! 3-21G ! Elements References ! -------- ---------- ! H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) ! Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, ! J. Am. Chem. Soc. 104, 2797 (1983). ! K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). ! Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). ! Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). ! Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). ! Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. ! E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) ! **** H 0 S 2 1.00 5.4471780 0.1562850 0.8245470 0.9046910 S 1 1.00 0.1831920 1.0000000 **** He 0 S 2 1.00 13.6267000 0.1752300 1.9993500 0.8934830 S 1 1.00 0.3829930 1.0000000 **** Li 0 S 3 1.00 36.8382000 0.0696686 5.4817200 0.3813460 1.1132700 0.6817020 SP 2 1.00 0.5402050 -0.2631270 0.1615460 0.1022550 1.1433900 0.9156630 SP 1 1.00 0.0285650 1.0000000 1.0000000 **** Be 0 S 3 1.00 71.8876000 0.0644263 10.7289000 0.3660960 2.2220500 0.6959340 SP 2 1.00 1.2954800 -0.4210640 0.2051320 0.2688810 1.2240700 0.8825280 SP 1 1.00 0.0773500 1.0000000 1.0000000 **** B 0 S 3 1.00 116.4340000 0.0629605 17.4314000 0.3633040 3.6801600 0.6972550 SP 2 1.00 2.2818700 -0.3686620 0.2311520 0.4652480 1.1994400 0.8667640 SP 1 1.00 0.1243280 1.0000000 1.0000000 **** C 0 S 3 1.00 172.2560000 0.0617669 25.9109000 0.3587940 5.5333500 0.7007130 SP 2 1.00 3.6649800 -0.3958970 0.2364600 0.7705450 1.2158400 0.8606190 SP 1 1.00 0.1958570 1.0000000 1.0000000 **** N 0 S 3 1.00 242.7660000 0.0598657 36.4851000 0.3529550 7.8144900 0.7065130 SP 2 1.00 5.4252200 -0.4133010 0.2379720 1.1491500 1.2244200 0.8589530 SP 1 1.00 0.2832050 1.0000000 1.0000000 **** O 0 S 3 1.00 322.0370000 0.0592394 48.4308000 0.3515000 10.4206000 0.7076580 SP 2 1.00 7.4029400 -0.4044530 0.2445860 1.5762000 1.2215600 0.8539550 SP 1 1.00 0.3736840 1.0000000 1.0000000 **** F 0 S 3 1.00 413.8010000 0.0585483 62.2446000 0.3493080 13.4340000 0.7096320 SP 2 1.00 9.7775900 -0.4073270 0.2466800 2.0861700 1.2231400 0.8523210 SP 1 1.00 0.4823830 1.0000000 1.0000000 **** Ne 0 S 3 1.00 515.7240000 0.0581430 77.6538000 0.3479510 16.8136000 0.7107140 SP 2 1.00 12.4830000 -0.4099220 0.2474600 2.6645100 1.2243100 0.8517430 SP 1 1.00 0.6062500 1.0000000 1.0000000 **** Na 0 S 3 1.00 547.6130000 0.0674911 82.0678000 0.3935050 17.6917000 0.6656050 SP 3 1.00 17.5407000 -0.1119370 0.1282330 3.7939800 0.2546540 0.4715330 0.9064410 0.8444170 0.6042730 SP 2 1.00 0.5018240 -0.2196600 0.0090665 0.0609458 1.0891200 0.9972020 SP 1 1.00 0.0244349 1.0000000 1.0000000 **** Mg 0 S 3 1.00 652.8410000 0.0675982 98.3805000 0.3917780 21.2996000 0.6666610 SP 3 1.00 23.3727000 -0.1102460 0.1210140 5.1995300 0.1841190 0.4628100 1.3150800 0.8963990 0.6069070 SP 2 1.00 0.6113490 -0.3611010 0.0242633 0.1418410 1.2150500 0.9866730 SP 1 1.00 0.0464011 1.0000000 1.0000000 **** Al 0 S 3 1.00 775.7370000 0.0668347 116.9520000 0.3890610 25.3326000 0.6694680 SP 3 1.00 29.4796000 -0.1079020 0.1175740 6.6331400 0.1462450 0.4611740 1.7267500 0.9237300 0.6055350 SP 2 1.00 0.9461600 -0.3203270 0.0519383 0.2025060 1.1841200 0.9726600 SP 1 1.00 0.0639088 1.0000000 1.0000000 **** Si 0 S 3 1.00 910.6550000 0.0660823 137.3360000 