/usr/share/cp2k/BASIS_MOLOPT_UCL is in cp2k-data 5.1-3.
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 | ####################################################################
# #
# Primary Basis Sets Optimised from Molecular Calculations #
# #
# by #
# #
# Sanliang Ling & Ben Slater #
# #
# University College London #
# #
# E-mail: S.Ling@ucl.ac.uk #
# #
# Updated 16 August 2016 #
# #
# The basis sets in this library were optimised following the #
# strategy of fitting primary MOLOPT basis sets as described by #
# VandeVondele and Hutter in J. Chem. Phys. 127, 114105 (2007), #
# and the molecules used in the basis set optimisations were taken #
# from Phys. Chem. Chem. Phys. 7, 3297 (2005). The basis sets #
# included in this library have not been exhaustively tested. If #
# you encounter problems when using these basis sets, please get #
# in touch with the authors. #
# #
####################################################################
Li TZVP-MOLOPT-SR-GTH
1
2 0 1 5 4 1
7.13312757 0.47266493 0.08498231 -0.03680783 0.23206542 -0.02748483
1.99999705 0.71198626 0.23222511 -0.02411780 0.39543883 -0.02079119
0.61203094 0.31916594 0.25557879 -0.48603249 -0.77227442 -0.39476639
0.08436674 0.18424503 -0.86749999 -0.45250305 0.07480199 -0.87674744
0.03261317 0.36585557 -0.34781138 0.74637586 -0.43332511 -0.27255410
Li TZV2P-MOLOPT-SR-GTH
1
2 0 1 5 4 2
7.13312757 0.40262903 -0.00444052 -0.18113337 0.57978381 -0.02839392 0.03564938
1.99999705 0.66106928 0.16355960 -0.06180937 0.30549354 -0.01587817 0.07327702
0.61203094 0.57981129 0.20818460 0.03435861 -0.73188840 -0.40075981 0.43034594
0.08436674 0.18165704 -0.89286956 -0.37257925 -0.15809772 -0.89080682 0.01750450
0.03261317 0.17803613 -0.36424120 0.90739985 0.09934242 -0.21165171 -0.89880786
Be TZVP-MOLOPT-SR-GTH
1
2 0 1 6 4 1
14.92741041 -0.24225309 0.07912080 0.07160832 -0.07133780 -0.01902671
6.93461196 -0.51554840 0.17004907 0.15058196 -0.23402160 -0.01755883
2.22220838 -0.64838710 0.35793037 -0.04426985 0.53637823 -0.10032566
0.73291399 -0.27892924 0.12004614 0.05480791 -0.79848899 -0.43254014
0.22500713 -0.14719090 -0.49696063 0.83568717 0.12124207 -0.80682209
0.07414407 -0.39452602 -0.75850387 -0.51851765 -0.01260568 -0.38885934
Be TZV2P-MOLOPT-SR-GTH
1
2 0 1 6 4 2
14.92741041 -0.22919042 0.11354867 -0.00988968 0.12253041 -0.01760319 0.02516624
6.93461196 -0.47761278 0.25262577 -0.02610249 0.31628482 -0.01897693 0.02023791
2.22220838 -0.68041592 0.30210288 -0.15468988 -0.53493731 -0.08845080 0.13033322
0.73291399 -0.17533668 0.20158832 -0.13732148 0.76649660 -0.42730455 0.55382567
0.22500713 -0.24214198 -0.11094373 0.95449210 0.05391550 -0.79615818 0.11483132
0.07414407 -0.40867625 -0.88265191 -0.21302475 0.09147880 -0.41838909 -0.81367146
B TZVP-MOLOPT-SR-GTH
1
2 0 2 4 3 3 1
3.05344407 0.44413097 -0.46239620 0.76498434 -0.13632461 -0.10291195 0.18482843 -0.05565535
0.91548397 0.05680041 0.05254337 -0.08062152 -0.40402971 -0.31798566 0.82119618 -0.50013171
0.32992005 -0.79962910 0.18051956 0.56679648 -0.74214990 -0.40195506 -0.53441638 -0.71513624
0.10165538 -0.40014334 -0.86651119 -0.29502692 -0.51709683 0.85248248 0.07664473 -0.48512979
B TZV2P-MOLOPT-SR-GTH
1
2 0 2 4 3 3 2
3.05344407 0.02740202 0.23465468 0.96625039 -0.17029278 -0.07776348 0.18490986 -0.02098996 0.06507035
0.91548397 0.05577852 0.02618793 0.09763084 -0.54518632 -0.23004385 0.76272568 -0.13851659 0.56915861
0.32992005 -0.88001782 0.46538603 -0.08324513 -0.64471759 -0.45855872 -0.61067687 -0.29816470 0.75338331
0.10165538 -0.47085721 -0.85303412 0.22338005 -0.50804673 0.85484301 -0.10550664 -0.94417710 -0.32285897
Na DZVPd-MOLOPT-SR-GTH
1
2 0 2 7 3 2 1
23.51880076 0.05121893 0.00522192 -0.01170793 -0.06471160 -0.01510349 0.00098267
11.13565610 0.26017475 0.08656604 0.06667243 -0.16399031 -0.01457466 -0.00107585
4.64781382 -0.12431474 -0.05581612 -0.05994707 -0.43432621 -0.09734026 0.01302404
1.86670826 -0.68502106 -0.17485523 0.02908035 -0.64465460 -0.07585091 0.04832689
0.73468370 -0.52211729 -0.07398758 0.56864551 -0.53705879 -0.15980590 0.11374858
0.27567300 -0.28051081 -0.33142405 -0.78093699 -0.23260091 0.15678192 0.42883835
0.04989511 -0.30607995 0.91840797 -0.24032913 -0.14888064 0.96654668 0.89479142
Na TZVPd-MOLOPT-SR-GTH
1
2 0 2 7 4 3 1
23.51880076 0.32906202 -0.03266532 -0.19034067 0.60842280 -0.06749866 0.00536870 0.00005787 0.00120081
11.13565610 0.44095492 -0.06788895 -0.04010760 0.35086493 -0.14704884 0.00581279 0.09917271 -0.00150020
4.64781382 -0.15227815 0.02068139 -0.03814992 -0.03740572 -0.43284505 0.00644692 0.10554678 0.01366167
1.86670826 -0.69528455 0.16050406 -0.02192426 0.13994680 -0.59022330 0.01600724 0.34865642 0.04945231
0.73468370 -0.33599343 0.02462996 0.40914772 0.67746728 -0.54062118 -0.03251378 0.15295063 0.11161920
0.27567300 -0.22010460 0.02140430 -0.89039559 0.16360280 -0.34157775 0.45644431 -0.81328648 0.44241019
0.04989511 0.17126029 0.98339718 0.00442195 0.00184865 0.17075002 0.88895503 0.41549315 0.88835720
Na TZV2Pd-MOLOPT-SR-GTH
1
2 0 2 7 4 3 2
23.51880076 0.05987016 -0.02075994 0.05583781 0.05701398 -0.06705106 0.00687956 -0.00689566 -0.03777063 0.30363030
11.13565610 0.26471133 -0.18218870 0.48384236 0.45982928 -0.14918512 0.06365543 0.07244818 -0.11220599 0.86210809
4.64781382 -0.16220099 0.18235267 -0.37817714 -0.47845872 -0.43459541 0.07751057 0.06032968 -0.00800104 0.17051177
1.86670826 -0.46853792 -0.21689620 -0.27104215 0.51164897 -0.59805071 0.22222589 0.25121619 0.09264357 -0.33426536
0.73468370 -0.71872916 -0.29715661 0.08594014 0.01610544 -0.54579628 0.07423963 0.11554667 0.10325546 0.07408220
0.27567300 0.29553362 0.03666608 -0.71428441 0.44920875 -0.28958703 -0.04226864 -0.94907090 0.43766473 0.06368780
0.04989511 -0.27675768 0.89243117 0.16943726 0.30422219 0.21202808 0.96602809 -0.11776189 0.88041141 0.11927436
Mg SZV-MOLOPT-SR-GTH-q2
1
2 0 0 4 1
1.45920927 -0.04640760
0.66519165 -0.22631046
0.11168453 0.93716954
0.03989023 0.26142526
Mg DZVP-MOLOPT-SR-GTH-q2
1
2 0 1 4 2 1
1.45920927 0.09820758 -0.11426675 -0.05305226
0.66519165 -0.07142564 -0.23288441 0.07892509
0.11168453 0.10631928 0.95961265 0.98269301
0.03989023 0.98688898 -0.10886471 0.15896770
Mg TZVP-MOLOPT-SR-GTH-q2
1
2 0 1 4 3 1
1.45920927 0.55026938 -0.11488140 0.51847834 -0.05298440
0.66519165 0.35378704 -0.26510705 0.49521462 0.07873988
0.11168453 0.02498175 0.94091985 0.31915580 0.98225857
0.03989023 0.75591947 0.17660788 -0.61974372 0.16174294
Mg TZV2P-MOLOPT-SR-GTH-q2
1
2 0 1 4 3 2
1.45920927 0.21567431 -0.65670783 0.38433525 -0.03287411 0.06067532
0.66519165 -0.03641401 -0.54119840 0.32753012 0.05053735 -0.09255099
0.11168453 0.74415627 0.42526248 0.50086946 0.94579717 -0.31139014
0.03989023 0.63118148 -0.30820602 -0.70295108 0.31911282 0.94381619
Mg DZVPd-MOLOPT-SR-GTH-q10
1
2 0 2 7 3 2 1
30.65304796 0.06810621 -0.00364941 0.01839392 0.06366735 0.00349649 0.00179711
12.92438907 0.24224923 -0.01816235 0.03197839 0.23462454 0.02811018 -0.00354478
4.96837710 -0.25303586 0.02445311 -0.02015865 0.52721078 0.04114239 0.03735668
1.85182756 -0.68475921 0.12075924 -0.41519830 0.69028150 0.11157420 0.00310121
0.67356533 -0.39526519 0.20530436 -0.22554859 0.42385151 -0.07421312 0.37851970
0.16862642 -0.49593555 -0.42201445 0.74389330 0.07957485 -0.75561818 0.77646853
0.05942825 0.03959656 -0.87420249 -0.47073732 0.02181242 -0.63921019 0.50239280
Mg TZVPd-MOLOPT-SR-GTH-q10
1
2 0 2 7 4 3 1
30.65304796 0.05566220 -0.04639911 -0.03082174 0.01105068 0.06131858 0.00222323 0.01738808 0.00190726
12.92438907 0.15485578 -0.07839258 -0.17279410 0.00721870 0.21848260 0.02523116 0.09485139 -0.00376032
4.96837710 -0.14946811 0.08364649 0.18829031 -0.00804993 0.50417910 0.03433323 0.15879257 0.03813609
1.85182756 -0.59677823 -0.24360391 0.58582055 0.41299450 0.61928348 0.11468797 0.37245249 0.00400604
0.67356533 -0.43060617 0.86707446 -0.07282205 -0.13341521 0.49254593 -0.12377998 -0.21816027 0.38070703
0.16862642 0.15777521 -0.01742454 0.62102138 -0.75436198 0.18838913 -0.76750646 -0.48940526 0.78380264
0.05942825 -0.61977557 -0.41622157 -0.44674674 -0.49227523 -0.18084476 -0.61695923 0.73461114 0.48910877
Mg TZV2Pd-MOLOPT-SR-GTH-q10
1
2 0 2 7 4 3 2
30.65304796 0.03832856 0.03410565 -0.05726010 0.01405796 0.04772165 0.00155455 -0.04227873 0.73973774 0.57597186
12.92438907 0.12041741 0.09806039 -0.18478952 -0.04630135 0.19835753 0.02133294 -0.13253516 0.22469474 0.18056290
4.96837710 -0.11770704 -0.09357593 0.20020398 0.05166972 0.40635317 0.02811438 -0.33864886 0.06270355 0.00078117
1.85182756 -0.70245366 -0.26378306 0.16003309 0.58694747 0.65107036 0.09890907 -0.31886930 -0.14233579 -0.11652749
0.67356533 -0.31342679 -0.14348634 0.59635713 -0.69376998 0.07675577 -0.11283400 -0.53561612 0.26242529 -0.27803803
0.16862642 0.61383391 -0.35563189 0.59497428 0.35008314 -0.33917005 -0.74427349 -0.44173649 0.46697832 -0.62987964
0.05942825 0.04130455 -0.87396833 -0.43271893 -0.21588532 0.49843119 -0.64984193 0.53129136 0.30194928 -0.38473456
Al TZVP-MOLOPT-SR-GTH
1
2 0 2 4 3 3 1
1.21290232 0.22135382 0.03053096 0.97164651 0.06278115 -0.09053357 -0.01674916 0.25867854
0.45418145 0.33360959 -0.06022193 -0.14800945 0.06751615 0.14046136 0.98746061 0.36218312
0.24241850 -0.87948583 0.26616966 0.16343141 -0.87658124 0.47104607 -0.00957066 0.76394631
0.07826850 -0.25731653 -0.96155857 0.08536058 -0.47234037 -0.86613502 0.15668250 0.46722033
Al TZV2P-MOLOPT-SR-GTH
1
2 0 2 4 3 3 2
1.21290232 0.04191316 -0.11967210 0.97843688 0.07729376 -0.08198910 -0.01592266 0.23990516 0.33485365
0.45418145 0.29645712 -0.18633404 -0.18838758 0.16891462 0.20336075 0.96423423 0.38499176 0.70437400
0.24241850 -0.67256811 0.64572165 0.04808153 -0.93924586 0.31372965 0.09638002 0.72839371 -0.04237445
0.07826850 -0.67676333 -0.73075424 -0.06971057 -0.28863600 -0.92384842 0.24639340 0.51348755 -0.62444752
K TZVP-MOLOPT-SR-GTH
1
2 0 2 6 4 3 1
2.89127038 -0.09839362 0.04530168 0.43142302 0.12309905 0.59755273 -0.02037961 -0.08395148 -0.16314390
2.71495799 -0.39015931 -0.03047931 -0.47205047 0.31115909 -0.60247875 0.00729365 0.16535512 0.31613258
0.95406264 0.61132652 -0.07245108 0.06915278 -0.51599814 -0.33088248 -0.05135055 0.04839605 0.32589457
0.40759626 0.65962578 -0.19729201 -0.25707248 0.65557913 -0.32776816 -0.03938392 0.22458451 0.41014212
0.16333988 -0.00962440 -0.05116848 0.71989304 0.42128260 -0.24975019 0.15472773 -0.94251632 0.59600176
0.03685406 0.17080836 0.97479601 -0.04391101 0.12045557 0.02568558 0.98559770 0.15650062 0.49376343
K TZV2P-MOLOPT-SR-GTH
1
2 0 2 6 4 3 2
2.89127038 0.00160219 0.06185237 0.41850384 0.07890348 0.60024535 -0.08096583 0.01239564 -0.16168246 -0.17697224
2.71495799 -0.43398784 0.07656486 -0.37368664 0.25379611 -0.62525588 0.10799255 0.10945605 0.31173721 0.29531942
0.95406264 0.51915908 -0.27786937 -0.14408753 -0.64641906 -0.32463550 -0.03697918 -0.16121396 0.32005087 0.19821937
0.40759626 0.69726468 0.03364583 -0.30707066 0.64137575 -0.35964177 0.02530951 0.05385659 0.39792856 0.48251640
0.16333988 0.15294030 -0.11237219 0.75264243 0.23698163 -0.04695695 -0.14286236 -0.96620457 0.59764908 0.03437196
0.03685406 0.18043574 0.94833600 0.06073377 -0.20971656 0.10874391 0.97947152 -0.15944897 0.50863993 -0.77985437
Ca TZVP-MOLOPT-SR-GTH
1
2 0 2 6 4 3 1
5.28498554 -0.16728826 0.23788167 -0.39865948 -0.14207526 0.06873510 0.03729436 0.04279141 -0.08760041
4.09175205 0.44311899 -0.32892965 0.60339291 0.06903192 0.02428677 -0.05305791 0.01172939 0.21914182
1.42952037 -0.15382953 0.11159745 -0.22340936 0.06887016 -0.56083219 -0.12223895 0.07181411 0.40045295
0.61437553 -0.86241138 -0.30635494 0.39106017 -0.01658641 -0.73765765 -0.33477689 0.11817716 0.38460365
0.24297057 -0.04319329 -0.13509726 -0.18429198 0.96307022 -0.27888535 0.41271453 -0.86344695 0.71464762
0.05500016 -0.07986007 0.84300592 0.49008599 0.20622018 -0.24132354 0.83572889 0.48308133 0.35397639
Ca TZV2P-MOLOPT-SR-GTH
1
2 0 2 6 4 3 2
5.28498554 -0.13908377 0.22296271 -0.43662153 -0.18725177 0.06234884 0.05598970 0.03032640 -0.09326327 -0.07075446
4.09175205 0.37216176 -0.31228940 0.65385236 0.04871719 0.02830989 -0.04367918 0.02887279 0.23358889 0.17160951
1.42952037 -0.12163674 0.10801144 -0.21237528 0.08814995 -0.55046080 -0.15211638 0.09206448 0.41126468 0.21249173
0.61437553 -0.86416022 -0.36622031 0.21893727 0.23667262 -0.70941811 -0.35653421 0.19949147 0.44187009 0.47399032
0.24297057 0.19649026 0.07843307 -0.19319444 0.94532907 -0.26374013 0.08581567 -0.95745693 0.67124207 -0.08012302
0.05500016 -0.20487683 0.83715436 0.50147567 0.07163802 -0.34564601 0.91506115 0.18234632 0.34897632 -0.83024377
Sc TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
7.59635856 0.00668019 0.00765231 0.00387730 0.05151875 -0.13040364 0.03541153 0.03158168 0.06002239 -0.03441130 0.04905328 0.00188548
3.53190804 0.56065416 -0.07276157 0.44944982 0.51025741 0.09196636 -0.04327134 -0.04117327 0.26385983 -0.03160461 0.30258373 -0.01710774
1.35843299 -0.53748740 0.05772640 -0.25618757 0.09831678 0.71574007 -0.14075309 0.01556145 0.44684322 -0.09703680 0.58869559 -0.17074477
0.54334848 -0.60549614 -0.16060022 0.43194089 0.55949750 0.60881525 -0.27306885 -0.12769855 0.58273690 -0.39069892 0.04467497 -0.69735363
0.19728366 0.16813367 0.09761258 -0.71371685 0.64087239 0.06153352 0.45028065 -0.88915066 0.59821152 0.21460125 -0.69798174 -0.66816333
0.05442881 -0.04283777 0.97774956 0.19074346 0.05968362 0.29632895 0.83650638 0.43608416 0.17224143 0.88865152 0.26514148 -0.19443678
Sc TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
7.59635856 0.00461937 0.00673780 -0.02127004 0.07379229 -0.13466822 -0.00089306 0.03424839 0.05314173 -0.05974131 0.01963557 0.00125809 0.00252990
3.53190804 0.60681259 -0.08374008 -0.03132288 0.67555536 0.10195030 -0.01954001 -0.03475511 0.22391821 -0.23156795 0.23455853 -0.01135934 0.00463843
1.35843299 -0.58739564 0.02323915 -0.09256775 0.04407867 0.72126685 0.10088695 0.00161410 0.36717617 -0.45939011 0.45533954 -0.08773784 0.35544080
0.54334848 -0.51023446 -0.37310475 0.21365305 0.64330302 0.66863839 -0.08731027 -0.08393059 0.56344177 -0.40738987 -0.15978520 -0.51663492 0.68186926
0.19728366 -0.13059587 0.32481076 -0.87592496 0.24587941 -0.06448892 0.23787345 -0.96810873 0.68582559 0.54212132 -0.36394256 -0.76390993 -0.20338457
0.05442881 -0.09658691 0.86469241 0.42083907 0.24888000 0.00293654 0.96188999 0.23094948 0.15618862 0.52144603 0.76110259 -0.37643250 -0.60607173
Ti TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
7.88456993 -0.00596180 -0.00114565 -0.20451316 -0.01400306 -0.15094494 0.01844905 -0.00801181 0.07320298 -0.09665507 0.01008161 0.00602792
3.89469846 0.38022594 -0.32362206 -0.84811692 -0.00277566 0.13905579 -0.02969644 0.00325245 0.26829316 -0.22985490 -0.06208662 -0.01864667
1.51358883 -0.59816358 0.25350524 -0.32935605 -0.02608852 0.67519391 0.17804108 0.35171672 0.46273015 -0.65442032 0.10583181 -0.03905058
0.59676808 -0.69815989 -0.31441750 -0.20203017 0.13595979 0.63177335 -0.15202784 0.09157636 0.51986893 -0.12614789 -0.44795517 -0.43043977
0.22222213 0.02145075 0.75920016 -0.27838130 -0.40576801 0.30152252 -0.38107944 -0.83613826 0.57610209 0.69288732 -0.14749379 -0.76461908
0.07707846 0.09851727 0.39466352 -0.10992871 0.90331770 0.10926529 0.89372542 -0.41073977 0.32616497 0.11641495 0.87316951 -0.47767173
Ti TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
7.88456993 -0.00711052 -0.05401697 0.02415794 0.24126898 -0.14599251 -0.04608420 0.00854154 0.07299844 -0.01967990 0.06579174 0.00569207 -0.00142206
3.89469846 0.40748180 -0.22131904 0.36485267 0.77692586 0.13694724 0.03542546 -0.01423412 0.27340604 -0.08064236 0.21448502 -0.01677832 0.00700278
1.51358883 -0.61829947 -0.04968812 -0.15864514 0.40404935 0.64424457 0.21416309 0.36995222 0.45774811 -0.12129995 0.42980031 -0.04885228 0.19645195
0.59676808 -0.67183780 -0.08732850 0.38641119 0.08888227 0.63888854 0.11570520 0.02000790 0.55956451 -0.20767208 0.33230621 -0.40340045 0.69461549
0.22222213 -0.01566521 -0.12028576 -0.83171506 0.31461897 0.19577149 0.32156609 -0.90010247 0.63016246 0.32859804 -0.69955753 -0.73435441 0.11066518
0.07707846 -0.00153759 0.96100791 0.00819165 0.26083416 -0.31364875 0.91321575 0.22863730 -0.01303350 0.90955564 0.40636333 -0.54340706 -0.68309451
V TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
7.98462375 0.02087541 -0.00975098 0.02120107 0.03099923 -0.17157839 -0.01684344 0.01682335 0.09036199 -0.01161683 0.09137089 -0.00318569
4.19216995 0.42475532 -0.25067357 0.26611498 0.33725015 0.19107997 -0.00355376 -0.01871944 0.30728774 0.04029333 0.33566567 -0.01236813
1.67440329 -0.60690412 0.29451036 -0.14319412 -0.33682980 0.66551468 -0.01422047 0.37747378 0.49587427 0.03394291 0.72419759 -0.18175053
0.66666458 -0.61757168 -0.08479144 0.28100055 0.72222853 0.63922519 -0.06264901 0.02670691 0.67892663 -0.28749821 -0.52617981 -0.77180670
0.24241988 0.09883238 0.10332899 -0.87706388 0.45031275 0.23669763 0.69335240 -0.66031685 0.43624695 0.41501290 -0.26308693 -0.58022549
0.06739027 0.24423739 0.91239512 0.24500289 0.21783356 -0.16280323 0.71752282 0.64818862 -0.01627523 0.86150940 -0.09185774 -0.18562438
V TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
7.98462375 0.02505071 0.00126526 0.02486659 0.02372600 -0.15556376 -0.02644929 0.07245827 0.10318547 -0.03622826 0.06839584 -0.00364917 0.00299781
4.19216995 0.49704089 -0.06967192 0.28638067 0.21049186 0.17709356 0.00914813 -0.07350461 0.36979884 -0.06711415 0.27164423 0.00183989 0.03468424
1.67440329 -0.71303504 0.08510777 -0.15587176 -0.31639176 0.73334521 0.16087161 0.15906824 0.62264289 -0.15001178 0.60121485 -0.11210686 0.26816801
0.66666458 -0.47948319 -0.16778279 0.31582010 0.80017348 0.62472119 0.00388274 -0.15942285 0.52490962 -0.27653388 -0.66152931 -0.66273377 0.58308677
0.24241988 0.11800418 0.05404557 -0.88013352 0.43649766 -0.06681632 0.48554995 -0.85430420 0.42376888 0.43383913 -0.33843659 -0.64313782 -0.23085957
0.06739027 0.00864496 0.97817631 0.13672752 0.15562361 -0.10909452 0.85881502 0.45693856 0.09903152 0.84082834 0.08894814 -0.36684199 -0.73047081
Cr TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
8.51251479 0.01550141 -0.01045597 0.04276340 0.06510382 -0.13286058 0.00166522 0.05824482 0.14421456 -0.08258892 0.09109924 0.00256636
4.47361032 0.28674863 -0.13761598 0.41582921 0.54969055 0.15293525 -0.01936534 -0.05077907 0.29789558 -0.17254113 0.19141987 -0.01266893
1.93510080 -0.49224587 0.11001473 -0.37604895 -0.28005775 0.72311230 -0.10695752 0.25453370 0.54059229 -0.28126748 0.59104901 -0.08050059
0.78775566 -0.80935665 -0.13454554 0.23815191 0.46841009 0.63471074 -0.13023824 -0.15310335 0.49710008 -0.39249053 -0.37755687 -0.61311603
0.29376812 0.14062859 0.03012216 -0.77589399 0.60950902 0.14961957 0.50029143 -0.81676709 0.48761297 0.28573734 -0.61519667 -0.73022030
0.09628516 -0.01985825 0.97459706 0.15848260 0.15575685 0.10403719 0.84907525 0.48856166 0.33666818 0.80535867 0.29104004 -0.29020615
Cr TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
8.51251479 0.01662041 0.01952182 0.03347613 0.06751508 -0.12633884 -0.05943899 0.03631185 0.11966422 -0.10634803 0.09747119 0.00159966 0.01115048
4.47361032 0.30661322 0.16311004 0.32185653 0.58403097 0.15098281 0.04796424 -0.03516253 0.24701203 -0.22155143 0.23001760 -0.00987044 -0.02225782
1.93510080 -0.50682984 -0.15087553 -0.29968771 -0.33186297 0.71784086 0.03311044 0.27945911 0.42202596 -0.38596551 0.63907769 -0.09354006 0.17126800
0.78775566 -0.77315026 -0.09227509 0.23763964 0.53886154 0.64323576 0.12947052 -0.10173080 0.48367069 -0.42824195 -0.37342288 -0.61887993 0.55713543
0.29376812 0.08238963 0.06768057 -0.86525218 0.48566252 -0.02078527 0.79179695 -0.56401712 0.58310166 0.21696215 -0.51824078 -0.70110853 -0.12335120
0.09628516 -0.21044297 0.96806779 -0.01846783 -0.13407713 -0.17822154 0.59107115 0.76868926 0.41546929 0.74844635 0.34807015 -0.34144506 -0.80276530
Mn TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
8.54455330 0.06954904 -0.02009706 0.01006327 0.16040893 -0.12651574 -0.03352363 0.05691567 0.10355215 -0.12187871 0.14448459 0.00951332
4.84805481 0.47460828 -0.12896001 0.11082480 0.53476071 0.16893987 0.01100656 -0.04385774 0.20798278 -0.24693091 0.21486929 -0.02835167
2.16452653 -0.64155941 0.14019544 -0.12497354 -0.22702808 0.72467036 -0.01178373 0.05438810 0.32287306 -0.41486875 0.68091396 -0.04032253
0.88960058 -0.57921040 -0.19151399 0.45596746 0.61151477 0.65558798 -0.02149100 -0.01453338 0.47907718 -0.44851817 -0.30273262 -0.61863574
0.34242001 -0.11614613 0.37812984 -0.74703536 0.51169615 0.02258578 0.71637859 -0.69216717 0.65847594 0.16193903 -0.46335133 -0.66014667
0.10192423 0.09662723 0.88524058 0.45390535 0.03122411 0.00049955 0.69638784 0.71594163 0.42269089 0.72433544 0.40369552 -0.42305550
Mn TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
8.54455330 0.05554878 0.04479170 0.01561033 0.20697251 -0.12387672 -0.05048812 0.04410942 0.15276966 -0.08164544 0.12743541 0.01281050 0.00029485
4.84805481 0.41901300 0.07923218 0.17942977 0.60193957 0.16421387 0.05599980 -0.01660926 0.30203109 -0.16226057 0.17515936 -0.01825985 0.02978957
2.16452653 -0.60459358 0.01375012 -0.23701034 -0.23866769 0.64272049 0.30786680 0.14245477 0.50836534 -0.30417610 0.60735581 -0.00716463 0.05536796
0.88960058 -0.66545940 -0.12780422 0.32909808 0.60681599 0.60547694 0.23871786 0.08186082 0.58419100 -0.19949279 -0.31000153 -0.22682718 0.84918031
0.34242001 -0.05975892 0.49182191 -0.76130754 0.36858546 0.05897469 0.22880079 -0.96842361 0.51322821 0.41057682 -0.52419787 -0.60732696 0.25524326
0.10192423 -0.09696239 0.85633182 0.47275009 -0.18381507 -0.41775400 0.88893025 0.18149283 0.14940214 0.81615668 0.46185926 -0.76102203 -0.45802900
Fe TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
8.42436604 -0.12346091 -0.04339216 0.00171387 0.18038818 -0.11695999 0.00005311 0.03122085 0.17926425 -0.11902571 0.11510418 0.01888397
4.82521953 -0.23277588 -0.02013019 -0.17382307 0.45961172 0.22260591 -0.03491223 -0.02077857 0.31403398 -0.20539462 0.06139502 -0.04401274
2.19893926 0.58827203 0.00440145 0.28419646 -0.51238010 0.72296422 -0.20135886 0.11773090 0.50033874 -0.37147261 0.43152274 0.02227230
0.89166067 0.74723365 -0.21661631 -0.32356753 0.51687424 0.58763635 -0.16446342 -0.06762488 0.55995011 -0.25802854 -0.18765417 -0.34106271
0.31623054 0.07737204 0.16499335 0.85659493 0.47270304 0.21691877 0.70437742 -0.66767602 0.49866888 0.50101631 -0.60334473 -0.87882955
0.10347405 0.14200092 0.96101358 -0.22486474 0.05546774 0.14737528 0.65957560 0.73100517 0.23810367 0.69861145 0.63050048 -0.32946177
Fe TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
8.42436604 -0.16801727 -0.04475768 -0.02373497 0.06374591 -0.11175240 -0.01380747 0.03898046 0.21389965 -0.08560231 0.06836026 0.01502352 -0.01675865
4.82521953 -0.34192616 -0.02420887 -0.26311477 0.31793820 0.22276587 0.02982510 -0.02264826 0.36074680 -0.12915582 0.01499914 -0.03663394 0.04626062
2.19893926 0.67938449 0.02657534 0.41647385 -0.26423573 0.74187328 0.10962680 0.02242843 0.62066139 -0.29610536 0.29561961 0.01459179 -0.02822927
0.89166067 0.57427847 -0.17404125 -0.30457178 0.72586522 0.61318532 0.02762480 -0.00427064 0.57875745 -0.07385197 -0.25636209 -0.33880977 0.34237364
0.31623054 -0.22272918 0.21126384 0.77700943 0.54521202 -0.00291555 0.07086620 -0.99625639 0.28729107 0.68934104 -0.56143632 -0.78194070 0.41091691
0.10347405 0.11785315 0.96009461 -0.24545708 0.02991278 -0.10726634 0.99051332 0.07013922 0.14625930 0.63848841 0.72579521 -0.52153236 -0.84303606
Co TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
8.36526785 0.43998500 -0.18979877 0.21768217 0.42902944 0.06707176 -0.01301702 0.02965931 0.23620382 -0.09121535 0.14713208 0.00292173
4.37645750 -0.04086988 0.26672904 0.02737069 -0.52966181 -0.33380216 0.01409626 0.02264774 0.38548375 -0.16295074 0.30156580 -0.02625921
1.99999773 -0.81508599 -0.18216733 -0.24088290 0.09169429 -0.75458109 0.04926163 0.34809263 0.48734211 -0.22532589 0.55029627 -0.03281286
0.83429983 -0.21990548 -0.51274781 0.29221210 0.36460625 -0.53016697 -0.06389185 -0.18978647 0.59871481 -0.14728603 -0.41889612 -0.51147079
0.30748172 0.17499472 0.12585089 -0.83941037 0.38495219 -0.14206321 0.59160501 -0.75518596 0.44215536 0.52409151 -0.44740124 -0.71818059
0.09584018 -0.24778240 0.76216688 0.32224690 0.49584106 0.11587019 0.80195167 0.52068626 0.06439642 0.78612338 0.45710218 -0.46993565
Co TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
8.36526785 0.27835066 -0.09128529 0.30400918 0.54520447 0.06790445 -0.01198526 0.02512657 0.25266750 -0.13915145 0.05180989 -0.00280869 0.01338046
4.37645750 0.15942718 0.02053202 -0.05424455 -0.44753494 -0.33378458 -0.02692030 0.01488206 0.42465885 -0.25943027 0.13573159 -0.03241325 0.02093290
1.99999773 -0.84560696 0.04218388 -0.21244877 -0.07656323 -0.75777901 -0.11311112 0.30491477 0.57450524 -0.39816014 0.32881041 -0.08537722 0.17539398
0.83429983 -0.41083496 -0.27658225 0.40168780 0.44826019 -0.51439603 -0.06252651 -0.15106339 0.46645017 -0.02938182 -0.58799232 -0.62074211 0.54902082
0.30748172 0.08148606 0.23914771 -0.75574846 0.54025282 -0.20934097 0.72032433 -0.62648677 0.38155170 0.61310050 -0.37015121 -0.66292237 -0.03489292
0.09584018 -0.08140892 0.92508193 0.35636028 0.06158186 0.03634417 0.68085301 0.70061997 0.25022043 0.61485429 0.62292013 -0.40849161 -0.81607497
Ni TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
10.07742776 -0.10975784 -0.02401341 0.00087992 0.20817219 -0.18166336 -0.02915473 0.02349295 0.13008196 -0.10213250 0.03968621 -0.01749764
5.84773585 -0.12122046 -0.06763578 -0.01899402 0.56511630 0.33649877 0.04891481 -0.00188208 0.36507774 -0.28438158 0.04259381 0.05028771
2.49403283 0.59396845 -0.04570579 0.14915545 -0.56431229 0.63648981 0.25051949 0.33579923 0.54882934 -0.43618261 0.29707719 0.00576712
0.98835485 0.65888538 -0.51059953 -0.23759110 0.42733019 0.53964514 0.06048786 0.13886094 0.41501072 -0.30361999 -0.36424685 0.47092680
0.34497824 0.25255322 0.27249382 0.85750994 0.32069079 0.28889958 0.15585962 -0.92966826 0.37968323 0.41803635 -0.72339912 0.76836860
0.09946577 0.35006746 0.81104560 -0.43083440 0.18277272 -0.27197037 0.95186466 0.05583891 0.48186102 0.67193847 0.50236825 0.43008065
Ni TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
10.07742776 -0.21997475 -0.12954688 0.00722033 0.67841301 -0.15110851 0.03883825 0.09786654 0.14374061 -0.05737739 0.06817891 -0.01746677 0.01172035
5.84773585 -0.25765086 -0.22244233 -0.12584940 0.17733690 0.29632734 -0.07663613 -0.14438282 0.41568984 -0.16009522 0.12969898 0.04087844 0.01982363
2.49403283 0.63776358 0.43881092 0.22025432 -0.07109160 0.76234138 -0.01613237 0.00310833 0.58335113 -0.24148716 0.40234263 -0.02876096 0.23575031
0.98835485 0.60342174 -0.14547039 -0.25964138 0.59163728 0.52872244 -0.14096352 -0.11467274 0.54518835 -0.17979280 -0.21843662 0.26080810 0.77511545
0.34497824 -0.25979724 0.49572726 0.62910371 0.38332772 -0.11989578 0.01976420 -0.97789393 0.37178030 0.45694493 -0.71916903 0.69973214 0.23022827
0.09946577 -0.21650024 0.68867615 -0.68732285 0.07923753 0.11945514 0.98594975 -0.01181921 0.17547400 0.81953474 0.50172858 0.66298622 -0.53859301
Cu TZVP-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 1
5.80405115 0.01773461 -0.02530906 -0.00107226 0.00120906 0.00300759 0.04441662 0.41362551 -0.02065571 0.17357649 -0.00231584
2.94777759 -0.07880257 0.08072380 -0.19800449 -0.00971040 -0.00818388 -0.19159142 0.49838381 -0.01459161 0.32983878 0.00284917
1.27162121 0.23407342 -0.24425517 0.38241073 0.00061049 0.15494522 0.49902090 0.44620740 -0.11991079 0.46627512 -0.08751205
0.51717377 0.16768640 0.04842521 0.85959346 0.09975382 -0.28142852 0.82355766 0.50818136 0.14279304 -0.40126295 -0.61482304
0.19800662 -0.67590552 0.63832064 0.24586615 0.46885745 -0.82164113 -0.18451254 0.28779898 0.55451275 -0.49431980 -0.63890416
0.06168423 -0.67358613 -0.72345303 0.12330461 0.87756808 0.47076512 0.00243660 -0.20087289 0.81062173 0.48816091 -0.45400690
Cu TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 2
5.80405115 0.01968461 -0.02786331 0.00160004 0.00278394 0.02094846 0.03777994 0.43193514 -0.10104196 0.07407718 0.00050010 0.00546932
2.94777759 -0.03741104 0.03242938 -0.18844074 -0.01769223 -0.08574747 -0.16491900 0.55440088 -0.12753330 0.15869768 -0.00322347 -0.01261357
1.27162121 0.14531172 -0.13697708 0.42056964 -0.01264384 0.33120767 0.42071557 0.52653173 -0.16417157 0.34325686 -0.08283473 0.06512263
0.51717377 -0.06035608 0.31987468 0.85842274 0.22909765 0.10811117 0.82851698 0.38777638 -0.04036246 -0.46623337 -0.47713470 0.56232109
0.19800662 -0.68621330 0.64337120 -0.14982718 0.68932194 -0.67463808 0.05133929 0.23884777 0.35068536 -0.71583502 -0.60322028 0.33670467
0.06168423 -0.70891882 -0.68056075 0.16813960 0.68692715 0.64473673 -0.32449452 0.14634635 0.90662237 0.34886818 -0.63371566 -0.75232638
Cu SZV-MOLOPT-GTH
1
2 0 2 9 1 1 1
15.94251414 -0.00002558 0.00133101 -0.00276470
7.16453832 -0.00184961 -0.01203683 0.14704283
4.68507490 0.02016890 0.02668282 0.51760079
2.39624042 -0.12710655 -0.04895960 0.51726395
1.15212934 0.40168951 0.22783304 0.47542410
0.53097816 0.11900217 -0.11087269 0.38459193
0.23351729 -0.45931408 -0.60640254 0.24357784
0.09636461 -0.74040338 -0.70041294 0.09797642
0.03711349 -0.22079663 -0.27247268 0.00544262
Cu DZVP-MOLOPT-GTH
1
2 0 3 9 2 2 2 1
15.94251414 0.00115234 -0.00078919 -0.00102282 0.00350997 0.00313050 -0.00053699 0.00009592
7.16453832 -0.01936316 0.01043954 0.00928683 -0.03272724 -0.13692806 -0.05501949 -0.00110479
4.68507490 0.06934749 -0.02072733 -0.02088495 0.07165144 -0.44290947 -0.30476249 0.00294231
2.39624042 -0.20668218 -0.01973418 0.03978892 -0.12733879 -0.44610793 -0.29657054 -0.01062806
1.15212934 0.53200124 0.14041999 -0.20865730 0.41440169 -0.36062906 -0.41203094 -0.08965203
0.53097816 -0.01380865 0.16682352 0.05283990 -0.10031576 -0.43685632 0.07949038 -0.53269372
0.23351729 -0.67608544 -0.14864462 0.67077008 -0.45733268 -0.41057966 0.45382004 -0.53504263
0.09636461 -0.07671734 -0.80968821 0.66934343 0.37457688 -0.28252146 0.54987110 -0.58669490
0.03711349 0.45376654 -0.52329080 0.23153902 0.66806773 -0.12949531 0.36295900 -0.27855978
Zn TZVP-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 1
6.40081272 0.02358385 -0.02976684 -0.00487417 0.00719972 -0.00715441 -0.01324106 0.47260291 -0.00069335 0.01943827 -0.00336408
3.16779333 -0.10358545 0.10507640 0.02742828 -0.02366409 0.02347609 0.04692485 0.59380955 0.01227905 0.07599763 0.01632603
1.34170354 0.28310991 -0.25718821 -0.25618095 0.22802902 -0.27890127 -0.30984085 0.56519209 -0.12207441 0.21062615 -0.01040896
0.54541842 0.25942028 0.05678241 0.94172450 -0.18865224 0.35286711 0.79986129 0.31138575 0.30048271 -0.30571263 0.45475857
0.22222179 -0.68512495 0.57851632 0.06205254 -0.78449565 0.39046432 -0.45130728 0.04905354 0.52084730 -0.69750034 0.69477460
0.07983005 -0.60980944 -0.76421315 0.20712241 -0.54439678 -0.80289115 0.24117429 -0.07229984 0.78954089 0.60787845 0.55686326
Zn TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 2
6.40081272 0.02970191 -0.02381480 -0.00474371 0.00308251 0.00462651 0.00859269 0.47013885 -0.01500447 0.04986504 -0.00367491 0.00127604
3.16779333 -0.12451103 0.07907819 0.02485190 -0.01518633 -0.00878397 -0.00763513 0.58775162 -0.01606584 0.11530133 0.01812129 -0.00430226
1.34170354 0.32551438 -0.19554289 -0.24659251 0.21873807 -0.19982355 -0.25295648 0.54811414 -0.17269928 0.23993621 -0.01711670 0.07083874
0.54541842 0.28081501 0.16721172 0.92563386 -0.30385009 0.22302965 0.85527485 0.33579675 0.34726571 -0.27447179 0.47167020 0.25373948
0.22222179 -0.79702286 0.40825060 0.08243697 -0.59988766 0.64395790 -0.44722063 0.10092058 0.62327560 -0.56809851 0.68358862 0.49886995
0.07983005 -0.40441648 -0.87195995 0.27378482 -0.70691120 -0.70395169 -0.06617802 -0.10071724 0.67869417 0.72703440 0.55641617 -0.82565536
Ga TZVP-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 1
7.06665397 -0.01461527 -0.01585752 0.07788898 0.00987775 -0.02670579 -0.04459725 -0.49232413 -0.03411313 0.05475613 0.00656986
3.42836918 0.01141702 0.02703978 -0.35847150 -0.02207662 0.06563850 0.12455371 -0.60653605 -0.09213115 0.01896928 -0.00935367
1.43006411 0.18369064 0.06495510 0.89918937 0.22820536 -0.35517526 -0.24227601 -0.55702298 -0.13416225 0.31829840 0.04344103
0.57161093 0.15593853 -0.02909213 -0.18943943 -0.28204868 0.58573408 0.57421044 -0.26570808 0.28260539 -0.88995687 0.60344539
