!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: cc-pCVQZ ! Description: QZ3P Quadruple Zeta + Polarization + Tight Core ! Role: orbital ! Version: 0 (Data from the original Basis Set Exchange) !---------------------------------------------------------------------- $DATA LITHIUM S 12 1 6601.0000000 0.0001170 2 989.7000000 0.0009110 3 225.7000000 0.0047280 4 64.2900000 0.0191970 5 21.1800000 0.0630470 6 7.7240000 0.1632080 7 3.0030000 0.3148270 8 1.2120000 0.3939360 9 0.4930000 0.1969180 10 0.0951500 0.0099970 11 0.0479100 -0.0054020 12 0.0222000 0.0017040 S 12 1 6601.0000000 -0.0000180 2 989.7000000 -0.0001420 3 225.7000000 -0.0007410 4 64.2900000 -0.0030200 5 21.1800000 -0.0101230 6 7.7240000 -0.0270940 7 3.0030000 -0.0573590 8 1.2120000 -0.0938950 9 0.4930000 -0.1210910 10 0.0951500 0.2766080 11 0.0479100 0.5495480 12 0.0222000 0.2773850 S 1 1 5.6140000 1.0000000 S 1 1 1.8600000 1.0000000 S 1 1 0.6160000 1.0000000 S 1 1 0.0951500 1.0000000 S 1 1 0.0479100 1.0000000 S 1 1 0.0222000 1.0000000 P 6 1 6.2500000 0.0033880 2 1.3700000 0.0193160 3 0.3672000 0.0791040 4 0.1192000 0.2740950 5 0.0447400 0.5194880 6 0.0179500 0.2844230 P 1 1 9.7850000 1.0000000 P 1 1 2.5930000 1.0000000 P 1 1 0.6870000 1.0000000 P 1 1 0.1192000 1.0000000 P 1 1 0.0447400 1.0000000 P 1 1 0.0179500 1.0000000 D 1 1 10.6020000 1.0000000 D 1 1 3.0660000 1.0000000 D 1 1 0.3440000 1.0000000 D 1 1 0.1530000 1.0000000 D 1 1 0.0680000 1.0000000 F 1 1 6.6830000 1.0000000 F 1 1 0.2460000 1.0000000 F 1 1 0.1292000 1.0000000 G 1 1 0.2380000 1.0000000 BERYLLIUM S 12 1 14630.0000000 0.0000920 2 2191.0000000 0.0007130 3 498.2000000 0.0037350 4 140.9000000 0.0154680 5 45.8600000 0.0528740 6 16.4700000 0.1456940 7 6.3190000 0.3026810 8 2.5350000 0.4049360 9 1.0350000 0.2223870 10 0.2528000 0.0129120 11 0.1052000 -0.0046480 12 0.0426100 0.0012280 S 12 1 14630.0000000 -0.0000170 2 2191.0000000 -0.0001300 3 498.2000000 -0.0006790 4 140.9000000 -0.0028570 5 45.8600000 -0.0098130 6 16.4700000 -0.0286090 7 6.3190000 -0.0637600 8 2.5350000 -0.1172310 9 1.0350000 -0.1212020 10 0.2528000 0.2532290 11 0.1052000 0.5818370 12 0.0426100 0.2919540 S 1 1 21.7260000 1.0000000 S 1 1 7.8660000 1.0000000 S 1 1 2.8480000 1.0000000 S 1 1 0.2528000 1.0000000 S 1 1 0.1052000 1.0000000 S 1 1 0.0426100 1.0000000 P 6 1 14.0300000 0.0040990 2 3.1680000 0.0256260 3 0.9024000 0.1037680 4 0.3036000 0.3115470 5 0.1130000 0.4981280 6 0.0428600 0.2588760 P 1 1 30.8980000 1.0000000 P 1 1 10.3650000 1.0000000 P 1 1 3.4770000 1.0000000 P 1 1 0.3036000 1.0000000 P 1 1 0.1130000 1.0000000 P 1 1 0.0428600 1.0000000 D 1 1 30.3900000 1.0000000 D 1 1 6.0920000 1.0000000 D 1 1 1.0720000 1.0000000 D 1 1 0.4410000 1.0000000 D 1 