!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: LANL08(f) ! Description: LANL08(f) ! Role: orbital ! Version: 0 (Values from the Original Basis Set Exchange) !---------------------------------------------------------------------- $DATA SCANDIUM S 1 1 3.7170000 1.0000000 S 1 1 1.0970000 1.0000000 S 1 1 0.4164000 1.0000000 S 1 1 0.0761000 1.0000000 S 1 1 0.0284000 1.0000000 P 1 1 10.4000000 1.0000000 P 1 1 1.3110000 1.0000000 P 1 1 0.4266000 1.0000000 P 1 1 0.0470000 1.0000000 P 1 1 0.0140000 1.0000000 D 1 1 15.1300000 1.0000000 D 1 1 4.2050000 1.0000000 D 1 1 1.3030000 1.0000000 D 1 1 0.3680000 1.0000000 D 1 1 0.0812000 1.0000000 F 1 1 1.3350000 1.0000000 TITANIUM S 1 1 4.3720000 1.0000000 S 1 1 1.0980000 1.0000000 S 1 1 0.4178000 1.0000000 S 1 1 0.0872000 1.0000000 S 1 1 0.0314000 1.0000000 P 1 1 12.5200000 1.0000000 P 1 1 1.4910000 1.0000000 P 1 1 0.4859000 1.0000000 P 1 1 0.0530000 1.0000000 P 1 1 0.0160000 1.0000000 D 1 1 20.2100000 1.0000000 D 1 1 5.4950000 1.0000000 D 1 1 1.6990000 1.0000000 D 1 1 0.4840000 1.0000000 D 1 1 0.1157000 1.0000000 F 1 1 1.5060000 1.0000000 VANADIUM S 1 1 4.5900000 1.0000000 S 1 1 1.4930000 1.0000000 S 1 1 0.5570000 1.0000000 S 1 1 0.0975000 1.0000000 S 1 1 0.0342000 1.0000000 P 1 1 13.7600000 1.0000000 P 1 1 1.7120000 1.0000000 P 1 1 0.5587000 1.0000000 P 1 1 0.0590000 1.0000000 P 1 1 0.0180000 1.0000000 D 1 1 25.7000000 1.0000000 D 1 1 6.5300000 1.0000000 D 1 1 2.0780000 1.0000000 D 1 1 0.6243000 1.0000000 D 1 1 0.1542000 1.0000000 F 1 1 1.7510000 1.0000000 CHROMIUM S 1 1 5.3610000 1.0000000 S 1 1 1.4490000 1.0000000 S 1 1 0.5496000 1.0000000 S 1 1 0.1052000 1.0000000 S 1 1 0.0364000 1.0000000 P 1 1 16.4200000 1.0000000 P 1 1 1.9140000 1.0000000 P 1 1 0.6241000 1.0000000 P 1 1 0.0630000 1.0000000 P 1 1 0.0190000 1.0000000 D 1 1 28.9500000 1.0000000 D 1 1 7.7080000 1.0000000 D 1 1 2.4950000 1.0000000 D 1 1 0.7655000 1.0000000 D 1 1 0.1889000 1.0000000 F 1 1 1.9410000 1.0000000 MANGANESE S 1 1 5.9140000 1.0000000 S 1 1 1.6050000 1.0000000 S 1 1 0.6260000 1.0000000 S 1 1 0.1115000 1.0000000 S 1 1 0.0380000 1.0000000 P 1 1 18.2000000 1.0000000 P 1 1 2.1410000 1.0000000 P 1 1 0.7009000 1.0000000 P 1 1 0.0690000 1.0000000 P 1 1 0.0210000 1.0000000 D 1 1 32.2700000 1.0000000 D 1 1 8.8750000 1.0000000 D 1 1 2.8900000 1.0000000 D 1 1 0.8761000 1.0000000 D 1 1 0.2120000 1.0000000 F 1 1 2.1950000 1.0000000 IRON S 1 1 6.4220000 1.0000000 S 1 1 1.8260000 1.0000000 S 1 1 0.7135000 1.0000000 S 1 1 0.1021000 1.0000000 S 1 1 0.0363000 1.0000000 P 1 1 19.4800000 1.0000000 P 1 1 2.3890000 1.0000000 P 1 1 0.7795000 1.0000000 P 1 1 0.0740000 1.0000000 P 1 1 0.0220000 1.0000000 D 1 1 37.0800000 1.0000000 D 1 1 10.1000000 1.0000000 D 1 1 3.2200000 1.0000000 D 1 1 0.9628000 1.0000000 D 1 1 0.2262000 1.0000000 F 1 1 2.4620000 1.0000000 COBALT S 1 1 7.1760000 1.0000000 S 1 1 2.0090000 1.0000000 S 1 1 0.8055000 1.0000000 S 1 1 0.1070000 1.0000000 S 1 1 0.0375000 1.0000000 P 1 1 21.3900000 1.0000000 P 1 1 2.6500000 1.0000000 P 1 1 0.8619000 1.0000000 P 1 1 0.0800000 1.0000000 P 1 1 0.0230000 1.0000000 D 1 1 39.2500000 1.0000000 D 1 1 10.7800000 1.0000000 D 1 1 3.4960000 1.0000000 D 1 1 1.0660000 1.0000000 D 1 1 0.2606000 1.0000000 F 1 1 2.7800000 1.0000000 NICKEL S 1 1 7.6200000 1.0000000 S 1 1 2.2940000 1.0000000 S 1 1 0.8760000 1.0000000 S 1 1 0.1153000 1.0000000 S 1 1 0.0396000 1.0000000 P 1 