0.23219697 -0.91332401 -0.32905530 0.14481191 -0.75398461 0.18063727 -0.62231946 -0.09276170 0.66502777 0.17746018 0.53090721
0.07656167 -0.32777465 0.94110280 -0.00567301 -0.54707688 -0.70222125 0.45475340 -0.01583849 0.67098502 0.26797894 0.59327348
Ga TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 2
7.06665397 0.00297051 -0.03478218 0.07698693 0.00633552 -0.02937291 -0.05228606 -0.48176806 -0.06647516 0.10345008 0.00410291 0.00636240
3.42836918 -0.06609271 0.11246707 -0.35270253 -0.01379878 0.07545092 0.14645451 -0.59615866 -0.12739845 0.05995146 -0.00240185 -0.02051392
1.43006411 0.36352061 -0.13808780 0.84051348 0.17571930 -0.36169497 -0.25033913 -0.51440211 -0.18025743 0.37640150 0.01087979 0.16994023
0.57161093 0.12558068 0.00941846 -0.11033581 -0.19795166 0.58104617 0.61844160 -0.36519837 0.29360360 -0.82029430 0.52020846 0.81672011
0.23219697 -0.84990718 -0.43411690 0.24532910 -0.73342440 0.31268294 -0.59218394 -0.11825458 0.66429449 0.09373930 0.57500000 -0.16495286
0.07656167 -0.35406634 0.88234173 0.30141445 -0.62593608 -0.65363282 0.42425904 -0.02304045 0.64758606 0.40293426 0.63136138 -0.52575453
Ge TZVP-MOLOPT-SR-GTH
1
2 0 2 4 3 3 1
3.75162635 -0.06483880 0.02872933 -0.14903724 -0.00636526 -0.08555241 0.23270756 -0.01979894
1.41917236 0.49307423 -0.19060524 0.83289183 -0.01825485 -0.25169478 0.93555745 0.09689176
0.32242832 -0.73034663 0.43324731 0.52775484 -0.91020147 0.40357635 0.09276309 0.83920494
0.11073993 -0.46826013 -0.88042094 0.07452467 -0.41371430 -0.87547510 -0.24894669 0.53474765
Ge TZV2P-MOLOPT-SR-GTH
1
2 0 2 4 3 3 2
3.75162635 -0.07895785 0.03510157 -0.13492389 0.19278910 -0.03025275 0.18992766 0.01390439 -0.04721043
1.41917236 0.57554060 -0.20278921 0.77604413 0.70524593 -0.03933818 0.65370370 -0.04095751 0.19608027
0.32242832 -0.69679111 0.37442454 0.61161811 -0.57194035 0.50259061 0.64829083 0.24120222 0.95253917
0.11073993 -0.42071466 -0.90412979 0.07398873 -0.37194728 -0.86309904 0.34105418 0.96951052 -0.22801936
As TZVP-MOLOPT-SR-GTH
1
2 0 2 4 3 3 1
1.09862414 0.44345396 0.05194639 0.87752695 0.36224833 -0.48874860 -0.17015583 -0.23201507
0.88929330 -0.57814501 0.15989820 0.12517337 -0.44199022 0.57885142 0.26856031 0.40827907
0.23471097 -0.65895255 0.16987093 0.43977299 -0.21357987 0.23387522 -0.94770587 0.86676851
0.09798186 0.18675781 0.97101906 -0.14449150 -0.79234111 -0.60939168 0.02785569 0.16789749
As TZV2P-MOLOPT-SR-GTH
1
2 0 2 4 3 3 2
1.09862414 0.26239263 -0.75248475 -0.05753590 0.59264579 -0.14999429 -0.16408973 -0.34706891 -0.03765871
0.88929330 -0.24282966 0.54442401 0.09931122 -0.70717054 0.19268350 0.25165332 0.54868769 -0.00359569
0.23471097 -0.85353040 -0.36847327 0.36444574 -0.36207211 -0.28204314 -0.88779225 0.58145557 -0.65526247
0.09798186 0.37903789 0.03995805 0.92412456 -0.13260687 -0.92780733 0.34866902 -0.49030032 -0.75445344
Se TZVP-MOLOPT-SR-GTH
1
2 0 2 4 3 3 1
1.46568927 0.35746341 -0.07509837 0.70630616 0.30323680 0.13592115 0.56497703 0.19401975
1.02975238 -0.11260430 0.15209634 -0.59649191 -0.37290958 -0.18161402 -0.63166046 -0.46580330
0.30357547 -0.77975852 -0.57237509 0.20198637 -0.83100444 -0.19074224 0.52205408 -0.80188089
0.10717315 -0.50151453 0.80225538 0.32331180 -0.28003129 0.95507025 -0.09625780 -0.31995415
Se TZV2P-MOLOPT-SR-GTH
1
2 0 2 4 3 3 2
1.46568927 0.50910194 0.46381888 0.40374211 0.06018140 0.38581037 0.52905234 0.12461733 -0.21823624
1.02975238 -0.24276257 -0.37517894 -0.43166157 -0.06912093 -0.47680943 -0.57993709 -0.27789859 0.55270049
0.30357547 -0.72749256 0.01889416 0.66878102 -0.50318423 -0.65131119 0.56743920 -0.71686508 0.37178266
0.10717315 -0.39068674 0.80234395 -0.45099062 -0.85930561 0.44676264 -0.24857462 -0.62717410 -0.71321298
Br TZVP-MOLOPT-SR-GTH
1
2 0 2 4 3 3 1
1.73739274 0.32600552 -0.10935245 0.49973357 0.25093277 0.11792214 -0.33114240 0.12176399
0.99574304 -0.20929045 -0.05327594 0.86009869 -0.34540939 -0.02566445 0.84407399 -0.43124694
0.33758878 -0.91704052 -0.12827970 -0.02878712 -0.74137996 -0.53299926 -0.38488891 -0.87759298
0.11588704 -0.09462873 0.98424999 0.09832548 -0.51776526 0.83746492 -0.17246548 -0.17038239
Br TZV2P-MOLOPT-SR-GTH
1
2 0 2 4 3 3 2
1.73739274 0.40277564 -0.10160753 0.04711109 0.20942229 0.05898233 -0.38911021 -0.00724956 -0.14889094
0.99574304 0.03861832 -0.60821019 0.78280042 -0.22435832 0.04303810 0.87371539 -0.01519181 0.49504720
0.33758878 -0.91372208 -0.10237173 0.02853934 -0.85284483 -0.44014359 -0.25513441 -0.40920420 0.77838280
0.11588704 -0.03731444 0.78056153 0.61983026 -0.42244685 0.89495387 -0.14184887 -0.91228755 -0.35620214
Br SZV-MOLOPT-GTH
1
2 0 1 6 1 1
2.90898813 0.17489263 -0.03464775
2.04918126 -0.53983345 -0.13611902
0.80287938 0.07234182 0.27617408
0.39657172 0.71254586 0.67953035
0.17258633 0.40445115 0.63442186
0.06927289 0.03816719 0.19936506
Br DZVP-MOLOPT-GTH
1
2 0 2 6 2 2 1
2.90898813 0.16959197 -0.07993901 -0.03875171 0.00383767 0.02151149
2.04918126 -0.53006897 0.15730031 -0.13636869 0.14101273 -0.03515459
0.80287938 0.08595297 0.14234397 0.27414710 -0.20368785 0.34359935
0.39657172 0.67587300 -0.39806312 0.72268266 -0.44182122 0.88921489
0.17258633 0.46669113 0.63718738 0.59640356 0.46169556 0.28477525
0.06927289 0.09095394 0.61979235 0.16363930 0.72817798 0.09187405
Br TZVP-MOLOPT-GTH
1
2 0 2 6 3 3 1
2.90898813 0.13238608 -0.04523003 -0.31266477 -0.03832029 0.00172081 -0.01687205 0.02262236
2.04918126 -0.46183837 0.09698025 0.58262027 -0.14314904 0.13814063 0.06415242 -0.03765127
0.80287938 0.11414038 0.11515739 0.25835704 0.27835327 -0.20252068 0.04343249 0.35612298
0.39657172 0.69786033 -0.43647134 0.09480423 0.75366048 -0.41367437 -0.35563037 0.87829154
0.17258633 0.51841144 0.63662973 0.43521071 0.55014464 0.47325910 0.68052756 0.30419379
0.06927289 0.01979283 0.61602209 -0.54557291 0.17290495 0.73810495 -0.63570645 0.08554027
Br TZV2P-MOLOPT-GTH
1
2 0 2 6 3 3 2
2.90898813 0.17474264 -0.08104947 -0.16027612 -0.03612698 0.02148939 -0.02191533 0.00335694 -0.04797273
2.04918126 -0.53917850 0.14041913 0.29627228 -0.12486606 0.11268594 0.08417581 -0.00021709 0.09218159
0.80287938 0.06976651 0.17019458 0.16081688 0.25311189 -0.16972410 -0.07182810 0.24387316 -0.35157495
0.39657172 0.71462335 -0.30583722 -0.02508077 0.67995731 -0.58776505 -0.24565757 0.87417806 -0.31459350
0.17258633 0.40300643 0.69361076 0.53511617 0.59854768 0.41716125 0.68192999 0.36493964 0.82951949
0.06927289 0.02799068 0.60837075 -0.75742582 0.31374576 0.66222545 -0.67963131 0.20771697 0.28022235
Br TZV2PX-MOLOPT-GTH
1
2 0 3 6 3 3 2 1
2.90898813 0.12134306 -0.06025887 -0.14824146 -0.03897602 0.01952093 -0.01410486 0.00598821 -0.04240901 0.04210749
2.04918126 -0.42363576 0.12044173 0.35781454 -0.14385631 0.07407306 0.08511677 -0.00504031 0.08023521 -0.07395310
0.80287938 0.16464418 0.15833325 0.17208229 0.26124480 -0.14136757 0.03382378 0.23253821 -0.34698666 0.15836644
0.39657172 0.55234022 -0.39726347 -0.43974142 0.78098450 -0.43656359 -0.30237921 0.84576064 -0.37581220 -0.52430383
0.17258633 0.65804846 0.58847810 0.36927035 0.47900591 0.36740860 0.78967620 0.38181836 0.78076230 0.34449957
0.06927289 -0.20147807 0.67280644 -0.70046256 0.26486590 0.80533873 -0.52572849 0.29115012 0.34718794 0.75769618
Rb TZVP-MOLOPT-SR-GTH
1
2 0 2 7 4 3 1
7.10723069 -0.06313197 0.03596190 0.00265537 -0.00520573 0.05623077 -0.00255936 -0.01274653 -0.00000781
2.41440626 0.48882424 -0.20121868 -0.02935057 0.00337765 -0.24764609 -0.00774987 -0.02185472 -0.01736006
1.13462843 -0.10031656 0.12939629 0.12194328 -0.03023994 0.29705830 0.09223837 0.31967523 0.14205246
0.48381614 -0.81929607 -0.16129710 0.03940933 -0.30296599 0.74995515 -0.25349190 0.13726635 0.50755502
0.19869037 -0.26176460 0.06247093 0.09510487 0.94319864 0.50383010 0.23371404 -0.09035530 0.67968161
0.07849663 -0.07171775 0.53483008 -0.82971777 0.00369665 0.16422632 -0.09571983 -0.93037049 0.46254180
0.02977323 0.04573427 0.79089304 0.53407090 -0.13274529 0.06338855 0.92918394 -0.06761849 0.21446591
Rb TZV2P-MOLOPT-SR-GTH
1
2 0 2 7 4 3 2
7.10723069 -0.05465902 0.04692484 0.01026654 -0.00632389 0.04363238 0.00816991 -0.03645624 0.00217061 0.00341510
2.41440626 0.43778937 -0.29345141 -0.07507050 0.01398202 -0.22507846 -0.05571062 0.09005319 -0.02137836 -0.00054119
1.13462843 -0.07513771 0.12677524 0.09873209 -0.02980852 0.43656340 0.18509405 0.28317120 0.11197908 -0.08902658
0.48381614 -0.83058850 -0.01417525 0.08439499 -0.30370033 0.80004008 -0.01208838 -0.10761782 0.20395663 -0.56910825
0.19869037 -0.24632167 0.11188399 0.10140772 0.94323252 0.24524109 0.13959167 -0.63183264 0.53608162 -0.46642047
0.07849663 0.04461921 0.75019003 -0.62982829 -0.04275348 -0.20427729 -0.00154159 -0.70568555 0.41537613 -0.17962471
0.02977323 0.21717432 0.56578117 0.75526239 -0.12299038 -0.12211372 0.97104862 0.03986539 0.69676381 0.64681143
Sr TZVP-MOLOPT-SR-GTH
1
2 0 2 6 4 3 1
7.29011189 0.08355214 0.00775793 0.08144482 -0.10548169 0.04747380 0.00040832 -0.02261880 -0.00110176
2.53677677 -0.62079264 -0.01271551 -0.39929843 0.46765211 -0.26434852 -0.01346886 0.10424211 -0.02775638
1.28309955 0.24098717 -0.07670201 0.37612029 -0.20338876 0.35173499 0.02756689 -0.13550801 0.19129721
0.53244984 0.66710332 0.02742066 -0.71900369 0.11170357 0.86145056 0.09000998 0.33505082 0.46335768
0.21162806 0.30715081 -0.33561111 0.37788490 0.80086667 0.23423170 -0.02755972 -0.92489195 0.76954148
0.05084130 0.10095670 0.93835400 0.18082513 0.27375723 0.08477643 -0.99508651 0.05074824 0.39463822
Sr TZV2P-MOLOPT-SR-GTH
1
2 0 2 6 4 3 2
7.29011189 0.02961844 -0.01710126 0.12989796 0.00488608 0.05130256 0.00283822 -0.01645082 0.00051076 -0.00201083
2.53677677 -0.28461487 0.05306694 -0.76669935 -0.13220309 -0.28099394 -0.01623745 0.05200403 -0.01413038 -0.02530696
1.28309955 0.04129213 -0.20035481 0.53718555 0.01963020 0.37402237 0.00977643 -0.04467881 0.07227292 0.20122341
0.53244984 0.82147473 0.50104894 -0.15935337 0.12166681 0.77151699 0.03589431 0.51361209 -0.04301093 0.75767293
0.21162806 -0.07697821 -0.16182072 -0.12964420 0.97478457 0.41927443 0.11875745 -0.85092400 0.54927861 0.52711749
0.05084130 -0.48545413 0.82432604 0.25402598 0.13078744 0.08653443 -0.99208920 -0.08461509 0.83127599 -0.32702222
Y TZVP-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 1
7.16982956 0.06600950 0.01651088 0.01864106 0.02852143 -0.04198022 -0.00121720 -0.00168087 -0.00121255 0.00289025 0.00554265 -0.00578123
2.70092247 -0.52795236 -0.07074963 -0.14115858 -0.12230278 0.24272382 0.03772973 -0.06017622 -0.03153277 -0.00854195 -0.05480664 0.04518215
1.37625111 0.06272432 0.01705506 0.28986193 0.10050849 -0.25877504 -0.15135973 0.35322910 0.27304612 -0.03003824 0.25425396 -0.20530261
0.65691698 0.77093523 -0.15987100 -0.07819186 -0.46090168 -0.76768538 -0.13055987 0.22084079 0.48570496 -0.40236515 0.15738590 -0.52308367
0.28195158 0.28491889 -0.03151515 0.39505039 0.74906450 -0.48302084 -0.07127627 -0.38857891 0.42489651 -0.55588704 -0.53829809 -0.80573129
0.11456735 0.19351897 0.48919086 -0.75068212 0.35406831 -0.21949036 0.71536431 -0.51384711 0.71264576 0.61025759 0.12671340 -0.17560763
0.04158710 -0.00228494 0.85356392 0.41231591 -0.27428863 -0.03914450 0.66467506 0.63859387 0.01181939 0.39458073 -0.77571193 -0.04602723
Y TZV2P-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 2
7.16982956 0.05578059 0.01137663 -0.02203949 -0.06705311 -0.03982641 -0.00033367 -0.01450682 0.00329685 -0.01318051 -0.02607465 0.00065814 0.01275024
2.70092247 -0.47392789 -0.03386714 0.15167724 0.37632055 0.25214991 0.01317587 -0.00188913 -0.02604717 0.03522754 0.03752203 0.01943127 -0.06676194
1.37625111 0.15588141 -0.04119195 0.18252373 0.07569367 -0.35538900 -0.05888352 0.34660403 0.16325138 -0.00329697 0.25180181 -0.15097482 0.21725738
0.65691698 0.72164046 -0.07608272 -0.24172909 -0.22584485 -0.81128864 -0.01266590 0.05510148 0.43106136 -0.03053085 0.68644817 -0.58797025 0.20479989
0.28195158 0.39347717 -0.29375888 0.05168883 0.83494925 -0.37450285 -0.12973149 -0.54812160 0.82457484 -0.34756584 -0.39658114 -0.72905432 0.12786779
0.11456735 -0.12004590 0.39819890 -0.84863629 0.27473242 -0.01417547 0.65417802 -0.60169247 0.31083552 0.82378741 0.14554189 -0.31012905 -0.67442739
0.04158710 0.24079370 0.86393379 0.40237436 0.15663056 -0.09945023 0.74257623 0.46275732 0.10150556 0.44521296 -0.53370209 -0.05847520 -0.65957110
Zr TZVP-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 1
7.56838579 -0.07494678 0.02672045 -0.01890717 0.02680985 -0.02324857 0.00316137 -0.02456742 -0.00272245 -0.00723178 -0.01058568 -0.00010707
2.94087013 0.55734161 -0.14286530 0.06871242 -0.12306158 0.27630707 0.00426364 0.08649121 -0.02295125 0.02795592 0.01095762 0.01142015
1.47854973 -0.19482175 0.00491029 0.20116138 0.08134886 -0.46300606 -0.09482789 0.28868872 0.26710259 0.03477506 0.32208495 -0.17873490
0.69965275 -0.73542774 0.05400737 -0.14698801 -0.43732182 -0.74115171 -0.07869857 -0.18980644 0.60283028 -0.21883333 0.20269104 -0.58066030
0.31457540 -0.30336402 -0.14468354 0.11285771 0.85804085 -0.36622651 0.03980020 -0.24321917 0.67255500 -0.19072185 -0.51786668 -0.70115285
0.12986860 0.11106957 0.52801975 -0.78805464 0.22327186 0.02998281 0.69988356 -0.62314263 0.33379070 0.80208343 0.35704470 -0.37104303
0.04685057 0.02403448 0.82231164 0.54688460 0.01358851 -0.15624533 0.70239944 0.65198600 -0.03116459 0.51995787 -0.67770103 -0.03832446
Zr TZV2P-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 2
7.56838579 -0.07918409 0.00183197 -0.01618756 0.02762458 -0.02914931 0.00750109 -0.02209310 -0.00223699 -0.00345219 -0.01593511 0.00207573 0.00488823
2.94087013 0.56430025 0.02705239 0.02437910 -0.16849717 0.28064746 -0.07607317 0.00946959 -0.01623996 0.02709014 0.00447517 -0.00068627 -0.03413512
1.47854973 -0.13078079 -0.04584452 0.17243050 0.16967608 -0.33684463 0.09550747 0.48688771 0.18683211 -0.10768181 0.60551360 -0.13001697 0.22812668
0.69965275 -0.78048073 -0.08201248 0.17100212 -0.31244102 -0.74156475 0.16117087 0.11394734 0.47230181 -0.34460310 0.47183677 -0.56597796 0.40997068
0.31457540 -0.11718019 -0.34678002 -0.10715830 0.85718574 -0.43443414 0.09734934 -0.32465059 0.69100220 -0.32463025 -0.59051574 -0.64354467 0.17915210
0.12986860 -0.17849397 0.43260515 -0.86154191 0.02551640 0.03689234 0.62997141 -0.63319415 0.49098396 0.64853087 0.19474230 -0.47968524 -0.61315270
0.04685057 -0.05873700 0.82645838 0.43177801 0.33017835 0.25867098 0.74345007 0.49299670 0.15233755 0.58560264 -0.15432426 -0.13605909 -0.60880330
Nb TZVP-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 1
3.44568833 0.65152503 0.03274545 0.17740792 -0.03971741 -0.59693251 -0.16931050 -0.13048668 0.47579788 0.02194201 0.06203351 -0.16885517
3.36175407 -0.71963720 0.00231407 -0.14122214 -0.04998528 0.69128966 0.14823534 0.05282140 -0.46974081 -0.03356984 -0.13156195 0.21588772
1.40276935 -0.01823940 -0.09251245 0.29771059 -0.06862805 -0.25254759 0.09266150 0.52362736 -0.35297668 -0.00426375 0.51841811 -0.21489662
0.63810753 0.12570454 -0.29599227 -0.23023699 -0.00438006 -0.27749807 0.21661087 -0.16357433 -0.52175812 -0.25426356 0.18258558 -0.67964740
0.29791645 0.01107664 -0.10454990 -0.07970808 0.98348642 -0.05780459 -0.17362750 -0.04045318 -0.32033589 0.06753858 -0.77448096 -0.56339484
0.13453118 0.16182913 0.63646823 -0.69847987 -0.01685928 0.12211561 -0.57255530 -0.61384166 -0.22924099 0.69582747 0.25063704 -0.31498790
0.05168792 -0.12325487 0.69766031 0.55920888 0.15383508 0.08216518 -0.73204353 0.54845503 0.03113459 0.66707282 -0.11878040 -0.01217189
Nb TZV2P-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 2
3.44568833 0.65236776 0.11342887 0.13601039 -0.00952481 -0.63555807 -0.03550193 -0.04808300 0.47422424 0.06298342 -0.03584374 -0.16030502 0.36259456
3.36175407 -0.71624045 -0.10558834 -0.10416061 -0.07072607 0.70624079 -0.00188818 -0.06317235 -0.48312281 -0.04106310 -0.04277455 0.18972948 -0.41943809
1.40276935 0.01386039 -0.12578314 0.28428657 0.02550402 -0.12197628 0.13520382 0.64195491 -0.22298048 -0.30266346 0.60673141 -0.12196672 0.26030255
0.63810753 0.14349662 -0.30032729 -0.15000304 -0.03619614 -0.24629895 0.25329357 -0.07013855 -0.44316998 -0.39816055 0.13102600 -0.55086651 0.39738926