0.3862290 29.7601000 0.6723800 SP 3 1.00 36.6716000 -0.1045110 0.1133550 8.3172900 0.1074100 0.4575780 2.2164500 0.9514460 0.6074270 SP 2 1.00 1.0791300 -0.3761080 0.0671030 0.3024220 1.2516500 0.9568830 SP 1 1.00 0.0933392 1.0000000 1.0000000 **** P 0 S 3 1.00 1054.9000000 0.0655410 159.1950000 0.3840360 34.5304000 0.6745410 SP 3 1.00 44.2866000 -0.1021300 0.1108510 10.1019000 0.0815920 0.4564950 2.7399700 0.9697880 0.6069360 SP 2 1.00 1.2186500 -0.3714950 0.0915820 0.3955460 1.2709900 0.9349240 SP 1 1.00 0.1228110 1.0000000 1.0000000 **** S 0 S 3 1.00 1210.6200000 0.0650070 182.7470000 0.3820400 39.6673000 0.6765450 SP 3 1.00 52.2236000 -0.1003100 0.1096460 11.9629000 0.0650880 0.4576490 3.2891100 0.9814550 0.6042610 SP 2 1.00 1.2238400 -0.2860890 0.1647770 0.4573030 1.2280600 0.8708550 SP 1 1.00 0.1422690 1.0000000 1.0000000 **** Cl 0 S 3 1.00 1376.4000000 0.0645827 207.8570000 0.3803630 45.1554000 0.6781900 SP 3 1.00 60.8014000 -0.0987639 0.1085980 13.9765000 0.0511338 0.4586820 3.8871000 0.9913370 0.6019620 SP 2 1.00 1.3529900 -0.2224010 0.2192160 0.5269550 1.1825200 0.8223210 SP 1 1.00 0.1667140 1.0000000 1.0000000 **** Ar 0 S 3 1.00 1553.7100000 0.0641707 234.6780000 0.3787970 51.0121000 0.6797520 SP 3 1.00 70.0453000 -0.0974661 0.1076190 16.1473000 0.0390569 0.4595760 4.5349200 0.9999160 0.6000410 SP 2 1.00 1.5420900 -0.1768660 0.2556870 0.6072670 1.1469000 0.7898420 SP 1 1.00 0.1953730 1.0000000 1.0000000 **** K 0 S 3 1.00 1721.1755000 0.0648747 260.0163300 0.3808593 56.6245540 0.6773681 SP 3 1.00 71.5572000 -0.1093429 0.1339654 15.4389400 0.1130640 0.5302673 4.4745510 0.9462575 0.5117992 SP 3 1.00 4.1212750 -0.2699730 0.01994922 1.1886210 0.3646323 0.43402130 0.3756740 0.8107533 0.64532260 SP 2 1.00 0.2445770 -0.2688250 0.0003081035 0.0389720 1.1289830 0.9998787 SP 1 1.00 0.0160630 1.0000000 1.0000000 **** Ca 0 S 3 1.00 1915.4348000 0.0646240 289.5332400 0.3798380 63.1063520 0.6783290 SP 3 1.00 80.3974400 -0.1093030 0.1354330 17.3307500 0.1089000 0.5372220 5.0836240 0.9492770 0.5018040 SP 3 1.00 4.7822290 -0.2816070 0.0190090 1.4625580 0.3410510 0.4360380 0.4792230 0.8381040 0.6386710 SP 2 1.00 0.4396820 -0.2697050 0.0003080 0.0591300 1.1132930 0.9998960 SP 1 1.00 0.0238970 1.0000000 1.0000000 **** Sc 0 S 3 1.00 2119.8870000 0.0644210 320.4299000 0.3791600 69.8989300 0.6789630 SP 3 1.00 89.7645000 -0.1093840 0.1363280 19.3851000 0.1050700 0.5418600 5.7314230 0.9522050 0.4950550 SP 3 1.00 5.4919380 -0.2852110 0.0176140 1.7437420 0.3241550 0.4336450 0.5662270 0.8565920 0.6425510 SP 2 1.00 0.5168020 -0.2626780 0.0003270 0.0672140 1.1080790 0.9998930 SP 1 1.00 0.0259850 1.0000000 1.0000000 D 2 1.00 5.7222150 0.2652360 1.3608490 0.8558610 D 1 1.00 0.3226520 1.0000000 **** Ti 0 S 3 1.00 2335.0200000 0.0642170 353.0441000 0.3784120 77.0584500 0.6796810 SP 3 1.00 99.5738700 -0.1094720 0.1372970 21.5467100 0.1019430 0.5458750 6.4139650 0.9546220 0.4890680 SP 3 1.00 6.2382790 -0.2861370 0.0192370 1.9961080 0.3218280 0.4404420 0.6464900 0.8595510 0.6356200 SP 2 1.00 0.5732850 -0.2424500 0.0002920 0.0731190 1.1000750 0.9999070 SP 1 1.00 0.0265380 1.0000000 1.0000000 D 2 1.00 7.0836660 0.2629210 1.7096340 0.8557720 D 1 1.00 0.4141230 1.0000000 **** V 