
|
|
1 0 0 7 5
|
|
0.667175E+03 0.763293E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.112868E+03 0.345038E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.275149E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.324629E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.125890E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.279923E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.962873E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 6 4
|
|
0.599261E+02 0.583135E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.138028E+02 0.272630E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.434446E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.141921E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.267360E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.765250E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.450000E+00 1.0000000
|
|
|
|
# Phosphorus admm-2 (7s,6p,1d) -> [5s,4p,1d]
|
|
P admm-2
|
|
3
|
|
1 0 0 7 5
|
|
0.774810E+03 0.749354E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.131199E+03 0.340444E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.320326E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.381038E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.153496E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.375699E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.127650E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 6 4
|
|
0.715081E+02 0.571313E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.165488E+02 0.269185E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.526812E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.176239E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.366087E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.106292E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.500000E+00 1.0000000
|
|
|
|
# Sulfur admm-2 (7s,6p,1d) -> [5s,4p,1d]
|
|
S admm-2
|
|
3
|
|
1 0 0 7 5
|
|
0.891925E+03 0.735959E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.151056E+03 0.336423E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.369172E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.442713E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.184531E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.506259E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.167758E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 6 4
|
|
0.798619E+02 0.591931E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.184762E+02 0.278776E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.587107E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.200587E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.453327E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.126288E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.550000E+00 1.0000000
|
|
|
|
# Chlorine admm-2 (7s,6p,1d) -> [5s,4p,1d]
|
|
Cl admm-2
|
|
3
|
|
1 0 0 7 5
|
|
0.101652E+04 0.725534E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.172136E+03 0.333512E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.421034E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.507701E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.216532E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.644028E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.209492E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 6 4
|
|
0.874019E+02 0.618785E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.201993E+02 0.290539E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.637185E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.219199E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.553233E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.153275E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.600000E+00 1.0000000
|
|
|
|
# Argon admm-2 (7s,6p,1d) -> [5s,4p,1d]
|
|
Ar admm-2
|
|
3
|
|
1 0 0 7 5
|
|
0.114607E+04 0.720062E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.193892E+03 0.332734E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.474603E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.572651E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.242729E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.780359E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.249582E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 6 4
|
|
0.911636E+02 0.675294E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.210187E+02 0.312369E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.649224E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.215626E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.632830E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.178470E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.650000E+00 1.0000000
|
|
|
|
|
|
#----------------------------------------------------------------------
|
|
# Basis Set Exchange
|
|
# Version v0.9.1
|
|
# https://www.basissetexchange.org
|
|
#----------------------------------------------------------------------
|
|
# Basis set: admm-3
|
|
# Description: Auxiliary basis with diffuse functions for use with
|
|
# pcseg-3 and the Auxiliary-Density Matrix Method
|
|
# (ADMM)
|
|
# Role: admmfit
|
|
# Version: 1 (Data from Frank Jensen)
|
|
#----------------------------------------------------------------------
|
|
|
|
|
|
# Hydrogen admm-3 (5s,2p,1d) -> [4s,2p,1d]
|
|
H admm-3
|
|
3
|
|
1 0 0 5 4
|
|
0.141219E+02 0.912047E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.252641E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.664459E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.218318E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.771323E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 2 2
|
|
0.160000E+01 0.100000E+01 0.000000E+00
|
|
0.450000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.125000E+01 1.0000000
|
|
|
|
# Lithium admm-3 (8s,4p,1d) -> [5s,2p,1d]
|
|
Li admm-3
|
|
3
|
|
1 0 0 8 5
|
|
0.130825E+03 0.163357E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.233735E+02 0.881588E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.619723E+01 0.276027E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.192285E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.624291E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.180004E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.655738E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.250789E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 4 2
|
|
2.372350000 0.043696000 0.000000000
|
|
0.468805000 0.178490000 0.000000000
|
|
0.127393000 0.500000000 0.000000000
|
|
0.034809500 0.000000000 1.000000000
|
|
1 2 2 1 1
|
|
0.260000E+00 1.0000000
|
|
|
|
# Beryllium admm-3 (8s,4p,1d) -> [5s,2p,1d]
|
|
Be admm-3
|
|
3
|
|
1 0 0 8 5
|
|
0.270898E+03 0.139324E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.484381E+02 0.764222E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.128814E+02 0.252882E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.403214E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.133107E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.335058E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.124675E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.452045E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 4 2
|
|
3.723790000 0.043839000 0.000000000
|
|
0.752088000 0.186230000 0.000000000
|
|
0.204375000 0.500000000 0.000000000
|
|
0.054872900 0.000000000 1.000000000
|
|
1 2 2 1 1
|
|
0.390000E+00 1.0000000
|
|
|
|
# Boron admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
|
|
B admm-3
|
|
4
|
|
1 0 0 8 5
|
|