0.29791645 -0.02979760 0.13744675 -0.18037116 0.96902370 -0.10602667 -0.15171765 -0.09172904 -0.48028654 0.24386825 -0.62234673 -0.57044175 -0.10591695
0.13453118 0.03238169 0.67971629 -0.62642824 -0.23166910 -0.09871826 -0.62034274 -0.50581784 -0.25037237 0.59718209 0.38403737 -0.50390853 -0.44917849
0.05168792 -0.19671317 0.62374777 0.66512095 0.01640075 0.02759613 -0.71306029 0.55893278 -0.04714142 0.57281040 0.27711838 -0.20161259 -0.50392610
Mo TZVP-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 1
2.54027325 -0.65227950 0.10428684 0.09975416 0.07859342 0.53134951 0.04318302 0.08676828 -0.25566595 0.14906536 0.01368130 0.10155131
1.99999622 0.42176470 -0.27351727 -0.41870451 0.32739264 -0.69149528 0.04469464 0.01112396 0.49550220 -0.28650550 0.02537894 -0.15779649
0.89404038 0.57037551 0.31293142 0.55221418 -0.25078936 -0.42766148 -0.16814611 -0.00216873 0.36867389 -0.22622605 0.65952656 -0.42501398
0.43925661 0.25070898 0.07242327 -0.43545118 0.13520490 -0.13369209 -0.11448261 -0.65471603 0.51040400 -0.31475269 -0.33534947 -0.74317833
0.18949780 0.05897561 -0.60445662 0.21592943 -0.38961992 0.11299613 -0.85128438 -0.12840758 0.50659864 0.67910446 -0.06271397 -0.45228422
0.08380221 -0.07049200 -0.28378777 -0.34985826 -0.66818015 0.12470846 -0.21503142 -0.38324032 0.14308814 0.10382106 -0.60102388 -0.15857135
0.05294876 -0.00394134 -0.60434928 0.38878155 0.45518465 -0.10204768 -0.42875939 0.63271486 0.12475337 0.52295788 0.29423022 -0.04616054
Mo TZV2P-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 2
2.54027325 -0.60367685 0.18419515 0.05359046 -0.04176472 0.53350784 -0.08169447 -0.04959995 -0.26124187 0.12171173 0.06897349 0.10751295 0.03916506
1.99999622 0.21104974 -0.07111059 -0.39660581 0.37346679 -0.64235584 0.25035392 0.17149171 0.51006916 -0.24555715 -0.07691197 -0.16500257 -0.06265111
0.89404038 0.63213782 -0.09522737 0.21530058 0.34695192 -0.43751260 -0.05062829 0.12757580 0.41639819 -0.31248174 0.52285715 -0.53832451 0.53492090
0.43925661 0.33554497 0.27658837 -0.02502313 -0.57577900 -0.32287278 -0.33113607 -0.65231424 0.50912595 -0.24394803 -0.35905781 -0.70735410 -0.18677323
0.18949780 0.05449189 -0.62564460 0.50684337 -0.40763172 -0.08233960 -0.84935120 0.14300786 0.46369958 0.72118411 0.05393022 -0.32639587 -0.52719796
0.08380221 -0.16353002 -0.69266690 -0.49320981 -0.00492212 -0.01314018 -0.20986918 -0.12453100 0.09835831 0.29740544 -0.60101372 -0.22424763 -0.18307220
0.05294876 -0.22165780 -0.06501884 0.54102244 0.49060506 -0.01147978 -0.23020008 0.70027263 0.11955669 0.39896859 0.47212196 0.11937652 -0.60171688
Tc TZVP-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 1
3.16422477 -0.60139546 -0.11286182 -0.19402010 0.53721613 -0.06961514 -0.38961019 0.34001110 -0.65516913 0.03192786 -0.20063263 0.42501985
3.11153346 0.77292148 0.12937748 -0.06778261 0.37631999 0.33785971 0.29554454 -0.47562273 0.65772600 -0.10817186 0.15933484 -0.40835230
1.92360122 -0.07195111 0.03617104 0.19423029 0.00507240 -0.37060005 0.27415517 0.35293404 0.07934339 0.21238589 0.10198669 -0.06213965
0.88742826 -0.07167792 0.17317876 0.22599202 0.08950475 -0.68737981 0.18226404 0.01713624 0.10708293 0.26173039 0.45715480 -0.44863284
0.38759257 0.02421213 0.27736610 -0.34470101 0.61783052 -0.39345787 -0.28179936 -0.25441299 0.33789692 0.02792369 -0.82695297 -0.60861264
0.15137564 0.12782683 -0.59992174 -0.68568868 -0.16829838 -0.02415426 -0.75215330 -0.20909626 0.06888599 0.80848435 -0.15999826 -0.27738515
0.05289794 0.11694134 -0.70879221 0.52912774 0.38949502 0.34025965 -0.08561902 0.65182219 -0.03831693 0.46823309 0.07427313 0.01104083
Tc TZV2P-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 2
3.16422477 -0.68670057 -0.22304832 -0.21433411 0.41179059 -0.08365785 -0.46750823 0.05341600 -0.66578477 0.16044093 0.02826545 0.44591228 -0.08578242
3.11153346 0.66981855 0.10922171 -0.40601065 0.44853974 0.35097497 0.45472188 -0.23161779 0.65096758 -0.20720824 0.00574321 -0.43866865 0.05884100
1.92360122 -0.07002218 0.05214678 0.00173142 0.30237874 -0.38336540 0.09774910 0.46681684 0.11752660 0.11377233 0.01920958 -0.03967506 0.07135369
0.88742826 -0.08355684 0.17945084 0.01921205 0.58819596 -0.65472253 0.09970197 0.17989840 0.17034386 -0.09467945 0.34372183 -0.36562838 0.61803259
0.38759257 -0.12289849 0.16726296 -0.42832209 0.11837486 -0.38591740 -0.25739070 -0.47798638 0.23704099 0.38220122 -0.00200974 -0.58903491 -0.12298326
0.15137564 0.07886840 -0.71220266 -0.55519137 -0.18491743 0.13593599 -0.62724504 -0.22692685 0.18182302 0.86566513 -0.09533462 -0.34949514 -0.52525071
0.05289794 0.21581549 -0.60678551 0.54511180 0.37898041 0.35605684 -0.30900223 0.64284661 -0.02990447 0.11815762 0.93357466 -0.06606698 -0.55777261
Ru TZVP-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 1
2.78748585 -0.01732676 0.29916691 0.59654070 0.52953751 -0.68193324 0.11264438 -0.11193022 0.65952339 0.01649806 -0.03479680 0.39809630
2.67151381 0.58308369 -0.41535304 -0.30191317 0.62376185 0.70807068 0.03834803 -0.06047063 -0.71819888 0.02186076 -0.09782306 -0.42185552
1.59575129 -0.36318658 0.43246445 -0.21323664 0.50093602 0.01355893 -0.33465892 0.58039497 -0.06228405 -0.27243032 0.66621277 -0.06543178
0.82152706 -0.36161462 0.06137914 -0.42143726 0.10587718 0.15803601 -0.02562213 -0.11836355 -0.16935644 -0.15200260 -0.04681057 -0.47982991
0.37634636 0.07372143 0.26471271 -0.04530746 0.12322664 0.00856587 -0.39760967 0.02682676 -0.10925920 -0.22147364 0.08591578 -0.51731316
0.19269694 -0.61793731 -0.67905439 0.15315179 0.23036477 0.01371850 -0.40400170 -0.78369197 -0.05858539 0.67104357 -0.32696613 -0.35358468
0.06809756 0.09880388 -0.12649280 0.55172472 -0.01056313 -0.09045535 -0.74288409 0.13436476 -0.03589634 0.63448940 0.65490517 -0.19079872
Ru TZV2P-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 2
2.78748585 -0.05493897 0.24882782 0.63713398 0.38560456 -0.69691574 0.03157535 -0.05939925 0.65424692 0.07865925 0.01079476 0.37820267 0.11427628
2.67151381 0.35328015 -0.59324564 -0.22220841 0.68235630 0.69278889 0.08978748 -0.12683959 -0.71396448 -0.03739808 -0.12401207 -0.39274437 -0.16578052
1.59575129 -0.36572208 0.45515957 -0.15385071 0.58788638 0.09677971 -0.23254246 0.61145770 -0.04946345 -0.32515183 0.58153790 -0.09182191 0.20919246
0.82152706 -0.30840230 0.15210894 -0.41743980 0.06684370 0.14923948 -0.03208690 -0.13272142 -0.15283748 -0.15795623 -0.06396930 -0.50270503 0.45213639
0.37634636 0.06509528 0.20774176 -0.02749849 0.18162381 0.05103781 -0.37321631 0.00177991 -0.10122293 -0.25181809 0.23418727 -0.54542957 0.15686239
0.19269694 -0.79377036 -0.54693662 0.15562425 0.00119760 -0.01035017 -0.51382677 -0.70979423 -0.11527821 0.69312807 -0.25307589 -0.32022199 -0.18451893
0.06809756 0.09487600 -0.11636432 0.56725885 0.05130198 -0.00113130 -0.72974467 0.29167951 -0.11346634 0.56382741 0.72341896 -0.20380246 -0.80784646
Rh TZVP-MOLOPT-SR-GTH-q9
1
2 0 3 6 3 3 3 1
3.90272145 0.00940490 0.02679474 0.06993907 -0.01005869 0.03213549 0.06068864 -0.15332950 -0.10058083 -0.06077101 0.01306282
1.99983027 -0.08796714 -0.16272951 -0.36622988 0.04947125 -0.13208142 -0.29854059 0.47640846 0.30895791 0.22131644 -0.05251921
0.87988763 0.22547585 0.60277133 0.41784005 -0.20987164 0.44086142 0.59664010 0.50474338 0.46482702 0.06925104 0.18092308
0.36379444 0.34128812 -0.56339811 0.69990157 0.19463512 -0.57671712 0.72145545 0.53201574 -0.04473975 -0.27626458 0.78663436
0.14009673 -0.77004880 -0.32451663 0.24362633 0.87325913 -0.05845251 -0.07146022 0.43882645 -0.73397633 -0.28556355 0.54344664
0.04256204 -0.48154048 0.43213353 0.37037535 0.39107668 0.67167230 0.16002022 0.13838267 -0.37100061 0.88581124 0.22407603
Rh TZV2P-MOLOPT-SR-GTH-q9
1
2 0 3 6 3 3 3 2
3.90272145 0.02725493 0.03615653 0.07171222 -0.03347658 0.01405971 0.06716959 -0.16194648 -0.08683855 -0.03588649 0.00764316 0.02802474
1.99983027 -0.17366423 -0.20343198 -0.30621127 0.15613950 -0.05094749 -0.30332489 0.50290503 0.26799539 0.15438327 -0.03156851 -0.10620524
0.87988763 0.38029183 0.57663260 0.12408850 -0.44525697 0.22894010 0.51749886 0.55472878 0.38968565 0.24715758 0.10570070 0.34968294
0.36379444 0.33419955 -0.42049492 0.80371327 0.10627762 -0.52074489 0.72169145 0.51721134 -0.07140967 -0.46336105 0.72664432 0.44826700
0.14009673 -0.78937100 -0.10499863 0.33410996 0.87251318 0.13367946 0.21483846 0.36724663 -0.78472550 -0.17868460 0.49577017 0.02166691
0.04256204 -0.29946638 0.66103123 0.35792398 0.06059552 0.80978248 0.26207456 0.10372166 -0.38456363 0.81679829 0.46257144 -0.81501174
Rh TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
3.15781744 0.53046274 -0.15709055 -0.20960124 0.28425877 -0.53419647 0.03382144 -0.15517762 -0.38601497 0.11240851 -0.16297382 0.13769323
2.68329108 -0.11164199 0.01551602 0.27164203 0.12008903 0.57557561 -0.07387257 0.23290139 0.57992601 -0.16976438 0.19413634 -0.18685711
1.14078610 -0.74588691 -0.00161127 0.22379863 -0.00061520 0.45671359 -0.17127396 0.20233626 0.28178918 -0.40235767 0.55320592 -0.24320958
0.49208101 -0.21280294 -0.25372005 -0.08903200 0.89749318 0.35987422 0.23374970 -0.41526195 0.55856191 -0.00864911 -0.60370435 -0.77447639
0.19254390 -0.27618244 0.41476896 -0.84277289 -0.00073252 0.17413431 0.73790648 -0.39808918 0.34886756 0.67965228 -0.04166865 -0.48900253
0.06648662 0.16803641 0.85946033 0.33763775 0.31508832 -0.12217747 0.60408549 0.74149808 0.03966294 0.57848998 0.51334064 -0.21917331
Rh TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
3.15781744 0.58143906 -0.21084016 0.15564204 0.29908585 -0.54693433 -0.05022802 -0.09797883 -0.40852302 0.10063298 -0.07643388 0.13844075 -0.02119070
2.68329108 -0.20874303 0.09585304 0.16063665 -0.02477384 0.60066434 0.02560162 0.18754316 0.60494598 -0.15811448 0.08238465 -0.18759270 0.03218360
1.14078610 -0.73750805 0.10750982 -0.10619367 0.24040993 0.49476316 -0.06232691 0.15414581 0.37165671 -0.30069955 0.61450604 -0.15728899 0.54505763
0.49208101 -0.05074279 -0.13676624 0.01772141 0.90628199 0.28482498 0.19521566 -0.55995001 0.44745826 -0.12374726 -0.66082829 -0.71019350 0.42753225
0.19254390 0.19885029 0.24428251 -0.92775100 0.08223877 0.02314220 0.66903348 -0.49060208 0.33626002 0.66159827 -0.18067561 -0.52604675 -0.28807645
0.06648662 0.17977924 0.92543034 0.27867249 0.15500552 -0.11667806 0.71219528 0.61419245 0.12542292 0.64917404 0.37472023 -0.37390281 -0.66004203
Pd TZVP-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 1
3.40867557 0.09023489 -0.21529956 -0.33832001 -0.62569631 -0.03891009 -0.00543129 -0.53076673 0.16670938 -0.00762634 0.05025579
3.10253172 -0.64829821 0.04909165 0.26933174 0.62344894 -0.00493350 0.13129856 0.62418495 -0.18171059 -0.04906807 -0.05457506
1.64449299 0.70540259 0.08937072 0.14367965 0.30792913 0.11379447 -0.34957723 0.26280262 -0.08196011 0.15661766 -0.06716760
0.79183904 0.23790446 0.32211894 0.55158928 0.34742787 0.01960882 0.03007174 0.38698217 -0.19228104 0.18672810 -0.21800356
0.31623552 0.11951315 -0.34489044 -0.47009480 -0.03631337 0.33727521 -0.85761077 0.19423561 0.28630796 -0.90911309 -0.71420045
0.10924374 -0.05560890 0.84884566 -0.51683294 -0.05450158 0.93347384 0.35231578 0.26857390 0.90195762 0.33414229 -0.65755349
Pd TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 2
3.40867557 -0.19275660 -0.02000872 -0.35922014 -0.60515726 0.02194968 -0.16314932 -0.52518795 0.06756957 -0.16306925 0.04375862 -0.28887369
3.10253172 -0.33001585 0.02271043 0.62070075 0.56592848 -0.03360075 0.29632230 0.63442165 -0.05099184 0.12493343 -0.04780759 0.35378832
1.64449299 0.63363601 -0.12851576 -0.32735451 0.39932234 -0.00675126 -0.30103867 0.20365657 -0.09880090 0.29587811 -0.06018394 0.00085905
0.79183904 0.59456331 -0.04539519 0.33152982 0.32847943 -0.00627194 0.12235982 0.34042518 -0.14098743 0.28966165 -0.19752226 0.45187307
0.31623552 -0.30249485 -0.08942088 -0.50946979 0.21458897 0.12553588 -0.87453771 0.40439063 0.39852002 -0.77007687 -0.64526396 0.48728982
0.10924374 0.08620426 0.98615961 -0.09517882 0.01020560 0.99123409 0.12313805 -0.02810170 0.89687062 0.43969757 -0.73266424 -0.59139195
Ag TZVP-MOLOPT-SR-GTH
1
2 0 3 5 3 3 3 1
2.58670918 -0.04290653 0.06753675 -0.39350043 0.02048141 -0.05787792 -0.04174993 -0.34864714 -0.04269261 0.01241808 -0.00498808
1.29515989 0.06109000 -0.10335506 0.58107975 -0.03265498 0.08216321 -0.09143226 -0.58055421 0.17613133 0.68283903 -0.03451000
0.55303983 -0.26598314 0.20923018 0.69535233 -0.22075865 0.51437806 0.82537679 -0.61792968 -0.28218320 -0.19344122 -0.56008491
0.21118306 0.55482079 -0.75119779 0.13714781 0.59119529 -0.59715594 0.52861288 -0.39545741 0.08625874 -0.69373238 -0.67429336
0.06284717 0.78476360 0.61374353 0.07196771 0.77476959 0.60722265 -0.17093469 -0.05637663 0.93812961 -0.12203492 -0.48001826
Ag TZV2P-MOLOPT-SR-GTH
1
2 0 3 5 3 3 3 2
2.58670918 0.00302558 -0.03285789 -0.39880002 0.03265540 -0.05126252 -0.03867370 -0.33268037 -0.12298777 -0.00712317 0.01708229 -0.06285266
1.29515989 -0.00763918 0.03776073 0.58254313 -0.00514318 0.09240768 -0.09014069 -0.59312660 0.00948169 0.71604791 -0.10332391 0.16992708
0.55303983 -0.36871065 0.34777776 0.59525526 -0.47792684 0.38311706 0.78699684 -0.55834034 -0.38402941 -0.25446197 -0.67458831 0.11711163
0.21118306 0.59329642 -0.62447704 0.38374550 0.45037411 -0.65824272 0.59112381 -0.41545960 0.09596620 -0.64824574 -0.72896435 -0.06613150
0.06284717 0.71553078 0.69754824 -0.00355139 0.75342967 0.63935187 0.14692725 -0.23059485 0.90999780 -0.04744693 -0.05073425 -0.97421036
Cd TZVP-MOLOPT-SR-GTH
1
2 0 3 5 3 3 3 1
2.61730129 0.06394350 -0.06173814 0.07806261 -0.05143906 -0.07602275 0.13050624 -0.40233394 0.08171630 -0.12398881 -0.01667905
1.31561768 -0.14332428 0.13727910 -0.31335797 0.16146150 0.21553945 -0.39329553 -0.69806411 -0.02558269 -0.01757641 0.02640233
0.57337590 -0.32372740 0.12657971 0.90564967 -0.55015953 0.18369647 0.70988590 -0.55528924 0.30945225 0.00803352 -0.38185961
0.22222221 0.57674938 -0.72599582 0.22937111 0.37515472 -0.81179086 0.33189248 0.05688646 -0.01331371 -0.99207510 -0.71625183
0.07630714 0.73343719 0.65897686 0.15132935 0.72654500 0.50498961 0.46281328 0.19812040 0.94695830 -0.00634868 -0.58325919
Cd TZV2P-MOLOPT-SR-GTH
1
2 0 3 5 3 3 3 2
2.61730129 0.06765552 -0.07845771 0.05439267 0.03496391 -0.07734808 0.13619171 -0.42795557 0.02713105 -0.00556015 0.03214991 -0.02168772
1.31561768 -0.17612693 0.19559754 -0.25744789 -0.10047586 0.22763902 -0.42711782 -0.66498382 -0.09745127 0.19117662 -0.08675631 0.10828790
0.57337590 -0.14114519 0.02376289 0.96022101 -0.05442575 0.06213567 0.89224666 -0.56413973 0.25364022 0.15078124 0.14084641 0.67060345
0.22222221 0.50957694 -0.80802038 0.02237536 0.48868749 -0.82846991 -0.04657761 -0.22783888 -0.11373418 -0.96048568 0.54398484 0.56031551
0.07630714 0.82753333 0.54965842 0.09075784 0.86423637 0.50197063 0.02736088 0.06698034 0.95524779 -0.13473256 0.82199909 -0.47343522
In TZVP-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 1
3.10167546 -0.01356682 0.02103029 0.07597158 -0.01133860 0.00130370 0.04846280 0.32565747 0.00039790 -0.00194362 -0.00296682
1.82986625 -0.09410737 -0.13584796 -0.37741163 0.08615510 0.03394835 -0.28096738 0.56996236 -0.06679144 0.09848558 0.02661971
0.89832420 0.52507855 0.36156067 0.61206285 -0.36240050 -0.24094667 0.76559967 0.64927350 -0.21151462 0.16267586 0.05672785
0.38945400 -0.10207635 -0.21473317 -0.16868982 0.23913908 0.26476815 -0.22657457 0.37705298 0.37968097 -0.28644443 0.71651621
0.16270104 -0.75157647 -0.14235919 0.62118700 0.69174834 0.45145861 0.53000721 0.05793437 0.82637889 -0.20853488 0.59856354
0.05941287 -0.37411961 0.88543801 -0.25067569 0.57044838 -0.81662321 -0.01794867 -0.04481853 0.35176783 0.91558515 0.35269073
In TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 2
3.10167546 -0.00347555 0.01244916 0.10399055 0.00389173 0.00299960 0.04769343 0.31913486 -0.06275267 -0.01044687 -0.01074450 0.03732412
1.82986625 -0.11374540 -0.12531545 -0.38833396 0.00199304 -0.00734570 -0.28885205 0.56355519 -0.11351228 0.10448343 0.03946954 -0.06407088
0.89832420 0.51658217 0.40173735 0.53956743 -0.14353228 -0.07245484 0.85588161 0.63549950 -0.18716066 0.28802252 -0.00425858 0.29308018
0.38945400 -0.10917884 -0.20338428 -0.28859100 0.18949997 0.21247858 -0.34902665 0.36685054 0.01849301 -0.61682531 0.53704993 0.76437376