0 S 3 1.00 2563.8770000 0.0639480 387.5340000 0.3775940 84.5982300 0.6805420 SP 3 1.00 109.7938000 -0.1098360 0.1384210 23.7692100 0.1007070 0.5504890 7.1229610 0.9556330 0.4824170 SP 3 1.00 6.9812040 -0.2884590 0.0218210 2.2198390 0.3364360 0.4567620 0.7198030 0.8481900 0.6186750 SP 2 1.00 0.6312620 -0.2364900 0.0001900 0.0800620 1.0977210 0.9999400 SP 1 1.00 0.0288650 1.0000000 1.0000000 D 2 1.00 8.3429170 0.2640620 2.0329440 0.8539660 D 1 1.00 0.4957120 1.0000000 **** Cr 0 S 3 1.00 2798.2940000 0.0638240 423.1370000 0.3770840 92.4388600 0.6809890 SP 3 1.00 120.2806000 -0.1177790 0.1398780 26.0372700 0.1014310 0.5559830 7.8441720 0.9571980 0.4748180 SP 3 1.00 7.7932760 -0.2888570 0.0221850 2.4971960 0.3351150 0.4616250 0.8051420 0.8502480 0.6145390 SP 2 1.00 0.7039210 -0.2322510 0.0001800 0.0861620 1.0936710 0.9999450 SP 1 1.00 0.0321990 1.0000000 1.0000000 D 2 1.00 9.6253390 0.2655960 2.3622640 0.8521560 D 1 1.00 0.5770940 1.0000000 **** Mn 0 S 3 1.00 3041.6860000 0.0637450 460.0901000 0.3767490 100.5958000 0.6812470 SP 3 1.00 131.7673000 -0.1102960 0.1404540 28.5691500 0.0981900 0.5578020 8.6605010 0.9576590 0.4715010 SP 3 1.00 8.5690810 -0.2917140 0.0242240 2.7681780 0.3439630 0.4686600 0.8872880 0.8451980 0.6074210 SP 2 1.00 0.7674430 -0.2300040 0.0003080 0.0920250 1.0914500 0.9999070 SP 1 1.00 0.0332650 1.0000000 1.0000000 D 2 1.00 11.0688400 0.2652720 2.7307070 0.8517950 D 1 1.00 0.6685090 1.0000000 **** Fe 0 S 3 1.00 3299.1840000 0.0635860 499.0886000 0.3762020 109.1614000 0.6817850 SP 3 1.00 143.4652000 -0.1105520 0.1411010 31.1685800 0.0968470 0.5603870 9.4836120 0.9587970 0.4676440 SP 3 1.00 9.4645650 -0.2920560 0.0237620 3.1003730 0.3375240 0.4689110 0.9864930 0.8519420 0.6083110 SP 2 1.00 0.8534120 -0.2279440 -0.0004260 0.0988120 1.0882870 1.0001240 SP 1 1.00 0.0364420 1.0000000 1.0000000 D 2 1.00 12.3544900 0.2686110 3.0556050 0.8492720 D 1 1.00 0.7385910 1.0000000 **** Co 0 S 3 1.00 3564.7620000 0.0634870 539.3908000 0.3758180 118.0449000 0.6821220 SP 3 1.00 155.4382000 -0.1109870 0.1420640 33.8156100 0.0967670 0.5634440 10.3332300 0.9589920 0.4630240 SP 3 1.00 10.3815200 -0.2922620 0.0263130 3.3827140 0.3432510 0.4769170 1.0769540 0.8469630 0.5991540 SP 2 1.00 0.9090150 -0.2174600 0.0002280 0.1050410 1.0849980 0.9999340 SP 1 1.00 0.0372570 1.0000000 1.0000000 D 2 1.00 13.7407000 0.2709550 3.4089830 0.8473420 D 1 1.00 0.8186410 1.0000000 **** Ni 0 S 3 1.00 3848.0050000 0.0632660 582.0307000 0.3751710 127.3674000 0.6828240 SP 3 1.00 168.2896000 -0.1111150 0.1424900 36.6563300 0.0953240 0.5655470 11.2321200 0.9601610 0.4599930 SP 3 1.00 11.3587700 -0.2920600 0.0261380 3.7388460 0.3375410 0.4765980 1.1824630 0.8525330 0.6003800 SP 2 1.00 0.9889040 -0.2136870 0.0002940 0.1110250 1.0819330 0.9999170 SP 1 1.00 0.0392580 1.0000000 1.0000000 D 2 1.00 15.2206900 0.2726060 3.7860200 0.8459280 D 1 1.00 0.9045570 1.0000000 **** Cu 0 S 3 1.00 4134.3020000 0.0631880 625.4912000 0.3748450 136.9556000 0.6831000 SP 3 1.00 181.4960000 -0.1113200 0.1430840 39.5743100 0.0944870 0.5677560 12.1624600 0.9608790 0.4567140 SP 3 1.00 12.3511100 -0.2922230 0.0277270 4.0496510 0.3429910 0.4835240 1.2792250 0.8479460 0.5929780 SP 2 1.00 1.0498040 -0.2065080 