1 23.6600000 1.0000000 P 1 1 2.8930000 1.0000000 P 1 1 0.9435000 1.0000000 P 1 1 0.0840000 1.0000000 P 1 1 0.0240000 1.0000000 D 1 1 42.7200000 1.0000000 D 1 1 11.7600000 1.0000000 D 1 1 3.8170000 1.0000000 D 1 1 1.1690000 1.0000000 D 1 1 0.2836000 1.0000000 F 1 1 3.1300000 1.0000000 COPPER S 1 1 8.1760000 1.0000000 S 1 1 2.5680000 1.0000000 S 1 1 0.9587000 1.0000000 S 1 1 0.1153000 1.0000000 S 1 1 0.0396000 1.0000000 P 1 1 25.6300000 1.0000000 P 1 1 3.1660000 1.0000000 P 1 1 1.0230000 1.0000000 P 1 1 0.0860000 1.0000000 P 1 1 0.0240000 1.0000000 D 1 1 41.3400000 1.0000000 D 1 1 11.4200000 1.0000000 D 1 1 3.8390000 1.0000000 D 1 1 1.2300000 1.0000000 D 1 1 0.3102000 1.0000000 F 1 1 3.5250000 1.0000000 YTTRIUM S 1 1 1.7510000 1.0000000 S 1 1 1.1430000 1.0000000 S 1 1 0.3581000 1.0000000 S 1 1 0.1058000 1.0000000 S 1 1 0.0318000 1.0000000 P 1 1 3.8840000 1.0000000 P 1 1 0.7660000 1.0000000 P 1 1 0.2890000 1.0000000 P 1 1 0.0629000 1.0000000 P 1 1 0.0223000 1.0000000 D 1 1 1.5230000 1.0000000 D 1 1 0.5634000 1.0000000 D 1 1 0.1834000 1.0000000 D 1 1 0.0569000 1.0000000 F 1 1 0.8350000 1.0000000 ZIRCONIUM S 1 1 1.9760000 1.0000000 S 1 1 1.1540000 1.0000000 S 1 1 0.3910000 1.0000000 S 1 1 0.1001000 1.0000000 S 1 1 0.0334000 1.0000000 P 1 1 4.1920000 1.0000000 P 1 1 0.8764000 1.0000000 P 1 1 0.2972000 1.0000000 P 1 1 0.0724000 1.0000000 P 1 1 0.0243000 1.0000000 D 1 1 2.2690000 1.0000000 D 1 1 0.7855000 1.0000000 D 1 1 0.2615000 1.0000000 D 1 1 0.0802000 1.0000000 F 1 1 0.8750000 1.0000000 NIOBIUM S 1 1 2.1820000 1.0000000 S 1 1 1.2090000 1.0000000 S 1 1 0.4165000 1.0000000 S 1 1 0.1454000 1.0000000 S 1 1 0.0392000 1.0000000 P 1 1 4.5190000 1.0000000 P 1 1 0.9406000 1.0000000 P 1 1 0.3492000 1.0000000 P 1 1 0.0752000 1.0000000 P 1 1 0.0247000 1.0000000 D 1 1 3.4660000 1.0000000 D 1 1 0.9938000 1.0000000 D 1 1 0.3350000 1.0000000 D 1 1 0.1024000 1.0000000 F 1 1 0.9520000 1.0000000 MOLYBDENUM S 1 1 2.3610000 1.0000000 S 1 1 1.3090000 1.0000000 S 1 1 0.4500000 1.0000000 S 1 1 0.1681000 1.0000000 S 1 1 0.0423000 1.0000000 P 1 1 4.8950000 1.0000000 P 1 1 1.0440000 1.0000000 P 1 1 0.3877000 1.0000000 P 1 1 0.0780000 1.0000000 P 1 1 0.0247000 1.0000000 D 1 1 2.9930000 1.0000000 D 1 1 1.0630000 1.0000000 D 1 1 0.3721000 1.0000000 D 1 1 0.1178000 1.0000000 F 1 1 1.0430000 1.0000000 TECHNETIUM S 1 1 2.3420000 1.0000000 S 1 1 1.6340000 1.0000000 S 1 1 0.5094000 1.0000000 S 1 1 0.1706000 1.0000000 S 1 1 0.0435000 1.0000000 P 1 1 5.2780000 1.0000000 P 1 1 1.1560000 1.0000000 P 1 1 0.4302000 1.0000000 P 1 1 0.0895000 1.0000000 P 1 1 0.0246000 1.0000000 D 1 1 4.6320000 1.0000000 D 1 1 1.2790000 1.0000000 D 1 1 0.4425000 1.0000000 D 1 1 0.1364000 1.0000000 F 1 1 1.1340000 1.0000000 RUTHENIUM S 1 1 2.5650000 1.0000000 S 1 1 1.5080000 1.0000000 S 1 1 0.5129000 1.0000000 S 1 1 0.1362000 1.0000000 S 1 1 0.0417000 1.0000000 P 1 1 4.8590000 1.0000000 P 1 1 1.2190000 1.0000000 P 1 1 0.4413000 1.0000000 P 1 1 0.0830000 1.0000000 P 1 1 0.0250000 1.0000000 D 1 1 4.1950000 1.0000000 D 1 1 1.3770000 1.0000000 D 1 1 0.4828000 1.0000000 D 1 1 0.1501000 1.0000000 F 1 1 1.2350000 1.0000000 RHODIUM S 1 1 2.6460000 1.0000000 S 1 1 1.7510000 1.0000000 S 1 1 0.5713000 1.0000000 S 1 1 0.1438000 1.0000000 S 1 1 0.0428000 1.0000000 P 1 1 5.4400000 1.0000000 P 1 1 1.3290000 1.0000000 P 1 1 0.4845000 1.0000000 P 1 1 0.0869000 1.0000000 P 1 1 0.0257000 1.0000000 