/usr/share/nwchem/libraries/tzp-dkh is in nwchem-data 6.6+r27746-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 | # TZP-DKH EMSL Basis Set Exchange Library 6/9/14 1:07 PM
# Elements References
# -------- ----------
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe: F. E. Jorge, A. Canal Neto, G. G. Camiletti, and S. F. Machado, Contracted Gaussian basis sets for Douglas?Kroll?Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties, Journal of Chemical Physics 130, 064108 (2009).
# Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe: C. T. Campos and F. E. Jorge, Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations, Molecular Physics 111, 167 (2013).
#
basis "H_TZP-DKH" SPHERICAL
H S
34.87758369 0.0233625
5.23397281 0.1708758
1.18503342 0.8057615
H S
0.32833943 1.0000000
H S
0.11031918 1.0000000
H P
0.7188440 1.0000000
H P
0.3500000 1.0000000
H D
1.0750600 1.0000000
end
basis "He_TZP-DKH" SPHERICAL
He S
99.4613399 0.0267360
14.9507524 0.1941975
3.35324515 0.7790664
He S
0.89096786 1.0000000
He S
0.24892564 1.0000000
He P
3.28221999 1.0000000
He P
0.7917230 1.0000000
He D
1.88911999 1.0000000
end
basis "Li_TZP-DKH" SPHERICAL
Li S
2027.47420535 0.0007830
305.05639184 0.0056572
69.40582864 0.0288314
19.56145563 0.1106970
6.33475716 0.3059352
2.26781382 0.5480960
Li S
0.89243976 1.0000000
Li S
0.37919044 1.0000000
Li S
0.07654042 1.0000000
Li S
0.02858161 1.0000000
Li P
6.12819345 0.0091558
1.34557307 0.0517613
0.36143972 0.2115243
0.11777962 0.7275585
Li P
0.04435100 1.0000000
Li P
0.01784022 1.0000000
Li D
0.121468535 1.0000000
Li D
0.04980293 1.0000000
Li F
0.05461251 1.0000000
end
basis "Be_TZP-DKH" SPHERICAL
Be S
3912.17914788 0.0007855
590.27129138 0.0053852
134.84517744 0.0272129
38.15635575 0.1050641
12.3976811 0.3003659
4.44266338 0.5611862
Be S
1.75805118 1.0000000
Be S
0.75189041 1.0000000
Be S
0.17692111 1.0000000
Be S
0.06330857 1.0000000
Be P
13.52944849 0.0095351
3.05170146 0.0586074
0.86972775 0.2377129
0.29380258 0.6941444
Be P
0.11221497 1.0000000
Be P
0.04375479 1.0000000
Be D
0.1085183 1.0000000
Be D
0.3926000 1.0000000
Be F
0.2920900 1.0000000
end
basis "B_TZP-DKH" SPHERICAL
B S
5171.25825998 0.0008902
778.83149226 0.0059423
178.45473206 0.0294916
50.95595606 0.1105178
16.6676643 0.3087981
5.92018415 0.5443598
B S
2.39787337 1.0000000
B S
1.30416407 1.0000000
B S
0.2896449 1.0000000
B S
0.09686921 1.0000000
B P
22.07752591 0.0109506
5.01632409 0.0686799
1.47464931 0.2872442
0.50293562 0.6331250
B P
0.22030809 1.0000000
B P
0.08549193 1.0000000
B D
0.7077700 1.0000000
B D
0.2269140 1.0000000
B F
0.5324040 1.0000000
end
basis "C_TZP-DKH" SPHERICAL
C S
7615.0599911 0.0020534
1145.08684615 0.0130533
261.91952431 0.0643852
74.66834196 0.2434904
24.40551202 0.6770175
C S
8.68679013 0.5654885
3.23657623 0.4345114
C S
1.30179999 1.0000000
C S
0.52768873 1.0000000
C S
0.15694534 1.0000000
C P
34.50767936 0.0105595
7.91304441 0.0694749
2.36615458 0.2809656
0.81172425 0.6389997
C P
0.31228882 1.0000000
C P
0.11400266 1.0000000
C D
1.1540490 1.0000000
C D
0.3511286 1.0000000
C F
0.8193120 1.0000000
end
basis "N_TZP-DKH" SPHERICAL
N S
10259.65669438 0.0021856
1542.36864597 0.0133144
352.92239285 0.0649761
100.80632697 0.2436543
33.10725394 0.6758693
N S
11.88253928 0.5620126
4.46790829 0.4379873
N S
1.19676433 1.0000000
N S
0.63915992 1.0000000
N S
0.19744232 1.0000000
N P
49.11376009 0.0105197
11.32541037 0.0708665
3.42249686 0.2816615
1.1785157 0.6369520
N P
0.43449114 1.0000000
N P
0.15193747 1.0000000
N D
1.7291770 1.0000000
N D
0.5083460 1.0000000
N F
1.1635804 1.0000000
end
basis "O_TZP-DKH" SPHERICAL
O S
12870.84508387 0.0023837
1952.24777235 0.0137057
454.02969464 0.0650429
130.28372806 0.2437828
42.7927326 0.6750847
O S
15.44629006 0.5660187
5.87766148 0.4339812
O S
1.53426392 1.0000000
O S
0.81600697 1.0000000
O S
0.2601108 1.0000000
O P
63.35247031 0.0109150
14.66997581 0.0740203
4.46631945 0.2882587
1.53127988 0.6268059
O P
0.5440053 1.0000000
O P
0.1799847 1.0000000
O D
2.3901600 1.0000000
O D
0.6818330 1.0000000
O F
1.5109480 1.0000000
end
basis "F_TZP-DKH" SPHERICAL
F S
16736.04332217 0.0024626
2517.47266937 0.0137866
575.9521789 0.0657619
164.57735695 0.2447183
54.27385737 0.6732703
F S
19.67931067 0.5665443
7.49543072 0.4334556
F S
1.88568025 1.0000000
F S
0.97986789 1.0000000
F S
0.32385317 1.0000000
F P
80.49602312 0.0111473
18.6539934 0.0763886
5.70273743 0.2928197
1.95547755 0.6196442
F P
0.68295355 1.0000000
F P
0.22044626 1.0000000
F D
3.18146999 1.0000000
F D
0.8903242 1.0000000
F F
1.99355999 1.0000000
end
basis "Ne_TZP-DKH" SPHERICAL
Ne S
21250.97587273 0.0025962
3196.05873935 0.0138996
731.88070941 0.0652422
209.23827464 0.2427679
68.88165241 0.6754939
Ne S
24.87591417 0.5633104
9.4238370 0.4366895
Ne S
2.34631312 1.0000000
Ne S
1.19871952 1.0000000
Ne S
0.39905375 1.0000000
Ne P
99.44983978 0.0114016
23.1005548 0.0783694
7.09608648 0.2960059
2.4372660 0.6142230
Ne P
0.84289049 1.0000000
Ne P
0.2677861 1.0000000
Ne D
4.0917000 1.0000000
Ne D
1.1295300 1.0000000
Ne F
2.60614994 1.0000000
end
basis "Na_TZP-DKH" SPHERICAL
Na S
46910.10147426 0.0028260
7291.75859272 0.0124703
1718.48615212 0.0540846
486.97431849 0.2154032
153.75560971 0.7152155
Na S
2.55257801 0.4100141
0.97487933 0.5899858
Na S
53.40539255 1.0000000
Na S
20.47969926 1.0000000
Na S
8.21230427 1.0000000
Na S
0.38623451 1.0000000
Na S
0.06592569 1.0000000
Na S
0.02575331 1.0000000
Na P
229.39834725 -0.0023313
56.79793674 -0.0156585
19.04910274 -0.0645043
6.96028206 -0.1958078
2.61593085 -0.3524019
0.98316335 -0.3692958
Na P
0.36950907 1.0000000
Na P
0.13887514 1.0000000
Na P
0.05219440 1.0000000
Na P
0.01961658 1.0000000
Na D
0.1404500 1.0000000
Na D
0.0300040 1.0000000
Na F
0.1413500 1.0000000
end
basis "Mg_TZP-DKH" SPHERICAL
Mg S
55205.89651437 0.0035315
8794.40867233 0.0148400
2064.30589033 0.0632629
610.28662223 0.2224840
208.80576404 0.6958813
Mg S
3.17030291 0.4101809
1.20799912 0.5898190
Mg S
73.57500419 1.0000000
Mg S
27.15484646 1.0000000
Mg S
10.42300329 1.0000000
Mg S
0.49182585 1.0000000
Mg S
0.15228159 1.0000000
Mg S
0.05296776 1.0000000
Mg P
251.65039296 0.0025967
68.19093282 0.0150887
22.91892841 0.0681018
8.04390837 0.2141546
2.90724837 0.3743888