0.0001390 0.1169330 1.0792730 0.9999610 SP 1 1.00 0.0007510 1.0000000 1.0000000 D 2 1.00 16.7593800 0.2741120 4.1789770 0.8446250 D 1 1.00 0.9943270 1.0000000 **** Zn 0 S 3 1.00 4432.2880000 0.0630930 670.6601000 0.3745040 146.9024000 0.6834160 SP 3 1.00 195.0042000 -0.1116280 0.1438060 42.5688900 0.0943360 0.5700020 13.1214300 0.9611000 0.4533120 SP 3 1.00 13.4023100 -0.2917810 0.0287050 4.3999060 0.3426140 0.4862520 1.3851480 0.8482840 0.5902350 SP 2 1.00 1.1215580 -0.2023710 0.0003440 0.1229440 1.0770350 0.9999050 SP 1 1.00 0.0421930 1.0000000 1.0000000 D 2 1.00 18.3682000 0.2753860 4.5913040 0.8434770 D 1 1.00 1.0902030 1.0000000 **** Ga 0 S 3 1.00 4751.8979000 0.0628400 718.9205400 0.3736110 157.4459200 0.6843630 SP 3 1.00 209.5834000 -0.1115160 0.1442660 45.6917100 0.0926960 0.5731780 14.1329700 0.9622870 0.4490860 SP 3 1.00 14.5995400 0.2910290 0.0265620 4.8608420 -0.3231880 0.4833140 1.5491110 -0.8643910 0.5924300 SP 2 1.00 1.2679430 -0.2851310 0.0301830 0.1883990 1.1280220 0.9884660 SP 1 1.00 0.0572370 1.0000000 1.0000000 D 3 1.00 21.2925300 0.1619900 5.3931660 0.5116740 1.3338830 0.5898730 **** Ge 0 S 3 1.00 5073.7499000 0.0627250 767.7241700 0.3731670 168.1888100 0.6847870 SP 3 1.00 224.4360000 -0.1115150 0.1446400 48.9554300 0.0912000 0.5753800 15.1837000 0.9634490 0.4459950 SP 3 1.00 15.9125700 -0.2895650 0.0229730 5.4414370 0.2938830 0.4732450 1.7426030 0.8891990 0.6032780 SP 2 1.00 1.4665380 -0.3967340 0.0278930 0.2630930 1.1906700 0.9874900 SP 1 1.00 0.0848210 1.0000000 1.0000000 D 3 1.00 24.3214210 0.1577990 6.2238140 0.5114920 1.5887370 0.5857700 **** As 0 S 3 1.00 5407.6138000 0.0626010 818.1743600 0.3727790 179.2656900 0.6851840 SP 3 1.00 237.7783000 -0.1128380 0.1496800 54.2566200 0.0872270 0.5623220 16.3280300 0.9681880 0.4593230 SP 3 1.00 17.1018500 -0.2914540 0.0256860 5.8051440 0.2969620 0.4833970 1.9020840 0.8865790 0.5887850 SP 2 1.00 1.6754040 -0.5057610 0.0252820 0.3416560 1.2517640 0.9874330 SP 1 1.00 0.1136300 1.0000000 1.0000000 D 3 1.00 27.4372090 0.1544950 7.0840440 0.5114320 1.8558230 0.5821940 **** Se 0 S 3 1.00 5751.3215000 0.0624930 870.2572100 0.3723680 190.7294900 0.6855800 SP 3 1.00 255.0164000 -0.1119080 0.1461490 55.5765400 0.0909990 0.5813710 17.3566100 0.9636680 0.4374600 SP 3 1.00 18.4456800 -0.2917930 0.0244210 6.3287590 0.2846210 0.4833650 2.0967580 0.8973050 0.5879040 SP 2 1.00 1.8726330 -0.5677640 0.0282550 0.4174740 1.2941270 0.9849060 SP 1 1.00 0.1370910 1.0000000 1.0000000 D 3 1.00 30.6274640 0.1519860 7.9712760 0.5116400 2.1348100 0.5786940 **** Br 0 S 3 1.00 6103.2899000 0.0624180 923.6974300 0.3720410 202.5203100 0.6858730 SP 3 1.00 270.6015000 -0.1121490 0.1477510 58.2535700 0.0931450 0.6010560 18.4693300 0.9616790 0.4128700 SP 3 1.00 19.7614200 -0.2938700 0.0250070 6.8217520 0.2802660 0.4866100 2.2916290 0.9020360 0.5824230 SP 2 1.00 2.1312060 -0.6518030 0.0287080 0.4993540 1.3360120 0.9840700 SP 1 1.00 0.1647640 1.0000000 1.0000000 D 3 1.00 33.9650970 0.1496670 8.9008310 0.5117480 2.4284360 0.5759150 **** Kr 0 S 3 1.00 6446.6307000 0.0625400 976.8757000 0.3721070 214.4795500 0.6856110 SP 3 1.00 287.6446000 -0.1120610 0.1475280 62.6200900 0.0901390 0.5868920 19.6917400 0.9643300 0.4295070 SP 3 1.00 