1 0.1811000 1.0000000 F 1 1 12.4820000 1.0000000 F 1 1 0.4810000 1.0000000 F 1 1 0.2550000 1.0000000 G 1 1 0.4150000 1.0000000 BORON S 12 1 23870.0000000 0.0000880 2 3575.0000000 0.0006870 3 812.8000000 0.0036000 4 229.7000000 0.0149490 5 74.6900000 0.0514350 6 26.8100000 0.1433020 7 10.3200000 0.3009350 8 4.1780000 0.4035260 9 1.7270000 0.2253400 10 0.4704000 0.0154070 11 0.1896000 -0.0039550 12 0.0739400 0.0011240 S 12 1 23870.0000000 -0.0000180 2 3575.0000000 -0.0001390 3 812.8000000 -0.0007250 4 229.7000000 -0.0030630 5 74.6900000 -0.0105810 6 26.8100000 -0.0313650 7 10.3200000 -0.0710120 8 4.1780000 -0.1321030 9 1.7270000 -0.1230720 10 0.4704000 0.2618190 11 0.1896000 0.5866620 12 0.0739400 0.2904940 S 1 1 36.3040000 1.0000000 S 1 1 13.2880000 1.0000000 S 1 1 4.8640000 1.0000000 S 1 1 0.4704000 1.0000000 S 1 1 0.1896000 1.0000000 S 1 1 0.0739400 1.0000000 P 6 1 22.2600000 0.0050950 2 5.0580000 0.0332060 3 1.4870000 0.1323140 4 0.5071000 0.3318180 5 0.1812000 0.4720630 6 0.0646300 0.2579790 P 1 1 48.4180000 1.0000000 P 1 1 16.3020000 1.0000000 P 1 1 5.4890000 1.0000000 P 1 1 0.5071000 1.0000000 P 1 1 0.1812000 1.0000000 P 1 1 0.0646300 1.0000000 D 1 1 24.4620000 1.0000000 D 1 1 6.6400000 1.0000000 D 1 1 1.1100000 1.0000000 D 1 1 0.4020000 1.0000000 D 1 1 0.1450000 1.0000000 F 1 1 18.7940000 1.0000000 F 1 1 0.8820000 1.0000000 F 1 1 0.3110000 1.0000000 G 1 1 0.6730000 1.0000000 CARBON S 12 1 33980.0000000 0.0000910 2 5089.0000000 0.0007040 3 1157.0000000 0.0036930 4 326.6000000 0.0153600 5 106.1000000 0.0529290 6 38.1100000 0.1470430 7 14.7500000 0.3056310 8 6.0350000 0.3993450 9 2.5300000 0.2170510 10 0.7355000 0.0158940 11 0.2905000 -0.0030840 12 0.1111000 0.0009780 S 12 1 33980.0000000 -0.0000190 2 5089.0000000 -0.0001510 3 1157.0000000 -0.0007850 4 326.6000000 -0.0033240 5 106.1000000 -0.0115120 6 38.1100000 -0.0341600 7 14.7500000 -0.0771730 8 6.0350000 -0.1414930 9 2.5300000 -0.1180190 10 0.7355000 0.2738060 11 0.2905000 0.5865100 12 0.1111000 0.2854300 S 1 1 53.0730000 1.0000000 S 1 1 19.5700000 1.0000000 S 1 1 7.2160000 1.0000000 S 1 1 0.7355000 1.0000000 S 1 1 0.2905000 1.0000000 S 1 1 0.1111000 1.0000000 P 6 1 34.5100000 0.0053780 2 7.9150000 0.0361320 3 2.3680000 0.1424930 4 0.8132000 0.3421500 5 0.2890000 0.4638640 6 0.1007000 0.2500280 P 1 1 71.4940000 1.0000000 P 1 1 24.1860000 1.0000000 P 1 1 8.1820000 1.0000000 P 1 1 0.8132000 1.0000000 P 1 1 0.2890000 1.0000000 P 1 1 0.1007000 1.0000000 D 1 1 33.2130000 1.0000000 D 1 1 8.6560000 1.0000000 D 1 1 1.8480000 1.0000000 D 1 1 0.6490000 1.0000000 D 1 1 0.2280000 1.0000000 F 1 1 24.6940000 1.0000000 F 1 1 1.4190000 1.0000000 F 1 1 0.4850000 1.0000000 G 1 1 1.0110000 1.0000000 NITROGEN