1.08098933 0.3256692
Mg P
0.40250592 1.0000000
Mg P
0.1871165 1.0000000
Mg P
0.07096954 1.0000000
Mg P
0.02820227 1.0000000
Mg D
0.0643323 1.0000000
Mg D
0.1940100 1.0000000
Mg F
0.1538100 1.0000000
end
basis "Al_TZP-DKH" SPHERICAL
Al S
57132.22963598 0.0039425
9063.64438492 0.0162796
2263.95575717 0.0610214
692.94898317 0.2215511
231.00443137 0.6972052
Al S
4.03213935 0.3907058
1.64510071 0.6092941
Al S
83.58006097 1.0000000
Al S
32.02815603 1.0000000
Al S
12.5667152 1.0000000
Al S
0.73792944 1.0000000
Al S
0.21471657 1.0000000
Al S
0.07346639 1.0000000
Al P
531.61492956 0.0013248
126.26091718 0.0102187
39.68444153 0.0508284
14.23986945 0.1700874
5.53289991 0.3486830
2.24017199 0.4188574
Al P
0.9296326 1.0000000
Al P
0.32905366 1.0000000
Al P
0.12452688 1.0000000
Al P
0.04497926 1.0000000
Al D
0.33354002 1.0000000
Al D
0.1191200 1.0000000
Al F
0.2799440 1.0000000
end
basis "Si_TZP-DKH" SPHERICAL
Si S
90425.63194729 0.0036641
13923.4981189 0.0147030
3272.10058588 0.0579494
941.40996064 0.2197223
304.95812555 0.7039610
Si S
5.20046278 0.3492738
2.23311879 0.6507261
Si S
109.34856241 1.0000000
Si S
41.38106607 1.0000000
Si S
15.91806817 1.0000000
Si S
1.0044599 1.0000000
Si S
0.29730731 1.0000000
Si S
0.10188298 1.0000000
Si P
514.37681176 0.0017661
140.2051930 0.0106318
47.48042551 0.0497499
17.58334578 0.1655869
6.9619908 0.3461814
2.86320541 0.4260837
Si P
1.20986159 1.0000000
Si P
0.46011558 1.0000000
Si P
0.17324322 1.0000000
Si P
0.0631557 1.0000000
Si D
0.1620190 1.0000000
Si D
0.4605976 1.0000000
Si F
0.3749920 1.0000000
end
basis "P_TZP-DKH" SPHERICAL
P S
105893.2073792 0.0040973
16320.82641806 0.0159271
3893.86142814 0.0597172
1144.86989448 0.2176006
375.27561109 0.7026576
P S
6.21597163 -0.5893428
2.7094359 -0.4106571
P S
133.22484399 1.0000000
P S
49.70707715 1.0000000
P S
19.0165987 1.0000000
P S
1.94617654 1.0000000
P S
0.36434903 1.0000000
P S
0.13790009 1.0000000
P P
653.90840732 0.0016183
167.62588955 0.0107604
55.45135875 0.0508036
20.55820884 0.1676842
8.19725119 0.3487954
3.41519163 0.4203379
P P
1.47928869 1.0000000
P P
0.6028825 1.0000000
P P
0.22679656 1.0000000
P P
0.08312664 1.0000000
P D
0.2144150 1.0000000
P D
0.6183750 1.0000000
P F
0.4862304 1.0000000
end
basis "S_TZP-DKH" SPHERICAL
S S
131334.98114592 0.0045222
20181.90041917 0.0170834
4835.70463137 0.0613800
1439.7381539 0.2163513
476.15426264 0.7006628
S S
3.37495581 -0.6416942
1.51749916 -0.3583057
S S
168.68252004 1.0000000
S S
62.92253974 1.0000000
S S
24.33329987 1.0000000
S S
6.86573753 1.0000000
S S
0.44651463 1.0000000
S S
0.16174242 1.0000000
S P
754.1523594 0.0016298
193.63344693 0.0107176
64.14106193 0.0507981
23.75714449 0.1689232
9.45234322 0.3528926
3.93996824 0.4150384
S P
1.72080555 1.0000000
S P
0.77076298 1.0000000
S P
0.28737379 1.0000000
S P
0.1011323 1.0000000
S D
0.2648390 1.0000000
S D
0.7813370 1.0000000
S F
0.5837900 1.0000000
end
basis "Cl_TZP-DKH" SPHERICAL
Cl S
181678.82698244 0.0042914
27435.27709666 0.0160338
6322.37997866 0.0586975
1795.44303926 0.2141558
575.0790025 0.7068212
Cl S
4.08968894 -0.6325784
1.84597271 -0.3674215
Cl S
201.17812871 1.0000000
Cl S
74.61037542 1.0000000
Cl S
28.63265512 1.0000000
Cl S
8.23556833 1.0000000
Cl S
0.54888997 1.0000000
Cl S
0.19788882 1.0000000
Cl P
859.87676601 0.0016621
218.96050941 0.0109967
72.36853323 0.0519914
26.91710141 0.1711570
10.77497489 0.3550123
4.5232396 0.4091802
Cl P
1.9871673 1.0000000
Cl P
0.90649824 1.0000000
Cl P
0.33862386 1.0000000
Cl P
0.1192500 1.0000000
Cl D
0.32573949 1.0000000
Cl D
0.9751542 1.0000000
Cl F
0.72996999 1.0000000
end
basis "Ar_TZP-DKH" SPHERICAL
Ar S
163430.88636138 0.0055979
24462.98316426 0.0210633
5847.3915545 0.0713189
1838.33954786 0.2210048
646.47797239 0.6810149
Ar S
233.37419769 0.3557513
87.35339236 0.6442486
Ar S
35.25747909 1.0000000
Ar S
14.90945611 1.0000000
Ar S
5.16577808 1.0000000
Ar S
2.13251221 1.0000000
Ar S
0.66446873 1.0000000
Ar S
0.23088302 1.0000000
Ar P
1434.65644528 0.0010121
344.67516841 0.0071471
111.24392588 0.0365960
39.84545454 0.1410979
15.22684292 0.3487092
6.12548056 0.4654374
Ar P
2.61266778 1.0000000
Ar P
1.09059943 1.0000000
Ar P
0.40193082 1.0000000
Ar P
0.14113163 1.0000000
Ar D
0.3931550 1.0000000
Ar D
1.1910940 1.0000000
Ar F
0.90998994 1.0000000
end
basis "K_TZP-DKH" SPHERICAL
K S
428242.30424475 0.0008807
65580.15994019 0.0028805
15724.19413173 0.0088176
4872.57135995 0.0257206
1690.37044379 0.0803021
598.80075308 0.2501246
218.82354539 0.6312735
K S
4.63827453 -0.7740635
2.08136315 -0.2259364
K S
84.45415215 1.0000000
K S
34.00275517 1.0000000
K S
10.41692419 1.0000000
K S
0.74500339 1.0000000
K S
0.28931658 1.0000000
K S
0.01510794 1.0000000
K S
0.03508468 1.0000000
K P
2570.2521092 0.0019666
642.6099370 0.0119790
222.4540569 0.0555607
85.30416109 0.2243170
34.01212437 0.7061766
K P
14.08906645 0.4629581
6.05154655 0.5370418
K P
1.10953771 0.5278017
0.4515954 0.3494904
0.17668488 0.1227078
K P
2.67407506 1.0000000
K P
1.0769830 1.0000000
K P
0.0375710 1.0000000
K D
0.57805998 1.0000000
K D
0.0919200 1.0000000
K F
0.4513650 1.0000000
end
basis "Ca_TZP-DKH" SPHERICAL
Ca S
502156.43635907 0.0009455
77161.57170187 0.0030344
18494.2633657 0.0091438
5704.10665829 0.0263247
1983.41527239 0.0801815
709.03282348 0.2467734
260.34379921 0.6335963
Ca S
5.6374806 0.7272656
2.61572246 0.2727343
Ca S
100.13007953 1.0000000
Ca S
39.92937639 1.0000000
Ca S
12.24168235 1.0000000
Ca S
0.9133347 1.0000000
Ca S
0.37450407 1.0000000
Ca S
0.06817094 1.0000000
Ca S
0.02739488 1.0000000
Ca P
3357.47196305 0.0004275
824.07694278 0.0025992
283.71829232 0.0118579
111.35681721 0.0462027
45.58875729 0.1486961
19.24822394 0.3354278
8.34838921 0.4547885
Ca P
0.61370115 0.7256417
0.24079998 0.2743582
Ca P
3.71552342 1.0000000
Ca P
1.4938680 1.0000000
Ca P
0.0660000 1.0000000
Ca P
0.0235000 1.0000000
Ca D
3.4694000 1.0000000
Ca D
0.7173000 1.0000000
Ca D
0.15552959 1.0000000
Ca D
0.07339198 1.0000000
Ca F
0.12801489 1.0000000
end
basis "Sc_TZP-DKH" SPHERICAL
Sc S
605916.5255656 0.0009744
92019.5154601 0.0031061
22175.41439313 0.0089874
6936.89645039 0.0250664
2401.91423272 0.0772423
843.00307187 0.2432570
304.1681387 0.6413661
Sc S
6.44408249 0.7196108
3.00072913 0.2803891