D 1 1 3.6690000 1.0000000 D 1 1 1.4230000 1.0000000 D 1 1 0.5091000 1.0000000 D 1 1 0.1610000 1.0000000 F 1 1 1.3500000 1.0000000 PALLADIUM S 1 1 2.7870000 1.0000000 S 1 1 1.9650000 1.0000000 S 1 1 0.6243000 1.0000000 S 1 1 0.1496000 1.0000000 S 1 1 0.0436000 1.0000000 P 1 1 5.9990000 1.0000000 P 1 1 1.4430000 1.0000000 P 1 1 0.5264000 1.0000000 P 1 1 0.0899000 1.0000000 P 1 1 0.0262000 1.0000000 D 1 1 6.0910000 1.0000000 D 1 1 1.7190000 1.0000000 D 1 1 0.6056000 1.0000000 D 1 1 0.1883000 1.0000000 F 1 1 1.4720000 1.0000000 SILVER S 1 1 2.9500000 1.0000000 S 1 1 2.1490000 1.0000000 S 1 1 0.6684000 1.0000000 S 1 1 0.0997000 1.0000000 S 1 1 0.0347000 1.0000000 P 1 1 6.5530000 1.0000000 P 1 1 1.5650000 1.0000000 P 1 1 0.5748000 1.0000000 P 1 1 0.0833000 1.0000000 P 1 1 0.0252000 1.0000000 D 1 1 3.3910000 1.0000000 D 1 1 1.5990000 1.0000000 D 1 1 0.6282000 1.0000000 D 1 1 0.2108000 1.0000000 F 1 1 1.6110000 1.0000000 LANTHANUM S 1 1 0.9167000 1.0000000 S 1 1 0.7427000 1.0000000 S 1 1 0.2237000 1.0000000 S 1 1 0.0792000 1.0000000 S 1 1 0.0239000 1.0000000 P 1 1 1.5540000 1.0000000 P 1 1 0.5622000 1.0000000 P 1 1 0.2125000 1.0000000 P 1 1 0.0483000 1.0000000 P 1 1 0.0179000 1.0000000 D 1 1 0.4524000 1.0000000 D 1 1 0.1602000 1.0000000 D 1 1 0.0531000 1.0000000 F 1 1 0.5910000 1.0000000 HAFNIUM S 1 1 1.9500000 1.0000000 S 1 1 1.1830000 1.0000000 S 1 1 0.3897000 1.0000000 S 1 1 0.1656000 1.0000000 S 1 1 0.0424000 1.0000000 P 1 1 1.9720000 1.0000000 P 1 1 1.3540000 1.0000000 P 1 1 0.3427000 1.0000000 P 1 1 0.0804000 1.0000000 P 1 1 0.0274000 1.0000000 D 1 1 0.8226000 1.0000000 D 1 1 0.2585000 1.0000000 D 1 1 0.0762000 1.0000000 F 1 1 0.7840000 1.0000000 TANTALUM S 1 1 2.0440000 1.0000000 S 1 1 1.2670000 1.0000000 S 1 1 0.4157000 1.0000000 S 1 1 0.1671000 1.0000000 S 1 1 0.0482000 1.0000000 P 1 1 2.5650000 1.0000000 P 1 1 1.2290000 1.0000000 P 1 1 0.4244000 1.0000000 P 1 1 0.0840000 1.0000000 P 1 1 0.0280000 1.0000000 D 1 1 0.8948000 1.0000000 D 1 1 0.2989000 1.0000000 D 1 1 0.0935000 1.0000000 F 1 1 0.7900000 1.0000000 TUNGSTEN S 1 1 2.1370000 1.0000000 S 1 1 1.3470000 1.0000000 S 1 1 0.4366000 1.0000000 S 1 1 0.1883000 1.0000000 S 1 1 0.0518000 1.0000000 P 1 1 3.0050000 1.0000000 P 1 1 1.2280000 1.0000000 P 1 1 0.4010000 1.0000000 P 1 1 0.0900000 1.0000000 P 1 1 0.0280000 1.0000000 D 1 1 0.9519000 1.0000000 D 1 1 0.3270000 1.0000000 D 1 1 0.1054000 1.0000000 F 1 1 0.8230000 1.0000000 RHENIUM S 1 1 2.1850000 1.0000000 S 1 1 1.4510000 1.0000000 S 1 1 0.4585000 1.0000000 S 1 1 0.2314000 1.0000000 S 1 1 0.0566000 1.0000000 P 1 1 3.3580000 1.0000000 P 1 1 1.2710000 1.0000000 P 1 1 0.4644000 1.0000000 P 1 1 0.0890000 1.0000000 P 1 1 0.0280000 1.0000000 D 1 1 1.1160000 1.0000000 D 1 1 0.4267000 1.0000000 D 1 1 0.1378000 1.0000000 F 1 1 0.8690000 1.0000000 OSMIUM S 1 1 2.2220000 1.0000000 S 1 1 1.4960000 1.0000000 S 1 1 0.4774000 1.0000000 S 1 1 0.2437000 1.0000000 S 1 1 0.0583000 1.0000000 P 1 1 2.5180000 1.0000000 P 1 1 1.4600000 1.0000000 P 1 1 0.4923000 1.0000000 P 1 1 0.0980000 1.0000000 P 1 1 0.0290000 1.0000000 D 1 1 1.1830000 1.0000000 D 1 1 0.4492000 1.0000000 D 1 1 0.1463000 1.0000000 F 1 1 0.8860000 1.0000000 IRIDIUM S 1 1 2.3500000 1.0000000 S 1 1 1.5820000 1.0000000 S 1 1 0.5018000 1.0000000 S 1 1 0.2500000 1.0000000 S 1 1 0.0598000 1.0000000 P 1 1 2.7920000 1.0000000 P 1 1 1.5410000 1.0000000 P 1 1 0.5100000 