21.1232100 -0.2958170 0.0260700 7.3032860 0.2792170 0.4922500 2.4888500 0.9037300 0.5742740 SP 2 1.00 2.3613740 -0.7202450 0.0287750 0.5860160 1.3768460 0.9833390 SP 1 1.00 0.1944470 1.0000000 1.0000000 D 3 1.00 37.3681030 0.1479470 9.8543130 0.5121720 2.7327950 0.5729500 **** Rb 0 S 3 1.00 6816.7225000 0.0624960 1033.0007000 0.3719500 226.9086100 0.6857290 SP 3 1.00 304.1283000 -0.1123300 0.1484410 66.2605800 0.0907510 0.5891250 20.9194500 0.9639410 0.4258250 SP 3 1.00 22.4653300 -0.3004850 0.0244540 7.8774680 0.2783570 0.4944540 2.7052710 0.9076100 0.5718570 SP 3 1.00 2.6921160 -0.3311620 0.0119010 0.7230560 0.5096990 0.4951730 0.2598380 0.6982460 0.5737240 SP 2 1.00 0.1897140 -0.2711930 0.0003080 0.0339970 1.1415500 0.9998650 SP 1 1.00 0.0147120 1.0000000 1.0000000 D 3 1.00 40.8660310 0.1466040 10.8408850 0.5127250 3.0508340 0.5699800 **** Sr 0 S 3 1.00 7215.4735000 0.0622820 1092.8519000 0.3713100 239.9818200 0.6864440 SP 3 1.00 322.1246000 -0.1122350 0.1488370 70.0904600 0.0895440 0.5919470 22.1764100 0.9648130 0.4221710 SP 3 1.00 23.9276300 -0.3024720 0.0248370 8.4751140 0.2700840 0.4934780 2.9429340 0.9159200 0.5709830 SP 3 1.00 2.9409660 -0.3519850 0.0097230 0.8523560 0.4972550 0.4983220 0.3215370 0.7238600 0.5650560 SP 2 1.00 0.3480420 -0.2851470 0.0003080 0.0481770 1.1209390 0.9998930 SP 1 1.00 0.0218030 1.0000000 1.0000000 D 3 1.00 44.5661150 0.1451270 11.8814890 0.5130680 3.3875580 0.5676640 **** Y 0 S 3 1.00 7646.4210000 0.0618910 1156.8630000 0.3702070 253.7152000 0.6877560 SP 3 1.00 341.8540000 -0.1119000 0.1485720 74.2098600 0.0868050 0.5943070 23.5135200 0.9667850 0.4196040 SP 3 1.00 18.8626000 -1.4778730 -0.7041410 16.4540500 1.3472590 1.0578620 3.4845000 1.0062310 0.7393820 SP 3 1.00 3.2217330 -0.3699580 0.0024940 1.0507050 0.4308640 0.4537620 0.3925920 0.8020870 0.6130680 SP 2 1.00 0.4327640 -0.3464580 -0.0013370 0.0570120 1.1327770 1.0004400 SP 1 1.00 0.0237540 1.0000000 1.0000000 D 3 1.00 50.3537500 0.1367960 13.5307800 0.5019060 3.9449960 0.5788600 D 2 1.00 1.5301370 0.3384030 0.6300670 0.7293290 D 1 1.00 0.2165880 1.0000000 **** Zr 0 S 3 1.00 8084.5920000 0.0615780 1221.6680000 0.3693990 267.6917000 0.6887280 SP 3 1.00 361.0212000 -0.1119070 0.1487620 78.3049500 0.0858400 0.5965690 24.8452300 0.9675130 0.4167850 SP 3 1.00 20.0062800 -1.5443490 -0.7568480 17.5741500 1.4095960 1.1120900 3.7429850 1.0093490 0.7368020 SP 3 1.00 3.5547880 -0.3793870 0.0025990 1.1789920 0.4232850 0.4599760 0.4446970 0.8140680 0.6058490 SP 2 1.00 0.5050490 -0.3295120 -0.0012490 0.0621160 1.1207090 1.0003840 SP 1 1.00 0.0255800 1.0000000 1.0000000 D 3 1.00 54.7232300 0.1348240 14.7741600 0.5005540 4.3589610 0.5787820 D 2 1.00 1.8628420 0.2850320 0.6433130 0.7972070 D 1 1.00 0.1993950 1.0000000 **** Nb 0 S 3 1.00 8466.5170000 0.0618040 1281.2610000 0.3698050 281.2311000 0.6880790 SP 3 1.00 379.4729000 -0.1121060 0.1496670 82.3358900 0.0865030 0.5987180 26.2224800 0.9670570 0.4132380 SP 3 1.00 21.1629400 -1.5551310 -0.7554620 18.5897800 1.4179390 1.1139660 4.0099810 1.0106200 0.7327670 SP 3 1.00 3.8363750 -0.3891040 0.0032900 1.3033250 0.4349700 0.4716450 0.4934310 0.8115900 0.5936990 SP 2 1.00 0.5723730 -0.3156090 -0.0011330 0.0682030 1.1140470 