Sc S
115.31901425 1.0000000
Sc S
45.46057506 1.0000000
Sc S
13.81085805 1.0000000
Sc S
1.06543674 1.0000000
Sc S
0.43727328 1.0000000
Sc S
0.07749891 1.0000000
Sc S
0.03042401 1.0000000
Sc P
2720.38790516 0.0024377
674.78077209 0.0148323
234.86636943 0.0651205
93.73261226 0.2359251
39.24722635 0.6816841
Sc P
16.90317148 0.4747126
7.49344569 0.5252873
Sc P
1.46959989 0.4445393
0.62560248 0.4374617
0.25120559 0.1179988
Sc P
3.38297427 1.0000000
Sc P
1.2961925 1.0000000
Sc P
0.12122172 1.0000000
Sc D
28.68381257 0.0192906
7.99563996 0.1063905
2.71957237 0.3217269
0.99291023 0.5525919
Sc D
0.35646045 1.0000000
Sc D
0.11815477 1.0000000
Sc F
2.8030000 1.0000000
Sc F
0.78668857 1.0000000
Sc G
0.25087235 1.0000000
end
basis "Ti_TZP-DKH" SPHERICAL
Ti S
646272.54553265 0.0010200
97343.3308770 0.0032880
22968.17268697 0.0096492
7176.04654679 0.0260294
2544.45710412 0.0772139
902.16205812 0.2435044
325.14411596 0.6392948
Ti S
6.64956473 0.7870712
2.98094682 0.2129287
Ti S
123.23033275 1.0000000
Ti S
48.7107942 1.0000000
Ti S
14.66061377 1.0000000
Ti S
1.14241496 1.0000000
Ti S
0.46857899 1.0000000
Ti S
0.0906186 1.0000000
Ti S
0.03445845 1.0000000
Ti P
3248.36091157 0.0024376
816.32685098 0.0139587
289.50230702 0.0596981
115.61204698 0.2255867
47.48969917 0.6983185
Ti P
20.02919803 0.4648973
8.72643217 0.5351026
Ti P
1.67787534 0.4393253
0.71101331 0.4392205
0.28476984 0.1214540
Ti P
3.88827249 1.0000000
Ti P
0.52792995 1.0000000
Ti P
0.08493546 1.0000000
Ti D
35.56176533 0.0181232
10.01786172 0.1034644
3.43558914 0.3205260
1.26885915 0.5578863
Ti D
0.46038122 1.0000000
Ti D
0.15351032 1.0000000
Ti F
1.31180586 1.0000000
Ti F
0.28660164 1.0000000
Ti G
0.41782879 1.0000000
end
basis "V_TZP-DKH" SPHERICAL
V S
382796.5443753 0.0084747
59594.4486003 0.0270600
14466.99258819 0.0824360
4581.00102074 0.2267519
1658.33170955 0.6552772
V S
612.5470466 0.3115965
231.90521916 0.6884034
V S
93.04133845 0.6834104
39.58972598 0.3165895
V S
1.85860318 0.3217281
0.89729298 0.6782718
V S
13.65265007 1.0000000
V S
5.81532637 1.0000000
V S
0.39449284 1.0000000
V S
0.10161519 1.0000000
V S
0.03690766 1.0000000
V P
3273.03183542 0.0026798
808.43188145 0.0158803
283.72213742 0.0667138
115.75624011 0.2343637
49.08382545 0.6803622
V P
21.18405615 0.4778736
9.39221356 0.5221263
V P
1.86413842 0.4241129
0.79866128 0.4471729
0.32150583 0.1287141
V P
4.23078847 1.0000000
V P
0.10355646 1.0000000
V P
0.03402692 1.0000000
V D
41.34893968 0.0179316
11.71269791 0.1041043
4.04341124 0.3226247
1.5052845 0.5553393
V D
0.55113758 1.0000000
V D
0.1852745 1.0000000
V F
1.83294725 1.0000000
V F
0.4100393 1.0000000
V G
0.6523293 1.0000000
end
basis "Cr_TZP-DKH" SPHERICAL
Cr S
371840.83425175 -0.0096352
57760.41387925 -0.0294735
14203.9954176 -0.0883625
4651.38191013 -0.2289678
1742.02500652 -0.6435607
Cr S
653.32356524 0.3137038
249.17881444 0.6862961
Cr S
100.48777042 0.6867500
42.94066869 0.3132499
Cr S
2.03695593 0.3489502
0.96661184 0.6510497
Cr S
14.94012939 1.0000000
Cr S
6.38335649 1.0000000
Cr S
0.41745662 1.0000000
Cr S
0.09752435 1.0000000
Cr S
0.0355168 1.0000000
Cr P
3394.79326344 0.0027650
841.97565606 0.0160526
295.6383339 0.0677094
120.04772453 0.2366935
50.82984032 0.6767794
Cr P
21.9956769 0.4907923
9.78856316 0.5092076
Cr P
1.94928403 0.4519898
0.83286577 0.4312156
0.33109419 0.1167945
Cr P
4.38095143 1.0000000
Cr P
0.57849859 1.0000000
Cr P
0.1011135 1.0000000
Cr D
40.30032527 0.0208571
11.34339345 0.1167742
3.89821928 0.3357062
1.41772019 0.5266624
Cr D
0.49405207 1.0000000
Cr D
0.15425405 1.0000000
Cr F
2.45712691 1.0000000
Cr F
0.5893074 1.0000000
Cr G
1.65808166 1.0000000
end
basis "Mn_TZP-DKH" SPHERICAL
Mn S
429540.06806178 0.0027002
66091.05492852 0.0095178
15878.41303349 0.0278995
4876.21751062 0.0817197
1706.44219392 0.2340750
627.71058573 0.6440876
Mn S
94.79049527 0.7637523
39.56789996 0.2362476
Mn S
2.07437417 0.4400398
0.90153184 0.5599601
Mn S
238.54978944 1.0000000
Mn S
14.13947137 1.0000000
Mn S
6.06826747 1.0000000
Mn S
0.34113166 1.0000000
Mn S
0.14381634 1.0000000
Mn S
0.04484853 1.0000000
Mn P
4166.05249105 0.0025441
1046.24233843 0.0139786
365.34448672 0.0613075
143.76758603 0.2313211
59.25695741 0.6908486
Mn P
25.29265048 0.4824945
11.15359383 0.5175054
Mn P
2.1838059 0.4910616
0.93649893 0.4572416
0.3858669 0.0516967
Mn P
4.93531643 1.0000000
Mn P
0.40673693 1.0000000
Mn P
0.1286669 1.0000000
Mn D
50.20195531 0.0382155
15.12550375 0.0764751
5.41876842 0.2690293
1.90612247 0.6162800
Mn D
0.72104244 1.0000000
Mn D
0.57896503 1.0000000
Mn F
5.12596497 1.0000000
Mn F
1.13004203 1.0000000
Mn G
1.78996503 1.0000000
end
basis "Fe_TZP-DKH" SPHERICAL
Fe S
489363.91999756 0.0030585
76936.88249538 0.0091433
19111.87896905 0.0269235
5953.14711781 0.0759663
2026.23124631 0.2328575
720.41679911 0.6520506
Fe S
109.11058782 0.7224607
46.72162464 0.2775392
Fe S
2.44747866 0.3809404
1.1660482 0.6190595
Fe S
270.92857792 1.0000000
Fe S
17.32120133 1.0000000
Fe S
7.50518249 1.0000000
Fe S
0.53243004 1.0000000
Fe S
0.11921823 1.0000000
Fe S
0.04225089 1.0000000
Fe P
4524.59978956 0.0025908
1117.10671951 0.0145309
383.18041997 0.0647179
150.91292643 0.2368595
63.20731062 0.6813006
Fe P
27.51598778 0.4837345
12.38754653 0.5162654
Fe P
2.50956697 0.4902485
1.07890467 0.4747177
0.43388971 0.0350337
Fe P
5.64019838 1.0000000
Fe P
0.8195210 1.0000000
Fe P
0.42475725 1.0000000
Fe D
57.37689087 0.0186728
16.5000892 0.1094061
5.79890555 0.3298519
2.17706897 0.5420691
Fe D
0.79292368 1.0000000
Fe D
0.26063792 1.0000000
Fe F
3.44034529 1.0000000
Fe F
0.84589748 1.0000000
Fe G
2.25265017 1.0000000
end
basis "Co_TZP-DKH" SPHERICAL
Co S
515660.56296198 0.0029128
79136.68588209 0.0090894
18893.17807046 0.0276621
5666.9486778 0.0807736
1915.33483556 0.2395775
692.58658589 0.6399843
Co S
108.30104845 0.7568945
46.24415274 0.2431054
Co S
2.49666399 0.6190117
1.04782429 0.3809882
Co S
265.6946591 1.0000000
Co S
18.13712769 1.0000000
Co S
7.85291973 1.0000000
Co S
0.92129386 1.0000000
Co S
0.20269592 1.0000000
Co S
0.05000013 1.0000000
Co P
5153.06513449 0.0024145
1263.81410825 0.0146260
426.49003119 0.0631535
165.78016797 0.2395904
69.31151396 0.6802154
Co P
30.26348395 0.4838781
13.63305677 0.5161218
Co P
2.7557468 0.4611668
