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https://github.com/LCPQ/quantum_package
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Added qp_basis_clean.ml
This commit is contained in:
parent
c934814821
commit
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@ -1,292 +1,466 @@
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HYDROGEN
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HYDROGEN
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S 2
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S 2
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1 5.4471780 0.1562850
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1 5.4471780 0.1562850
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2 0.8245470 0.9046910
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2 0.8245470 0.9046910
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S 1
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S 1
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1 0.1831920 1.0000000
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1 0.1831920 1.0000000
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S 1
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S 1
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1 0.0360000 1.0000000
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1 0.0360000 1.0000000
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LITHIUM
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LITHIUM
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S 3
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S 3
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1 36.8382000 0.0696686
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1 36.8382000 0.0696686
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2 5.4817200 0.3813460
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2 5.4817200 0.3813460
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3 1.1132700 0.6817020
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3 1.1132700 0.6817020
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L 2
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S 2
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1 0.5402050 -0.2631270 0.1615460
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1 0.5402050 -0.2631270
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2 0.1022550 1.1433900 0.9156630
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2 0.1022550 1.1433900
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L 1
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P 2
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1 0.0285650 1.0000000 1.0000000
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1 0.5402050 0.1615460
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L 1
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2 0.1022550 0.9156630
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1 0.0074000 1.0000000 1.0000000
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S 1
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1 0.0285650 1.0000000
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P 1
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1 0.0285650 1.0000000
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S 1
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1 0.0074000 1.0000000
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P 1
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1 0.0074000 1.0000000
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BERYLLIUM
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BERYLLIUM
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S 3
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S 3
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1 71.8876000 0.0644263
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1 71.8876000 0.0644263
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2 10.7289000 0.3660960
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2 10.7289000 0.3660960
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3 2.2220500 0.6959340
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3 2.2220500 0.6959340
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L 2
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S 2
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1 1.2954800 -0.4210640 0.2051320
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1 1.2954800 -0.4210640
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2 0.2688810 1.2240700 0.8825280
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2 0.2688810 1.2240700
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L 1
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P 2
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||||||
1 0.0773500 1.0000000 1.0000000
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1 1.2954800 0.2051320
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L 1
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2 0.2688810 0.8825280
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1 0.0207000 1.0000000 1.0000000
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S 1
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1 0.0773500 1.0000000
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P 1
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1 0.0773500 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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BORON
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BORON
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S 3
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S 3
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1 116.4340000 0.0629605
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1 116.4340000 0.0629605
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2 17.4314000 0.3633040
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2 17.4314000 0.3633040
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3 3.6801600 0.6972550
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3 3.6801600 0.6972550
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L 2