1.0003380 SP 1 1.00 0.0271570 1.0000000 1.0000000 D 3 1.00 59.0121900 0.1337100 16.0127900 0.5000390 4.7771850 0.5775380 D 2 1.00 1.9704430 0.3106810 0.6619350 0.7800690 D 1 1.00 0.2059970 1.0000000 **** Mo 0 S 3 1.00 8899.4910000 0.0617060 1346.7640000 0.3694540 295.6352000 0.6884340 SP 3 1.00 399.3139000 -0.1121440 0.1500660 86.5935600 0.0860110 0.6007690 27.6390400 0.9674330 0.4103860 SP 3 1.00 22.5029200 -1.4223060 -0.6680660 19.4917100 1.2841850 1.0303460 4.2781800 1.0108660 0.7283480 SP 3 1.00 4.1630210 -0.3964230 0.0029630 1.4353050 0.4370790 0.4791470 0.5437820 0.8148460 0.5864870 SP 2 1.00 0.6318010 -0.3033620 -0.0010790 0.0732580 1.1084130 1.0003130 SP 1 1.00 0.0280250 1.0000000 1.0000000 D 3 1.00 63.7804500 0.1317390 17.3735800 0.4985320 5.2307840 0.5781780 D 2 1.00 2.2709370 0.3112640 0.7546530 0.7810340 D 1 1.00 0.2351420 1.0000000 **** Tc 0 S 3 1.00 9329.4820000 0.0617120 1412.5060000 0.3693370 310.2643000 0.6884720 SP 3 1.00 418.8175000 -0.1124030 0.1500720 91.2507800 0.0853180 0.6000570 29.1121200 0.9681770 0.4109860 SP 3 1.00 25.9106400 -1.3804460 -1.6552710 23.2677000 1.1979000 1.9860200 4.7070830 1.0526490 0.7290340 SP 3 1.00 4.4411380 -0.4041140 0.0122910 1.5956390 0.4398380 0.4632070 0.5955600 0.8219360 0.5983830 SP 2 1.00 0.6738810 -0.2700030 -0.0009200 0.0772410 1.0991500 1.0002640 SP 1 1.00 0.0286960 1.0000000 1.0000000 D 3 1.00 68.7837500 0.1296930 18.8038900 0.4966190 5.7052280 0.5795470 D 2 1.00 2.5991640 0.3092190 0.8622760 0.7829060 D 1 1.00 0.2706070 1.0000000 **** Ru 0 S 3 1.00 9786.1610000 0.0616050 1481.4770000 0.3689820 325.4122000 0.6888450 SP 3 1.00 439.8665000 -0.1123910 0.1503790 95.7627300 0.0846940 0.6019290 30.6056600 0.9686380 0.4084640 SP 3 1.00 27.2773700 -1.3955530 -1.6686180 24.5108200 1.2108520 2.0027900 5.0089460 1.0540450 0.7251440 SP 3 1.00 4.7658120 -0.4103630 0.0112740 1.7345310 0.4480030 0.4727030 0.6466360 0.8198080 0.5898430 SP 2 1.00 0.7406620 -0.2639660 -0.0007620 0.0821710 1.0948570 1.0002120 SP 1 1.00 0.0300970 1.0000000 1.0000000 D 3 1.00 73.9833000 0.1277600 20.2814900 0.4951470 6.1942980 0.5806550 D 2 1.00 2.8891080 0.3159940 0.9539610 0.7780660 D 1 1.00 0.2958810 1.0000000 **** Rh 0 S 3 1.00 10217.7100000 0.0617320 1548.4120000 0.3691530 340.4990000 0.6885140 SP 3 1.00 460.7593000 -0.1124460 0.1508580 100.3289000 0.0843810 0.6035140 32.1397100 0.9689020 0.4060250 SP 3 1.00 28.7932900 -1.4040910 -1.7122180 25.9176800 1.2161690 2.0476030 5.3206400 1.0565550 0.7229830 SP 3 1.00 5.1097480 -0.4126470 0.0093740 1.8754140 0.4518850 0.4815540 0.6995580 0.8188990 0.5822310 SP 2 1.00 0.8005710 -0.2553480 -0.0007760 0.0873210 1.0913080 1.0002120 SP 1 1.00 0.0314070 1.0000000 1.0000000 D 3 1.00 79.2559700 0.1261900 21.7894500 0.4939540 6.6975180 0.5813300 D 2 1.00 3.1909080 0.3210400 1.0545750 0.7738520 D 1 1.00 0.3260790 1.0000000 **** Pd 0 S 3 1.00 10728.7400000 0.0614290 1624.0740000 0.3683280 356.7937000 0.6895030 SP 3 1.00 482.4783000 -0.1126790 0.1510790 105.0590000 0.0846120 0.6050920 33.6814500 0.9687870 0.4039800 SP 3 1.00 30.1865400 -1.4185470 -1.7098170 27.1664200 1.2294440 2.0493080 5.6359340 1.0570830 0.7186300 SP 3 1.00 5.4753740 -0.4172610 0.0115840 1.9976040 0.4705880 0.4974550 0.7439300 