1.18735239 0.4207376
0.47816165 0.1180955
Co P
6.17761123 1.0000000
Co P
0.31340765 1.0000000
Co P
0.12716165 1.0000000
Co D
63.6666883 0.0191282
18.56102053 0.1103792
6.63913369 0.3284895
2.5331891 0.5420029
Co D
0.93187834 1.0000000
Co D
0.30592586 1.0000000
Co F
3.93382585 1.0000000
Co F
0.96271584 1.0000000
Co G
2.4421237 1.0000000
end
basis "Ni_TZP-DKH" SPHERICAL
Ni S
373105.93515555 0.0042652
59462.29397186 0.0128287
15372.00196534 0.0353775
5197.42804044 0.0876421
2009.65356806 0.2300029
770.61858677 0.6298833
Ni S
116.59982958 0.7783849
47.93114813 0.2216150
Ni S
2.87511599 0.4240095
1.23408675 0.5759904
Ni S
294.46332193 1.0000000
Ni S
18.39222261 1.0000000
Ni S
7.89683314 1.0000000
Ni S
0.50522737 1.0000000
Ni S
0.14887195 1.0000000
Ni S
0.05021283 1.0000000
Ni P
4816.62180566 0.0032250
1203.67523284 0.0170830
430.57602654 0.0678925
178.46092103 0.2326100
76.37589921 0.6791891
Ni P
33.20021885 0.4818959
14.81701297 0.5181040
Ni P
2.98032196 0.3482470
1.29229106 0.3357839
0.52229171 0.3159689
Ni P
6.62308548 1.0000000
Ni P
0.51697971 1.0000000
Ni P
0.13229171 1.0000000
Ni D
72.04700293 0.0182710
20.2359781 0.1165379
6.93843531 0.3511788
2.64335261 0.5140122
Ni D
1.0917288 1.0000000
Ni D
0.42501219 1.0000000
Ni F
4.53550658 1.0000000
Ni F
1.12300849 1.0000000
Ni G
2.88175814 1.0000000
end
basis "Cu_TZP-DKH" SPHERICAL
Cu S
514669.00652938 0.0034482
80118.78677097 0.0104881
19651.16415339 0.0302909
6138.22262671 0.0833264
2144.26659637 0.2384455
784.58098632 0.6340007
Cu S
122.27577734 -0.7748952
51.72737096 -0.2251047
Cu S
3.15166869 0.4074839
1.44088933 0.5925160
Cu S
301.01834491 1.0000000
Cu S
21.04214566 1.0000000
Cu S
9.27995286 1.0000000
Cu S
0.62462574 1.0000000
Cu S
0.11348979 1.0000000
Cu S
0.03941851 1.0000000
Cu P
5815.43818214 0.0026722
1428.1485126 0.0143985
483.76133521 0.0647293
188.24449511 0.2387081
78.57208428 0.6794918
Cu P
34.30720509 0.4953678
15.51857462 0.5046321
Cu P
3.15455527 0.4233957
1.34968484 0.3952448
0.53361631 0.1813594
Cu P
7.05295772 1.0000000
Cu P
0.51818426 1.0000000
Cu P
0.13161631 1.0000000
Cu D
67.4683495 0.0217539
19.40941207 0.1239550
6.83244583 0.3439887
2.5180828 0.5103023
Cu D
0.87575787 1.0000000
Cu D
0.26512479 1.0000000
Cu F
5.24160474 1.0000000
Cu F
1.31383979 1.0000000
Cu G
3.82922469 1.0000000
end
basis "Zn_TZP-DKH" SPHERICAL
Zn S
632269.42234494 0.0032296
97330.39213669 0.0098450
23229.36397788 0.0290397
6954.81046053 0.0828737
2345.15364221 0.2400656
845.83553843 0.6349460
Zn S
131.33289185 0.7756313
55.53933652 0.2243686
Zn S
3.26289021 -0.4437285
1.48120849 -0.5562714
Zn S
323.52764293 1.0000000
Zn S
22.53801532 1.0000000
Zn S
9.93529165 1.0000000
Zn S
0.66767333 1.0000000
Zn S
0.1491595 1.0000000
Zn S
0.05038198 1.0000000
Zn P
7605.80726948 0.0027511
1880.87976786 0.0138553
644.74368016 0.0599172
252.82500109 0.2283123
105.07693481 0.6951638
Zn P
45.4277273 0.4541187
20.31898926 0.5458812
Zn P
4.00257206 0.4155701
1.68190398 0.4476348
0.66116514 0.1367949
Zn P
9.28757291 1.0000000
Zn P
0.15416514 1.0000000
Zn P
0.04296514 1.0000000
Zn D
81.07284805 0.0197361
23.52503027 0.1162892
8.37197053 0.3379657
3.1540487 0.5260089
Zn D
1.1394891 1.0000000
Zn D
0.36653517 1.0000000
Zn F
6.01613512 1.0000000
Zn F
1.54356517 1.0000000
Zn G
4.4096349 1.0000000
end
basis "Ga_TZP-DKH" SPHERICAL
Ga S
1102887.70666042 0.0016175
170974.0717133 0.0047364
42016.06290563 0.0124180
13337.16526367 0.0314395
4691.67551291 0.0867153
1680.66430812 0.2503737
620.48404958 0.6126993
Ga S
14.18696919 0.8343308
6.2018460 0.1656691
Ga S
241.03180584 1.0000000
Ga S
97.56478545 1.0000000
Ga S
30.85759314 1.0000000
Ga S
2.63208419 1.0000000
Ga S
1.09317366 1.0000000
Ga S
0.20365719 1.0000000
Ga S
0.07224917 1.0000000
Ga P
7740.51474845 0.0038029
2034.6007595 0.0154532
836.42878494 0.0463277
354.15721189 0.1981851
139.00226887 0.7362310
Ga P
55.91296562 0.4276199
23.50780499 0.5723800
Ga P
4.19882541 0.4556397
1.72625524 0.4359245
0.69312138 0.1084357
Ga P
10.23138041 1.0000000
Ga P
0.18144312 1.0000000
Ga P
0.05386066 1.0000000
Ga D
103.71281366 0.0161197
30.01872205 0.1028721
10.64661425 0.3275636
4.04022357 0.5534445
Ga D
1.48916029 1.0000000
Ga D
0.49809605 1.0000000
Ga F
7.04909596 1.0000000
Ga F
1.87567603 1.0000000
Ga G
5.07201575 1.0000000
end
basis "Ge_TZP-DKH" SPHERICAL
Ge S
1401429.17054334 0.0016996
218412.57389231 0.0048899
53747.55035209 0.0125684
17054.27506939 0.0310678
6037.72486321 0.0829555
2165.81977184 0.2408315
787.81226270 0.6259868
Ge S
17.83982031 0.7212388
8.34041086 0.2787611
Ge S
297.57998503 1.0000000
Ge S
116.56487083 1.0000000
Ge S
36.74739134 1.0000000
Ge S
3.10890301 1.0000000
Ge S
1.29166443 1.0000000
Ge S
0.25684439 1.0000000
Ge S
0.09315123 1.0000000
Ge P
7745.96880155 0.0007103
1978.69652784 0.0032449
698.74045757 0.0138416
268.69593788 0.0555884
106.56884189 0.1798012
44.03015572 0.3718838
18.94641267 0.3749293
Ge P
3.51145972 -0.5852097
1.49539604 -0.4147902
Ge P
7.99860913 1.0000000
Ge P
0.54986175 1.0000000
Ge P
0.19763607 1.0000000
Ge P
0.06695373 1.0000000
Ge D
116.40740836 0.0156884
33.85135964 0.1011206
12.09879241 0.3256936
4.65158978 0.5574973
Ge D
1.75619118 1.0000000
Ge D
0.60958492 1.0000000
Ge F
7.89378482 1.0000000
Ge F
2.1262849 1.0000000
Ge G
5.83168488 1.0000000
end
basis "As_TZP-DKH" SPHERICAL
As S
1620090.77430984 0.0047756
253883.03785313 0.0134386
61960.80113637 0.0354076
19301.82545774 0.0864659
6845.06109429 0.2232122
2489.5656297 0.6366999
As S
907.78913473 0.3415429
340.9711903 0.6584570
As S
22.04553688 -0.6152288
10.1678734 -0.3847711
As S
133.08269345 1.0000000
As S
45.43145026 1.0000000
As S
3.56034848 1.0000000
As S
1.49612889 1.0000000
As S
0.31147788 1.0000000
As S
0.11481262 1.0000000
As P
8404.77216574 0.0007275
2145.26430812 0.0032539
763.94406154 0.0134550
297.03453437 0.0534313
118.37967159 0.1742491
49.00745021 0.3689066
21.13109555 0.3859765
As P
3.97055501 -0.5796589
1.69738079 -0.4203410
As P
9.03213766 1.0000000
As P
0.61430936 1.0000000
As P
0.23723063 1.0000000
As P
0.08411413 1.0000000
As D
133.38455994 0.0147019
38.87139406 0.0970492
13.94346919 0.3215601
5.40455892 0.5666887
As D
2.07293388 1.0000000
As D
0.73614276 1.0000000
As F
8.9493600 1.0000000
As F