1.0000000 P 1 1 0.0980000 1.0000000 P 1 1 0.0290000 1.0000000 D 1 1 1.2400000 1.0000000 D 1 1 0.4647000 1.0000000 D 1 1 0.1529000 1.0000000 F 1 1 0.9380000 1.0000000 PLATINUM S 1 1 2.5470000 1.0000000 S 1 1 1.6140000 1.0000000 S 1 1 0.5167000 1.0000000 S 1 1 0.2651000 1.0000000 S 1 1 0.0580000 1.0000000 P 1 1 2.9110000 1.0000000 P 1 1 1.8360000 1.0000000 P 1 1 0.5982000 1.0000000 P 1 1 0.0996000 1.0000000 P 1 1 0.0290000 1.0000000 D 1 1 1.2430000 1.0000000 D 1 1 0.4271000 1.0000000 D 1 1 0.1370000 1.0000000 F 1 1 0.9930000 1.0000000 GOLD S 1 1 2.8090000 1.0000000 S 1 1 1.5950000 1.0000000 S 1 1 0.5327000 1.0000000 S 1 1 0.2826000 1.0000000 S 1 1 0.0598000 1.0000000 P 1 1 3.6840000 1.0000000 P 1 1 1.6660000 1.0000000 P 1 1 0.5989000 1.0000000 P 1 1 0.0977000 1.0000000 P 1 1 0.0279000 1.0000000 D 1 1 1.2870000 1.0000000 D 1 1 0.4335000 1.0000000 D 1 1 0.1396000 1.0000000 F 1 1 1.0500000 1.0000000 $END $ECP SC-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 237.3166528 -48.9695553 2 42.6489004 -8.7066044 2 10.6211229 5 ----- s-d potential ----- 3.0000000 0 69.2552324 17.0584559 1 58.8953416 167.9595412 2 27.2637459 179.8382113 2 5.4737304 -121.1523144 2 5.1523607 6 ----- p-d potential ----- 5.0000000 0 77.2512970 6.1088195 1 44.4527155 192.9384914 2 53.6854752 127.2274755 2 18.9421170 68.0945974 2 4.7970573 -41.6469108 2 4.4142925 TI-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 265.3263909 -51.8427816 2 47.7687815 -9.1429145 2 11.8903334 5 ----- s-d potential ----- 3.0000000 0 81.4730696 19.4825579 1 72.6496724 207.3349279 2 31.8128213 235.6744501 2 6.1664468 -166.8784387 2 5.8268347 5 ----- p-d potential ----- 5.0000000 0 50.2966943 5.5348822 1 63.5089754 177.8419384 2 26.0996084 107.4207153 2 5.6022573 -71.9065902 2 5.2171069 V-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 296.4487582 -54.8909808 2 53.5015052 -9.7010586 2 13.3204510 5 ----- s-d potential ----- 3.0000000 0 93.2193654 22.5345689 1 71.1029567 216.5634009 2 33.8766993 252.6822538 2 6.8691200 -176.2671654 2 6.4804722 5 ----- p-d potential ----- 5.0000000 0 52.0953977 5.7003555 1 65.6778411 182.9054274 2 27.4703764 117.2756226 2 6.2352020 -78.5829134 2 5.8139909 CR-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 329.2720539 -57.9409398 2 59.5487597 -10.2623285 2 14.8265966 5 ----- s-d potential ----- 3.0000000 0 100.0260653 25.2534599 1 67.8468124 210.6472366 2 34.6771006 235.2819587 2 7.6757005 -152.5343461 2 7.2077427 5 ----- p-d potential ----- 5.0000000 0 47.9723321 5.6390266 1 59.6224873 164.8362198 2 26.0432600 106.0168018 2 6.5582692 -69.8585468 2 6.1268236 MN-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 357.3914469 -60.2990287 2 64.6477389 -10.4217834 2 16.0960833 5 ----- s-d potential ----- 3.0000000 0 107.4127215 16.2591819 1 111.4958973 276.9373928 2 46.5568346 241.3174342 2 8.3688135 -146.4635329 2 7.7237489 5 ----- p-d potential ----- 5.0000000 0 80.0415103 5.7589756 1 105.6043646 285.2918654 2 40.8300466 143.4222647 2 8.0098457 -88.7031851 2 7.3390928 FE-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 392.6149787 -63.2667518 2 71.1756979 -10.9613338 2 17.7320281 5 ----- s-d potential ----- 3.0000000 0 126.0571895 18.1729137 1 138.1264251 339.1231164 2 54.2098858 317.1068012 2 9.2837966 -207.3421649 2 8.6289082 5 ----- p-d potential ----- 5.0000000 0 83.1759490 5.9535930 1 106.0559938 294.2665527 