0.16270104 -0.64463514 -0.31482293 0.66663037 0.86749642 0.39113627 0.24073523 0.15263830 0.58702952 -0.52752968 0.66582563 -0.19548484
0.05941287 -0.54103445 0.82599607 -0.13988877 0.43694290 -0.89249796 -0.04453600 0.13719003 0.77666100 0.49724851 0.51629660 -0.53490586
Sn TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
0.66666958 0.39814115 0.47057196 0.32740866 0.57514396 -0.17773473 0.15637629 0.06481705
0.48683139 -0.15582065 -0.59796342 -0.26250902 -0.67502051 0.22229095 -0.29078910 -0.08846399
0.17277568 -0.67469128 0.19265983 -0.21518862 -0.38749406 -0.03992443 0.75164566 -0.15316873
0.06553615 -0.59728420 0.18015344 0.60733883 -0.22006836 -0.73362725 0.25985549 0.64312500
0.06364396 -0.07243484 0.59281423 -0.63931681 0.12237240 0.61578746 0.50842116 -0.74222803
Sn TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
0.66666958 0.27542836 0.19910146 0.60896127 0.45028748 -0.41647055 -0.11013294 -0.05926077 -0.35458143
0.48683139 -0.00479304 -0.23968176 -0.62045487 -0.57230253 0.50529277 0.04115038 0.11256191 0.57524990
0.17277568 -0.71388266 0.03848010 -0.10373274 0.05323865 0.07387018 0.83644598 0.08204824 0.68519315
0.06553615 -0.52971536 -0.50258235 0.48226979 -0.32748708 -0.59052740 0.44829429 0.59132348 -0.27082149
0.06364396 -0.36590906 0.80550700 -0.02927951 0.59969064 0.46588849 0.29251963 -0.79210012 -0.02292668
Sb TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
0.75721437 0.44465117 0.27139187 0.49854336 0.61399604 -0.01315823 -0.13957293 0.34728380
0.57611622 -0.33268323 -0.48174035 -0.14112471 -0.69337904 -0.09464736 0.16734273 -0.37204847
0.24434927 0.01331106 0.23769833 -0.77802951 -0.21938640 0.23617821 0.35140867 -0.64371562
0.16032945 -0.71657270 -0.07175834 0.35514497 -0.28236129 0.39508891 -0.85764117 -0.23729803
0.07346598 -0.42184546 0.79537597 0.00897040 0.11990028 0.88260600 0.30574396 -0.51989783
Sb TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
0.75721437 0.50994558 0.50394590 -0.05361877 0.61620316 0.10001845 -0.04962480 0.30325176 -0.38071264
0.57611622 -0.28683565 -0.34652628 0.36421903 -0.66641265 -0.20257479 0.05770745 -0.30527748 0.53982575
0.24434927 -0.20961314 -0.49178971 -0.60605632 -0.34332463 0.17390423 0.34732642 -0.71279225 0.17422722
0.16032945 -0.57271090 0.29205996 0.47663758 -0.22169147 0.21409399 -0.92014456 -0.08148020 -0.09769679
0.07346598 -0.53455157 0.54662777 -0.51959781 -0.09575458 0.93428092 0.16402920 -0.54784324 -0.72370315
Te TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
0.87117055 -0.45881334 0.40155984 0.33605215 -0.58364056 0.03233005 -0.24498667 0.22494930
0.66655275 0.17363044 -0.46328159 -0.14737250 0.63941569 -0.14815664 0.28990498 -0.22793660
0.26056538 0.43707968 0.21319351 -0.64213637 0.23840155 0.41278939 0.26053915 -0.71738888
0.17187699 0.40396817 -0.49096384 0.56604704 0.42770115 0.24496398 -0.86911770 0.18003405
0.08223355 0.63648555 0.58105327 0.36414547 -0.10367111 0.86406131 0.18080489 -0.59193213
Te TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
0.87117055 -0.66519122 -0.17534601 -0.07944524 -0.47385809 0.35058078 0.23514471 0.42648571 -0.28350589
0.66655275 0.46102671 -0.09387135 0.15687323 0.46422743 -0.46955138 -0.24268079 -0.51159265 0.41372581
0.26056538 0.40438449 0.57018039 -0.41933134 0.43708446 0.18633727 -0.27469443 -0.67072646 -0.25699668
0.17187699 0.25547662 -0.14363341 0.77029478 0.45449869 -0.03258151 0.88802083 -0.08921484 0.50493510
0.08223355 -0.34085172 0.78403170 0.44708660 0.40291378 0.78792861 -0.14756343 -0.31392615 -0.65379555
I TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
0.96617269 -0.64560007 -0.04340942 0.40952071 -0.46343714 0.12624107 0.47107855 0.50694938
0.82888557 0.54546085 0.32669300 0.16030806 0.71763793 0.28524119 -0.20230837 -0.49907821
0.36715931 -0.03471147 -0.73502973 -0.50310609 0.08756256 0.26190775 -0.22478806 -0.54802265
0.20136911 0.48012733 -0.21567049 -0.02748245 -0.29180923 -0.51200718 -0.71926821 -0.33749245
0.08301507 0.23226249 -0.55191018 0.74345349 -0.42119116 0.75627616 -0.41143638 -0.28230001
I TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
0.96617269 -0.73642372 0.06191395 0.05522013 -0.42932038 0.50996759 -0.17249214 0.08863359 -0.52531515
0.82888557 0.44820778 0.46521719 0.11488247 0.37630129 -0.53354133 0.12538242 -0.03261874 0.53121185
0.36715931 0.12864620 -0.87686840 0.09241101 0.20182275 -0.19219364 0.11144359 -0.22253096 0.62154398
0.20136911 0.48244508 -0.09715925 0.12852503 0.79435190 0.55713534 -0.23840516 -0.74554065 -0.23056459
0.08301507 -0.08652626 0.03743682 0.97912935 0.04851780 0.32852476 0.94088735 -0.62107102 -0.04879560
Cs TZVP-MOLOPT-SR-GTH
1
2 0 2 6 4 3 1
1.00086571 0.03147233 0.43369029 -0.57117933 -0.29081796 -0.62741272 0.16610792 0.25982682 0.22657005
0.91348212 0.64306730 -0.28636472 0.21941937 0.35263532 0.41096335 -0.64517900 -0.16103688 0.10075566
0.66665373 -0.64375851 -0.00180849 0.28981673 0.07957655 0.35741618 0.58248355 -0.00373954 -0.50352482
0.33248586 -0.23320288 -0.57252440 0.20286899 -0.41861914 0.16589636 0.24745040 -0.58282082 -0.21041494
0.14983671 -0.30294778 0.19582944 0.00279422 0.73626327 0.45583446 0.36003328 0.30626288 -0.78696578
0.02669128 0.15775926 0.60313461 0.70742628 -0.25964442 0.27278089 -0.16127448 0.68779801 -0.14624459
Cs TZV2P-MOLOPT-SR-GTH
1
2 0 2 6 4 3 2
1.00086571 0.15653414 0.55999045 -0.50103081 -0.09752267 -0.47433278 -0.20905897 -0.47229035 0.19278346 -0.58108739
0.91348212 0.57748933 -0.33707887 0.42036105 0.20011636 0.04614781 0.14444825 0.75882654 0.14249534 0.68951009
0.66665373 -0.68578390 -0.11803588 0.04461280 0.03749367 0.52764193 0.25244444 -0.35744016 -0.51177124 -0.12870396
0.33248586 -0.23744845 -0.41351022 0.08871396 -0.59563586 0.49388776 -0.33971892 0.07696783 -0.20148611 0.30853328
0.14983671 -0.29121049 -0.11902037 -0.06147828 0.76949552 0.44558846 0.26413063 -0.25809256 -0.78298245 0.04388842
0.02669128 -0.17469479 0.61130967 0.74741198 -0.04616893 -0.22803202 0.82856920 -0.02871980 -0.16420002 -0.27060967
Ba TZVP-MOLOPT-SR-GTH
1
2 0 2 6 4 3 1
1.09910739 0.36141293 0.21338420 0.26118066 0.15050285 0.01058582 0.27542187 0.09990136 0.62337273
1.04241561 -0.71265090 -0.06927150 -0.37999393 -0.09159300 0.63148369 -0.29106817 -0.20725454 -0.70616897
0.92381558 0.20647530 -0.09269803 0.32849789 -0.07042890 -0.65920630 0.06257060 -0.08808983 0.07269756
0.40951519 0.45440268 -0.43296011 -0.66942349 0.37020143 -0.27717530 -0.25752031 0.50534872 -0.14999062
0.16600052 -0.26665597 0.28865460 0.13034024 0.89259013 -0.18718630 0.24630724 -0.77668089 -0.27355044
0.03886814 0.20319974 0.81871838 -0.46299247 -0.17387680 0.23387707 0.84173812 0.28406852 -0.10059752
Ba TZV2P-MOLOPT-SR-GTH
1
2 0 2 6 4 3 2
1.09910739 0.24266701 0.24378127 0.38685891 -0.27153006 0.01899241 0.72694316 -0.00604294 0.61884769 0.04033731
1.04241561 -0.70760056 -0.18199750 -0.36706259 0.02169027 0.65113533 -0.46861343 -0.04994070 -0.73161626 -0.08530204
0.92381558 0.36979691 -0.10073572 0.10177732 0.06357368 -0.66933272 -0.22234838 -0.17384783 0.12138034 -0.01683382
0.40951519 0.46152917 -0.21706044 -0.46989940 0.60669924 -0.31633550 -0.39780235 0.55824264 -0.22373999 0.39286185
0.16600052 -0.29414640 -0.02971258 0.64822160 0.70134796 -0.16606483 -0.09674776 -0.54778305 -0.10504308 -0.55677519
0.03886814 -0.06428942 0.92157574 -0.25347570 0.24856874 0.00317864 0.18684072 0.59627614 0.07706080 -0.72558531
La DZVP-MOLOPT-SR-GTH
1
2 0 3 7 3 2 2 1
2.61043358 0.34555125 0.07972580 -0.06753446 -0.11931371 0.14853851 0.05894706 -0.02224678 0.56702231
1.97548354 -0.55492585 -0.19942426 0.21734000 0.30938728 -0.45059782 -0.19414604 0.02634698 -0.68392492
1.37683237 -0.22574477 0.13096275 -0.10385040 -0.09036564 0.20137705 0.13048510 -0.10320091 0.42455000
0.50317401 0.45730281 0.02849428 -0.52518821 -0.19842106 0.66541064 0.32583473 0.64313338 0.08446893
0.21379586 0.28098729 -0.22727265 -0.07955497 -0.27229521 0.30492739 0.63634259 0.35254095 0.14660319
0.08361942 0.45714694 0.18969240 0.80314351 -0.68479828 -0.33821727 0.61836430 -0.51775967 0.03697985
0.03181016 -0.15693279 0.92101820 -0.10112546 -0.54718691 -0.29017621 0.21984455 -0.42682521 0.02224173
La TZVP-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 1
2.61043358 0.36160571 0.00455424 -0.10849186 -0.43088394 -0.13012010 0.12772629 0.06690224 0.06543058 0.00463362 0.05992492 0.56632912
1.97548354 -0.49838993 -0.17656643 0.35287341 0.12575793 0.34413280 -0.38243069 -0.26436942 -0.21573451 -0.01679600 -0.14054925 -0.68396183
1.37683237 -0.33355351 0.30087758 -0.18433698 0.62857141 -0.09040930 0.14241963 0.38311680 0.12320374 -0.05793352 0.08428999 0.42480911
0.50317401 0.39348230 -0.07465455 -0.54694993 0.42522859 -0.30017621 0.60952250 0.12708614 0.50655589 0.43144826 0.12606025 0.08340715
0.21379586 0.17800740 -0.15229345 -0.17932254 0.18071473 -0.30337695 0.35298793 -0.45712992 0.66562333 0.29495576 -0.16314645 0.14988580
0.08361942 0.56603585 0.20097346 0.69881067 0.38534995 -0.62627195 -0.32941334 -0.51195190 0.36309083 -0.63520744 -0.63663192 0.03560303
0.03181016 -0.05176211 0.89951059 -0.10041215 -0.20359322 -0.53113807 -0.46099686 0.54003797 0.32017193 -0.56542474 0.72231707 0.01773912
La TZV2P-MOLOPT-SR-GTH
1
2 0 3 7 4 3 3 2
2.61043358 0.33343978 -0.08977876 -0.00186911 -0.11649852 -0.10989222 0.15399038 0.00778948 0.04395450 0.01610922 0.01067322 0.53442989 0.20047275
1.97548354 -0.62470449 0.09083474 0.13379164 -0.03905389 0.30592494 -0.46021445 -0.13328917 -0.14959855 -0.06953703 -0.05087552 -0.64959900 -0.22469899
1.37683237 -0.03044938 0.17800970 -0.18818063 0.57147273 -0.12108338 0.20501346 0.36035639 0.11907963 -0.02241163 -0.02419551 0.41040770 0.10926968
0.50317401 0.51225931 0.00670597 -0.57849621 -0.02768395 -0.27784144 0.63656938 0.17436582 0.12898503 0.58929912 0.60442985 0.03885735 0.20202298
0.21379586 0.10757989 -0.62757098 0.24972372 -0.42915069 -0.10274063 0.34662882 -0.79712976 0.62148857 0.50018471 -0.16295734 0.22850869 -0.33969242
0.08361942 0.46735663 0.42883393 0.71312754 0.09176397 -0.63590858 -0.32217822 -0.34095058 0.74677872 -0.51438264 -0.00774935 0.24724384 -0.80361371
0.03181016 -0.07231729 0.61172913 -0.20276508 -0.68188303 -0.62252809 -0.30543115 0.26504717 0.03073553 -0.36380642 0.77766429 0.09547625 -0.30883969
Hf TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
2.67119650 -0.52457824 -0.01792488 0.00392381 0.51488906 -0.70377527 -0.07133855 -0.04620824 -0.09917429 -0.08340184 -0.17860415 -0.13851483
2.59720024 0.65980242 0.39832723 -0.18743549 0.23696043 0.69059892 0.07706509 -0.01448483 0.09702241 0.09376145 0.15661100 0.18774521
1.09121525 -0.14174722 -0.49958138 0.17556813 -0.17063863 0.03914245 -0.02086201 0.56582858 0.29573111 -0.19685212 0.27005447 -0.18234457
0.48278090 0.22219139 -0.30082894 0.25974456 0.77913010 0.06633584 0.08329696 0.38326525 0.55726332 -0.35334617 0.57233469 -0.74631987
0.18420372 -0.27633465 0.02956181 -0.85166005 0.18910367 0.13850933 -0.45282672 -0.63729209 0.75728965 0.20170554 -0.62058806 -0.55427062
0.06025763 -0.37902020 0.70714964 0.37581417 0.08256849 0.05153731 -0.88121855 0.35278825 0.09625073 0.88315544 0.39742622 -0.21933209
Hf TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
2.67119650 0.30209435 -0.15841010 -0.18393878 0.68507145 -0.68736407 0.16577642 -0.04614941 -0.15645432 0.08737948 -0.01725383 -0.28691357 0.09875730
2.59720024 0.26649275 0.34671249 0.36885252 -0.51079859 0.68053003 -0.15860500 -0.06514004 0.15472550 -0.08040438 -0.00764460 0.32760991 -0.15195854
1.09121525 -0.80578377 -0.26528915 -0.15488177 -0.16212661 0.02985987 0.01121826 0.74257835 0.31784066 -0.17557028 0.23452668 -0.12964595 0.22306309
0.48278090 -0.15700429 -0.30123268 0.41271244 0.12852927 0.10642581 0.10955586 0.38402830 0.63313214 -0.41066381 0.44304489 -0.59272035 0.55673250
0.18420372 0.19651348 -0.05964091 -0.78404936 -0.35925188 -0.05112631 -0.49986902 -0.43398621 0.67057193 0.51637499 -0.52555356 -0.56763220 -0.34266832
0.06025763 -0.35378698 0.83067454 -0.14512414 0.31288206 -0.22266017 -0.82786790 0.32616351 -0.00602977 0.72096266 0.68712865 -0.34643982 -0.70001843
Ta TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
2.94605578 0.37403950 -0.43613692 0.48388031 0.24009987 0.65701681 -0.17457013 0.14366655 -0.18240507 0.27565426 0.30794413 -0.16994254
2.77708132 0.11249881 0.36185500 -0.50933171 -0.16392067 -0.61532404 0.16950953 -0.15209739 0.21325315 -0.31853827 -0.33005922 0.21422977
1.00019905 -0.85508386 0.06145753 0.15561705 0.08726536 -0.32649732 -0.05624006 0.59217343 0.26222211 -0.20827203 0.61017069 -0.30098674
0.45902625 -0.24886183 -0.18989330 -0.09034357 0.63383426 -0.20371262 -0.01549670 0.05519753 0.36157674 -0.50722250 0.43550519 -0.76790097
0.20128929 0.22628750 0.39213474 -0.21933495 0.71142178 0.10090382 0.47195611 -0.63058986 0.80089111 0.19902533 -0.35485313 -0.47747801
0.06563360 0.05596271 0.69659127 0.65265198 0.00008112 0.17726910 0.84536745 0.45262191 0.28341974 0.69446750 0.32914668 -0.13028801
Ta TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
2.94605578 0.61281357 -0.22749872 0.40715952 0.15984900 0.68276441 -0.04288212 0.12096142 -0.20022420 0.30284546 0.25708717 -0.10660858 0.20071241
2.77708132 -0.12838442 0.26075925 -0.57100680 -0.09788083 -0.64110084 0.04347549 -0.14695234 0.23337197 -0.34436974 -0.26888356 0.13351793 -0.25230264
1.00019905 -0.76083185 -0.06190088 0.41641676 0.13796142 -0.29082384 -0.12932734 0.66799231 0.29825143 -0.10127192 0.56675907 -0.16747568 0.38484414
0.45902625 -0.09070072 -0.11895028 0.06649428 0.76786837 -0.19425146 -0.07052517 -0.00694251 0.39020206 -0.37054379 0.56611281 -0.59899439 0.52337988
0.20128929 0.12636097 0.46361378 -0.27871241 0.58158355 -0.01532796 0.52451043 -0.55121604 0.77902178 0.16424187 -0.41878984 -0.64794105 -0.27316701
0.06563360 0.07012953 0.80456841 0.50266026 -0.13406353 0.01659515 0.83633752 0.46224701 0.23950218 0.78432137 0.21100553 -0.40513897 -0.63198591
W TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
3.10325388 0.21798755 -0.46438057 0.40585382 0.40534198 0.66650902 -0.04446624 0.12315026 -0.00963329 0.01111486 0.41567558 -0.15862991
2.89383549 0.26457102 0.38480425 -0.25744555 -0.48421334 -0.59960581 0.07183051 -0.10326378 0.03175508 -0.02581145 -0.46635587 0.20517697
1.10615060 -0.82245012 0.04944887 -0.15584086 0.22579325 -0.35727819 -0.18736271 0.41780002 0.51490603 -0.32931474 0.20590641 -0.27242028
0.50110036 -0.42957817 -0.13336299 0.06658581 -0.37660333 -0.25859098 -0.03295723 0.11955821 0.63723035 -0.44981410 -0.00474674 -0.77388941
0.21444659 0.12284757 0.32604125 -0.53783797 0.61985512 -0.03979800 0.33970490 -0.79222476 0.45607500 0.50000990 -0.56361668 -0.50374793
0.07466288 -0.08019027 0.71396261 0.67157631 0.15557087 0.01173523 0.91720922 0.39711398 0.34598219 0.66213247 0.49964215 -0.07654642
W TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
3.10325388 0.27252524 -0.46008580 0.33500717 0.42513071 0.66928841 -0.05122261 -0.11552274 -0.08674503 -0.04030406 0.35240075 -0.13183000 0.18454851
2.89383549 0.20910638 0.40076627 -0.18019689 -0.53630948 -0.60903995 0.07327652 0.08677930 0.11899178 0.03012004 -0.38883862 0.17115052 -0.23321200
1.10615060 -0.81337954 0.00556854 -0.17296081 0.25879001 -0.15457162 -0.22721265 0.59568619 0.46924817 -0.29824983 0.10922760 -0.22945029 0.30033170
0.50110036 -0.42927000 -0.21086927 0.05122309 -0.38723926 -0.21675294 -0.04606716 0.15777962 0.65444244 -0.48584551 0.12538982 -0.71041864 0.39693735
0.21444659 0.11507035 0.43740782 -0.51964451 0.54212606 -0.27893594 0.43702109 -0.61970099 0.52121013 0.61283245 -0.43740018 -0.59230381 -0.45950792
0.07466288 -0.15134168 0.62600718 0.74345788 0.14425271 0.18012184 0.86444872 0.46406690 0.24117938 0.54489075 0.71108793 -0.21251462 -0.67279127
Re TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
3.24062048 0.08857250 -0.13684652 0.21282197 0.89845470 0.56986375 -0.02451672 0.00871713 -0.08447967 0.02162348 0.21309104 -0.08713616
2.83512664 0.06094036 0.16396984 -0.40664112 0.42047036 -0.46605175 0.00813042 0.01130063 0.13755324 -0.05556589 -0.26898518 0.13387554