2.45826995 1.0000000
As G
6.66377991 1.0000000
end
basis "Se_TZP-DKH" SPHERICAL
Se S
1685431.27012521 0.0019200
266562.34630843 0.0053241
65582.07818753 0.0139092
20465.14624585 0.0336025
7323.16994588 0.0846981
2704.24392067 0.2355612
993.08738388 0.6249847
Se S
24.55339156 0.6244228
11.22750778 0.3755771
Se S
373.11567865 1.0000000
Se S
145.63559041 1.0000000
Se S
51.37631704 1.0000000
Se S
3.89979257 1.0000000
Se S
1.66659814 1.0000000
Se S
0.37133202 1.0000000
Se S
0.13749933 1.0000000
Se P
8846.6360627 0.0007596
2264.47556538 0.0033343
806.31901855 0.0137505
313.10698513 0.0544061
124.80120211 0.1765343
51.74110702 0.3701830
22.35933682 0.3810318
Se P
4.22415016 -0.5892458
1.8305453 -0.4107541
Se P
9.54625228 1.0000000
Se P
0.65874681 1.0000000
Se P
0.25855726 1.0000000
Se P
0.09165027 1.0000000
Se D
152.15432734 0.0137964
44.42146636 0.0931284
15.98963157 0.3170939
6.24229525 0.5759812
Se D
2.42536692 1.0000000
Se D
0.87698775 1.0000000
Se F
9.93558771 1.0000000
Se F
2.77256768 1.0000000
Se G
7.47528684 1.0000000
end
basis "Br_TZP-DKH" SPHERICAL
Br S
1891721.28453019 0.0019998
299876.69022932 0.0055058
73577.47723328 0.0143340
22821.38425143 0.0343970
8196.66148892 0.0844542
3042.20569848 0.2335931
1114.04711267 0.6257158
Br S
27.88308617 -0.5952086
12.56697986 -0.4047913
Br S
416.79690877 1.0000000
Br S
162.83699705 1.0000000
Br S
60.95282138 1.0000000
Br S
4.29335357 1.0000000
Br S
1.86285469 1.0000000
Br S
0.43306174 1.0000000
Br S
0.1612887 1.0000000
Br P
9319.75302208 0.0007979
2376.91773965 0.0034677
850.05093709 0.0139712
333.27682069 0.0543097
133.67709985 0.1755638
55.61145698 0.3693407
24.09110501 0.3825488
Br P
4.59144998 -0.5931901
2.01522298 -0.4068098
Br P
10.32325402 1.0000000
Br P
0.74175022 1.0000000
Br P
0.29419421 1.0000000
Br P
0.10541093 1.0000000
Br D
168.94701922 0.0133602
49.42559982 0.0911855
17.8625704 0.3148117
7.02094166 0.5806425
Br D
2.76152556 1.0000000
Br D
1.0146000 1.0000000
Br F
10.92125998 1.0000000
Br F
3.0839599 1.0000000
Br G
8.36545878 1.0000000
end
basis "Kr_TZP-DKH" SPHERICAL
Kr S
2022523.35400365 0.0020918
321581.18640634 0.0057746
78794.86535957 0.0147737
24367.24826888 0.0358206
8772.54852994 0.0853311
3279.34210313 0.2340001
1206.82451016 0.6222077
Kr S
30.60063891 -0.5806112
13.71423656 -0.4193887
Kr S
452.99814489 1.0000000
Kr S
177.85360115 1.0000000
Kr S
68.90077488 1.0000000
Kr S
4.66990153 1.0000000
Kr S
2.05586155 1.0000000
Kr S
0.49911816 1.0000000
Kr S
0.18661016 1.0000000
Kr P
9855.05799761 0.0008341
2508.11351375 0.0035736
901.31751148 0.0140686
356.87438047 0.0537648
144.01862941 0.1735307
60.11769133 0.3678017
26.11649011 0.3864259
Kr P
5.03265059 -0.5937517
2.2314183 -0.4062482
Kr P
11.26568877 1.0000000
Kr P
0.8376353 1.0000000
Kr P
0.33526405 1.0000000
Kr P
0.12144298 1.0000000
Kr D
189.71163634 0.0126627
55.50837565 0.0880890
20.09178924 0.3112054
7.92942308 0.5880428
Kr D
3.1451067 1.0000000
Kr D
1.16837555 1.0000000
Kr F
11.89747553 1.0000000
Kr F
3.39377546 1.0000000
Kr G
9.31937391 1.0000000
end
basis "Rb_TZP-DKH" SPHERICAL
Rb S
3739746.25060054 0.0012369
577563.02778853 0.0034382
139835.54976157 0.0086039
43084.3825577 0.0199164
15426.57773886 0.0449441
6199.15697858 0.0992376
2579.69748769 0.2444438
1047.93768913 0.5781790
Rb S
181.6181516 0.7981082
77.13409799 0.2018917
Rb S
36.5460272 0.4948519
17.59772125 0.5051480
Rb S
8.43711814 -0.0220757
4.19933738 -0.6382406
2.08598299 -0.3396835
Rb S
428.62269126 1.0000000
Rb S
0.80784511 1.0000000
Rb S
0.40392907 1.0000000
Rb S
0.1933064 1.0000000
Rb S
0.02453644 1.0000000
Rb P
18263.34077532 0.0004219
4376.45136895 0.0017838
1530.21368441 0.0065207
636.90362256 0.0224716
268.96109305 0.0783042
114.28545366 0.2156036
50.03178296 0.3738392
22.63971584 0.3010545
Rb P
4.59261339 -0.6230556
2.13332672 -0.3769443
Rb P
0.87560981 0.4133152
0.36688434 0.5866847
Rb P
10.01200025 1.0000000
Rb P
0.14550725 1.0000000
Rb P
0.0632145845 1.0000000
Rb P
0.019539569 1.0000000
Rb D
126.33778704 0.0174056
36.70963339 0.1029847
13.04469742 0.2837758
4.83259033 0.3903253
1.70567407 0.2055084
Rb D
0.41209482 1.0000000
Rb D
0.06849964 1.0000000
Rb F
0.07757084 1.0000000
end
basis "Sr_TZP-DKH" SPHERICAL
Sr S
3972749.1575594 0.0014475
629387.57724649 0.0038196
160641.02639354 0.0089782
54133.10173970 0.0178771
20774.61892731 0.0406596
8169.67344831 0.0968945
3215.36713876 0.2479590
1277.89996123 0.5823639
Sr S
224.01514393 0.7200528
100.40338075 0.2799471
Sr S
40.94062522 -0.4653932
18.64615505 -0.5346067
Sr S
7.34438874 0.1169754
3.58734019 0.8830245
Sr S
1.58103436 -0.0000003
0.78721657 -0.9999996
Sr S
523.07632825 1.0000000
Sr S
0.32024672 1.0000000
Sr S
0.05461593 1.0000000
Sr S
0.02312861 1.0000000
Sr P
19632.45735341 0.0004359
4833.71011221 0.0017318
1687.67584161 0.0064624
702.5907771 0.0212652
306.6120094 0.0699814
133.93861887 0.1950301
59.30687021 0.3651643
26.89582575 0.3399287
Sr P
5.51818016 -0.6051008
2.57075714 -0.3948991
Sr P
0.45231823 0.7386618
0.18184915 0.2613381
Sr P
11.89604963 1.0000000
Sr P
1.05030044 1.0000000
Sr P
0.06011733 1.0000000
Sr P
0.021858665 1.0000000
Sr D
139.23181355 0.0167753
40.5635436 0.1004867
14.47143525 0.2820676
5.40148217 0.3933356
1.93070186 0.2073346
Sr D
0.41534997 1.0000000
Sr D
0.08607999 1.0000000
Sr F
1.7110000 1.0000000
end
basis "Y_TZP-DKH" SPHERICAL
Y S
1019175.12509795 0.0036935
449419.57471123 0.0000008
171662.92336576 0.0089323
49796.09122083 0.0198240
18571.01802747 0.0377646
7548.77745734 0.0976242
2956.39441551 0.2349465
1159.86176886 0.5972136
Y S
471.31479083 0.4584111
198.74604315 0.5415888
Y S
82.44995766 0.0554341
36.54860632 0.9445658
Y S
1.01410404 -0.3576431
0.44515089 -0.5858750
0.21081378 -0.0564818
Y S
16.610564860 1.0000000
Y S
5.971815267 1.0000000
Y S
2.743571223 1.0000000
Y S
0.070113149 1.0000000
Y S
0.034266669 1.0000000
Y P
9031.45944088 0.0011448
4471.04703408 0.0007117
1874.42420938 0.0065522
745.49099243 0.0227906
311.19993392 0.0770135
137.08591075 0.1972437
62.73510671 0.3556031
29.21172048 0.3389401
Y P
6.13544216 -0.5904737
2.83689096 -0.4095262
Y P
1.10943942 0.4376510
0.4822393 0.5623489
Y P
13.308991139 1.0000000
Y P
0.193122746 1.0000000
Y P
0.0691176865 1.0000000
Y D
314.43310616 0.0040955