2 42.8284937 154.4244635 2 8.7701805 -95.3164249 2 8.0397818 CO-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 434.1076104 -66.7240276 2 78.8402758 -11.7192243 2 19.6037749 4 ----- s-d potential ----- 3.0000000 0 151.2307582 20.1553110 1 169.6790026 413.3762244 2 64.9909423 133.8727705 2 12.5076287 4 ----- p-d potential ----- 5.0000000 0 92.7319924 6.1892353 1 121.1910183 326.3215919 2 48.6265909 73.8788970 2 11.9966971 NI-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 469.9324331 -69.4084805 2 85.4236411 -12.0951020 2 21.2674984 4 ----- s-d potential ----- 3.0000000 0 162.1686097 22.0253618 1 176.5333232 443.0181088 2 68.9562010 145.5696411 2 13.5792838 4 ----- p-d potential ----- 5.0000000 0 69.0181506 4.9882824 1 275.5955596 256.6945853 2 47.1315453 78.4754450 2 12.9874075 CU-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 511.9951763 -72.5548282 2 93.2801074 -12.7450231 2 23.2206669 4 ----- s-d potential ----- 3.0000000 0 173.1180854 23.8351825 1 185.2419886 473.8930488 2 73.1517847 157.6345823 2 14.6884157 4 ----- p-d potential ----- 5.0000000 0 100.7191369 6.4990936 1 130.8345665 351.4605395 2 53.8683720 85.5016036 2 14.0989469 Y-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0404817 0 578.4310349 -20.6194344 1 152.7792004 -116.7522279 2 44.9301524 -43.7975806 2 11.4587918 -5.4247609 2 3.7523267 4 ----- s-f potential ----- 2.9801339 0 59.4715114 34.7834676 1 17.2173553 28.8453246 2 18.4797093 64.7642088 2 4.3276192 4 ----- p-f potential ----- 4.9885783 0 45.7271005 19.6506564 1 49.4595886 194.0943181 2 18.9952373 43.1349769 2 3.6603193 5 ----- d-f potential ----- 3.0066647 0 62.8268435 25.9879250 1 31.8897904 85.7172897 2 18.3646572 48.7792568 2 7.3062400 11.4535104 2 2.4051635 ZR-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0425843 0 645.9321873 -20.2222409 1 134.7547401 -101.8695172 2 42.3074619 -41.6195784 2 12.0003227 -4.6986160 2 4.1260454 3 ----- s-f potential ----- 2.7910559 0 117.6251862 41.9489459 1 22.9646089 67.7271866 2 4.5225298 4 ----- p-f potential ----- 4.9911144 0 47.1953145 20.7193172 1 48.0356033 195.5867758 2 19.4541456 48.2877176 2 4.0512875 5 ----- d-f potential ----- 3.0049226 0 79.9073983 25.9377989 1 45.8263798 125.1244934 2 26.9903522 70.7634022 2 9.6835718 15.0492822 2 2.7995666 NB-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0447401 0 342.9638405 -20.0535100 1 139.9308014 -103.7244021 2 43.3523405 -41.0459165 2 12.4448533 -4.2046219 2 4.3204837 3 ----- s-f potential ----- 2.7964669 0 112.8630617 42.8845786 1 22.9678676 75.1876966 2 4.9340673 4 ----- p-f potential ----- 4.9461846 0 63.6801963 24.8316376 1 23.0912429 137.9183292 2 24.4283647 50.9778471 2 4.2310090 5 ----- d-f potential ----- 3.0064059 0 99.3359636 25.5347458 1 64.0586472 178.9597452 2 37.0891011 92.9577490 2 12.0708574 18.4744256 2 3.1575323 MO-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0469492 0 537.9667807 -20.2080084 1 147.8982938 -106.2116302 2 45.7358898 -41.8107368 2 13.2911467 -4.2054103 2 4.7059961 3 ----- s-f potential ----- 2.8063717 0 110.2991760 44.5162012 1 23.2014645 82.7785227 2 5.3530131 4 ----- p-f potential ----- 4.9420876 0 63.2901397 25.8604976 1 23.3315302 132.4708742 2 24.6759423 57.3149794 2 4.6493040 5 ----- d-f potential ----- 3.0054591 0 104.4839977 26.3637851 1 66.2307245 183.3849199 2 39.1283176 98.4453068 2 13.1164437 22.4901377 2 