S 12 1 45840.0000000 0.0000920 2 6868.0000000 0.0007170 3 1563.0000000 0.0037490 4 442.4000000 0.0155320 5 144.3000000 0.0531460 6 52.1800000 0.1467870 7 20.3400000 0.3046630 8 8.3810000 0.3976840 9 3.5290000 0.2176410 10 1.0540000 0.0169630 11 0.4118000 -0.0027450 12 0.1552000 0.0009530 S 12 1 45840.0000000 -0.0000200 2 6868.0000000 -0.0001590 3 1563.0000000 -0.0008240 4 442.4000000 -0.0034780 5 144.3000000 -0.0119660 6 52.1800000 -0.0353880 7 20.3400000 -0.0800770 8 8.3810000 -0.1467220 9 3.5290000 -0.1163600 10 1.0540000 0.2799190 11 0.4118000 0.5854810 12 0.1552000 0.2840280 S 1 1 71.8940000 1.0000000 S 1 1 26.6270000 1.0000000 S 1 1 9.8620000 1.0000000 S 1 1 1.0540000 1.0000000 S 1 1 0.4118000 1.0000000 S 1 1 0.1552000 1.0000000 P 6 1 49.3300000 0.0055330 2 11.3700000 0.0379620 3 3.4350000 0.1490280 4 1.1820000 0.3489220 5 0.4173000 0.4589720 6 0.1428000 0.2449230 P 1 1 98.2450000 1.0000000 P 1 1 33.3490000 1.0000000 P 1 1 11.3200000 1.0000000 P 1 1 1.1820000 1.0000000 P 1 1 0.4173000 1.0000000 P 1 1 0.1428000 1.0000000 D 1 1 45.2180000 1.0000000 D 1 1 11.8280000 1.0000000 D 1 1 2.8370000 1.0000000 D 1 1 0.9680000 1.0000000 D 1 1 0.3350000 1.0000000 F 1 1 28.3640000 1.0000000 F 1 1 2.0270000 1.0000000 F 1 1 0.6850000 1.0000000 G 1 1 1.4270000 1.0000000 OXYGEN S 12 1 61420.0000000 0.0000900 2 9199.0000000 0.0006980 3 2091.0000000 0.0036640 4 590.9000000 0.0152180 5 192.3000000 0.0524230 6 69.3200000 0.1459210 7 26.9700000 0.3052580 8 11.1000000 0.3985080 9 4.6820000 0.2169800 10 1.4280000 0.0175940 11 0.5547000 -0.0025020 12 0.2067000 0.0009540 S 12 1 61420.0000000 -0.0000200 2 9199.0000000 -0.0001590 3 2091.0000000 -0.0008290 4 590.9000000 -0.0035080 5 192.3000000 -0.0121560 6 69.3200000 -0.0362610 7 26.9700000 -0.0829920 8 11.1000000 -0.1520900 9 4.6820000 -0.1153310 10 1.4280000 0.2889790 11 0.5547000 0.5861280 12 0.2067000 0.2776240 S 1 1 93.8810000 1.0000000 S 1 1 34.9000000 1.0000000 S 1 1 12.9740000 1.0000000 S 1 1 1.4280000 1.0000000 S 1 1 0.5547000 1.0000000 S 1 1 0.2067000 1.0000000 P 6 1 63.4200000 0.0060440 2 14.6600000 0.0417990 3 4.4590000 0.1611430 4 1.5310000 0.3567310 5 0.5302000 0.4483090 6 0.1750000 0.2449400 P 1 1 126.1400000 1.0000000 P 1 1 42.7300000 1.0000000 P 1 1 14.4750000 1.0000000 P 1 1 1.5310000 1.0000000 P 1 1 0.5302000 1.0000000 P 1 1 0.1750000 1.0000000 D 1 1 57.5440000 1.0000000 D 1 1 14.9270000 1.0000000 D 1 1 3.7750000 1.0000000 D 1 1 1.3000000 1.0000000 D 1 1 0.4440000 1.0000000 F 1 1 26.4830000 1.0000000 F 1 1 2.6660000 1.0000000 F 1 1 0.8590000 1.0000000 G 1 1 1.8460000 1.0000000 FLUORINE S 12 1 74530.0000000 0.0000950 2 11170.0000000 0.0007380 3 2543.0000000 0.0038580 4 721.0000000 0.0159260 5 235.9000000 