95.50620165 0.0288723
36.48562082 0.1106858
15.41021541 0.2556546
6.66143673 0.3521834
2.83621372 0.2485082
Y D
1.064728901 1.0000000
Y D
0.383514444 1.0000000
Y D
0.120179497 1.0000000
Y F
0.5242900 1.0000000
Y F
0.1439650 1.0000000
Y G
0.2036100 1.0000000
end
basis "Zr_TZP-DKH" SPHERICAL
Zr S
2881766.00843883 0.0017273
459259.50306019 0.0046129
115812.49914978 0.0108833
38409.93674702 0.0232174
15094.96121921 0.0458878
6324.72914276 0.1099026
2701.92719494 0.2322824
1140.16705548 0.5714857
Zr S
475.25432728 0.4739439
199.72185141 0.5260560
Zr S
79.40724166 0.1009867
37.59776366 0.8990132
Zr S
6.73358822 -0.4624272
3.17684312 -0.5375727
Zr S
1.11296173 -0.2424423
0.55165529 -0.7575576
Zr S
17.45622572 1.0000000
Zr S
0.27156947 1.0000000
Zr S
0.07556233 1.0000000
Zr S
0.02920028 1.0000000
Zr P
24663.76699452 0.0004178
5922.66530443 0.0016399
2038.48063845 0.0060013
848.76029892 0.0193810
368.40572403 0.0653768
159.18932911 0.1878356
69.92875282 0.3645530
31.59687339 0.3547939
Zr P
6.56958849 -0.6043800
3.09912584 -0.3956199
Zr P
0.57150585 0.7651727
0.23089432 0.2348272
Zr P
14.06096181 1.0000000
Zr P
1.30213681 1.0000000
Zr P
0.06604994 1.0000000
Zr D
359.92567155 0.0036578
103.79793357 0.0294901
37.37929762 0.1247078
15.0321095 0.2854872
6.3550516 0.3521629
2.72752584 0.2044940
Zr D
1.02730802 1.0000000
Zr D
0.37303308 1.0000000
Zr D
0.12262696 1.0000000
Zr F
0.68258997 1.0000000
Zr F
0.1856970 1.0000000
Zr G
0.2982622 1.0000000
end
basis "Nb_TZP-DKH" SPHERICAL
Nb S
8581145.70489003 0.0007186
1334483.17670774 0.0019585
335751.96683865 0.0044128
108364.02370685 0.0095735
38635.81925873 0.0210039
15200.86086205 0.0440712
6403.00310418 0.0991873
2604.97587129 0.2530047
1037.78813637 0.5660690
Nb S
32.52586244 0.6567902
16.25422037 0.3432097
Nb S
8.21909359 -0.2957827
4.0984597 -0.6128154
1.99299891 -0.0914018
Nb S
424.59583204 1.0000000
Nb S
179.67406691 1.0000000
Nb S
64.52165986 1.0000000
Nb S
0.86911871 1.0000000
Nb S
0.37474072 1.0000000
Nb S
0.05027146 1.0000000
Nb P
23312.28561904 0.0004800
5595.66517542 0.0019053
1933.63166362 0.0068988
804.18342772 0.0225617
347.34982785 0.0748830
150.5830774 0.2054603
66.72624029 0.3694204
30.42864994 0.3183903
Nb P
1.31522777 -0.4048349
0.57542713 -0.4681652
0.23135803 -0.1269998
Nb P
13.43587225 1.0000000
Nb P
6.30136511 1.0000000
Nb P
3.01469641 1.0000000
Nb P
0.10923773 1.0000000
Nb P
0.038408235 1.0000000
Nb D
311.20104364 0.0054814
91.20961137 0.0404971
33.33798508 0.1547690
13.52738611 0.3146466
5.75102961 0.3363950
2.48152082 0.1482107
Nb D
0.94581911 1.0000000
Nb D
0.33878094 1.0000000
Nb D
0.10883689 1.0000000
Nb F
0.89199207 1.0000000
Nb F
0.24816112 1.0000000
Nb G
0.65339081 1.0000000
end
basis "Mo_TZP-DKH" SPHERICAL
Mo S
2026740.93270436 0.0024008
385350.13660691 0.0043811
153625.66721216 0.0062593
59074.20718888 0.0184487
18926.56514348 0.0507998
7049.14637847 0.1048640
2906.9102769 0.2472079
1178.86891419 0.5656380
Mo S
474.86543884 -0.5482821
193.86208674 -0.4517178
Mo S
30.71565223 0.8216425
13.28375914 0.1783574
Mo S
5.3497234 -0.8603516
1.94467514 -0.1396483
Mo S
0.97320128 0.7109546
0.3219083 0.2890453
Mo S
67.20988264 1.0000000
Mo S
0.11839548 1.0000000
Mo S
0.05367322 1.0000000
Mo S
0.02683661 1.0000000
Mo P
10863.79422813 0.0013285
3502.46398906 0.0031797
1407.06428281 0.0134849
537.92230924 0.0539473
218.13351373 0.1644623
94.27836494 0.3546650
42.46633549 0.4089322
Mo P
8.99486403 -0.5170763
4.14037062 -0.4829236
Mo P
1.68330345 0.3422137
0.73126273 0.5114253
0.29053886 0.1463609
Mo P
19.68084827 1.0000000
Mo P
0.1304384 1.0000000
Mo P
0.0436769 1.0000000
Mo P
0.02183845 1.0000000
Mo D
260.3968219 0.0086671
77.45152306 0.0576921
28.75103788 0.1953048
11.59423933 0.3539902
4.72142252 0.3141435
1.73212087 0.0702021
Mo D
0.60240161 1.0000000
Mo D
0.17860241 1.0000000
Mo D
0.089301205 1.0000000
Mo F
1.1248440 1.0000000
Mo F
0.3345650 1.0000000
Mo G
0.8460700 1.0000000
end
basis "Tc_TZP-DKH" SPHERICAL
Tc S
3851442.12082243 0.0017364
601894.41062970 0.0042154
147396.56793651 0.0110313
45997.14342831 0.0248855
17076.26837505 0.0486906
7235.03572475 0.1077302
3114.29165127 0.2309099
1291.51272929 0.5708002
Tc S
536.49187914 0.4827614
228.26168657 0.5172385
Tc S
93.49391735 -0.1112781
44.7763713 -0.8887218
Tc S
8.13219362 0.4633429
3.97027924 0.5366570
Tc S
1.40155346 0.3267130
0.73624261 0.6925507
Tc S
21.03068506 1.0000000
Tc S
0.34483142 1.0000000
Tc S
0.08796117 1.0000000
Tc S
0.03305765 1.0000000
Tc P
21361.06367328 0.0006319
5210.47351838 0.0024838
1793.05084933 0.0092732
736.75031487 0.0299520
325.27714879 0.0897231
147.11397361 0.2210840
67.97459788 0.3610496
32.1692613 0.2858020
Tc P
1.57647869 -0.4218735
0.69886263 -0.4640055
0.28297013 -0.1141209
Tc P
14.85651725 1.0000000
Tc P
7.11403457 1.0000000
Tc P
3.46833982 1.0000000
Tc P
0.1347980 1.0000000
Tc D
447.75453162 0.0033763
131.59052776 0.0277648
48.70862067 0.1086074
20.11979669 0.2743508
8.6540380 0.3650335
3.7602712 0.2208671
Tc D
1.42954012 1.0000000
Tc D
0.51671554 1.0000000
Tc D
0.16215083 1.0000000
Tc F
1.28270863 1.0000000
Tc F
0.36762817 1.0000000
Tc G
0.93323847 1.0000000
end
basis "Ru_TZP-DKH" SPHERICAL
Ru S
3451353.77133021 0.0010323
551105.70533797 0.0026924
138967.53809736 0.0063762
46179.70036789 0.0128095
18196.70909004 0.0260362
7630.49261861 0.0573237
3268.28428882 0.1255873
1384.25505096 0.2856206
577.78384552 0.4825214
Ru S
45.96443513 0.5171568
21.52457434 0.4828431
Ru S
8.50673097 -0.4731901
4.15824427 -0.5268098
Ru S
1.50459353 0.3388171
0.75114502 0.6611828
Ru S
242.7478171 1.0000000
Ru S
95.96985639 1.0000000
Ru S
0.34819762 1.0000000
Ru S
0.09005437 1.0000000
Ru S
0.03339473 1.0000000
Ru P
19642.60840236 0.0007597
4869.87473272 0.0029207
1737.63901211 0.0099975
756.86571627 0.0290833
348.20633344 0.0854126
158.90824418 0.2162332
73.0738836 0.3627214
34.27481392 0.2928712
Ru P
1.68178301 -0.4339884
0.74854220 -0.4491865
0.30426518 -0.1168249
Ru P
15.56264412 1.0000000
Ru P
7.46068575 1.0000000
Ru P
3.65121502 1.0000000
Ru P
0.13584226 1.0000000
Ru P
0.04162421 1.0000000
Ru D
465.02610233 0.0037076
134.44135236 0.0298909
48.68057637 0.1278537
19.69075263 0.2975758
8.37951695 0.3620659
3.64916324 0.1789059
Ru D
1.43403385 1.0000000