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S 2
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||||||
1 2.2818700 -0.3686620 0.2311520
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1 2.2818700 -0.3686620
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||||||
2 0.4652480 1.1994400 0.8667640
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2 0.4652480 1.1994400
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L 1
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P 2
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||||||
1 0.1243280 1.0000000 1.0000000
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1 2.2818700 0.2311520
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||||||
L 1
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2 0.4652480 0.8667640
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1 0.0315000 1.0000000 1.0000000
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S 1
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1 0.1243280 1.0000000
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P 1
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1 0.1243280 1.0000000
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S 1
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1 0.0315000 1.0000000
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P 1
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1 0.0315000 1.0000000
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CARBON
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CARBON
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S 3
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S 3
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1 172.2560000 0.0617669
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1 172.2560000 0.0617669
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2 25.9109000 0.3587940
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2 25.9109000 0.3587940
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3 5.5333500 0.7007130
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3 5.5333500 0.7007130
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L 2
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S 2
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1 3.6649800 -0.3958970 0.2364600
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1 3.6649800 -0.3958970
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2 0.7705450 1.2158400 0.8606190
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2 0.7705450 1.2158400
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L 1
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P 2
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1 0.1958570 1.0000000 1.0000000
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1 3.6649800 0.2364600
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L 1
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2 0.7705450 0.8606190
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1 0.0438000 1.0000000 1.0000000
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S 1
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1 0.1958570 1.0000000
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P 1
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1 0.1958570 1.0000000
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S 1
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1 0.0438000 1.0000000
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P 1
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1 0.0438000 1.0000000
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NITROGEN
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NITROGEN
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S 3
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S 3
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1 242.7660000 0.0598657
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1 242.7660000 0.0598657
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2 36.4851000 0.3529550
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2 36.4851000 0.3529550
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3 7.8144900 0.7065130
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3 7.8144900 0.7065130
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L 2
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S 2
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1 5.4252200 -0.4133010 0.2379720
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1 5.4252200 -0.4133010
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2 1.1491500 1.2244200 0.8589530
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2 1.1491500 1.2244200
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L 1
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P 2
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1 0.2832050 1.0000000 1.0000000
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1 5.4252200 0.2379720
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L 1
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2 1.1491500 0.8589530
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1 0.0639000 1.0000000 1.0000000
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S 1
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1 0.2832050 1.0000000
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P 1
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1 0.2832050 1.0000000
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S 1
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1 0.0639000 1.0000000
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P 1
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1 0.0639000 1.0000000
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OXYGEN
|
OXYGEN
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S 3
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S 3
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1 322.0370000 0.0592394
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1 322.0370000 0.0592394
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2 48.4308000 0.3515000
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2 48.4308000 0.3515000