3.6280263 TC-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0492115 0 501.1199409 -20.1467308 1 150.2468844 -105.5792880 2 46.7097914 -41.5901197 2 13.9339014 -3.9415111 2 4.9854069 3 ----- s-f potential ----- 2.8222374 0 108.1775995 46.7330708 1 23.6594351 90.5318657 2 5.7814977 4 ----- p-f potential ----- 4.9390782 0 63.3062014 26.9229631 1 23.6935532 128.5079796 2 25.0525854 63.7490250 2 5.0717084 5 ----- d-f potential ----- 2.9921902 0 102.7721397 28.1821379 1 45.6713756 89.0548465 2 48.2611997 121.1894325 2 15.7089115 25.5866973 2 3.9484576 RU-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0515270 0 554.3796303 -20.1816536 1 155.1066871 -105.9966915 2 48.4976263 -42.2166788 2 14.7701594 -3.7675024 2 5.2077363 5 ----- s-f potential ----- 2.9578344 0 66.7118060 25.3748707 1 77.3503632 536.1262372 2 18.3571445 -651.2057221 2 11.8404727 381.3816943 2 8.1179479 5 ----- p-f potential ----- 4.9651557 0 54.9937915 23.8861501 1 13.9399212 464.4631344 2 15.2118246 -714.4451788 2 10.5460691 377.5503594 2 7.5539486 4 ----- d-f potential ----- 3.0352988 0 60.3444595 23.2901723 1 45.2100305 146.0926620 2 19.1190074 28.9129770 2 4.2712090 RH-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0538958 0 600.3243032 -20.1316282 1 157.6910176 -105.3654121 2 49.8841995 -42.3274370 2 15.5966895 -3.6654043 2 5.5099296 5 ----- s-f potential ----- 2.9753728 0 59.3442526 25.1230306 1 83.7426061 626.0926145 2 18.4530248 -812.2549385 2 12.4194606 467.3729340 2 8.8172913 5 ----- p-f potential ----- 4.9537213 0 53.4309068 20.4871116 1 65.6671843 598.0120139 2 16.8369862 -718.4059028 2 11.3042136 382.8173151 2 8.0312444 4 ----- d-f potential ----- 3.0279532 0 64.3993653 24.7526516 1 43.4625053 142.6844289 2 19.4020301 32.1406857 2 4.6879328 PD-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0563177 0 598.3336444 -20.1288036 1 162.4298290 -105.8197923 2 51.5714771 -42.5733345 2 16.4888260 -3.6165086 2 5.8287656 5 ----- s-f potential ----- 3.0003651 0 73.3806304 32.4350093 1 14.7550438 459.0830383 2 17.8350204 -868.0629029 2 12.7111477 514.4726098 2 9.3292063 5 ----- p-f potential ----- 4.9593099 0 55.6689877 21.1711029 1 64.2337771 605.0560092 2 17.6254952 -726.9641846 2 11.9058155 396.3274883 2 8.5100832 5 ----- d-f potential ----- 3.0508745 0 49.9994728 22.2506580 1 39.7477547 674.8357698 2 11.4321366 -1040.8554048 2 9.1790080 505.9375147 2 7.5624429 AG-ECP GEN 28 3 5 ----- f-ul potential ----- -0.0587930 0 568.7006237 -20.1145146 1 162.3579066 -104.2733114 2 51.1025755 -40.4539787 2 16.9205822 -3.4420009 2 6.1669596 5 ----- s-f potential ----- 2.9861527 0 76.0974658 35.1576460 1 15.3327359 450.1809906 2 18.7715345 -866.0248308 2 13.3663294 523.1110176 2 9.8236948 5 ----- p-f potential ----- 4.9640671 0 56.3318043 21.5028219 1 69.0609098 546.0275453 2 19.2717998 -600.3822556 2 12.5770654 348.2949289 2 8.7956670 5 ----- d-f potential ----- 3.0467486 0 53.4641078 23.3656705 1 40.1975457 777.2540117 2 11.9086073 -1238.8602423 2 9.7528183 608.0677121 2 8.1788997 LA-ECP GEN 46 3 6 ----- f-ul potential ----- -0.0864727 0 740.9166034 -33.5168803 1 146.6571499 -189.0709829 2 42.3585413 -54.2464367 2 11.1647500 -17.1351342 2 3.7556343 -1.8092185 2 1.2871827 4 ----- s-f potential ----- 2.8894943 0 125.6862665 61.9521592 1 37.5768955 164.8074490 2 12.6954869 55.6954609 2 2.6276082 4 ----- p-f potential ----- 4.5978412 0 