0.459763E+03 0.128695E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.822487E+02 0.711197E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.219077E+02 0.242009E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.689041E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.230310E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.622844E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.221325E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.769739E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.683620E+01 0.439832E-01 0.000000E+00 0.000000E+00
|
|
0.162640E+01 0.194313E+00 0.000000E+00 0.000000E+00
|
|
0.502180E+00 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.168656E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.567436E-01 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.105000E+01 0.100000E+01 0.000000E+00
|
|
0.350000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.870000E+00 1.0000000
|
|
|
|
# Carbon admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
|
|
C admm-3
|
|
4
|
|
1 0 0 8 5
|
|
0.692847E+03 0.123077E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.123961E+03 0.682995E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.330248E+02 0.236351E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.104096E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.349385E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.928678E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.325264E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.110198E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.108209E+02 0.441268E-01 0.000000E+00 0.000000E+00
|
|
0.258901E+01 0.202744E+00 0.000000E+00 0.000000E+00
|
|
0.799919E+00 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.268661E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.892038E-01 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.140000E+01 0.100000E+01 0.000000E+00
|
|
0.450000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.950000E+00 1.0000000
|
|
|
|
# Nitrogen admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
|
|
N admm-3
|
|
4
|
|
1 0 0 8 5
|
|
0.970645E+03 0.119870E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.173669E+03 0.666935E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.462671E+02 0.233346E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.146186E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.492694E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.131127E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.449964E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.148667E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.155530E+02 0.445427E-01 0.000000E+00 0.000000E+00
|
|
0.374218E+01 0.208976E+00 0.000000E+00 0.000000E+00
|
|
0.115888E+01 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.388307E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.127248E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.180000E+01 0.100000E+01 0.000000E+00
|
|
0.550000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.102000E+01 1.0000000
|
|
|
|
# Oxygen admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
|
|
O admm-3
|
|
4
|
|
1 0 0 8 5
|
|
0.130500E+04 0.117650E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.233530E+03 0.655958E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.622481E+02 0.231325E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.197705E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.673504E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.195499E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.652236E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.212971E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.193004E+02 0.490006E-01 0.000000E+00 0.000000E+00
|
|
0.470251E+01 0.222202E+00 0.000000E+00 0.000000E+00
|
|
0.145133E+01 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.473404E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.148164E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.220000E+01 0.100000E+01 0.000000E+00
|
|
0.650000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.110000E+01 1.0000000
|
|
|
|
# Fluorine admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
|
|
F admm-3
|
|
4
|
|
1 0 0 8 5
|
|
0.168954E+04 0.116011E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.302378E+03 0.647804E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.806222E+02 0.229955E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.257047E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.883049E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.271445E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.880705E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.284597E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.253045E+02 0.495056E-01 0.000000E+00 0.000000E+00
|
|
0.622258E+01 0.224790E+00 0.000000E+00 0.000000E+00
|
|
0.192698E+01 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.619657E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.190125E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.280000E+01 0.100000E+01 0.000000E+00
|
|
0.800000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.120000E+01 1.0000000
|
|
|
|
# Neon admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
|
|
Ne admm-3
|
|
4
|
|
1 0 0 8 5
|
|
0.211439E+04 0.114979E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.378396E+03 0.642775E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.100867E+03 0.229315E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.322425E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.111236E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.346824E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.111330E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.357538E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 5 3
|
|
0.318401E+02 0.500629E-01 0.000000E+00 0.000000E+00
|
|
0.786864E+01 0.227745E+00 0.000000E+00 0.000000E+00
|
|
0.243976E+01 0.500000E+00 0.000000E+00 0.000000E+00
|
|
0.778132E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.235622E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.300000E+01 0.100000E+01 0.000000E+00
|
|
0.850000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.130000E+01 1.0000000
|
|
|
|
# Sodium admm-3 (8s,7p,1d) -> [6s,6p,1d]
|
|
Na admm-3
|
|
3
|
|
1 0 0 8 6
|
|
0.983994E+03 0.348376E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.171969E+03 0.183875E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.445218E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.133434E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.224342E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.688596E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.556534E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.239494E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.451282E+02 0.101316E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.108992E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.350745E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.118399E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.383040E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.121000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.390000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.240000E+00 1.0000000
|
|
|
|
# Magnesium admm-3 (8s,7p,1d) -> [6s,6p,1d]
|
|
Mg admm-3
|
|
3
|
|
1 0 0 8 6
|
|