0.8046360 0.5655270 SP 2 1.00 0.8901630 -0.2784320 -0.0012720 0.0928210 1.0930280 1.0003320 SP 1 1.00 0.0337740 1.0000000 1.0000000 D 3 1.00 84.2369100 0.1256430 23.2491900 0.4937200 7.1967600 0.5803430 D 2 1.00 3.4730770 0.3281540 1.1480500 0.7680270 D 1 1.00 0.3548110 1.0000000 **** Ag 0 S 3 1.00 11190.7800000 0.0614950 1695.0770000 0.3684050 372.6752000 0.6893250 SP 3 1.00 504.6162000 -0.1126580 0.1514800 109.8718000 0.0840280 0.6065140 35.2951300 0.9692340 0.4018300 SP 3 1.00 31.5687700 -1.4220280 -1.6733660 28.3439700 1.2340980 2.0189760 5.9451270 1.0556830 0.7126890 SP 3 1.00 5.8002560 -0.4196170 0.0143040 2.1272560 0.4843500 0.5071940 0.7935510 0.7952030 0.5539740 SP 2 1.00 0.9285440 -0.2523000 -0.0014810 0.0972550 1.0873920 1.0003880 SP 1 1.00 0.0349330 1.0000000 1.0000000 D 3 1.00 89.9333500 0.1240160 24.8749600 0.4923830 7.7381910 0.5814970 D 2 1.00 3.7965570 0.3314260 1.2566440 0.7651630 D 1 1.00 0.3881330 1.0000000 **** Cd 0 S 3 1.00 11686.0900000 0.0614270 1770.1110000 0.3681570 389.2090000 0.6895720 SP 3 1.00 527.6004000 -0.1125920 0.1518050 114.8329000 0.0832700 0.6077600 36.9582900 0.9697980 0.3999630 SP 3 1.00 33.0154800 -1.4064710 -1.6090240 29.5454300 1.2181560 1.9595680 6.2785080 1.0555200 0.7080270 SP 3 1.00 6.1505960 -0.4229210 0.0144820 2.2597460 0.4987710 0.5186610 0.8414260 0.7850760 0.5426660 SP 2 1.00 0.9490690 -0.2215550 -0.0015400 0.1014880 1.0809440 1.0004120 SP 1 1.00 0.0359870 1.0000000 1.0000000 D 3 1.00 95.4727400 0.1230830 26.4819600 0.4916770 8.2828860 0.5815410 D 2 1.00 4.0821410 0.3379410 1.3572790 0.7591680 D 1 1.00 0.4208310 1.0000000 **** In 0 S 3 1.00 12214.5470000 0.0612480 1848.9136000 0.3676750 406.3683300 0.6901360 SP 3 1.00 550.4423000 -0.1127090 0.1523700 119.7744000 0.0834440 0.6096510 38.6692700 0.9696880 0.3970250 SP 3 1.00 47.0293100 -0.2758950 -0.1408480 22.4964200 0.0597730 0.5290870 6.6971170 1.0821480 0.6620680 SP 3 1.00 6.5723600 -0.4284830 0.0109130 2.5021580 0.4633640 0.5036760 0.9420250 0.8219680 0.5581810 SP 2 1.00 1.0012210 -0.4364170 0.0231630 0.1659700 1.1898930 0.9903310 SP 1 1.00 0.0543400 1.0000000 1.0000000 D 3 1.00 102.1735600 0.1205560 28.3946320 0.4884980 8.9248050 0.5850190 D 3 1.00 4.5353640 0.2508570 1.5371480 0.5693110 0.4994920 0.3840640 **** Sn 0 S 3 1.00 12741.6740000 0.0611350 1928.4692000 0.3672930 423.8079700 0.6905450 SP 3 1.00 574.2875000 -0.1127460 0.1525800 124.9537000 0.0828630 0.6110110 40.3957600 0.9701510 0.3951550 SP 3 1.00 48.8066200 -0.2824530 -0.1509630 23.8358800 0.0660560 0.5399680 7.0482960 1.0819870 0.6604820 SP 3 1.00 6.9733780 -0.4340360 0.0119510 2.6930400 0.4610290 0.5067190 1.0259580 0.8285580 0.5529110 SP 2 1.00 1.1314630 -0.5252080 0.0210710 0.2034090 1.2292260 0.9905910 SP 1 1.00 0.0705640 1.0000000 1.0000000 D 3 1.00 108.0563000 0.1198240 30.1315760 0.4875910 9.5300360 0.5849870 D 3 1.00 4.9626100 0.2529490 1.7120830 0.5727610 0.5771950 0.3690390 **** Sb 0 S 3 1.00 13289.3830000 0.0609840 2010.5218000 0.3668490 441.6981500 0.6910500 SP 3 1.00 598.8890000 -0.1127200 0.1530670 130.0385000 0.0826440 0.6135970 42.1328600 0.9702580 0.3916990 SP 3 1.00 51.5133300 -0.2770430 -0.1378700 24.4359500 0.0575030 0.5363550 7.4209310 1.0847030 0.6508680 SP 3 