0.0542890 6 85.6000000 0.1495130 7 33.5500000 0.3082520 8 13.9300000 0.3948530 9 5.9150000 0.2110310 10 1.8430000 0.0171510 11 0.7124000 -0.0020150 12 0.2637000 0.0008690 S 12 1 74530.0000000 -0.0000220 2 11170.0000000 -0.0001720 3 2543.0000000 -0.0008910 4 721.0000000 -0.0037480 5 235.9000000 -0.0128620 6 85.6000000 -0.0380610 7 33.5500000 -0.0862390 8 13.9300000 -0.1558650 9 5.9150000 -0.1109140 10 1.8430000 0.2987610 11 0.7124000 0.5850130 12 0.2637000 0.2711590 S 1 1 117.4720000 1.0000000 S 1 1 43.7840000 1.0000000 S 1 1 16.3190000 1.0000000 S 1 1 1.8430000 1.0000000 S 1 1 0.7124000 1.0000000 S 1 1 0.2637000 1.0000000 P 6 1 80.3900000 0.0063470 2 18.6300000 0.0442040 3 5.6940000 0.1685140 4 1.9530000 0.3615630 5 0.6702000 0.4421780 6 0.2166000 0.2434350 P 1 1 158.0010000 1.0000000 P 1 1 53.5050000 1.0000000 P 1 1 18.1190000 1.0000000 P 1 1 1.9530000 1.0000000 P 1 1 0.6702000 1.0000000 P 1 1 0.2166000 1.0000000 D 1 1 72.7980000 1.0000000 D 1 1 18.9430000 1.0000000 D 1 1 5.0140000 1.0000000 D 1 1 1.7250000 1.0000000 D 1 1 0.5860000 1.0000000 F 1 1 25.1610000 1.0000000 F 1 1 3.5620000 1.0000000 F 1 1 1.1480000 1.0000000 G 1 1 2.3760000 1.0000000 NEON S 12 1 99920.0000000 0.0000860 2 14960.0000000 0.0006690 3 3399.0000000 0.0035180 4 958.9000000 0.0146670 5 311.2000000 0.0509620 6 111.7000000 0.1437440 7 43.3200000 0.3045620 8 17.8000000 0.4001050 9 7.5030000 0.2186440 10 2.3370000 0.0186640 11 0.9001000 -0.0021670 12 0.3301000 0.0009510 S 12 1 99920.0000000 -0.0000200 2 14960.0000000 -0.0001580 3 3399.0000000 -0.0008240 4 958.9000000 -0.0035000 5 311.2000000 -0.0122330 6 111.7000000 -0.0370170 7 43.3200000 -0.0861130 8 17.8000000 -0.1583810 9 7.5030000 -0.1142880 10 2.3370000 0.2981910 11 0.9001000 0.5857840 12 0.3301000 0.2724670 S 1 1 144.7250000 1.0000000 S 1 1 54.0420000 1.0000000 S 1 1 20.1800000 1.0000000 S 1 1 2.3370000 1.0000000 S 1 1 0.9001000 1.0000000 S 1 1 0.3301000 1.0000000 P 6 1 99.6800000 0.0065660 2 23.1500000 0.0459790 3 7.1080000 0.1734190 4 2.4410000 0.3645710 5 0.8339000 0.4381850 6 0.2662000 0.2416800 P 1 1 193.7800000 1.0000000 P 1 1 65.6220000 1.0000000 P 1 1 22.2220000 1.0000000 P 1 1 2.4410000 1.0000000 P 1 1 0.8339000 1.0000000 P 1 1 0.2662000 1.0000000 D 1 1 90.1070000 1.0000000 D 1 1 23.6130000 1.0000000 D 1 1 6.4710000 1.0000000 D 1 1 2.2130000 1.0000000 D 1 1 0.7470000 1.0000000 F 1 1 28.8300000 1.0000000 F 1 1 4.6570000 1.0000000 F 1 1 1.5240000 1.0000000 G 1 1 2.9830000 1.0000000 SODIUM S 19 1 1224000.0000000 0.478894E-05 2 183200.0000000 0.372395E-04 3 41700.0000000 0.195831E-03 4 11810.0000000 0.826698E-03 5 3853.0000000 0.300251E-02 6 1391.0000000 0.970310E-02 7 542.5000000 0.282337E-01 8 224.9000000 