0.119749E+04 0.342363E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.209261E+03 0.181783E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.541579E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.162889E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.289318E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.943664E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.100047E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.370338E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.624725E+02 0.967791E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.151559E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.494168E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.171356E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.580034E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.177000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.570000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 1 1
|
|
0.300000E+00 1.0000000
|
|
|
|
# Aluminium admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
|
|
Al admm-3
|
|
4
|
|
1 0 0 8 6
|
|
0.143533E+04 0.336589E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.250846E+03 0.179641E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.648575E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.195512E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.361922E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.123750E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.165060E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.609432E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.850516E+02 0.928079E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.206707E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.683095E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.243039E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.861648E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.168130E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.486057E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.147000E+01 0.100000E+01 0.000000E+00
|
|
0.330000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.480000E+00 1.0000000
|
|
|
|
# Silicon admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
|
|
Si admm-3
|
|
4
|
|
1 0 0 8 6
|
|
0.169035E+04 0.333204E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.295427E+03 0.178393E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.764774E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.231102E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.440424E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.155965E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.236011E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.860727E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.990737E+02 0.921814E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.241311E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.798253E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.288249E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.105954E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.245234E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.732759E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.168000E+01 0.100000E+01 0.000000E+00
|
|
0.380000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.540000E+00 1.0000000
|
|
|
|
# Phosphorus admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
|
|
P admm-3
|
|
4
|
|
1 0 0 8 6
|
|
0.195965E+04 0.332109E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.342518E+03 0.177983E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.889932E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.269603E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.523826E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.190530E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.310237E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.111239E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.100723E+03 0.946055E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.246221E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.800587E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.286436E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.104217E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.307831E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.960835E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.189000E+01 0.100000E+01 0.000000E+00
|
|
0.430000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.600000E+00 1.0000000
|
|
|
|
# Sulfur admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
|
|
S admm-3
|
|
4
|
|
1 0 0 8 6
|
|
0.225235E+04 0.331223E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.393942E+03 0.177389E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.102813E+03 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.311942E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.625741E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.231813E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.391208E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.140296E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.990557E+02 0.990256E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.243545E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.772670E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.266962E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.780688E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.284827E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.939545E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.210000E+01 0.100000E+01 0.000000E+00
|
|
0.480000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.660000E+00 1.0000000
|
|
|
|
# Chlorine admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
|
|
Cl admm-3
|
|
4
|
|
1 0 0 8 6
|
|
0.256927E+04 0.328916E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.449294E+03 0.176635E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.117296E+03 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.356664E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.730912E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.275073E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.485875E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.174520E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.117287E+03 0.972223E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.288773E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.920933E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.322065E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.961665E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.350882E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.115557E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.231000E+01 0.100000E+01 0.000000E+00
|
|
0.520000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.720000E+00 1.0000000
|
|
|
|
# Argon admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
|
|
Ar admm-3
|
|
4
|
|
1 0 0 8 6
|
|
0.290717E+04 0.326879E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.508316E+03 0.175955E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.132741E+03 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.404374E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.843042E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.321538E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.587843E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.210803E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 1 1 7 6
|
|
0.136752E+03 0.957475E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.337044E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.107942E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.381335E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.115620E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
|
|
0.422552E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
|
|
0.139365E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
|
|
1 2 2 2 2
|
|
0.252000E+01 0.100000E+01 0.000000E+00
|
|
0.570000E+00 0.000000E+00 0.100000E+01
|
|
1 3 3 1 1
|
|
0.780000E+00 1.0000000
|
|
|
|
|