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3 10.4206000 0.7076580
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3 10.4206000 0.7076580
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L 2
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S 2
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1 7.4029400 -0.4044530 0.2445860
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1 7.4029400 -0.4044530
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2 1.5762000 1.2215600 0.8539550
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2 1.5762000 1.2215600
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L 1
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P 2
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1 0.3736840 1.0000000 1.0000000
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1 7.4029400 0.2445860
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L 1
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2 1.5762000 0.8539550
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1 0.0845000 1.0000000 1.0000000
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S 1
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1 0.3736840 1.0000000
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P 1
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1 0.3736840 1.0000000
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S 1
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1 0.0845000 1.0000000
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P 1
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1 0.0845000 1.0000000
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FLUORINE
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FLUORINE
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S 3
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S 3
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1 413.8010000 0.0585483
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1 413.8010000 0.0585483
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2 62.2446000 0.3493080
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2 62.2446000 0.3493080
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3 13.4340000 0.7096320
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3 13.4340000 0.7096320
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L 2
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S 2
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1 9.7775900 -0.4073270 0.2466800
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1 9.7775900 -0.4073270
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2 2.0861700 1.2231400 0.8523210
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2 2.0861700 1.2231400
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L 1
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P 2
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1 0.4823830 1.0000000 1.0000000
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1 9.7775900 0.2466800
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L 1
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2 2.0861700 0.8523210
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1 0.1076000 1.0000000 1.0000000
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S 1
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1 0.4823830 1.0000000
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P 1
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1 0.4823830 1.0000000
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S 1
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1 0.1076000 1.0000000
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P 1
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1 0.1076000 1.0000000
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NEON
|
NEON
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S 3
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S 3
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1 515.7240000 0.0581430
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1 515.7240000 0.0581430
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||||||
2 77.6538000 0.3479510
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2 77.6538000 0.3479510
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3 16.8136000 0.7107140
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3 16.8136000 0.7107140
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L 2
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S 2
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1 12.4830000 -0.4099220 0.2474600
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1 12.4830000 -0.4099220
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2 2.6645100 1.2243100 0.8517430
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2 2.6645100 1.2243100
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L 1
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P 2
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1 0.6062500 1.0000000 1.0000000
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1 12.4830000 0.2474600
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L 1
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2 2.6645100 0.8517430
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1 0.1300000 1.0000000 1.0000000
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S 1
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1 0.6062500 1.0000000
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P 1
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1 0.6062500 1.0000000
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S 1
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1 0.1300000 1.0000000
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P 1
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1 0.1300000 1.0000000
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SODIUM
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SODIUM
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S 3
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S 3
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1 547.6130000 0.0674911
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1 547.6130000 0.0674911