179.1782247 71.6719736 1 42.6195661 175.8965896 2 13.4135957 37.9136404 2 2.0950392 5 ----- d-f potential ----- 2.9705496 0 104.7682064 46.5239946 1 40.1930340 137.4078176 2 18.5050798 63.4945183 2 5.8051185 18.0998654 2 1.4583220 HF-ECP GEN 60 4 6 ----- g-ul potential ----- -60.0000000 1 685.5502931 -588.4980664 2 151.8080485 -199.7748820 2 38.0522099 -77.2365121 2 10.2057544 -14.6532596 2 3.4376287 -0.6762204 2 0.8997539 7 ----- s-g potential ----- 3.0000000 0 380.1096725 31.3395532 1 724.6234505 1251.6866138 2 281.4764603 700.8900106 2 89.3590988 266.0445845 2 22.9765773 465.0196155 2 3.6700035 -369.5404568 2 3.4703000 5 ----- p-g potential ----- 2.0000000 0 228.3135771 60.2776972 1 64.0878447 192.2174983 2 20.5139289 339.6460089 2 3.1643736 -266.1066543 2 2.9880924 5 ----- d-g potential ----- 3.0000000 0 143.7102399 54.6576760 1 63.1859170 217.5811427 2 32.0227449 125.1363084 2 10.7674922 37.6203195 2 3.1003260 5 ----- f-g potential ----- 4.0000000 0 85.0395853 49.6358393 1 41.8198820 178.4657222 2 19.6524967 82.0077173 2 6.0777120 6.3063943 2 1.4776693 TA-ECP GEN 60 4 6 ----- g-ul potential ----- -60.0000000 1 768.2267533 -629.7129313 2 173.5940218 -221.1750503 2 43.7042268 -83.4769683 2 11.6181319 -17.8370275 2 4.0314618 -0.8160609 2 1.0905378 7 ----- s-g potential ----- 3.0000000 0 365.4111559 33.9798985 1 697.1300915 1242.5776244 2 271.7810379 706.1663884 2 87.3074263 276.2464563 2 22.7492339 513.2283132 2 3.8680082 -412.9601916 2 3.6718891 5 ----- p-g potential ----- 2.0000000 0 228.2107367 61.8174163 1 62.6185462 194.4975479 2 19.6465670 307.8346671 2 3.3651559 -230.6346381 2 3.1497236 5 ----- d-g potential ----- 3.0000000 0 151.2755554 55.2670978 1 67.9794911 236.2957545 2 34.7474706 134.4755072 2 11.5656425 41.1401183 2 3.2930148 5 ----- f-g potential ----- 4.0000000 0 82.8368029 50.7533760 1 38.0719872 162.0312877 2 17.4547034 72.0619298 2 5.6785931 6.0009895 2 1.5814041 W-ECP GEN 60 4 6 ----- g-ul potential ----- -60.0000000 1 839.4489120 -664.1987920 2 192.8532482 -238.6143651 2 48.6651974 -88.4192407 2 12.9221727 -20.6062326 2 4.5748890 -0.9283792 2 1.2681796 7 ----- s-g potential ----- 3.0000000 0 313.4267518 39.1192967 1 699.3155462 1180.9692974 2 259.8923741 728.9564210 2 85.4999980 293.5591140 2 22.7635925 562.6731493 2 4.0764317 -457.3807185 2 3.8827162 5 ----- p-g potential ----- 2.0000000 0 224.3926424 63.8948393 1 61.6736931 205.8901837 2 19.1469043 312.1427153 2 3.5565710 -231.3961281 2 3.3263210 5 ----- d-g potential ----- 3.0000000 0 161.5278958 55.3315256 1 75.5814607 267.1976653 2 38.9115852 146.8485578 2 12.5426271 44.1055243 2 3.4615187 5 ----- f-g potential ----- 4.0000000 0 91.2102727 50.3065523 1 45.4152756 190.7363098 2 22.0452967 91.7605552 2 6.9810413 8.4247312 2 1.8380480 RE-ECP GEN 60 4 6 ----- g-ul potential ----- -0.1497104 1 1833.8143836 -1669.2555781 2 414.0589456 -346.6661129 2 59.0349540 -96.6684892 2 11.9177094 -11.0738567 2 3.6531764 -0.5798552 2 1.2764184 7 ----- s-g potential ----- 3.1497104 0 247.0023085 45.2969969 1 631.7195767 1116.4279585 2 249.2800441 793.6419065 2 84.2947315 318.2099193 2 23.0407912 586.3105025 2 4.2997111 -475.6904164 2 4.0974390 5 ----- p-g potential ----- 2.1497104 0 193.6897726 64.2295736 1 56.9308394 218.8504607 2 18.7227602 344.4189168 2 3.7340020 -260.4727267 2 3.5127483 5 ----- d-g potential ----- 3.1497104 0 126.2340824 46.5714868 1 