1.16452891 -0.85395109 -0.10861056 -0.30268240 0.08261319 -0.51557395 -0.15508323 0.33086744 0.40370405 0.10379010 0.81950994 -0.26541698
0.53072241 -0.42874258 -0.18997615 0.15519946 0.05497133 -0.39028705 -0.03450959 -0.00273859 0.66907636 -0.41538093 -0.00753985 -0.75747708
0.23448331 0.16814620 0.18285536 -0.78118802 0.02834635 -0.19876567 0.46839420 -0.80458693 0.59220865 0.25039545 -0.45882217 -0.56603060
0.08054336 -0.21706075 0.93437875 0.25177684 0.07303095 0.02007008 0.86873355 0.49290507 0.11220996 0.86627552 0.00824666 -0.09937948
Re TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
3.24062048 0.33719984 0.01368975 0.00877824 0.93620333 0.56673587 -0.05005659 0.07853331 -0.06438450 -0.02270849 0.07165771 -0.04338193 0.15766406
2.83512664 0.15545677 0.21554348 -0.34247983 0.01938399 -0.46663641 0.03202069 -0.06718233 0.10527587 -0.00000025 -0.09983770 0.06982808 -0.22402600
1.16452891 -0.81455070 0.30693429 -0.10389438 0.26668392 -0.54366665 -0.18543191 0.35232876 0.48950595 -0.16196718 0.74571609 -0.15970081 0.31985177
0.53072241 -0.39646631 -0.05944435 0.15257023 0.20794654 -0.39238386 -0.00492036 -0.09777575 0.55077949 -0.53243184 -0.12052239 -0.56384817 0.60485747
0.23448331 0.08234380 0.37823219 -0.78231067 -0.04422220 -0.10730711 0.53274214 -0.73500779 0.58472533 0.19873541 -0.60444674 -0.69778251 -0.22567419
0.08054336 0.18620036 0.84412779 0.48636284 -0.08264319 -0.00275138 0.82355669 0.56159322 0.31605979 0.80639415 0.22118682 -0.40362421 -0.63707758
Os TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
3.25404452 0.59398171 -0.39123151 -0.00070305 0.15269872 0.63711869 -0.01355610 0.04986744 0.06050162 -0.01260087 0.18447512 -0.06322078
2.91308046 -0.15482379 0.51009792 -0.00404884 0.03736912 -0.55440239 0.00995064 -0.09464499 -0.10395203 -0.00586167 -0.25777128 0.10202887
1.26767704 -0.67712306 -0.30098185 -0.01234712 -0.39780999 -0.36056318 -0.21674989 0.55598995 -0.58243611 -0.08582918 0.78037199 -0.20823765
0.60432882 -0.35440531 -0.47821954 0.32355824 0.66651664 -0.33286696 -0.09883742 0.07245670 -0.61277348 -0.38624859 -0.38643722 -0.77201836
0.28195873 -0.19534816 0.37359232 -0.40805693 0.60965362 -0.21412437 0.42026378 -0.67278687 -0.49928734 0.32106684 -0.37312703 -0.56851878
0.10508088 0.03091362 0.35760703 0.85359842 0.03334506 -0.00789288 0.87541203 0.47067885 -0.14670557 0.86033036 0.04455283 -0.15167193
Os TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
3.25404452 0.51620162 -0.42981573 0.09471091 0.27745095 0.59965563 -0.03988941 0.23131181 0.01547269 -0.07696215 0.16253592 -0.05575746 0.05445975
2.91308046 -0.07696674 0.53152910 -0.05517011 -0.07722100 -0.50724986 0.02426781 -0.27643354 -0.03661022 0.09899358 -0.24424037 0.09207558 -0.07985084
1.26767704 -0.68990328 -0.29429690 -0.06252766 -0.37702097 -0.51341021 -0.09911639 0.57366015 -0.77217850 -0.44072970 0.42296656 -0.19800269 0.14748719
0.60432882 -0.48949286 -0.25976945 0.17409571 0.74448571 -0.34350014 -0.06959063 -0.06166599 -0.44856811 -0.05197104 -0.69761774 -0.76473536 0.54974770
0.28195873 -0.08615488 0.45998255 -0.52255491 0.46428370 -0.00885142 0.32154699 -0.66783204 -0.39963559 0.54014739 -0.23016555 -0.57621324 -0.64002359
0.10508088 -0.06796732 0.40873032 0.82504754 0.07137746 -0.03807841 0.93795550 0.30197857 -0.20307311 0.70397033 0.44201958 -0.17990626 -0.50700373
Ir TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
3.38258889 0.58254374 -0.16261818 0.37127113 0.22690040 0.54655745 -0.07367156 0.05364537 -0.04661121 -0.00001352 0.07177822 0.01004136
2.78415987 -0.20400641 0.24163439 -0.48754574 -0.22147574 -0.48782251 0.08108877 -0.11097989 0.12772025 -0.01933870 -0.09665627 0.00360049
1.21022278 -0.75790054 -0.31328060 0.44716594 0.23525052 -0.53277396 -0.35698222 0.52355295 0.74140314 0.04275758 0.64861427 -0.20369893
0.53896411 -0.14203900 -0.13491273 -0.10887315 -0.56295287 -0.40510746 0.07213349 -0.38258287 0.47995796 -0.63568997 -0.40215968 -0.83381154
0.22174478 -0.11288375 0.15384227 -0.47862352 0.72560025 -0.11283553 0.86609500 -0.01867486 0.39501618 0.32018808 -0.62296929 -0.49823988
0.07633156 -0.10813477 0.88042860 0.42844567 -0.02665041 0.05110916 0.32440257 0.75098572 0.21316401 0.70083925 -0.12240031 -0.12209956
Ir TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
3.38258889 0.53918602 0.17017692 0.17060669 0.74514815 0.54733942 -0.08103485 -0.00671391 -0.03800116 -0.05653320 0.04835096 0.02168425 0.06350742
2.78415987 -0.16363443 0.17690673 -0.52943789 -0.10602226 -0.49254645 0.09491276 -0.04737336 0.11666183 0.07167625 -0.08206030 -0.01738949 -0.11379596
1.21022278 -0.73986970 -0.28310246 0.11919341 0.49464720 -0.48328048 -0.42155271 0.55429773 0.81778657 -0.33558979 0.44283081 -0.10457668 0.45028456
0.53896411 -0.07189613 -0.23660793 -0.39000917 0.39236573 -0.45097776 0.14073383 -0.39897821 0.45524661 -0.07871408 -0.76877963 -0.73448455 0.48555616
0.22174478 -0.08321234 0.57390211 -0.55186097 0.18477929 -0.09644114 0.83712707 0.09769505 0.29464798 0.71235139 -0.20538694 -0.59739156 -0.33698195
0.07633156 -0.35071598 0.68865802 0.46874741 0.02726533 0.10759041 0.29347997 0.72231350 0.14867466 0.60448788 0.40202394 -0.30322744 -0.65645981
Pt TZVP-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 1
3.63066777 -0.23844282 0.06214974 -0.32855799 0.12605294 0.47010352 -0.10071673 0.19481295 -0.36728893 0.29005726 0.17796796 0.20448380
3.11465909 0.79404538 0.16283189 0.16810637 -0.01898169 -0.23294985 0.09557107 -0.14642784 0.32455875 -0.44028716 -0.37339115 -0.32624640
1.99998060 -0.44436153 -0.17867107 0.18373111 0.36871678 -0.47143032 -0.07115935 -0.00571330 0.23556022 0.25462959 0.41370169 0.17746805
0.88533976 0.02332169 -0.22519554 0.79642143 0.33887487 -0.67875818 -0.33313099 0.15798548 0.59730932 -0.14868083 0.64027196 -0.44596336
0.33079625 0.22899320 0.18256366 -0.33550452 0.85589008 -0.11809945 0.54615596 -0.71661075 0.52646547 0.13272909 -0.45053766 -0.73449519
0.10577009 -0.24939526 0.92393577 0.28841359 -0.02035382 -0.16682431 0.75259289 0.63410076 0.26519338 0.78578290 -0.21171917 -0.28616123
Pt TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 4 3 3 2
3.63066777 -0.30969638 0.12438217 -0.29039011 -0.05147596 0.49758580 -0.15232181 0.08188210 -0.43417220 0.12314652 0.18138784 0.21182069 -0.27482729
3.11465909 0.69257107 0.30143642 0.02700291 0.32502525 -0.26736041 0.10714592 -0.14334826 0.43752217 -0.20527809 -0.38811128 -0.33606072 0.41635666
1.99998060 -0.51151290 -0.28235309 0.06219600 0.15978068 -0.43792482 0.02602612 0.21648845 0.14869524 0.15049328 0.44038659 0.17882013 -0.18512946
0.88533976 -0.07729686 -0.28648637 0.43488502 0.76414034 -0.61891578 -0.17098527 0.42686297 0.58062055 -0.18188434 0.66426029 -0.43966619 0.34998485
0.33079625 -0.22618748 0.41049768 -0.62934032 0.52800306 -0.28476597 0.44238448 -0.71683635 0.50721449 0.34323592 -0.41207340 -0.73429134 -0.24721704
0.10577009 -0.32504221 0.75057252 0.57086063 -0.05900219 0.15811460 0.86005841 0.47938816 0.05976459 0.87701471 0.10715179 -0.27879815 -0.73023182
Au TZVP-MOLOPT-SR-GTH
1
2 0 3 5 3 3 3 1
2.95000843 0.02015850 -0.04603917 -0.02728524 -0.06337243 -0.00345879 -0.08956969 0.06699974 -0.02100563 -0.11509224 -0.03596124
1.56305672 0.17441902 0.35676478 -0.19373440 -0.02283208 -0.06353409 -0.30074398 0.11451214 -0.08305943 0.71887177 0.15160177
0.66666378 -0.68190276 -0.19760392 0.61432482 0.12741493 0.25852691 0.90204431 0.47385685 -0.35512329 0.48627642 -0.52293957
0.25108334 0.18514539 -0.91101993 -0.23955811 0.29456154 -0.93001653 0.21648304 0.86649099 0.29245028 -0.31665991 -0.76666994
0.08171417 0.68549359 -0.03993327 0.72590593 0.94470184 0.25334671 -0.20243885 -0.08397053 0.88375346 0.36501905 -0.33834169
Au TZV2P-MOLOPT-SR-GTH
1
2 0 3 5 3 3 3 2
2.95000843 0.03018322 -0.05277190 0.03935431 -0.04484526 -0.04557936 -0.07164356 0.07362640 -0.05018896 -0.09086014 -0.03381489 0.02388343
1.56305672 -0.00781305 0.14366112 -0.48019961 0.01098811 -0.16228164 -0.27314656 0.01844024 0.06185473 0.71328001 0.14452162 -0.13899204
0.66666378 -0.41467385 0.22133759 0.78813858 -0.03369090 0.54044608 0.77412247 0.32649230 -0.26333018 0.63952711 -0.50618335 0.63849583
0.25108334 0.39613350 -0.81662429 0.28593233 0.71368428 -0.56343924 0.41429111 0.94214730 0.09335431 -0.22857660 -0.75369974 -0.06443329
0.08171417 0.81862798 0.51059872 0.25483300 0.69813168 0.60169880 -0.38646532 0.00060236 0.95686846 0.14742412 -0.39202700 -0.75384496
Hg TZVP-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 1
3.03151711 -0.03390522 0.04163349 0.10212487 0.00248409 0.06130390 -0.10755862 -0.11555909 -0.02534356 0.07613224 0.00442978
1.99994975 -0.01618377 -0.11215925 -0.43298497 0.02286175 -0.17822019 0.21001446 0.48339145 0.10873852 -0.05813223 0.00110902
0.96850537 0.37381817 -0.08875019 0.61459356 -0.13221345 0.38886460 -0.34853657 0.54283470 -0.05840498 0.69223516 -0.03656761
0.44321591 -0.14292689 0.54302736 0.53584415 -0.17000646 -0.17729899 0.82492121 0.48339010 0.36321296 -0.04918130 -0.71885774
0.19790789 -0.69503031 0.44074410 -0.08399723 0.53486179 -0.72524710 -0.25584909 0.44507138 -0.11245167 -0.71343759 -0.65190580
0.07842987 -0.59611515 -0.69905385 0.36081131 0.81670768 0.50581165 0.27729689 -0.16295632 0.91627150 -0.01493368 -0.23854631
Hg TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 2
3.03151711 0.01830336 0.04921238 0.10702868 -0.02236442 0.00841254 0.00074804 -0.10435480 -0.03413406 0.08805165 0.00553303 0.00912779
1.99994975 -0.20100148 -0.09187468 -0.38160949 0.08778894 -0.04617764 -0.01298142 0.47791828 0.07928203 -0.11852073 -0.00626321 -0.03978420
0.96850537 0.54088786 -0.19613056 0.41789344 -0.22627495 0.18819428 -0.20758088 0.62812567 -0.24291231 0.58090134 -0.01275651 0.11339674
0.44321591 0.19814924 0.53432512 0.54296745 -0.19610481 -0.09880879 0.95759033 0.51992786 0.27362301 -0.10769639 -0.71257603 0.15382629
0.19790789 -0.55386486 0.59971304 0.13499018 0.67138231 -0.66966025 0.01230306 0.30599510 0.04028902 -0.75890898 -0.54502592 0.48658645
0.07842987 -0.56628112 -0.55273042 0.59602696 0.67184915 0.71005052 0.19902386 -0.04695054 0.92576999 0.23067730 -0.44153094 -0.85149643
Tl TZVP-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 1
3.38100401 0.00142640 0.00485041 0.05014206 -0.00047905 0.01116307 0.19025028 -0.08378266 -0.00243461 0.03239933 0.01619894
1.99590463 -0.17649554 0.01394880 -0.22167600 0.07203595 0.01349169 -0.55239261 0.51601970 -0.03062591 -0.00855272 -0.05170493
0.93387761 0.71428308 -0.06588774 0.38225986 -0.26739684 -0.12719699 0.64843599 0.65157308 -0.27158117 0.43935702 0.08738754
0.39945452 -0.36780734 -0.01887104 -0.39076852 0.27544095 0.21892252 0.47996945 0.51276550 0.17361241 -0.32047638 0.73601415
0.15970435 -0.56862830 -0.06585148 0.80253898 0.78634481 0.41162785 0.07081684 0.19599381 0.40362818 -0.66095971 0.51685984
0.06164832 0.00515547 0.99536334 0.07385174 0.47864773 -0.87529979 0.05303128 0.02854173 0.85571188 0.51601327 0.42493139
Tl TZV2P-MOLOPT-SR-GTH
1
2 0 3 6 3 3 3 2
3.38100401 -0.01141847 0.02806717 0.04437284 -0.01435433 0.01877898 0.17971465 -0.08275984 0.01480594 0.02804804 0.01380610 0.04246248
1.99590463 -0.11692950 -0.12894439 -0.21893329 0.11523860 -0.02505081 -0.53010718 0.49542732 -0.14791204 -0.00466542 -0.04433754 -0.12493210
0.93387761 0.59778666 0.28702770 0.45162982 -0.32921491 -0.05293480 0.62000243 0.55968433 -0.41674011 0.53281853 0.06893657 0.32008122
0.39945452 -0.25126278 -0.25812079 -0.42680600 0.27043913 0.22583723 0.52326770 0.55134452 0.03375566 -0.50361662 0.71545306 0.55625147
0.15970435 -0.71662699 0.06018356 0.66969517 0.82394245 0.30625488 0.09238734 0.29173097 0.40888479 -0.43539356 0.51350092 -0.15913647
0.06164832 -0.22838783 0.91101717 -0.33981582 0.35512403 -0.92272597 0.14121437 0.21299834 0.79743606 0.52163081 0.46640652 -0.73850986
Pb TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
1.93359755 -0.11122262 0.02057449 -0.02500342 0.00381508 0.02330391 -0.21280792 0.00468920
0.98142488 0.50546098 -0.07522678 0.08596993 -0.14072305 -0.03488884 0.96300382 -0.03351827
0.22222302 -0.82112356 0.11050069 -0.17908070 0.90617600 -0.18671797 0.08918583 0.10141879
0.07775893 -0.23482583 -0.71198329 0.66168259 0.16989350 -0.63065139 0.06144256 -0.59815214
0.07396777 -0.05245614 0.68904790 0.72255813 0.36078210 0.75210034 0.12492851 0.79421835
Pb TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
1.93359755 -0.10708178 -0.02278955 -0.03522218 0.00969244 0.00559447 0.03926069 0.00603426 0.04270968
0.98142488 0.49105989 0.09543738 0.12896453 -0.20076246 -0.17736201 0.08099346 -0.02741513 -0.08923504
0.22222302 -0.79534077 -0.18877634 -0.22825824 0.79065136 0.54599893 -0.05690178 0.07975090 0.82201560
0.07775893 -0.26108357 -0.04370285 0.96427085 0.50075120 -0.63378447 0.58579407 -0.61277809 0.48103737
0.07396777 -0.21601412 0.97612801 -0.01440293 -0.28934263 0.51837615 0.80343398 0.78571929 0.28828179
Bi TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
1.66692829 -0.36896598 -0.13784534 0.01904790 -0.08133298 0.12465455 0.08937937 -0.15628186
1.31794172 0.60312607 0.24301591 -0.07495626 0.24674021 -0.16489926 -0.06073193 0.26733662
0.22222138 -0.51586411 -0.32950897 0.27952407 -0.92969758 0.19556854 -0.12518709 -0.75590352
0.07452444 -0.43811758 0.89405382 -0.00047494 -0.09939405 -0.01225247 0.98609977 -0.39542603
0.06672543 -0.20503722 -0.11846324 -0.95701871 0.24142794 0.95857827 0.01607445 -0.41994669
Bi TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
1.66692829 -0.33913267 0.09385133 -0.17357215 -0.11178429 0.06995343 0.10127917 -0.14487019 -0.01379759
1.31794172 0.58293817 -0.13797642 0.26082186 0.28506522 -0.06178833 -0.08616810 0.25315694 0.09845732
0.22222138 -0.65506165 0.01085986 -0.12486120 -0.95070049 -0.07801228 -0.03660238 -0.74749476 -0.57266800
0.07452444 0.05663662 0.96698058 0.23668053 0.01056739 -0.20700612 0.97175459 -0.08461684 -0.17354694
0.06672543 0.33594442 0.19231497 -0.91117324 -0.04794798 0.97074779 0.19149640 -0.59077556 0.79501484
Po TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
1.75775086 -0.18130091 0.07825668 -0.11143961 -0.11139513 -0.00456333 0.45589579 -0.04371303
1.24537649 0.43291774 -0.22374859 0.84724984 0.08822277 0.00256299 0.88769643 0.10780469
0.25186049 -0.77605892 0.27164515 0.51392909 -0.91145436 -0.03520719 0.00303620 -0.37575704
0.08799389 -0.40690596 -0.59970555 -0.00917778 -0.24463341 -0.71647105 0.04494589 -0.80709684
0.08795518 0.10896006 0.71440509 0.07444171 -0.29868596 0.69670818 0.04609472 0.44030519
Po TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
1.75775086 -0.18278875 0.03261716 0.38865789 -0.07276969 -0.00994168 0.44201590 -0.03749126 0.74380550
1.24537649 0.54190687 -0.17111587 0.79073720 0.14768234 -0.07458761 0.88193030 0.15566268 0.55829680
0.25186049 -0.75475723 0.17892054 0.44341746 -0.92906528 0.04912551 0.13384551 -0.50805403 -0.21451693
0.08799389 -0.31929133 -0.65041403 0.08724776 -0.32210926 -0.39327800 -0.08905576 -0.79760605 0.26157810
0.08795518 0.03632897 0.71735940 0.13945791 -0.07731641 0.91501746 0.03123061 0.28296505 0.14358774
At TZVP-MOLOPT-SR-GTH
1
2 0 2 5 3 3 1
1.79664104 -0.17074063 0.40163862 -0.05168024 -0.12993162 -0.14936139 0.03746109 -0.16436845
1.37839689 0.33522917 -0.77771002 0.10627976 0.29352970 0.33525445 -0.01566266 0.34506383
0.33215528 -0.91038674 -0.32986753 0.23121783 -0.45545085 -0.74525335 -0.09394960 -0.67179360
0.15037925 0.12485539 0.33621246 0.73755516 -0.71822689 0.51730966 -0.46411658 -0.53146425
0.05991359 0.11864295 -0.10955429 0.62336544 -0.41674063 0.20563022 0.87984125 -0.34663104
At TZV2P-MOLOPT-SR-GTH
1
2 0 2 5 3 3 2
1.79664104 -0.29172536 0.18870501 -0.11799549 -0.13003096 0.02630610 0.15200812 -0.16875814 -0.06619616
1.37839689 0.53968816 -0.42195919 0.28860476 0.32445247 -0.03385549 -0.30468148 0.36085693 0.20961197
0.33215528 -0.74959588 -0.47097939 -0.05328977 -0.62792428 -0.10256496 0.60265008 -0.70839696 -0.52447935
0.15037925 -0.14089717 0.73372006 0.35600454 -0.64962149 0.42074094 -0.63217711 -0.48766996 0.52693162
0.05991359 -0.20466317 -0.16178426 0.87932094 0.24804345 0.90034398 0.34817770 -0.31883338 0.63162122
# The following MOLOPT basis sets were optimised for the new GTH-PBE pseudopotentials of lanthanides produced by Dr Matthias Krack.