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2 82.0678000 0.3935050
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2 82.0678000 0.3935050
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3 17.6917000 0.6656050
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3 17.6917000 0.6656050
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L 3
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S 3
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1 17.5407000 -0.1119370 0.1282330
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1 17.5407000 -0.1119370
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2 3.7939800 0.2546540 0.4715330
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2 3.7939800 0.2546540
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3 0.9064410 0.8444170 0.6042730
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3 0.9064410 0.8444170
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L 2
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P 3
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1 0.5018240 -0.2196600 0.0090665
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1 17.5407000 0.1282330
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2 0.0609458 1.0891200 0.9972020
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2 3.7939800 0.4715330
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L 1
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3 0.9064410 0.6042730
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1 0.0244349 1.0000000 1.0000000
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S 2
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L 1
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1 0.5018240 -0.2196600
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1 0.0076000 1.0000000 1.0000000
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2 0.0609458 1.0891200
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P 2
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1 0.5018240 0.0090665
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2 0.0609458 0.9972020
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S 1
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1 0.0244349 1.0000000
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P 1
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1 0.0244349 1.0000000
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S 1
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1 0.0076000 1.0000000
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P 1
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1 0.0076000 1.0000000
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MAGNESIUM
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MAGNESIUM
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S 3
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S 3
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1 652.8410000 0.0675982
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1 652.8410000 0.0675982
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2 98.3805000 0.3917780
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2 98.3805000 0.3917780
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3 21.2996000 0.6666610
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3 21.2996000 0.6666610
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L 3
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S 3
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1 23.3727000 -0.1102460 0.1210140
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1 23.3727000 -0.1102460
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2 5.1995300 0.1841190 0.4628100
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2 5.1995300 0.1841190
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3 1.3150800 0.8963990 0.6069070
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3 1.3150800 0.8963990
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L 2
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P 3
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1 0.6113490 -0.3611010 0.0242633
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1 23.3727000 0.1210140
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2 0.1418410 1.2150500 0.9866730
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2 5.1995300 0.4628100
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L 1
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3 1.3150800 0.6069070
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1 0.0464011 1.0000000 1.0000000
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S 2
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L 1
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1 0.6113490 -0.3611010
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1 0.0146000 1.0000000 1.0000000
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2 0.1418410 1.2150500
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P 2
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1 0.6113490 0.0242633
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2 0.1418410 0.9866730
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S 1
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1 0.0464011 1.0000000
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P 1
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1 0.0464011 1.0000000
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S 1
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1 0.0146000 1.0000000
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P 1
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1 0.0146000 1.0000000
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ALUMINUM
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ALUMINUM
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S 3
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S 3
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1 775.7370000 0.0668347
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1 775.7370000 0.0668347
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2 116.9520000 0.3890610
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2 116.9520000 0.3890610