0.732058E-01 9 97.9300000 0.162897E+00 10 44.3100000 0.288708E+00 11 20.6500000 0.346829E+00 12 9.7290000 0.206865E+00 13 4.2280000 0.328009E-01 14 1.9690000 -0.647736E-03 15 0.8890000 0.145878E-02 16 0.3964000 -0.178346E-03 17 0.0699300 0.914789E-04 18 0.0328900 -0.825182E-04 19 0.0161200 0.292252E-04 S 19 1 1224000.0000000 -0.116958E-05 2 183200.0000000 -0.909110E-05 3 41700.0000000 -0.478499E-04 4 11810.0000000 -0.201962E-03 5 3853.0000000 -0.735837E-03 6 1391.0000000 -0.238746E-02 7 542.5000000 -0.704969E-02 8 224.9000000 -0.187856E-01 9 97.9300000 -0.446153E-01 10 44.3100000 -0.897741E-01 11 20.6500000 -0.142940E+00 12 9.7290000 -0.124315E+00 13 4.2280000 0.999648E-01 14 1.9690000 0.417080E+00 15 0.8890000 0.475123E+00 16 0.3964000 0.163268E+00 17 0.0699300 0.309543E-02 18 0.0328900 -0.155263E-02 19 0.0161200 0.557763E-03 S 19 1 1224000.0000000 0.175871E-06 2 183200.0000000 0.136594E-05 3 41700.0000000 0.719795E-05 4 11810.0000000 0.303349E-04 5 3853.0000000 0.110752E-03 6 1391.0000000 0.358596E-03 7 542.5000000 0.106272E-02 8 224.9000000 0.282687E-02 9 97.9300000 0.676742E-02 10 44.3100000 0.136480E-01 11 20.6500000 0.222814E-01 12 9.7290000 0.196011E-01 13 4.2280000 -0.167708E-01 14 1.9690000 -0.773734E-01 15 0.8890000 -0.113501E+00 16 0.3964000 -0.139130E+00 17 0.0699300 0.440083E+00 18 0.0328900 0.538952E+00 19 0.0161200 0.133889E+00 S 1 1 24.2820000 1.0000000 S 1 1 4.8740000 1.0000000 S 1 1 0.9780000 1.0000000 S 1 1 0.0699300 1.0000000 S 1 1 0.0328900 1.0000000 S 1 1 0.0161200 1.0000000 P 12 1 413.4000000 0.908196E-03 2 97.9800000 0.741773E-02 3 31.3700000 0.357464E-01 4 11.6200000 0.118520E+00 5 4.6710000 0.261403E+00 6 1.9180000 0.378395E+00 7 0.7775000 0.334632E+00 8 0.3013000 0.126844E+00 9 0.2275000 -0.147117E-01 10 0.0752700 0.568650E-02 11 0.0312600 -0.170974E-02 12 0.0134200 0.547142E-03 P 12 1 413.4000000 -0.901741E-04 2 97.9800000 -0.739342E-03 3 31.3700000 -0.357309E-02 4 11.6200000 -0.120142E-01 5 4.6710000 -0.267178E-01 6 1.9180000 -0.392753E-01 7 0.7775000 -0.376083E-01 8 0.3013000 -0.433228E-01 9 0.2275000 0.518003E-01 10 0.0752700 0.260194E+00 11 0.0312600 0.549681E+00 12 0.0134200 0.281872E+00 P 1 1 4.4660000 1.0000000 P 1 1 1.6890000 1.0000000 P 1 1 0.6380000 1.0000000 P 1 1 0.0752700 1.0000000 P 1 1 0.0312600 1.0000000 P 1 1 0.0134200 1.0000000 D 1 1 8.6060000 1.0000000 D 1 1 3.1370000 1.0000000 D 1 1 1.1440000 1.0000000 D 1 1 0.1538000 1.0000000 D 1 1 0.0865000 1.0000000 D 1 1 0.0487000 1.0000000 F 1 1 6.2580000 1.0000000 F 1 1 2.1730000 1.0000000 F 1 1 0.1912000 1.0000000 F 1 1 0.1036000 1.0000000 G 1 1 4.0970000 1.0000000 G 1 1 0.1722000 1.0000000 MAGNESIUM S 16 1 327600.0000000 0.309608E-04 2 49050.0000000 0.240954E-03 