Ce SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
4.34805319 -0.03603152 0.02894374 0.02580687 0.00021988 -0.61126175
2.57908114 -0.02926229 -0.10676831 -0.09394904 -0.00261419 -0.36327561
1.53839474 0.53267314 0.32996835 -0.22210132 -0.11454958 -0.43987786
0.70764929 -0.36561619 -0.52297335 0.65135484 0.43745372 -0.48261829
0.30025527 -0.61832374 0.03761981 0.70714613 0.75677213 -0.24201970
0.11070108 -0.24057897 0.40341399 0.12940551 0.46996642 -0.09687867
0.03812408 -0.37446907 0.66424728 -0.01067813 0.04396879 -0.00423633
Ce DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
4.34805319 -0.03693169 0.01448984 0.01820783 0.02042755 0.01901605 0.00276651 -0.00877072 -0.55509151 -0.35301648 -0.00490566
2.57908114 0.05430159 -0.03840341 -0.20300618 -0.07764644 -0.05746241 -0.01249329 0.03331894 -0.34215519 -0.18970387 0.01465747
1.53839474 0.29510864 0.03200945 0.67125827 -0.23066125 -0.01343180 -0.09518852 -0.13686483 -0.46241873 -0.22253740 -0.06313022
0.70764929 -0.53078344 -0.11602934 -0.23005510 0.68373954 -0.01888301 0.40544114 0.42347859 -0.16784844 -0.43689897 0.42261474
0.30025527 -0.61392217 -0.15697686 0.00273254 0.65069344 0.29577451 0.78148993 0.14906284 0.38878583 -0.62258362 0.68142777
0.11070108 0.27819102 0.58291469 -0.57399058 -0.06147117 0.66003438 0.46433812 -0.63788114 0.39945882 -0.44425964 0.56980319
0.03812408 -0.41542332 0.78701750 0.35421929 -0.21370241 0.68751112 0.00751561 -0.60961852 0.14858429 -0.11836898 0.16778848
Ce TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
4.34805319 -0.00490523 0.01355433 0.01509585 -0.02273155 -0.00800443 0.02899724 -0.00570587 -0.00851705 0.00801818 0.01594992 -0.04756119 0.42829179 -0.50410217 -0.00564092
2.57908114 0.01108235 -0.07027515 -0.02002831 -0.18955636 0.03577436 -0.10797046 0.03132957 0.01379198 0.00286812 -0.01876909 -0.00045339 0.31325326 -0.27414903 0.02258094
1.53839474 0.18398093 0.07593022 -0.10599390 0.94960049 0.02838514 -0.16221917 -0.18955665 0.06316085 0.11510281 0.08130786 0.03044185 0.40557564 -0.35044394 -0.07538677
0.70764929 -0.66747945 0.21181003 0.20150112 0.04738153 -0.42832853 0.72674489 -0.19961071 -0.19253377 -0.64509574 -0.53919225 -0.32541410 0.00646733 -0.40040249 0.46089805
0.30025527 -0.71856344 -0.12562612 -0.14989003 0.20074887 -0.11061945 0.44652017 0.66406565 -0.65548370 -0.45572314 0.36601217 -0.74440478 -0.38282857 -0.19746153 0.73992047
0.11070108 -0.02918389 0.41121215 -0.89267676 -0.13797136 0.64016602 0.11847935 0.47936995 0.34232089 -0.37921213 0.73064760 -0.55764130 0.33634400 0.39486645 0.48211975
0.03812408 0.05736029 0.87141921 0.35804295 -0.01514477 0.62636721 0.46862642 -0.50242512 0.64174467 -0.46802232 -0.18504930 -0.16066854 0.54242060 0.43895288 0.03776716
Ce TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
4.34805319 -0.01631806 0.00050895 -0.02217293 0.02155558 -0.00186571 0.02591333 0.01195755 -0.00278286 0.00852944 0.01293016 0.00051633 -0.10808097 -0.65467081 -0.01547504 -0.01580176
2.57908114 0.01774915 0.01344328 0.00734362 -0.27886548 0.01213468 -0.09373083 -0.05446839 -0.00234894 0.00913283 -0.01166322 0.05743712 -0.03753966 -0.41006689 0.02960915 -0.02225572
1.53839474 0.24056092 -0.12756905 0.25355161 0.86823628 0.01603218 -0.22143735 0.10240032 0.05854718 0.13342453 0.01905252 0.11086562 -0.05993115 -0.52558019 -0.07600913 0.08179597
0.70764929 -0.64013524 0.28615558 -0.15770021 0.08484685 -0.18674807 0.68941796 0.52567894 -0.14075053 -0.82259624 -0.31544508 -0.40335756 -0.07098592 -0.32090732 0.36245618 -0.62072374
0.30025527 -0.52672847 -0.30743513 -0.48060255 0.33657396 -0.18463496 0.63060685 -0.50841907 -0.42982526 -0.40710394 0.66864850 -0.85785734 0.09948832 0.02898762 0.74341841 -0.09178092
0.11070108 0.50367961 0.14716123 -0.82222525 0.06608440 0.55238724 0.17937392 -0.54893219 0.61518158 -0.11288878 0.63266553 -0.11840881 0.78597161 -0.08950596 0.52482098 0.32614379
0.03812408 -0.02529778 0.88627724 0.05712689 0.20757407 0.79088284 0.19071287 0.38762036 0.64307863 -0.35622979 -0.22906703 0.26790360 0.59213955 -0.12322188 0.18336838 0.70176416
Ce SZV-MOLOPT-SR-GTH-q30
1
2 0 3 10 3 2 2 1
18.92175586 -0.48866178 0.12598789 0.05189566 0.41228461 -0.00827094 -0.20068422 -0.01899184 -0.15244023
18.10410541 0.64203883 -0.12331819 -0.01743069 -0.46372865 0.01136815 0.24503789 0.02346452 0.18677743
10.13153386 -0.41679965 -0.09948134 -0.16082562 -0.22983510 -0.05182063 -0.05715859 -0.00787524 -0.01355756
5.17129985 0.05606318 0.08352150 0.05038626 0.36687919 0.00584925 -0.53115085 -0.00017070 -0.37255243
2.64829192 0.38545563 0.33811353 0.10641381 0.61791448 -0.00960606 -0.68721867 0.01953740 -0.48187291
1.29719375 0.11074933 0.18877635 0.03460631 0.21124397 0.15608491 -0.37110610 0.11283975 -0.50388570
0.59127221 0.04771480 -0.78034341 0.15463434 -0.02296218 0.78827372 -0.01261962 0.56911810 -0.48339618
0.25305293 0.01324358 -0.41280194 0.21603314 -0.02399923 0.58878899 0.05776159 0.72520055 -0.26421125
0.09592119 0.02496988 -0.01278633 -0.28447594 -0.00266057 0.06757866 0.02841900 0.36863626 -0.11489231
0.03511016 0.09062963 -0.15028393 -0.89697782 -0.00001263 -0.00363023 0.00119009 0.01442984 -0.01072645
Ce DZV-MOLOPT-SR-GTH-q30
1
2 0 3 10 4 3 3 2
18.92175586 -0.48505303 0.09066075 0.03137723 -0.00889066 0.40187112 0.09436155 0.01456792 -0.20234288 0.01348686 0.03159145 -0.14774904 -0.00468283
18.10410541 0.64054804 -0.08340714 -0.03814963 0.02297998 -0.45266257 -0.10430493 -0.01445230 0.24713473 -0.01588055 -0.03855629 0.18135288 0.01263398
10.13153386 -0.42663577 -0.10400140 -0.01416193 -0.01710206 -0.20808401 -0.10312041 -0.04238398 -0.05805194 0.00332008 0.01483054 -0.01211589 0.01045340
5.17129985 0.06034700 0.08319642 0.07392730 -0.06842142 0.34989099 0.09032292 0.07551972 -0.52952578 0.04019630 -0.02138804 -0.37372339 -0.20625077
2.64829192 0.37657603 0.34933850 0.00186850 0.10273599 0.59950983 0.13997737 0.05373140 -0.68341031 0.07757640 -0.02315588 -0.47599101 -0.19704235
1.29719375 0.11235223 0.17258903 -0.04006415 -0.36059966 0.16087422 0.19725704 0.08697737 -0.35794362 0.11734873 -0.09901124 -0.51184710 -0.30730673
0.59127221 0.10153161 -0.77924340 0.17011074 0.08334992 -0.18467366 0.76907326 -0.30715504 0.05777675 0.35692350 -0.70353758 -0.46485513 0.15652175
0.25305293 0.05517092 -0.44602063 -0.09653453 -0.13473975 -0.19493664 0.55540328 0.30892341 0.11833756 0.70986607 -0.14101371 -0.29620328 0.65007498
0.09592119 -0.02921420 -0.05639090 -0.87959398 0.42681677 -0.08412359 0.05248611 0.66128868 0.03757433 0.56617936 0.51278685 -0.11413399 0.55887163
0.03511016 0.01110962 -0.07698680 -0.42230735 -0.80408802 -0.05830571 -0.01480056 0.59543811 -0.01694566 0.16213277 0.45683501 -0.00756588 0.25391464
Ce DZVP-MOLOPT-SR-GTH-q30
1
2 0 4 10 4 3 3 2 1
18.92175586 -0.49205005 0.04354410 0.00882455 -0.07017799 0.40844227 0.04918287 -0.02688709 -0.20124237 -0.01989034 -0.01651445 -0.15203397 -0.07254727 -0.03317817
18.10410541 0.64155262 -0.02342528 0.00278224 0.11261766 -0.45955252 -0.05325163 0.03143351 0.24566502 0.02392911 0.01707034 0.18631479 0.08537592 0.03850994
10.13153386 -0.39853388 -0.14390489 -0.06722297 -0.09693382 -0.21958070 -0.07752836 0.03436169 -0.05738285 -0.00853938 -0.00591612 -0.01175992 0.00138127 -0.01026710
5.17129985 0.05839147 0.10129700 0.01559333 -0.08067254 0.36266241 0.05118676 -0.02701405 -0.52986309 0.02108047 0.06616532 -0.38486235 -0.17896505 -0.00604943
2.64829192 0.30587694 0.38598335 0.18771740 0.12905831 0.60878635 0.06701321 -0.08799585 -0.68707438 0.02797620 0.00822923 -0.48327808 -0.14815563 -0.05348623
1.29719375 0.12898281 0.22877900 -0.10586352 -0.22596524 0.19126768 0.18291664 0.00982380 -0.36900528 0.12118869 -0.00215941 -0.53190080 -0.29816734 -0.08302898
0.59127221 0.17700907 -0.74883065 0.22690608 -0.13328613 -0.15732451 0.73432419 -0.38914958 -0.01848855 0.41979691 -0.61363065 -0.44358727 0.23411833 -0.62724813
0.25305293 0.11659125 -0.42352276 -0.06021965 -0.06384467 -0.08214699 0.61364330 0.23210633 0.06818663 0.74038279 -0.12601634 -0.26927064 0.64282921 -0.69237177
0.09592119 0.02416457 -0.14439120 -0.80834515 0.50941639 0.04216462 0.16437706 0.69691262 0.04264608 0.49858449 0.60052721 -0.08995367 0.56716955 -0.33219977
0.03511016 0.16837830 0.06553473 -0.49007422 -0.78576418 0.04201863 0.07318050 0.54547303 0.00751623 0.10031191 0.49182824 0.00842503 0.23418265 -0.06590923
Ce TZVP-MOLOPT-SR-GTH-q30
1
2 0 4 10 5 4 4 3 1
18.92175586 -0.40223193 0.21360717 0.05435382 0.23647296 -0.16693182 0.39451984 0.01358131 -0.14012213 0.13069257 -0.14344416 0.00612351 0.02807842 0.23658596 -0.15323735 0.11518931 -0.20300545 -0.04188340
18.10410541 0.54518886 -0.32814971 -0.16791751 -0.06649901 0.00649160 -0.44877109 -0.04173174 0.04156334 0.51861828 0.43964088 0.00781717 -0.08692670 0.73391314 0.18769357 -0.11864865 0.21086708 0.04709488
10.13153386 -0.42575535 0.20414545 0.25312910 -0.39387396 0.36237566 -0.23177842 -0.08409983 -0.08290325 0.63666341 0.04312586 0.00356346 -0.00016757 0.38457669 -0.01199496 0.02812377 -0.03587830 -0.00808356
5.17129985 0.07623716 0.18497349 0.13451255 -0.45680299 0.33568683 0.36240179 0.01055182 -0.08127897 0.13829112 -0.40935707 0.05713769 0.15827501 0.41885786 -0.38554518 -0.22051393 0.25721000 -0.01243871
2.64829192 0.51459166 0.30213504 0.24687980 -0.05862779 0.33084419 0.59568675 0.00824713 -0.21474250 0.34105743 -0.63621233 0.08669585 0.18643795 0.16298776 -0.48613242 -0.18617157 0.25219808 -0.03904740
1.29719375 0.14681026 0.15460547 -0.08616700 -0.17882398 0.01474678 0.21436511 0.14291616 -0.00885221 0.20077736 -0.34146327 0.15165535 0.06735080 0.08356166 -0.53703764 -0.26378011 0.20127648 -0.08826468
0.59127221 -0.18292409 -0.72836669 0.18800840 -0.27546283 0.13748013 -0.07986730 0.80663561 -0.07525983 0.19158477 -0.11004020 0.54527202 -0.45306901 -0.13136683 -0.46566853 0.38999008 -0.42053801 -0.57157237
0.25305293 -0.06003011 -0.34488806 0.26945039 0.31654120 0.37242397 0.01221927 0.55229472 0.29251149 -0.14857075 0.14455170 0.74019519 -0.08485100 0.08459246 -0.20754904 0.63699671 -0.00365841 -0.61697192
0.09592119 -0.11442603 0.03342420 -0.56632632 0.35597724 0.67435640 0.19080300 -0.07123975 0.79274995 0.10226735 0.22851986 0.34749380 0.77984876 -0.14646980 0.05691730 0.49449457 0.65852584 -0.52306587
0.03511016 -0.13184412 -0.07090673 -0.62420417 -0.48748294 -0.07783036 0.11905178 -0.09813907 0.44641557 0.25223298 0.10058800 0.01208402 0.32660953 0.05141356 0.06784505 0.12889854 0.36365046 -0.07446613
Ce TZV2P-MOLOPT-SR-GTH-q30
1
2 0 4 10 5 4 4 3 2
18.92175586 -0.47783875 0.24652740 0.03512707 0.02519413 -0.16452820 0.39333766 -0.00814609 -0.02742931 0.24866675 -0.21013146 -0.11287835 0.07229558 0.27098530 -0.14142605 -0.05443848 -0.11576640 -0.06212388 -0.08747512
18.10410541 0.54772059 -0.30653992 -0.11568205 0.10883295 -0.09533453 -0.51892221 -0.01413324 0.07836605 0.68147396 0.23890110 0.00567858 -0.03575921 0.51173028 0.17558721 0.06065765 0.10643412 0.06913359 0.09553440
10.13153386 -0.23104737 0.07156887 0.22059431 -0.27868142 0.70844587 -0.24985218 -0.05660471 -0.00692178 0.24117943 -0.06987111 -0.14556702 0.05319524 0.76848162 -0.01214497 0.00289462 -0.00756213 -0.00795485 -0.01309062
5.17129985 0.19860198 0.10759629 0.04390602 -0.38295774 0.29083609 0.33429015 -0.00631066 0.04754370 0.42940019 -0.48174102 -0.20606435 -0.10651091 0.04092302 -0.38656845 -0.09169636 0.28018385 -0.00806824 0.02635014
2.64829192 0.56760545 0.22802343 0.02269293 -0.13332755 0.24377423 0.59985651 -0.01285936 0.01068581 0.25138971 -0.62947581 -0.24147686 -0.14431872 0.00642817 -0.49324774 -0.06984236 0.33340429 0.01075449 0.03757212
1.29719375 0.11157066 0.16861785 -0.13339840 -0.15461489 -0.23283872 0.19870256 0.14805529 0.04607636 0.16697597 -0.35848084 -0.02110988 -0.14827532 -0.13078119 -0.52203525 -0.18887389 0.26405606 0.10407835 0.14025305
0.59127221 -0.12030251 -0.70351647 0.21766028 -0.40783198 -0.16544737 -0.04548369 0.79199091 -0.14598556 0.18876327 -0.06736139 0.42283726 -0.54276738 -0.01429370 -0.44204368 -0.02105437 -0.58434554 -0.08843452 0.63473827
0.25305293 -0.02159731 -0.43895029 0.20585921 0.19878394 0.25105607 -0.00530476 0.58596665 0.12972533 -0.22247793 -0.15911508 0.66727938 -0.26038494 0.22005085 -0.27777103 0.38953336 -0.51627521 0.12253823 0.69594735
0.09592119 -0.14999084 -0.24508769 -0.75675406 0.28120601 0.39226593 0.01966069 0.05767763 0.79618796 -0.15101501 -0.31223874 0.48258353 0.68539904 0.02661582 -0.10583804 0.82036594 0.24145434 -0.76683077 0.21013891
0.03511016 -0.08237897 -0.02123756 -0.50403704 -0.66075705 -0.13945008 -0.00593472 -0.02170293 0.56258790 0.17942897 -0.09858070 0.08875399 0.32301435 -0.07733212 -0.00315655 0.34526713 0.22254376 -0.60779859 -0.17285621
Pr SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
4.51480477 -0.01312158 -0.00712185 0.02432025 0.00004678 -0.59346405
2.73134006 -0.07495538 0.01313221 -0.08156062 -0.00305920 -0.43691025
1.55355685 0.60129401 0.18898028 -0.23693650 -0.09648855 -0.45940838
0.73541002 -0.45045500 -0.39307410 0.65188787 0.38820416 -0.43659740
0.31060261 -0.41501439 -0.32628519 0.70214597 0.73723366 -0.22439905
0.11677802 -0.35003793 0.55576638 0.13639310 0.53844603 -0.06966793
0.03681324 -0.36739872 0.62786761 -0.00690304 0.08087356 -0.00528671
Pr DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
4.51480477 -0.02605110 -0.00448706 0.01239377 0.02309227 0.00596946 0.00194863 -0.00442046 -0.50806584 -0.34810266 -0.00686734
2.73134006 0.06479928 0.01947755 -0.19986631 -0.08253593 -0.00301571 -0.00935435 0.01650732 -0.39769407 -0.23448248 0.01941278
1.55355685 0.29045121 0.00078511 0.66789836 -0.20352481 -0.15210074 -0.09363187 -0.09194919 -0.43900088 -0.23469820 -0.03436360
0.73541002 -0.54683256 -0.02091163 -0.25559976 0.64028507 0.13459307 0.40530360 0.28930335 -0.19263892 -0.39646169 0.20885270
0.31060261 -0.59213760 -0.34253720 0.02298128 0.69868121 0.12161429 0.77821372 0.23354755 0.31631010 -0.57074688 0.62849334
0.11677802 0.26419463 0.49944712 -0.56338266 -0.09060227 0.72666285 0.47007647 -0.67651905 0.47062258 -0.50866692 0.67639021
0.03681324 -0.43738873 0.79522539 0.36132012 -0.21190339 0.64488480 -0.01680103 -0.62875623 0.17983135 -0.16457021 0.31979382
Pr TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
4.51480477 -0.02907188 0.00658882 -0.00290089 0.02453938 0.01450223 0.00405933 0.05855622 -0.00381841 0.01009495 0.01928180 -0.11632947 0.43282040 -0.43644688 -0.00501779
2.73134006 0.16607045 -0.11231667 0.10907743 -0.44392328 0.02032193 -0.05589606 -0.05790736 0.00869340 0.00940812 -0.01026747 -0.05717479 0.33435817 -0.32636595 0.01342096
1.55355685 0.32368057 0.01476184 0.04428852 0.72574405 -0.02919102 -0.15782085 -0.27500583 0.06482249 0.03533477 -0.04643579 -0.02590763 0.41273687 -0.32451193 -0.02790664
0.73541002 -0.80272310 0.32955957 -0.14825513 0.28502579 -0.38189323 0.72862170 -0.21961213 -0.23518681 -0.63355372 -0.40021507 -0.32411510 0.02177032 -0.37734256 0.26069588
0.31060261 -0.43712917 -0.28178164 0.34807306 -0.27700062 -0.20113241 0.46597109 0.58712636 -0.57949981 -0.51358412 0.33681402 -0.77254223 -0.37153273 -0.10762389 0.73199126
0.11677802 0.10047503 0.35851502 -0.75409638 -0.30900290 0.68794540 0.15811548 0.48999163 0.35293567 -0.26382006 0.80942312 -0.52359887 0.29671786 0.46805821 0.58694380
0.03681324 0.14582455 0.81888962 0.52377135 -0.14890831 0.58220187 0.44601860 -0.53343326 0.69282857 -0.51361565 -0.26188725 -0.08061895 0.55133237 0.47396475 0.22525394
Pr TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
4.51480477 -0.01786732 -0.00843878 -0.02631974 0.03265678 0.00607679 0.01986468 -0.06027920 -0.00428056 0.01219480 0.01847960 0.01486278 -0.05861144 -0.62309466 -0.00779310 0.01636565
2.73134006 0.05747387 0.02408080 0.14219802 -0.49089465 0.01838057 -0.07214031 0.04699882 0.01223027 0.01175296 -0.01110491 0.03793799 -0.05082330 -0.46546360 0.02283386 -0.05384311
1.55355685 0.29593234 -0.10758067 0.31032046 0.64501805 -0.03016927 -0.23551807 0.19071297 0.02681109 0.03193743 -0.06686301 0.10822906 -0.03487390 -0.51468957 -0.04233286 0.08741715
0.73541002 -0.61567021 0.26574846 -0.45626505 0.44667734 -0.14718657 0.68076833 0.54179045 -0.12091757 -0.73306139 -0.28210139 -0.34260650 -0.08719276 -0.33992875 0.31265519 -0.50073253
0.31060261 -0.53766363 -0.23508943 0.00531506 -0.33521311 -0.22624218 0.64076310 -0.43335703 -0.43574559 -0.53060780 0.54636265 -0.87729011 0.05588081 0.01830244 0.76799766 -0.29583459
0.11677802 0.49054658 0.14846836 -0.76821000 -0.13844691 0.60834686 0.20018778 -0.54326092 0.60312869 -0.07841146 0.70913110 -0.18168444 0.76064486 -0.05383521 0.53410974 0.55553029
0.03681324 -0.00579910 0.91642957 0.29057799 -0.10417134 0.74550636 0.15758933 0.42581505 0.65639452 -0.41667872 -0.33779322 0.25806955 0.63518474 -0.10680155 0.15741324 0.58508653
Nd SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
4.69889675 -0.00699237 -0.01117030 0.01970307 0.00029051 -0.57805673
2.96884013 -0.07497964 0.01538523 -0.04650492 0.01702526 -0.45826669
1.62747841 0.57964056 0.23059452 -0.25231718 -0.09531198 -0.48208434
0.75818905 -0.42766795 -0.42182592 0.65194362 0.37205567 -0.41684042
0.32014190 -0.33734382 -0.43162004 0.69965096 0.72664467 -0.21140953
0.12019590 -0.44429892 0.54552573 0.13847705 0.55934639 -0.07053817
0.03757949 -0.40526995 0.53351045 -0.00820257 0.10639261 -0.00334492
Nd DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
4.69889675 -0.02694194 -0.00854110 0.01848050 0.01762687 0.00869998 0.00215610 -0.00471271 -0.49416072 -0.33163809 -0.00707320
2.96884013 0.07797557 0.04481596 -0.20430779 -0.04803951 0.00493974 0.01279489 0.02531248 -0.40795679 -0.24624728 0.01834686
1.62747841 0.27990008 -0.05281392 0.65806828 -0.22334394 -0.14779379 -0.09416554 -0.08564240 -0.46529017 -0.23058386 -0.03455400
0.75818905 -0.61608224 -0.01278412 -0.17991715 0.65474377 0.07221708 0.38959945 0.26310516 -0.19463049 -0.37943734 0.14916577
0.32014190 -0.50790968 -0.35834658 -0.11882747 0.68986843 0.13635169 0.77650752 0.28417944 0.31338794 -0.58231514 0.55171805
0.12019590 0.28846338 0.53912847 -0.56434612 -0.05144366 0.68960915 0.48593037 -0.67045025 0.44550406 -0.50788241 0.70279553
0.03757949 -0.44057825 0.75887684 0.39985778 -0.20061077 0.69187357 0.00919254 -0.62651147 0.19574117 -0.18762034 0.42172811
Nd TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
4.69889675 0.02194148 0.00147603 0.06690960 -0.03034719 0.02186719 -0.00703677 0.06892111 -0.00228618 0.01148466 0.02850757 -0.10130321 0.35215445 -0.47971783 -0.00494987
2.96884013 -0.24580877 -0.02065994 -0.42780152 0.11347616 0.02370173 -0.03281987 -0.02000909 -0.00957540 -0.03865015 -0.06912426 -0.06182453 0.28132448 -0.38700348 0.01249105
1.62747841 0.59175026 -0.03123804 0.28343757 0.35584863 -0.07071868 -0.13575589 -0.35812670 0.08058108 0.06605892 0.02801898 -0.01063761 0.38992765 -0.38917204 -0.03011172
0.75818905 -0.21800709 0.15189715 0.73586667 -0.49394383 -0.41183682 0.76040998 -0.24555358 -0.29236684 -0.44476670 -0.34563922 -0.28376317 -0.05261370 -0.39340377 0.21217337
0.32014190 -0.66057238 -0.25158159 0.00401864 0.06744659 -0.16969408 0.42333499 0.65306662 -0.67010037 -0.51498983 0.09387187 -0.73650250 -0.44696738 -0.13317444 0.70040847