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3 25.3326000 0.6694680
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3 25.3326000 0.6694680
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L 3
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S 3
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1 29.4796000 -0.1079020 0.1175740
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1 29.4796000 -0.1079020
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2 6.6331400 0.1462450 0.4611740
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2 6.6331400 0.1462450
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3 1.7267500 0.9237300 0.6055350
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3 1.7267500 0.9237300
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L 2
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P 3
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1 0.9461600 -0.3203270 0.0519383
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1 29.4796000 0.1175740
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2 0.2025060 1.1841200 0.9726600
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2 6.6331400 0.4611740
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L 1
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3 1.7267500 0.6055350
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1 0.0639088 1.0000000 1.0000000
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S 2
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L 1
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1 0.9461600 -0.3203270
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1 0.0318000 1.0000000 1.0000000
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2 0.2025060 1.1841200
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P 2
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1 0.9461600 0.0519383
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2 0.2025060 0.9726600
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|
S 1
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|
1 0.0639088 1.0000000
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|
P 1
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|
1 0.0639088 1.0000000
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||||||
|
S 1
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|
1 0.0318000 1.0000000
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|
P 1
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1 0.0318000 1.0000000
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SILICON
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SILICON
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S 3
|
S 3
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||||||
1 910.6550000 0.0660823
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1 910.6550000 0.0660823
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2 137.3360000 0.3862290
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2 137.3360000 0.3862290
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3 29.7601000 0.6723800
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3 29.7601000 0.6723800
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L 3
|
S 3
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||||||
1 36.6716000 -0.1045110 0.1133550
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1 36.6716000 -0.1045110
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||||||
2 8.3172900 0.1074100 0.4575780
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2 8.3172900 0.1074100
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3 2.2164500 0.9514460 0.6074270
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3 2.2164500 0.9514460
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L 2
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P 3
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1 1.0791300 -0.3761080 0.0671030
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1 36.6716000 0.1133550
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||||||
2 0.3024220 1.2516500 0.9568830
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2 8.3172900 0.4575780
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L 1
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3 2.2164500 0.6074270
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1 0.0933392 1.0000000 1.0000000
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S 2
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L 1
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1 1.0791300 -0.3761080
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1 0.0331000 1.0000000 1.0000000
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2 0.3024220 1.2516500
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P 2
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1 1.0791300 0.0671030
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2 0.3024220 0.9568830
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S 1
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1 0.0933392 1.0000000
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P 1
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|
1 0.0933392 1.0000000
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S 1
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1 0.0331000 1.0000000
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P 1
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1 0.0331000 1.0000000
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PHOSPHOROUS
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PHOSPHOROUS
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S 3
|
S 3
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||||||
1 1054.9000000 0.0655410
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1 1054.9000000 0.0655410
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2 159.1950000 0.3840360
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2 159.1950000 0.3840360
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3 34.5304000 0.6745410
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3 34.5304000 0.6745410
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L 3