1.00 7.3142350 -0.4403810 0.0153050 2.8440530 0.4737340 0.5160830 1.1058550 0.8221350 0.5387570 SP 2 1.00 1.2786370 -0.6016950 0.0222530 0.2412320 1.2586920 0.9896430 SP 1 1.00 0.0866300 1.0000000 1.0000000 D 3 1.00 115.8095500 0.1166280 32.3058350 0.4834360 10.2503280 0.5901400 D 3 1.00 5.4862100 0.2483660 1.9216200 0.5743150 0.6660630 0.3643040 **** Te 0 S 3 1.00 13796.5600000 0.0610860 2088.8798000 0.3669630 459.3931900 0.6907940 SP 3 1.00 623.2631000 -0.1128200 0.1534190 135.3600000 0.0822520 0.6149000 44.0004800 0.9706010 0.3895160 SP 3 1.00 54.1907800 -0.2744120 -0.1433310 25.8203900 0.0518300 0.5391880 7.8095830 1.0876220 0.6522850 SP 3 1.00 7.7642170 -0.4467310 0.0127460 3.0439320 0.4694700 0.5221230 1.1992530 0.8298110 0.5326610 SP 2 1.00 1.3403640 -0.5904700 0.0255880 0.2780880 1.2819680 0.9871020 SP 1 1.00 0.0967260 1.0000000 1.0000000 D 3 1.00 121.4083000 0.1169140 34.0152170 0.4835560 10.8691380 0.5883860 D 3 1.00 5.8031110 0.2601940 2.0580660 0.5797760 0.7328300 0.3405580 **** I 0 S 3 1.00 14351.1860000 0.0610030 2173.0741000 0.3666400 477.8720500 0.6911310 SP 3 1.00 648.1887000 -0.1128510 0.1541140 140.3064000 0.0832280 0.6194620 45.6988000 0.9697520 0.3837580 SP 3 1.00 56.6946900 -0.2736970 -0.1523220 27.4887500 0.0465000 0.5437690 8.2090960 1.0915760 0.6561680 SP 3 1.00 8.1916790 -0.4508280 0.0118700 3.2445960 0.4632090 0.5265250 1.3004890 0.8386360 0.5266080 SP 2 1.00 1.4513800 -0.6658520 0.0275410 0.3281030 1.3285840 0.9851370 SP 1 1.00 0.1150760 1.0000000 1.0000000 D 3 1.00 128.0902600 0.1158640 35.9823780 0.4820490 11.5511160 0.5894450 D 3 1.00 6.1461520 0.2681820 2.2209370 0.5800610 0.8099120 0.3262260 **** Xe 0 S 3 1.00 14902.2360000 0.0609970 2256.5383000 0.3666290 496.3731700 0.6911150 SP 3 1.00 673.6611000 -0.1129130 0.1544270 145.8491000 0.0829050 0.6206170 47.5770800 0.9700290 0.3820040 SP 3 1.00 59.1675200 -0.2739770 -0.1518570 28.6115900 0.0455300 0.5471510 8.5965960 1.0925280 0.6519540 SP 3 1.00 8.6386760 -0.4558410 0.0095850 3.4628180 0.4617360 0.5298190 1.4010400 0.8442880 0.5235980 SP 2 1.00 1.5784740 -0.7277720 0.0280720 0.3750810 1.3627970 0.9842640 SP 1 1.00 0.1331790 1.0000000 1.0000000 D 3 1.00 134.9133100 0.1150110 37.9563870 0.4815950 12.2274750 0.5896130 D 3 1.00 6.6004930 0.2718840 2.3980510 0.5855570 0.8864820 0.3127460 **** Cs 0 S 3 1.00 15525.8660000 0.0607240 2349.0055000 0.3658420 516.2355500 0.6920470 S 3 1.00 687.5050500 -0.1102130 67.1911570 0.7272030 27.9920030 0.3401430 S 3 1.00 60.1681880 -0.2753150 10.8686940 0.8901280 4.7407050 0.2648630 S 3 1.00 9.8871630 -0.3688270 2.3693430 0.8325820 1.1416760 0.3887890 S 3 1.00 1.7690780 -0.3409420 0.3836200 0.7000970 0.1713060 0.4934520 S 2 1.00 0.2118490 -0.2750220 0.0403240 0.1936040 S 1 1.00 0.0170580 1.0000000 P 3 1.00 1024.2833000 0.0791850 239.6488900 0.4199330 71.2555480 0.6432510 P 3 1.00 139.4586400 -0.0331230 25.8108100 0.3891080 10.1394520 0.6790330 P 3 1.00 4.3242440 0.3816690 1.9364150 0.5769760 0.8145050 0.1154050 P 1 1.00 0.5945840 1.0000000 P 1 1.00 0.2749920 1.0000000 P 1 1.00 0.1115530 1.0000000 D 3 1.00 144.0513900 0.1118300 40.5051460 0.4768350 13.0862440 0.5954170 D 3 1.00 7.3715780 0.2537250 2.7248240 0.5788860 1.0266780 0.3325980 ****