3 11150.0000000 0.126660E-02 4 3152.0000000 0.533359E-02 5 1025.0000000 0.190770E-01 6 368.8000000 0.588058E-01 7 143.2000000 0.151454E+00 8 58.9600000 0.300716E+00 9 25.4000000 0.381149E+00 10 11.1500000 0.213584E+00 11 4.0040000 0.231210E-01 12 1.7010000 -0.230757E-02 13 0.7060000 0.128900E-02 14 0.1410000 -0.426387E-03 15 0.0680800 0.354320E-03 16 0.0306300 -0.112588E-03 S 16 1 327600.0000000 -0.783173E-05 2 49050.0000000 -0.607935E-04 3 11150.0000000 -0.321197E-03 4 3152.0000000 -0.134955E-02 5 1025.0000000 -0.490570E-02 6 368.8000000 -0.153561E-01 7 143.2000000 -0.423409E-01 8 58.9600000 -0.940603E-01 9 25.4000000 -0.163425E+00 10 11.1500000 -0.124754E+00 11 4.0040000 0.235623E+00 12 1.7010000 0.577563E+00 13 0.7060000 0.335232E+00 14 0.1410000 0.156338E-01 15 0.0680800 -0.837799E-02 16 0.0306300 0.223056E-02 S 16 1 327600.0000000 0.150908E-05 2 49050.0000000 0.117134E-04 3 11150.0000000 0.618980E-04 4 3152.0000000 0.260088E-03 5 1025.0000000 0.946218E-03 6 368.8000000 0.296595E-02 7 143.2000000 0.821245E-02 8 58.9600000 0.183977E-01 9 25.4000000 0.326657E-01 10 11.1500000 0.257315E-01 11 4.0040000 -0.535351E-01 12 1.7010000 -0.156895E+00 13 0.7060000 -0.206659E+00 14 0.1410000 0.324298E+00 15 0.0680800 0.552611E+00 16 0.0306300 0.260352E+00 S 1 1 23.2430000 1.0000000 S 1 1 9.5610000 1.0000000 S 1 1 3.9330000 1.0000000 S 1 1 0.1410000 1.0000000 S 1 1 0.0680800 1.0000000 S 1 1 0.0306300 1.0000000 P 12 1 539.6000000 0.833969E-03 2 127.9000000 0.689215E-02 3 41.0200000 0.337874E-01 4 15.2500000 0.114401E+00 5 6.1660000 0.259514E+00 6 2.5610000 0.385095E+00 7 1.0600000 0.335373E+00 8 0.4176000 0.110641E+00 9 0.2690000 -0.121315E-01 10 0.1223000 0.700562E-02 11 0.0547600 -0.151335E-02 12 0.0238800 0.448925E-03 P 12 1 539.6000000 -0.132076E-03 2 127.9000000 -0.109538E-02 3 41.0200000 -0.539495E-02 4 15.2500000 -0.185572E-01 5 6.1660000 -0.427375E-01 6 2.5610000 -0.647684E-01 7 1.0600000 -0.627818E-01 8 0.4176000 -0.244912E-01 9 0.2690000 0.104761E+00 10 0.1223000 0.358909E+00 11 0.0547600 0.492501E+00 12 0.0238800 0.185280E+00 P 1 1 39.5360000 1.0000000 P 1 1 12.7780000 1.0000000 P 1 1 4.1300000 1.0000000 P 1 1 0.1223000 1.0000000 P 1 1 0.0547600 1.0000000 P 1 1 0.0238800 1.0000000 D 1 1 12.5330000 1.0000000 D 1 1 4.6770000 1.0000000 D 1 1 1.7450000 1.0000000 D 1 1 0.3570000 1.0000000 D 1 1 0.1944000 1.0000000 D 1 1 0.1060000 1.0000000 F 1 1 7.8760000 1.0000000 F 1 1 2.8050000 1.0000000 F 1 1 0.3590000 1.0000000 F 1 1 0.1810000 1.0000000 G 1 1 5.3940000 1.0000000 G 1 1 0.3070000 1.0000000 ALUMINUM S 16 1 419600.0000000 0.278219E-04 2 62830.0000000 0.216330E-03 3 14290.0000000 0.113754E-02 4 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