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S 3
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1 44.2866000 -0.1021300 0.1108510
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1 44.2866000 -0.1021300
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2 10.1019000 0.0815920 0.4564950
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2 10.1019000 0.0815920
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3 2.7399700 0.9697880 0.6069360
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3 2.7399700 0.9697880
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L 2
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P 3
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||||||
1 1.2186500 -0.3714950 0.0915820
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1 44.2866000 0.1108510
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||||||
2 0.3955460 1.2709900 0.9349240
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2 10.1019000 0.4564950
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L 1
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3 2.7399700 0.6069360
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1 0.1228110 1.0000000 1.0000000
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S 2
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L 1
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1 1.2186500 -0.3714950
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1 0.0348000 1.0000000 1.0000000
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2 0.3955460 1.2709900
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P 2
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1 1.2186500 0.0915820
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2 0.3955460 0.9349240
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S 1
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1 0.1228110 1.0000000
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P 1
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1 0.1228110 1.0000000
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|
S 1
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|
1 0.0348000 1.0000000
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P 1
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1 0.0348000 1.0000000
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SULFUR
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SULFUR
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||||||
S 3
|
S 3
|
||||||
1 1210.6200000 0.0650070
|
1 1210.6200000 0.0650070
|
||||||
2 182.7470000 0.3820400
|
2 182.7470000 0.3820400
|
||||||
3 39.6673000 0.6765450
|
3 39.6673000 0.6765450
|
||||||
L 3
|
S 3
|
||||||
1 52.2236000 -0.1003100 0.1096460
|
1 52.2236000 -0.1003100
|
||||||
2 11.9629000 0.0650880 0.4576490
|
2 11.9629000 0.0650880
|
||||||
3 3.2891100 0.9814550 0.6042610
|
3 3.2891100 0.9814550
|
||||||
L 2
|
P 3
|
||||||
1 1.2238400 -0.2860890 0.1647770
|
1 52.2236000 0.1096460
|
||||||
2 0.4573030 1.2280600 0.8708550
|
2 11.9629000 0.4576490
|
||||||
L 1
|
3 3.2891100 0.6042610
|
||||||
1 0.1422690 1.0000000 1.0000000
|
S 2
|
||||||
L 1
|
1 1.2238400 -0.2860890
|
||||||
1 0.0405000 1.0000000 1.0000000
|
2 0.4573030 1.2280600
|
||||||
|
P 2
|
||||||
|
1 1.2238400 0.1647770
|
||||||
|
2 0.4573030 0.8708550
|
||||||
|
S 1
|
||||||
|
1 0.1422690 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1422690 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0405000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0405000 1.0000000
|
||||||
|
|
||||||
CHLORINE
|
CHLORINE
|
||||||
S 3
|
S 3
|
||||||
1 1376.4000000 0.0645827
|
1 1376.4000000 0.0645827
|
||||||
2 207.8570000 0.3803630
|
2 207.8570000 0.3803630
|
||||||
3 45.1554000 0.6781900
|
3 45.1554000 0.6781900
|
||||||
L 3
|
S 3
|
||||||
1 60.8014000 -0.0987639 0.1085980
|
1 60.8014000 -0.0987639
|
||||||
2 13.9765000 0.0511338 0.4586820
|
2 13.9765000 0.0511338
|
||||||
3 3.8871000 0.9913370 0.6019620
|
3 3.8871000 0.9913370
|
||||||
L 2
|
P 3
|
||||||
1 1.3529900 -0.2224010 0.2192160
|
1 60.8014000 0.1085980
|
||||||
2 0.5269550 1.1825200 0.8223210
|
2 13.9765000 0.4586820
|
||||||
L 1
|
3 3.8871000 0.6019620
|
||||||
1 0.1667140 1.0000000 1.0000000
|
S 2
|
||||||
L 1
|
1 1.3529900 -0.2224010
|
||||||
1 0.0483000 1.0000000 1.0000000
|
2 0.5269550 1.1825200
|
||||||
|
P 2
|
||||||
|
1 1.3529900 0.2192160
|
||||||
|
2 0.5269550 0.8223210
|
||||||
|
S 1
|
||||||
|
1 0.1667140 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1667140 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0483000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0483000 1.0000000
|
||||||
|
|
||||||
ARGON
|
ARGON
|
||||||
S 3
|
S 3
|
||||||
1 1553.7100000 0.0641707
|
1 1553.7100000 0.0641707
|
||||||
2 234.6780000 0.3787970
|
2 234.6780000 0.3787970
|
||||||
3 51.0121000 0.6797520
|
3 51.0121000 0.6797520
|
||||||
L 3
|
S 3
|
||||||
1 70.0453000 -0.0974661 0.1076190
|
1 70.0453000 -0.0974661
|
||||||
2 16.1473000 0.0390569 0.4595760
|
2 16.1473000 0.0390569
|
||||||
3 4.5349200 0.9999160 0.6000410
|
3 4.5349200 0.9999160
|
||||||
L 2
|
P 3
|
||||||
1 1.5420900 -0.1768660 0.2556870
|
1 70.0453000 0.1076190
|
||||||
2 0.6072670 1.1469000 0.7898420
|
2 16.1473000 0.4595760
|
||||||
L 1
|
3 4.5349200 0.6000410
|
||||||
1 0.1953730 1.0000000 1.0000000
|
S 2
|
||||||
L 1
|
1 1.5420900 -0.1768660
|
||||||
1 0.0600000 1.0000000 1.0000000
|
2 0.6072670 1.1469000
|
||||||
|
P 2
|
||||||
|
1 1.5420900 0.2556870
|
||||||
|
2 0.6072670 0.7898420
|
||||||
|
S 1
|
||||||
|
1 0.1953730 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1953730 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0600000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0600000 1.0000000
|
||||||
|
|
||||||
POTASSIUM
|
POTASSIUM
|
||||||
S 3
|
S 3
|
||||||
1 1721.1755000 0.0648747
|
1 1721.1755000 0.0648747
|
||||||
2 260.0163300 0.3808593
|
2 260.0163300 0.3808593
|
||||||
3 56.6245540 0.6773681
|
3 56.6245540 0.6773681
|
||||||
L 3
|
S 3
|
||||||
1 71.5572000 -0.1093429 0.1339654
|
1 71.5572000 -0.1093429
|
||||||
2 15.4389400 0.1130640 0.5302673
|
2 15.4389400 0.1130640
|
||||||
3 4.4745510 0.9462575 0.5117992
|
3 4.4745510 0.9462575