80.7090826 304.3834595 2 42.5529714 157.1589652 2 13.4074494 48.5701211 2 3.6904228 5 ----- f-g potential ----- 3.9569610 0 112.7786459 52.3586781 1 56.7815968 236.0340824 2 28.5831966 116.5787266 2 8.5734158 11.1050530 2 2.0892721 OS-ECP GEN 60 4 5 ----- g-ul potential ----- -0.1537293 1 848.8743292 -1642.9695542 2 400.4640004 -336.7954567 2 58.0359466 -94.9839027 2 12.0454682 -10.3516218 2 3.4442512 6 ----- s-g potential ----- 3.1537293 0 216.2672249 25.9948233 1 343.8582098 859.4865756 2 136.0523606 380.1376504 2 35.0389457 242.7010666 2 4.4724452 -125.1753107 2 3.7675119 5 ----- p-g potential ----- 2.1537293 0 326.0600134 62.8684275 1 95.6330206 293.1322987 2 32.5261043 264.4648388 2 3.7699730 -172.6420314 2 3.3895859 5 ----- d-g potential ----- 3.1537293 0 131.0319929 45.3399200 1 89.2464903 335.8575032 2 46.3976980 166.3037457 2 14.1866053 49.0237825 2 3.7668843 5 ----- f-g potential ----- 3.9557982 0 134.7368148 51.9521957 1 73.8771318 314.2555866 2 38.1030425 147.1839894 2 10.5337695 13.9622947 2 2.3338246 IR-ECP GEN 60 4 5 ----- g-ul potential ----- -0.1578014 1 823.5880147 -1517.5270446 2 364.6613336 -316.5306529 2 55.7082801 -91.8880941 2 12.0464544 -9.2241773 2 3.5120610 6 ----- s-g potential ----- 3.1578014 0 188.0490770 26.8322577 1 340.4194712 800.4250007 2 128.2373673 369.4050683 2 33.8644961 242.4171899 2 4.7560005 -118.2173282 2 3.9649974 5 ----- p-g potential ----- 2.1578014 0 289.7291139 61.9678610 1 87.4633789 269.0581986 2 30.4363766 231.1654793 2 4.0553412 -133.6952667 2 3.5525341 5 ----- d-g potential ----- 3.1578014 0 136.4017106 45.9349803 1 95.0776925 359.0344668 2 49.2258410 176.4740119 2 15.0874145 54.5155286 2 4.0405764 5 ----- f-g potential ----- 3.9546197 0 127.3507908 52.9773655 1 66.2364374 274.8643383 2 34.4299229 137.2047338 2 10.1995721 14.8633305 2 2.5409702 PT-ECP GEN 60 4 5 ----- g-ul potential ----- -0.1619268 1 728.9394056 -1320.2873852 2 320.6567800 -298.3178135 2 52.8680174 -87.5837065 2 12.0280128 -8.1493274 2 3.5238913 6 ----- s-g potential ----- 2.7334218 0 409.4437358 59.7024329 1 274.5419231 891.4589550 2 127.5658570 368.4467656 2 32.9036631 238.0263090 2 5.0593880 -107.0556454 2 4.1506556 4 ----- p-g potential ----- 1.8878568 0 466.1728892 76.0138629 1 120.7888259 343.5511116 2 36.4118791 119.4911786 2 5.6985408 5 ----- d-g potential ----- 2.9343678 0 249.5650763 59.3306571 1 126.6678585 452.4445194 2 63.1430586 210.4769479 2 17.9059470 58.6254112 2 4.2239373 5 ----- f-g potential ----- 3.9534253 0 121.8158799 53.8555182 1 60.8757030 247.4305133 2 31.4767147 127.8187976 2 9.8811751 15.3772046 2 2.7319874 AU-ECP GEN 60 4 5 ----- g-ul potential ----- -60.0000000 1 622.6287956 -555.5292312 2 136.2843607 -168.0019785 2 33.1549781 -63.0399875 2 9.9894895 -4.2516681 2 3.0481312 6 ----- s-g potential ----- 3.0000000 0 194.7374304 38.6020880 1 351.5327447 864.8370727 2 122.3270402 374.9935520 2 32.0914617 289.7910100 2 5.2451812 -152.4532773 2 4.4916223 4 ----- p-g potential ----- 2.0000000 0 420.6158801 73.8885625 1 109.4417815 326.6729872 2 34.1714280 126.5814591 2 5.9879750 5 ----- d-g potential ----- 3.0000000 0 219.2666158 55.6793149 1 122.7297786 449.1987335 2 63.1063369 215.0269091 2 18.3684520 64.0840995 2 4.4972844 5 ----- f-g potential ----- 4.0000000 0 108.5506037 51.8065335 1 56.4795527 231.2183113 2 29.2069159 119.0047386 2 9.5440543 15.3424188 2 2.8965118 $END