Ru D
0.52668865 1.0000000
Ru D
0.16935441 1.0000000
Ru F
1.41208879 1.0000000
Ru F
0.4107260 1.0000000
Ru G
1.08232217 1.0000000
end
basis "Rh_TZP-DKH" SPHERICAL
Rh S
3804470.52408509 0.0006692
600319.14750127 0.0017815
149593.65972544 0.0041890
48336.10505841 0.0089490
18188.07860651 0.0188318
7505.67531466 0.0395493
3219.39994412 0.0892364
1360.38210008 0.1930842
572.67177209 0.3280111
245.20087692 0.2800960
97.56087173 0.0356020
Rh S
12.8076254 0.2072555
6.39415092 0.7927444
Rh S
49.23997807 1.0000000
Rh S
24.26668673 1.0000000
Rh S
3.28414542 1.0000000
Rh S
1.33169217 1.0000000
Rh S
0.5635270 1.0000000
Rh S
0.09145209 1.0000000
Rh S
0.03434845 1.0000000
Rh P
21431.18615042 0.0010391
5282.46137798 0.0039557
1849.44795946 0.0141316
779.23486071 0.0432042
351.40609708 0.1258348
160.37585747 0.3097776
74.16789163 0.5020568
Rh P
7.66467765 -0.6669859
3.75574227 -0.3330140
Rh P
1.7589533 -0.4921214
0.78642667 -0.3949044
0.32120836 -0.1129740
Rh P
34.98601375 1.0000000
Rh P
15.94130814 1.0000000
Rh P
0.04320618 1.0000000
Rh D
472.56616866 0.0040369
137.31861329 0.0319709
49.86286764 0.1349053
20.18028062 0.3077777
8.58941274 0.3610578
3.7393933 0.1602512
Rh D
1.50350395 1.0000000
Rh D
0.55869489 1.0000000
Rh D
0.18184595 1.0000000
Rh F
1.61453202 1.0000000
Rh F
0.48964913 1.0000000
Rh G
1.25202413 1.0000000
end
basis "Pd_TZP-DKH" SPHERICAL
Pd S
16394098.88131892 0.0012659
2655217.51483467 0.0034245
678776.31228313 0.0075534
219665.80501989 0.0155553
81242.41475441 0.0305577
32967.5288186 0.0613384
14377.09197917 0.1178317
6473.94850062 0.2482615
2940.43362822 0.5142112
Pd S
1330.28215143 0.3854673
596.99825278 0.6145326
Pd S
55.39081866 -0.5114228
26.04547709 -0.4885771
Pd S
10.42600533 0.3514575
5.28863687 0.6485424
Pd S
268.59901681 1.0000000
Pd S
119.64615224 1.0000000
Pd S
2.29492553 1.0000000
Pd S
1.10893497 1.0000000
Pd S
0.45778304 1.0000000
Pd P
22207.25359508 0.0007816
5471.41335116 0.0029490
1918.49567406 0.0104012
809.61512757 0.0316282
364.89914565 0.0921182
166.27815463 0.2256585
76.83458475 0.3631451
36.22989414 0.2733178
Pd P
1.8308907 -0.4865649
0.81484159 -0.4181134
0.32778734 -0.0953215
Pd P
16.4595431 1.0000000
Pd P
7.91800554 1.0000000
Pd P
3.87111672 1.0000000
Pd P
0.075946835 1.0000000
Pd D
468.32921888 0.0046036
136.08537428 0.0359169
49.37223726 0.1480766
19.90823127 0.3258531
8.41205724 0.3570394
3.5848421 0.1285102
Pd D
1.44637137 1.0000000
Pd D
0.52413985 1.0000000
Pd D
0.16165741 1.0000000
Pd F
1.63574112 1.0000000
Pd F
0.48435811 1.0000000
Pd G
1.35057114 1.0000000
end
basis "Ag_TZP-DKH" SPHERICAL
Ag S
1933354.71623145 0.0033552
536064.92908719 0.0024289
227745.82777993 0.0089412
70738.0839886 0.0219643
24468.60698416 0.0485796
9167.05804827 0.1143161
3635.32447897 0.2499682
1492.62500635 0.5504461
Ag S
626.65952764 0.4996391
266.57312695 0.5003608
Ag S
106.49653275 0.1493174
50.52183839 0.8506825
Ag S
1.71462919 -0.5908653
0.70605746 -0.3832632
0.25784432 -0.0258713
Ag S
23.723095344 1.0000000
Ag S
9.027326686 1.0000000
Ag S
4.278042393 1.0000000
Ag S
0.134801578 1.0000000
Ag S
0.049271649 1.0000000
Ag P
17107.14875879 0.0011163
4870.38717713 0.0026307
2407.14630353 0.0062555
987.06309402 0.0295825
403.4512993 0.0869273
177.6722448 0.2306464
82.25130933 0.3193207
39.08224515 0.3235202
Ag P
17.88736306 0.3291356
8.46721316 0.4553798
4.00665757 0.2154844
Ag P
1.897563027 1.0000000
Ag P
0.821877632 1.0000000
Ag P
0.303735793 1.0000000
Ag P
0.0378678965 1.0000000
Ag P
0.11473394825 1.0000000
Ag D
501.38374011 0.0044643
151.39472455 0.0321099
57.55181846 0.1260024
24.3613549 0.2879741
10.69647954 0.3655614
4.74500932 0.1838877
Ag D
1.937273588 1.0000000
Ag D
0.729748582 1.0000000
Ag D
0.237169881 1.0000000
Ag F
2.0294120 1.0000000
Ag F
0.6141945 1.0000000
Ag G
1.6451630 1.0000000
end
basis "Cd_TZP-DKH" SPHERICAL
Cd S
1834021.92579924 0.0035530
652410.43801176 0.0024044
196643.0615513 0.0121819
63597.00173147 0.0223564
24337.09722019 0.0485083
9430.01801269 0.1165013
3764.73199508 0.2484643
1567.57846796 0.5460300
Cd S
669.38931131 0.4768387
289.98198577 0.5231612
Cd S
123.42165225 0.1223493
55.41579028 0.8776506
Cd S
10.53824976 0.5236332
5.31683159 0.4763667
Cd S
0.84131615 0.9044513
0.32181639 0.0955486
Cd S
25.639845178 1.0000000
Cd S
1.656184464 1.0000000
Cd S
0.143785579 1.0000000
Cd S
0.048680186 1.0000000
Cd P
16100.53857339 0.0013240
4077.29416292 0.0047442
1614.88216847 0.0122876
812.08030493 0.0307871
387.27877157 0.0904207
177.30036287 0.2341066
82.15098134 0.3391090
38.99429381 0.2872205
Cd P
17.91083388 -0.4490489
8.50995214 -0.5509510
Cd P
2.00420251 -0.5985369
0.99929049 -0.4014630
Cd P
4.034099663 1.0000000
Cd P
0.445731316 1.0000000
Cd P
0.044865658 1.0000000
Cd P
0.135521729 1.0000000
Cd D
544.07627462 0.0042264
166.73289641 0.0297655
63.98453489 0.1181401
27.18632693 0.2804478
11.97031829 0.3691926
5.37228106 0.1982274
Cd D
2.204454399 1.0000000
Cd D
0.849288912 1.0000000
Cd D
0.290103685 1.0000000
Cd F
2.2673870 1.0000000
Cd F
0.6891800 1.0000000
Cd G
1.8094000 1.0000000
end
basis "In_TZP-DKH" SPHERICAL
In S
3911387.99396017 0.0019106
616287.73481971 0.0051095
151103.30117264 0.0122150
47141.85872853 0.0264067
17529.40640418 0.0549934
7260.52500212 0.1118848
3025.71991729 0.2650582
1247.90516632 0.5224215
In S
525.78514244 -0.6182111
227.70274356 -0.3817888
In S
37.42356574 0.8595418
15.40856655 0.1404581
In S
7.80235647 -0.9674241
3.66651376 -0.0325758
In S
1.58107676 0.8300646
0.68346506 0.1699353
In S
81.15347986 1.0000000
In S
0.16693398 1.0000000
In S
0.06074596 1.0000000
In S
0.03037298 1.0000000
In P
15057.43809137 0.0015978
3736.13730897 0.0063150
1305.52437933 0.0236237
530.19961571 0.0749274
227.22714039 0.2056037
100.29531263 0.3698071
45.55071966 0.3181250
In P
9.30536768 -0.7398548
4.34502689 -0.2601451
In P
2.03496374 0.7377750
0.89930195 0.2561995
0.04072711 0.0060254
In P
19.89039293 1.0000000
In P
0.34908476 1.0000000
In P
0.11984145 1.0000000
In P
0.059920725 1.0000000
In D
404.44497713 0.0084245
120.40150512 0.0575138
44.84756662 0.2023909
18.32709234 0.3727961
7.7691023 0.3081591
3.02700765 0.0507152
In D
1.17153703 1.0000000
In D
0.40449780 1.0000000
In D
0.2022489 1.0000000
In F
2.5757900 1.0000000
In F