|
||||||
L 3
|
P 3
|
||||||
1 4.1212750 -0.2699730 0.01994922
|
1 71.5572000 0.1339654
|
||||||
2 1.1886210 0.3646323 0.43402130
|
2 15.4389400 0.5302673
|
||||||
3 0.3756740 0.8107533 0.64532260
|
3 4.4745510 0.5117992
|
||||||
L 2
|
S 3
|
||||||
1 0.2445770 -0.2688250 0.0003081035
|
1 4.1212750 -0.2699730
|
||||||
2 0.0389720 1.1289830 0.9998787
|
2 1.1886210 0.3646323
|
||||||
L 1
|
3 0.3756740 0.8107533
|
||||||
1 0.0160630 1.0000000 1.0000000
|
P 3
|
||||||
L 1
|
1 4.1212750 0.01994922
|
||||||
1 0.0047000 1.0000000 1.0000000
|
2 1.1886210 0.43402130
|
||||||
|
3 0.3756740 0.64532260
|
||||||
|
S 2
|
||||||
|
1 0.2445770 -0.2688250
|
||||||
|
2 0.0389720 1.1289830
|
||||||
|
P 2
|
||||||
|
1 0.2445770 0.0003081035
|
||||||
|
2 0.0389720 0.9998787
|
||||||
|
S 1
|
||||||
|
1 0.0160630 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0160630 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0047000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0047000 1.0000000
|
||||||
|
|
||||||
CALCIUM
|
CALCIUM
|
||||||
S 3
|
S 3
|
||||||
1 1915.4348000 0.0646240
|
1 1915.4348000 0.0646240
|
||||||
2 289.5332400 0.3798380
|
2 289.5332400 0.3798380
|
||||||
3 63.1063520 0.6783290
|
3 63.1063520 0.6783290
|
||||||
L 3
|
S 3
|
||||||
1 80.3974400 -0.1093030 0.1354330
|
1 80.3974400 -0.1093030
|
||||||
2 17.3307500 0.1089000 0.5372220
|
2 17.3307500 0.1089000
|
||||||
3 5.0836240 0.9492770 0.5018040
|
3 5.0836240 0.9492770
|
||||||
L 3
|
P 3
|
||||||
1 4.7822290 -0.2816070 0.0190090
|
1 80.3974400 0.1354330
|
||||||
2 1.4625580 0.3410510 0.4360380
|
2 17.3307500 0.5372220
|
||||||
3 0.4792230 0.8381040 0.6386710
|
3 5.0836240 0.5018040
|
||||||
L 2
|
S 3
|
||||||
1 0.4396820 -0.2697050 0.0003080
|
1 4.7822290 -0.2816070
|
||||||
2 0.0591300 1.1132930 0.9998960
|
2 1.4625580 0.3410510
|
||||||
L 1
|
3 0.4792230 0.8381040
|
||||||
1 0.0238970 1.0000000 1.0000000
|
P 3
|
||||||
L 1
|
1 4.7822290 0.0190090
|
||||||
1 0.0071000 1.0000000 1.0000000
|
2 1.4625580 0.4360380
|
||||||
|
3 0.4792230 0.6386710
|
||||||
|
S 2
|
||||||
|
1 0.4396820 -0.2697050
|
||||||
|
2 0.0591300 1.1132930
|
||||||
|
P 2
|
||||||
|
1 0.4396820 0.0003080
|
||||||
|
2 0.0591300 0.9998960
|
||||||
|
S 1
|
||||||
|
1 0.0238970 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0238970 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0071000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0071000 1.0000000
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
1600
data/basis/6-31g
1600
data/basis/6-31g
File diff suppressed because it is too large
Load Diff
45690
data/basis/ano-rcc
45690
data/basis/ano-rcc
File diff suppressed because it is too large
Load Diff
10186
data/basis/ano-roos-dz
10186
data/basis/ano-roos-dz
File diff suppressed because it is too large
Load Diff
12788
data/basis/ano-roos-tz
12788
data/basis/ano-roos-tz
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
10044
data/basis/aug-cc-pvqz
10044
data/basis/aug-cc-pvqz
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1478
data/basis/cc-pcvdz
1478
data/basis/cc-pcvdz
File diff suppressed because it is too large
Load Diff
2310
data/basis/cc-pcvqz
2310
data/basis/cc-pcvqz
File diff suppressed because it is too large
Load Diff
1904
data/basis/cc-pcvtz
1904
data/basis/cc-pcvtz
File diff suppressed because it is too large
Load Diff
6236
data/basis/cc-pvdz
6236
data/basis/cc-pvdz
File diff suppressed because it is too large
Load Diff
7002
data/basis/cc-pvqz
7002
data/basis/cc-pvqz
File diff suppressed because it is too large
Load Diff
7784
data/basis/cc-pvtz
7784
data/basis/cc-pvtz
File diff suppressed because it is too large
Load Diff
1416
data/basis/vdz
1416
data/basis/vdz
File diff suppressed because it is too large
Load Diff
72
ocaml/qp_basis_clean.ml
Normal file
72
ocaml/qp_basis_clean.ml
Normal file
@ -0,0 +1,72 @@
|
|||||||
|
open Core.Std
|
||||||
|
|
||||||
|
let filenames =
|
||||||
|
let dir_name = Qpackage.root^"/data/basis/"
|
||||||
|
in
|
||||||
|
Sys.readdir dir_name
|
||||||
|
|> Array.map ~f:(fun x -> dir_name^x)
|
||||||
|
|> Array.to_list
|
||||||
|
;;
|
||||||
|
|
||||||
|
let clean_file filename =
|
||||||
|
let command =
|
||||||
|
Printf.sprintf "cp -f %s %s.old" filename filename
|
||||||
|
in
|
||||||
|
let () =
|
||||||
|
match Sys.command command with
|
||||||
|
| 0 -> ()
|
||||||
|
| i -> failwith (Printf.sprintf "Command %s exited with code %d\n" command i)
|
||||||
|
in
|
||||||
|
|
||||||
|
let lines =
|
||||||
|
In_channel.with_file filename ~f:In_channel.input_lines
|
||||||
|
in
|
||||||
|
|
||||||
|
Out_channel.with_file filename ~f:(fun out_channel ->
|
||||||
|
|
||||||
|
let rec loop ~do_s = function
|
||||||
|
| [] -> ()
|
||||||
|
| line :: tail ->
|
||||||
|
begin
|
||||||
|
let buffer = String.strip line
|
||||||
|
|> String.split ~on:' '
|
||||||
|
|> List.filter ~f:(fun x -> x <> "")
|
||||||
|
in
|
||||||
|
let () =
|
||||||
|
match buffer with
|
||||||
|
| [] -> Printf.fprintf out_channel "\n"
|
||||||
|
| [ atom ] -> Printf.fprintf out_channel "%s\n" atom
|
||||||
|
| [ i ; expo ; coef ] ->
|
||||||
|
Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef
|
||||||
|
| [ i ; expo ; coef ; coef2 ] ->
|
||||||
|
if (do_s) then
|
||||||
|
Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef
|
||||||
|
else
|
||||||
|
Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef2
|
||||||
|
| [ sym ; n ] ->
|
||||||
|
if (sym = "L") then
|
||||||
|
let () =
|
||||||
|
Printf.fprintf out_channel "S %3s\n" n
|
||||||
|
in
|
||||||
|
let rec build_newlist accu = function
|
||||||
|
| (0, _)
|
||||||
|
| (_,[]) -> List.rev ((Printf.sprintf "P %3s\n" n)::accu)
|
||||||
|
| (i,head::tail) ->
|
||||||
|
build_newlist (head::accu) ( i-1, tail )
|
||||||
|
in
|
||||||
|
let newlist = build_newlist [] ((Int.of_string n),tail)
|
||||||
|
in
|
||||||
|
loop ~do_s:true newlist
|
||||||
|
else
|
||||||
|
Printf.fprintf out_channel "%s %3s\n" sym n
|
||||||
|
| _ -> ()
|
||||||
|
in
|
||||||
|
loop ~do_s:do_s tail
|
||||||
|
end
|
||||||
|
in loop ~do_s:false lines
|
||||||
|
)
|
||||||
|
;;
|
||||||
|
|
||||||
|
List.iter ~f:clean_file filenames
|
||||||
|
;;
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user