mirror of
https://github.com/QuantumPackage/qp2.git
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296 lines
8.2 KiB
Plaintext
296 lines
8.2 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: MIDI!
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! Description: VDZP Valence Double Zeta + Polarization on some atoms
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! Role: orbital
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! Version: 1 (Data from the original Basis Set Exchange, plus Li)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 2
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1 4.501800 0.070452
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2 0.681444 0.407826
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S 1
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1 0.151398 1.000000
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LITHIUM
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S 3
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1 35.0461500 0.737600000E-01
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2 5.20169000 0.397471000
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3 1.05624000 0.665092000
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S 2
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1 0.715170000 -0.939700000E-01
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2 0.705300000E-01 0.570100000
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S 1
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1 0.273500000E-01 1.000000
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P 1
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1 0.5 1.000000
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CARBON
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S 3
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1 153.17226 0.070740
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2 23.073030 0.395380
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3 4.9232900 0.663311
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S 2
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1 5.725570 -0.081380
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2 0.455040 0.574853
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S 1
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1 0.147070 1.000000
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P 2
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1 4.251310 0.109931
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2 0.863270 0.462713
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P 1
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1 0.201350 1.000000
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NITROGEN
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S 3
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1 218.36449 0.067870
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2 32.598890 0.390202
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3 6.9173900 0.670083
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S 2
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1 8.326380 -0.080890
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2 0.659190 0.567202
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S 1
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1 0.210090 1.000000
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P 2
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1 6.120350 0.115919
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2 1.259380 0.469958
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P 1
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1 0.291450 1.000000
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D 1
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1 0.850000 1.000000
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OXYGEN
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S 3
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1 281.86658 0.069060
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2 42.416000 0.393159
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3 9.0956200 0.665669
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S 2
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1 11.46603 -0.080820
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2 0.887860 0.582090
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S 1
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1 0.278800 1.000000
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P 2
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1 8.047240 0.124271
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2 1.668420 0.476594
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P 1
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1 0.372510 1.000000
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D 1
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1 0.800000 1.000000
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FLUORINE
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S 3
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1 368.37112 0.067040
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2 55.061060 0.389249
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3 11.747670 0.670788
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S 2
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1 15.15184 -0.080550
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2 1.151370 0.587729
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S 1
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1 0.358110 1.000000
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P 2
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1 10.57707 0.126270
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2 2.194980 0.477948
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P 1
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1 0.479370 1.000000
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D 1
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1 1.000000 1.000000
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SILICON
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S 3
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1 910.6550 0.066082
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2 137.3360 0.386229
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3 29.76010 0.672380
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S 3
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1 36.67160 -0.104511
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2 8.317290 0.107410
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3 2.216450 0.951446
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S 2
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1 1.079130 -0.376108
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2 0.302422 1.251650
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S 1
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1 0.093339 1.0
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P 3
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1 36.67160 0.113355
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2 8.317290 0.457578
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3 2.216450 0.607427
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P 2
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1 1.079130 0.067103
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2 0.302422 0.956883
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P 1
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1 0.093339 1.0
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D 1
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1 0.4 1.0
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PHOSPHORUS
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S 3
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1 1053.2658 0.065865
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2 158.79044 0.384578
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3 34.424407 0.673963
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S 3
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1 45.45038 -0.092655
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2 3.899926 0.626513
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3 1.488507 0.441039
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S 2
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1 2.300841 -0.180549
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2 0.298959 0.680952
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S 1
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1 0.108854 1.000000
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P 3
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1 46.100019 0.105388
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2 10.165057 0.459712
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3 2.644794 0.613714
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P 2
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1 0.632686 0.235885
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2 0.240219 0.554160
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P 1
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1 0.086447 1.000000
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D 1
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1 0.250000 1.000000
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SULFUR
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S 3
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1 1201.4584 0.065765
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2 181.39212 0.383948
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3 39.404795 0.674372
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S 3
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1 52.13903 -0.094232
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2 4.528799 0.635468
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3 1.754938 0.431506
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S 2
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1 2.840437 0.190042
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2 0.381433 -0.685527
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S 1
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1 0.138786 1.000000
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P 3
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1 54.644071 0.103673
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2 12.122902 0.458190
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3 3.2065040 0.613400
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P 2
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1 0.863274 0.229436
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2 0.108679 0.353700
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P 1
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1 0.318130 1.000000
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D 1
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1 0.400000 1.000000
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CHLORINE
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S 3
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1 1362.0220 0.065544
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2 205.81110 0.382987
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3 44.772167 0.675210
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S 3
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1 59.225732 -0.095620
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2 5.213902 0.641426
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3 2.047346 0.425153
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S 2
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1 3.419712 0.196401
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2 0.470017 -0.692360
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S 1
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1 0.169958 1.000000
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P 3
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1 64.099958 0.101789
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2 14.287139 0.456107
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3 3.828135 0.614282
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P 2
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1 1.095126 0.235903
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2 0.132176 0.346600
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P 1
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1 0.396004 1.000000
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D 1
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1 0.650000 1.000000
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BROMINE
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S 3
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1 6103.2899 0.06241800
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2 923.69743 0.37204100
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3 202.52031 0.68587300
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S 3
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1 270.60150 -0.11214900
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2 58.253570 0.09314500
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3 18.469330 0.96167900
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S 3
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1 19.761420 -0.29387000
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2 6.8217520 0.28026600
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3 2.2916290 0.90203600
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S 2
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1 2.1312060 -0.65180300
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2 0.4993540 1.33601200
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S 1
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1 0.1647640 1.0
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P 3
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1 270.60150 0.14775100
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2 58.253570 0.60105600
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3 18.469330 0.41287000
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P 3
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1 19.761420 0.02500700
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2 6.8217520 0.48661000
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3 2.2916290 0.58242300
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P 2
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1 2.1312060 0.02870800
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2 0.4993540 0.98407000
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P 1
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1 0.1647640 1.0
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D 3
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1 33.965097 0.14966700
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2 8.9008310 0.51174800
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3 2.4284360 0.57591500
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D 1
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1 0.40 1.0
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IODINE
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S 3
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1 14351.186 0.061003
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2 2173.0741 0.366640
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3 477.87205 0.691131
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S 3
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1 648.1887 -0.112851
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2 140.3064 0.083228
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3 45.69880 0.969752
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S 3
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1 56.69469 -0.273697
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2 27.48875 0.046500
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3 8.209096 1.091576
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S 3
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1 8.191679 -0.450828
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2 3.244596 0.463209
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3 1.300489 0.838636
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S 2
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1 1.451380 -0.665852
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2 0.328103 1.328584
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S 1
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1 0.115076 1.00000
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P 3
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1 648.1887 0.154114
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2 140.3064 0.619462
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3 45.69880 0.383758
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P 3
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1 56.69469 -0.152322
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2 27.48875 0.543769
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3 8.209096 0.656168
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P 3
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1 8.191679 0.011870
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2 3.244596 0.526525
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3 1.300489 0.526608
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P 2
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1 1.451380 0.027541
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2 .3281030 0.985137
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P 1
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1 0.115076 1.00000
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D 3
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1 128.09026 0.115864
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2 35.982378 0.482049
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3 11.551116 0.589445
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D 3
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1 6.146152 0.268182
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2 2.220937 0.580061
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3 0.809912 0.326226
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D 1
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1 0.40 1.0
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$END |