0.8041010 1.0000000
In G
2.0399300 1.0000000
end
basis "Sn_TZP-DKH" SPHERICAL
Sn S
4238589.38529473 0.0021979
673793.42495089 0.0057620
170097.0764782 0.0131238
55609.70461290 0.0265849
21415.49971415 0.0544851
8977.6637589 0.1097070
3782.07819166 0.2553987
1562.92528277 0.5327401
Sn S
648.12338474 -0.5627676
272.54080122 -0.4372323
Sn S
46.76879883 -0.7367795
22.69311379 -0.2632204
Sn S
9.71239974 -0.7370823
4.80098504 -0.2629176
Sn S
1.87390748 0.7304300
0.82932636 0.2695699
Sn S
94.87261510 1.0000000
Sn S
0.20078915 1.0000000
Sn S
0.07538279 1.0000000
Sn S
0.037691395 1.0000000
Sn P
15934.47942881 0.0016271
3949.03996243 0.0063469
1382.8987827 0.0233327
566.21188582 0.0727218
244.15478655 0.2003071
107.89717825 0.3679727
48.96252198 0.3276913
Sn P
10.07938092 0.7303119
4.75501791 0.2696880
Sn P
2.25355772 0.6898991
1.01299742 0.3017230
0.15319025 -0.0083777
Sn P
21.42982885 1.0000000
Sn P
0.39772444 1.0000000
Sn P
0.05502644 1.0000000
Sn P
0.02751322 1.0000000
Sn D
439.54036499 0.0079683
130.83523828 0.0549273
48.7864467 0.1963897
20.01140691 0.3698314
8.53464202 0.3154885
3.38957135 0.0553945
Sn D
1.34061058 1.0000000
Sn D
0.47738533 1.0000000
Sn D
0.238692665 1.0000000
Sn F
2.9418900 1.0000000
Sn F
0.9448905 1.0000000
Sn G
2.3025000 1.0000000
end
basis "Sb_TZP-DKH" SPHERICAL
Sb S
5582873.0153224 -0.0052025
879632.17826077 -0.0135524
219858.53695954 -0.0311611
71510.44516702 -0.0622302
27203.56806901 -0.1277329
11415.28340729 -0.2410494
5056.98602308 -0.5190711
Sb S
2212.07133111 0.3528353
954.45988652 0.6471646
Sb S
420.42821589 -0.7016149
192.1828529 -0.2983850
Sb S
77.80880844 0.5124587
35.70705937 0.4875412
Sb S
14.34975064 0.2616018
7.16562186 0.7383981
Sb S
3.1654841 -0.2668922
1.56291467 -0.7331077
Sb S
0.7447576 1.0000000
Sb S
0.22945256 1.0000000
Sb S
0.08699455 1.0000000
Sb P
26055.67624579 0.0009528
6389.07887714 0.0034936
2239.11857256 0.0115428
946.84224212 0.0356979
422.77056503 0.0996477
190.04772117 0.2503556
87.15850447 0.3478037
41.0051232 0.2505057
Sb P
18.46825096 0.5512431
8.86338104 0.4487568
Sb P
2.03231699 0.7466516
0.96460687 0.2533483
Sb P
4.10560297 1.0000000
Sb P
0.39250261 1.0000000
Sb P
0.16506433 1.0000000
Sb P
0.06393081 1.0000000
Sb D
850.86641522 0.0024054
256.13437409 0.0182550
96.44163194 0.0839113
40.09512809 0.2358978
17.44203029 0.3717164
7.80934835 0.2552237
3.27256056 0.0325902
Sb D
1.33882083 1.0000000
Sb D
0.49916163 1.0000000
Sb D
0.249580815 1.0000000
Sb F
3.24496442 1.0000000
Sb F
1.05774061 1.0000000
Sb G
2.49959355 1.0000000
end
basis "Te_TZP-DKH" SPHERICAL
Te S
4650601.62944046 -0.0023907
732410.37796376 -0.0062175
183587.78336399 -0.0141861
60119.30754396 -0.0284166
23190.68448638 -0.0568049
9737.01632783 -0.1140856
4166.07002735 -0.2523592
1748.29117439 -0.5255389
Te S
729.63641733 -0.5504144
307.46500803 -0.4495855
Te S
55.97521174 -0.6766914
27.54602392 -0.3233085
Te S
11.33873168 -0.6699929
5.70208693 -0.3300070
Te S
2.22186025 0.6845782
1.0266713 0.3154217
Te S
110.73724148 1.0000000
Te S
0.27246346 1.0000000
Te S
0.10489073 1.0000000
Te S
0.052445365 1.0000000
Te P
8289.94492999 0.0035423
4521.61764712 0.0029522
1585.75140286 0.0242275
654.35415772 0.0661249
283.7621631 0.1913404
125.50601977 0.3619133
56.92437628 0.3498991
Te P
11.96243933 -0.6989548
5.74608357 -0.3010451
Te P
2.71079969 0.6346880
1.23555585 0.3005980
0.47667416 0.0647139
Te P
25.23465437 1.0000000
Te P
0.19817871 1.0000000
Te P
0.07356233 1.0000000
Te P
0.036781165 1.0000000
Te D
519.00405018 0.0070604
155.37108353 0.0489591
58.31953191 0.1807279
24.1103958 0.3607853
10.36130878 0.3344266
4.22870886 0.0680406
Te D
1.72518271 1.0000000
Te D
0.63881217 1.0000000
Te D
0.319406085 1.0000000
Te F
3.5301500 1.0000000
Te F
1.1549950 1.0000000
Te G
2.7535500 1.0000000
end
basis "I_TZP-DKH" SPHERICAL
I S
5464702.08060097 0.0022010
849942.52168504 0.0059336
207458.86762606 0.0137360
64929.86485391 0.0289591
23909.80880875 0.0599806
9850.71275593 0.1154691
4222.34623514 0.2554331
1781.76403452 0.5182871
I S
749.21394356 -0.5544582
318.75246448 -0.4455417
I S
59.88344918 -0.6579130
29.50227605 -0.3420869
I S
12.24593624 -0.6349870
6.20345391 -0.3650129
I S
2.43764323 0.6518901
1.14985168 0.3481098
I S
118.02205930 1.0000000
I S
0.30638210 1.0000000
I S
0.11926836 1.0000000
I S
0.05963418 1.0000000
I P
20182.20166081 0.0016094
4999.21100888 0.0059094
1768.53795847 0.0204900
734.7752808 0.0629189
317.5116541 0.1798365
139.60118455 0.3605064
63.12833732 0.3687292
I P
13.45203045 -0.6684080
6.52579989 -0.3315919
I P
3.02467901 0.6059378
1.38040546 0.3385645
0.52669045 0.0554975
I P
28.34086632 1.0000000
I P
0.22217820 1.0000000
I P
0.08328104 1.0000000
I P
0.04164052 1.0000000
I D
565.9883795 0.0066068
168.69681731 0.0466142
63.14306896 0.1755992
26.1030685 0.3583238
11.24530421 0.3404563
4.6390732 0.0723995
I D
1.91572411 1.0000000
I D
0.72024616 1.0000000
I D
0.36012308 1.0000000
I F
3.85297909 1.0000000
I F
1.265860195 1.0000000
I G
2.97888999 1.0000000
end
basis "Xe_TZP-DKH" SPHERICAL
Xe S
5300603.6455303 0.0024061
830291.96023362 0.0064271
204622.59537664 0.0145828
65467.65670800 0.0298412
24638.35965707 0.0610773
10166.6217443 0.1186330
4378.44248334 0.2557231
1872.44267126 0.5113090
Xe S
791.67226166 -0.5495208
335.97247692 -0.4504791
Xe S
62.71741001 -0.6606470
30.8580286 -0.3393529
Xe S
12.5844189 -0.6679592
6.37253749 -0.3320407
Xe S
2.52103894 0.6928658
1.19813268 0.3071341
Xe S
123.77865014 1.0000000
Xe S
0.35467594 1.0000000
Xe S
0.13770054 1.0000000
Xe S
0.06885027 1.0000000
Xe P
19789.21536178 0.0017567
4884.3186152 0.0065162
1716.21072091 0.0227179
717.46791924 0.0670012
315.32662293 0.1848753
140.29749882 0.3603001
63.76419492 0.3568321
Xe P
13.53639555 -0.6944550
6.53430209 -0.3055449
Xe P
3.09312426 0.6533198
1.44315313 0.2884794
0.57854424 0.0582007
Xe P
28.46523338 1.0000000
Xe P
0.24632510 1.0000000
Xe P
0.09406752 1.0000000
Xe P
0.04703376 1.0000000
Xe D
562.16186208 0.0074019
166.96897515 0.0517497
62.58995927 0.1884608
26.06667973 0.3652916
11.40476322 0.3241532
4.80680923 0.0629424
Xe D
2.02133549 1.0000000
Xe D
0.77586645 1.0000000
Xe D
0.387933225 1.0000000
Xe F
4.02822969 1.0000000
Xe F
1.305589995 1.0000000
Xe G
3.24381999 1.0000000
end
|