0.12019590 0.25551060 0.25074334 -0.43663946 -0.71770656 0.65826054 0.16826805 0.40187831 0.20222493 -0.36938578 0.86787187 -0.58002893 0.33342651 0.38635668 0.64188103
0.03757949 -0.19939814 0.92160561 -0.00147968 0.30974457 0.60186903 0.44124107 -0.46722160 0.64653073 -0.62811837 -0.33487924 -0.16251521 0.57539459 0.38323725 0.22652138
Nd TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
4.69889675 -0.03725714 0.02561130 0.05136192 -0.03690665 0.00398265 0.00738155 -0.07391263 -0.00145117 0.01964367 0.02382620 0.00788100 -0.02552006 -0.60375011 -0.00827705 0.01691660
2.96884013 0.16785975 -0.16790943 -0.42278454 0.15588118 0.02061123 -0.03882447 0.01308652 -0.00272359 -0.06149706 -0.05013254 0.01726000 -0.03303792 -0.48062028 0.02196211 -0.04830590
1.62747841 0.24406590 0.02385393 0.67232820 0.18216157 -0.03276037 -0.21687789 0.30684426 0.03239417 0.09201119 -0.01599777 0.12444979 -0.01101162 -0.53883234 -0.04534775 0.08676535
0.75818905 -0.78159659 0.36283488 0.19436234 -0.27859062 -0.13607502 0.73690955 0.53133983 -0.17534935 -0.63319675 -0.11808303 -0.35128513 -0.07447926 -0.32849504 0.26876700 -0.45399649
0.32014190 -0.39634724 -0.40449933 -0.40691521 0.04053723 -0.22804849 0.59290522 -0.51610785 -0.41381347 -0.53939868 0.55157666 -0.88271328 0.08350461 0.02373682 0.74872027 -0.34247700
0.12019590 0.37739549 0.42806838 -0.28281350 -0.69007155 0.58114994 0.15594006 -0.49406160 0.65527533 -0.01203312 0.70755193 -0.12969061 0.79182990 -0.02729143 0.58704718 0.49769932
0.03757949 -0.02133392 0.70147707 -0.28853042 0.62104861 0.76826317 0.18031241 0.32775918 0.60627251 -0.54344486 -0.42172618 0.25445746 0.59884989 -0.07023110 0.14124658 0.64710450
Pm SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
4.91020816 0.00389571 -0.02381099 0.01926012 -0.00088290 -0.58476246
3.10692883 -0.08187813 0.03404604 -0.04876020 0.00117572 -0.48294653
1.68276208 0.57996054 0.25470237 -0.23692358 -0.07662821 -0.48545095
0.78415755 -0.47239963 -0.41016533 0.67282280 0.37707700 -0.38946790
0.32994523 -0.10591271 -0.61566427 0.68736729 0.73722654 -0.18690147
0.12328495 -0.57674605 0.54420306 0.12612823 0.55030896 -0.05035359
0.03831524 -0.29985272 0.29994256 -0.00678754 0.07480617 -0.00005009
Pm DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
4.91020816 -0.05020858 0.01155574 0.05232215 0.01729242 0.00893041 -0.00100494 -0.01128647 -0.49113620 -0.33626456 -0.00538396
3.10692883 0.16022650 -0.07003480 -0.31011474 -0.04866643 -0.00287032 0.00187770 0.03462709 -0.42828500 -0.25479220 0.01608882
1.68276208 0.27112606 0.03261437 0.68649274 -0.22399764 -0.08258710 -0.08553463 -0.10448196 -0.44181729 -0.24559359 -0.04541352
0.78415755 -0.68588476 0.11150589 -0.11028117 0.68574911 0.02608331 0.41748235 0.32014813 -0.19711026 -0.35182275 0.23020856
0.32994523 -0.52456333 -0.35759012 -0.04558216 0.66639452 0.17458558 0.74898403 0.15902794 0.29460532 -0.55937351 0.63323498
0.12328495 0.25327037 0.49188835 -0.57193820 -0.05433886 0.72892106 0.50648919 -0.56012252 0.46542092 -0.53502902 0.64006690
0.03831524 -0.29756806 0.78207384 0.29743231 -0.17283346 0.65620500 -0.02965487 -0.73907723 0.19466199 -0.19686757 0.36603500
Pm TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
4.91020816 0.02647218 0.01240160 0.08372976 -0.02003010 0.00580021 -0.01091898 0.07111891 -0.00284689 0.01751617 0.03066765 -0.05724360 0.46851805 -0.37843550 -0.00909785
3.10692883 -0.23768535 -0.07643858 -0.44484296 0.04197102 0.02358251 -0.05327583 0.01423562 0.00684467 -0.03270566 -0.06373493 -0.01427314 0.40703840 -0.30824917 0.02639274
1.68276208 0.61070453 -0.05046310 0.18991759 0.34452287 -0.02394837 -0.07274530 -0.43674517 0.05473188 0.05995001 0.01389646 0.01601906 0.46462391 -0.27172077 -0.06387972
0.78415755 -0.29384849 0.26962231 0.79657641 -0.24744056 -0.24814416 0.83068572 -0.28099304 -0.26455345 -0.49018841 -0.27932598 -0.27966181 0.00176135 -0.43428317 0.28148618
0.32994523 -0.61237799 -0.36934009 -0.04002767 -0.00760418 -0.19413596 0.43082837 0.63771156 -0.62110712 -0.56561606 0.14687485 -0.75673232 -0.30719895 -0.22119355 0.75474895
0.12328495 0.18527931 0.41862662 -0.31213830 -0.74681963 0.63102582 0.08967204 0.44995209 0.25074908 -0.26601264 0.89714703 -0.57742635 0.26648890 0.44206621 0.52804329
0.03831524 -0.27232831 0.77916640 -0.15958968 0.51001667 0.70808108 0.32872124 -0.34044544 0.69160088 -0.60337434 -0.30055984 -0.10948569 0.48326448 0.50496124 0.25967262
Pm TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
4.91020816 -0.04378684 0.05423671 0.05723742 -0.00737441 -0.00274285 0.01074004 -0.06989618 -0.00049031 0.02699244 0.02606364 -0.05924264 -0.14943682 -0.58337063 -0.01073209 0.01587386
3.10692883 0.19259587 -0.26123335 -0.39217421 -0.02361751 0.02502544 -0.04637625 -0.02715624 0.00238018 -0.05080247 -0.05382060 -0.01978210 -0.13565577 -0.49006793 0.03112984 -0.04370725
1.68276208 0.11285278 -0.10805094 0.61663246 0.35444781 -0.01846822 -0.20564819 0.37378142 0.03705145 0.07213854 -0.01257857 0.04604359 -0.11924177 -0.52162602 -0.07413662 0.08937596
0.78415755 -0.68101470 0.60678053 0.08289326 -0.10743460 -0.10854627 0.72960636 0.56670088 -0.20538671 -0.66089409 -0.13801955 -0.41014270 -0.14473522 -0.23707002 0.32122314 -0.37602331
0.32994523 -0.38855284 -0.28910389 -0.52532075 -0.07040925 -0.22077744 0.61095937 -0.49581629 -0.49311181 -0.48979922 0.50480836 -0.85609855 0.16499888 0.08309714 0.77726164 -0.36482436
0.12328495 0.55592234 0.54111825 -0.13758863 -0.46961140 0.59247793 0.17056343 -0.44866807 0.51000328 -0.00413589 0.80265337 -0.10572956 0.77061523 -0.17925461 0.48913774 0.56474059
0.03831524 0.15636434 0.41541290 -0.40115318 0.79794740 0.76646595 0.14406265 0.29390100 0.67318272 -0.56105719 -0.27952192 0.28579443 0.55047870 -0.22842698 0.21643435 0.62962477
Sm SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
5.15953935 -0.00144423 -0.02043371 0.01541585 -0.00018167 -0.57146324
3.23503968 -0.05682313 0.04362917 -0.04065741 -0.00180086 -0.51050865
1.71179766 0.59508605 0.17037041 -0.22374777 -0.06159557 -0.47811980
0.79670420 -0.52142290 -0.37430501 0.67594234 0.36761802 -0.37953332
0.33431821 -0.19996454 -0.56984245 0.68807046 0.74311668 -0.19063777
0.12405760 -0.49555377 0.60072705 0.13275189 0.54804960 -0.06179469
0.03880572 -0.29189114 0.37809420 -0.00917591 0.09208108 -0.00229246
Sm DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
5.15953935 -0.05041158 0.00946092 0.04932099 0.01301669 0.01346793 0.00001068 -0.00899352 -0.49557570 -0.30521905 -0.00473342
3.23503968 0.18935425 -0.06772969 -0.30287676 -0.04372556 0.02019056 -0.00211978 0.02711230 -0.45414968 -0.25966556 0.01425377
1.71179766 0.24211250 0.03229863 0.68312654 -0.20282646 -0.14630926 -0.06424988 -0.08951863 -0.45337449 -0.21349764 -0.04130932
0.79670420 -0.76328716 0.09972358 -0.05226013 0.70749889 -0.13635862 0.38105663 0.28545898 -0.20977712 -0.33184311 0.22480489
0.33431821 -0.40336285 -0.43413145 -0.19088442 0.66538886 0.20141615 0.73753654 0.24466412 0.25088985 -0.55907673 0.54853538
0.12405760 0.26083358 0.49410321 -0.58933757 0.00915444 0.72102705 0.55327070 -0.49887790 0.44239280 -0.56765884 0.71180896
0.03880572 -0.29940297 0.74278334 0.22953100 -0.11575511 0.63163471 0.02438609 -0.77520574 0.19985201 -0.22115761 0.37412253
Sm TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
5.15953935 0.02895514 0.01513553 0.08561069 -0.01217890 0.02406019 -0.00955952 0.05543486 -0.00043417 0.02257594 0.02843103 -0.01673299 0.45620608 -0.37892634 -0.00791379
3.23503968 -0.21361523 -0.09435074 -0.44514388 -0.01246258 0.04102615 -0.04509658 0.01572257 0.00333843 -0.02164478 -0.03583556 0.00127946 0.39947996 -0.35114456 0.02363603
1.71179766 0.51444826 -0.01063289 0.20024773 0.46491199 -0.15785218 -0.07004406 -0.39985161 0.04305123 -0.02908123 -0.09169827 0.05872310 0.45107138 -0.28085755 -0.05184216
0.79670420 -0.29824852 0.31576098 0.77909287 -0.25728551 -0.46156694 0.79193994 -0.17156959 -0.27144926 -0.63815208 -0.29399092 -0.24668143 0.00339591 -0.43557126 0.27524949
0.33431821 -0.58581267 -0.39154261 -0.05185918 -0.14381016 -0.02991526 0.38096059 0.72143217 -0.60626458 -0.45846598 0.38393316 -0.76119685 -0.27907725 -0.24914428 0.74389108
0.12405760 0.39512363 0.27328347 -0.23601652 -0.77995389 0.67853840 0.20007302 0.21437419 0.36915480 -0.18363413 0.83710732 -0.58518430 0.29214137 0.39003141 0.52801204
0.03880572 -0.31720936 0.81428578 -0.29839523 0.29723381 0.54632163 0.42501728 -0.49085809 0.64855112 -0.58908869 -0.23433932 -0.11643422 0.51534858 0.50031158 0.29792308
Sm TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
5.15953935 -0.02857270 0.04727115 0.06886671 -0.03864386 -0.01362887 0.01429289 -0.05697376 0.00368169 0.01890085 0.02714217 -0.04780658 -0.16745573 -0.56490046 -0.01257262 0.01244197
3.23503968 0.12161495 -0.24592298 -0.41817332 0.11922597 0.02295704 -0.03166735 -0.04847172 0.00067954 -0.01217127 -0.02902225 -0.03780569 -0.16525833 -0.50262410 0.03651516 -0.03361057
1.71179766 0.18005083 0.00609825 0.63392759 0.29881635 0.04992477 -0.23720381 0.35201992 0.00311931 -0.02711447 -0.11263677 0.05363628 -0.15675474 -0.50199504 -0.07601170 0.05832761
0.79670420 -0.67911366 0.52667277 0.14684678 -0.31436809 -0.06383634 0.65104159 0.68177129 -0.24784081 -0.69591931 -0.31923252 -0.35748530 -0.10163886 -0.26180049 0.37600918 -0.31606037
0.33431821 -0.37757810 -0.42937176 -0.36333615 -0.23905944 -0.37341343 0.63263989 -0.39912695 -0.40827282 -0.53443407 0.53837926 -0.85168166 0.22268318 0.04006518 0.81647443 -0.24778708
0.12405760 0.58775035 0.43209388 -0.21009293 -0.57797409 0.49310026 0.28598366 -0.47533867 0.62359309 -0.19133400 0.64487382 -0.08141213 0.73400734 -0.19768131 0.40811356 0.56399390
0.03880572 -0.05257417 0.53740181 -0.46990221 0.63637242 0.78111089 0.19144766 0.14291673 0.61886683 -0.43843729 -0.42203093 0.36554491 0.56691374 -0.25891091 0.13476171 0.71828386
Eu SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
5.38735781 0.00079848 -0.01891094 0.01709100 0.00091280 -0.57697386
3.40181322 -0.07910364 0.05910460 -0.04310986 -0.00345470 -0.50237084
1.82272942 0.62835237 0.09100269 -0.25004897 -0.05585539 -0.47084555
0.85201750 -0.52577723 -0.29789821 0.63878876 0.32114452 -0.38614078
0.35752803 -0.29302841 -0.55773250 0.70844501 0.73421953 -0.19768836
0.13428391 -0.39713619 0.60325424 0.15899539 0.57775396 -0.06943160
0.04021574 -0.28087502 0.47343739 -0.01000055 0.14441486 -0.00479976
Eu DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
5.38735781 -0.04280330 -0.01614584 0.05111328 0.01469124 0.00986923 0.00032400 -0.00307493 -0.46191946 -0.36224305 0.00077931
3.40181322 0.15002033 0.06128614 -0.30235864 -0.05276084 0.02751877 -0.00142451 0.00987284 -0.41231806 -0.30550873 -0.00263020
1.82272942 0.28454905 -0.08245512 0.65032627 -0.20275248 -0.19459679 -0.06724527 -0.04302561 -0.42692025 -0.25257735 0.00132151
0.85201750 -0.78389418 0.06107700 0.04815764 0.66661077 -0.00387122 0.36397843 0.14539050 -0.20337496 -0.33335375 0.03250553
0.35752803 -0.35168976 -0.44428259 -0.33764930 0.67738184 0.21816470 0.80412424 0.29588877 0.29703727 -0.52929069 0.48694343
0.13428391 0.26075225 0.48492685 -0.55080509 -0.03971222 0.65517856 0.46496314 -0.65188013 0.47058457 -0.50211418 0.66602987
0.04021574 -0.29753339 0.74358120 0.25165448 -0.22605034 0.69599399 -0.01375210 -0.68147312 0.28865373 -0.26126053 0.56411385
Eu TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
5.38735781 0.00079804 0.02497844 0.10615071 0.02061457 0.00981804 -0.00436431 0.04044263 -0.00341551 0.01620943 0.03761877 -0.00782654 0.42275805 -0.41827242 -0.00052121
3.40181322 -0.06568028 -0.11789614 -0.48197314 -0.14835241 0.07702988 -0.06801652 0.06159602 0.00563854 -0.02408818 -0.06286073 0.00499738 0.36186472 -0.37147520 0.00046036
1.82272942 0.44901357 -0.04059420 0.21271630 0.51339547 -0.12295581 -0.07024239 -0.41811854 0.04609091 0.03199741 -0.03261301 0.07722614 0.42785472 -0.30121487 -0.00828404
0.85201750 -0.48248507 0.34574390 0.69069400 -0.09167955 -0.46962562 0.76488191 -0.16814955 -0.18701302 -0.45732536 -0.33139602 -0.17887040 0.07636973 -0.39025911 0.09544475
0.35752803 -0.63999672 -0.29667184 -0.22066854 -0.06501608 -0.16963221 0.33846799 0.70923179 -0.59352584 -0.63579882 0.02829840 -0.74693141 -0.34580120 -0.31995467 0.66034602
0.13428391 0.37126147 0.23523749 0.03850385 -0.80227872 0.58961978 0.16172654 0.37607759 0.23949896 -0.35202161 0.87593566 -0.60232363 0.27128074 0.30910909 0.64309485
0.04021574 -0.11768413 0.84908126 -0.42889432 0.24022556 0.61796204 0.51445148 -0.38344341 0.74379139 -0.51071258 -0.34012108 -0.20311324 0.55521694 0.49608706 0.37575702
Eu TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
5.38735781 -0.04872403 0.05532284 0.08881389 0.01707212 -0.00215823 0.01078839 -0.04042394 -0.00005429 0.03241438 0.02957484 -0.03869619 -0.01285003 -0.59332511 -0.00341713 0.00465520
3.40181322 0.17361873 -0.24396612 -0.42014217 -0.14945422 0.03680216 -0.04818546 -0.10369696 0.00503437 -0.04901809 -0.05071572 -0.02874767 -0.02062684 -0.51742036 0.00820535 -0.01206244
1.82272942 0.25673975 -0.02703679 0.44385774 0.49691065 -0.02844036 -0.21458965 0.38376066 0.00054820 0.00571835 -0.05705593 0.08033183 -0.00123273 -0.52033322 -0.02634948 0.03103942
0.85201750 -0.72588499 0.51127213 0.20532938 -0.03605446 -0.18776309 0.69632311 0.57480838 -0.12594532 -0.64844066 -0.11605864 -0.28265812 -0.06207032 -0.31440175 0.17512798 -0.14572590
0.35752803 -0.46240741 -0.39453132 -0.34200003 -0.20638160 -0.26606315 0.60747226 -0.46966223 -0.41316831 -0.55901685 0.53821251 -0.88861491 0.03841570 0.06978718 0.83642875 -0.19916612
0.13428391 0.37518611 0.42037293 0.12924549 -0.73628922 0.49002233 0.21610582 -0.46113603 0.58606515 0.06291588 0.75651486 -0.24721397 0.67104745 0.01943985 0.51858922 0.37742021
0.04021574 0.14167906 0.58559489 -0.66539791 0.38004825 0.80725810 0.22566103 0.27696006 0.68551565 -0.50949023 -0.34327950 0.24612222 0.73741082 -0.07347251 -0.00300962 0.89191938
Gd SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
5.51542296 -0.01311383 -0.00356326 0.01710098 0.00140876 -0.59833860
3.48026986 -0.01580930 0.01156882 -0.04767679 -0.00607212 -0.52130884
1.86696392 0.57584226 0.07774408 -0.23020627 -0.04655964 -0.46585003
0.87820767 -0.60385075 -0.22822540 0.68340549 0.35607891 -0.35648568
0.36542166 -0.42645822 -0.32066102 0.68164251 0.74769112 -0.15859443
0.13152849 -0.23426340 0.60483176 0.11240660 0.54931902 -0.03125492
0.04378981 -0.25807384 0.68780633 -0.01116835 0.10103347 0.00080978
Gd DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
5.51542296 -0.02724033 -0.01090649 0.02855186 0.01524002 0.00826436 0.00179298 -0.00379733 -0.50400257 -0.33255774 0.00331856
3.48026986 0.08700772 0.04412419 -0.21256665 -0.05169413 0.01563538 -0.00732999 0.01053907 -0.45467564 -0.27169716 -0.01027198
1.86696392 0.35640361 -0.06653306 0.57717060 -0.19865510 -0.16313093 -0.04949884 -0.03863153 -0.42682592 -0.21972172 0.01548352
0.87820767 -0.74073795 0.04116961 0.01581467 0.69800746 0.01663008 0.38769909 0.17052534 -0.19941105 -0.31289779 -0.03079149
0.36542166 -0.41237639 -0.33658617 -0.24055603 0.65615438 0.19598462 0.81597415 0.26617271 0.26150586 -0.54211618 0.51270670
0.13152849 0.28453883 0.43283151 -0.68115615 -0.05826563 0.67157013 0.42474625 -0.71654047 0.44876308 -0.56000607 0.68364951
0.04378981 -0.25486223 0.83137185 0.31429810 -0.19100718 0.69525719 -0.03097024 -0.62050388 0.21801999 -0.24881033 0.51812239
Gd TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
5.51542296 0.00838600 0.02296341 0.09861267 0.01060887 0.01258801 -0.00099257 0.04330621 0.00419927 0.03174974 0.05336582 -0.15284056 0.41613730 -0.42082529 -0.00200309
3.48026986 -0.09948633 -0.10592516 -0.47611953 -0.10436093 0.06455858 -0.06258560 0.05422868 -0.00782563 -0.04750961 -0.09003634 -0.11371892 0.36260499 -0.37761777 0.00467950
1.86696392 0.46177843 -0.02524166 0.21418605 0.50264302 -0.14799425 -0.08739953 -0.42652530 0.04751146 -0.01316709 -0.07291520 -0.04996427 0.41828632 -0.29404711 -0.01684552
0.87820767 -0.44878520 0.26931194 0.74276511 -0.14647969 -0.43269116 0.80728433 -0.23931902 -0.33710564 -0.64277096 -0.47999855 -0.28756495 -0.02957151 -0.35322559 0.05642879
0.36542166 -0.62968149 -0.24102394 -0.23194116 -0.07537567 -0.08716477 0.37116944 0.73797043 -0.60894535 -0.40470443 0.44797678 -0.75273018 -0.44731389 -0.13789502 0.54412375
0.13152849 0.39682284 0.25287666 -0.02198962 -0.80308460 0.63270019 0.20278459 0.22291716 0.39187238 -0.39013009 0.69469801 -0.54505726 0.29495750 0.50081342 0.74415350
0.04378981 -0.14634730 0.89053205 -0.33426010 0.25350263 0.61533939 0.39729969 -0.40211190 0.59970424 -0.51712644 -0.26465410 -0.12176865 0.48209937 0.44637400 0.38297654
Gd TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
5.51542296 -0.04130786 0.04691719 0.08359565 0.00229809 -0.00275663 0.00849185 -0.04336622 -0.00088178 0.05687714 0.03724124 -0.00366573 0.03928397 -0.60998756 -0.00645088 0.01686148
3.48026986 0.15408951 -0.20573405 -0.44182334 -0.06494758 0.03370822 -0.05105470 -0.08663892 0.00313831 -0.09275824 -0.06702945 0.00773442 0.01733682 -0.53556503 0.01917786 -0.05445645
1.86696392 0.27120393 -0.08761132 0.53127926 0.38316465 0.00509454 -0.17530406 0.42328919 0.02525314 -0.03438375 -0.06490621 0.11252754 0.03703747 -0.49856243 -0.04858165 0.10843012
0.87820767 -0.74617383 0.45206747 0.27652157 -0.07932883 -0.25722880 0.74169839 0.53999898 -0.19187196 -0.84290296 -0.11575006 -0.34265740 -0.00889913 -0.29498298 0.15134547 -0.29653596
0.36542166 -0.42516574 -0.29542478 -0.46466365 -0.11141634 -0.31747850 0.51290693 -0.58255642 -0.45712370 -0.27654111 0.68059458 -0.85862968 0.24633783 0.04450939 0.69743794 -0.32614550
0.13152849 0.38927186 0.51621922 -0.03161299 -0.68371279 0.52779418 0.24947641 -0.37288018 0.54202385 0.02894479 0.70384858 0.00345982 0.79348763 0.05772527 0.69154801 0.28327077
0.04378981 0.10920003 0.62423830 -0.47134954 0.60232178 0.74384424 0.30192931 0.20354070 0.67807438 -0.44629639 -0.13378135 0.36413362 0.55353436 -0.01387539 0.09831903 0.84287977
Tb SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
5.84477789 -0.00712686 -0.00922139 0.01400644 0.00050746 -0.57563145
3.68165815 -0.02195950 0.02542809 -0.04217342 -0.00309693 -0.53498283
1.93284624 0.57011238 0.08571468 -0.21234419 -0.04605456 -0.47558910
0.89942049 -0.62235210 -0.22514541 0.69330085 0.36755909 -0.35624446
0.37493998 -0.36994493 -0.41118113 0.67773290 0.73150635 -0.16644117
0.13899508 -0.28989359 0.65204056 0.11342331 0.56178165 -0.04051545
0.04156639 -0.25733089 0.58907054 -0.00907586 0.10986022 -0.00158677
Tb DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
5.84477789 -0.02490765 -0.01427314 0.02691836 0.01396340 -0.00222201 0.00124240 -0.00191960 -0.46082028 -0.35700486 0.00380828
3.68165815 0.06562519 0.04073133 -0.14200227 -0.04497430 0.03279220 -0.00522408 0.00539206 -0.49240581 -0.27275943 -0.01154895
1.93284624 0.31080535 0.02801655 0.56649083 -0.20024875 -0.13292414 -0.04744827 -0.03331718 -0.40971159 -0.26676561 0.01132184
0.89942049 -0.67175365 -0.05482284 -0.20025511 0.70108134 -0.03308660 0.39637917 0.17710583 -0.10728102 -0.38911095 -0.02776626
0.37493998 -0.37761812 -0.43294780 -0.15375301 0.67521511 0.07252452 0.79797641 0.28655380 0.37874137 -0.58144321 0.55487303
0.13899508 0.30875506 0.45810354 -0.70746257 0.02631729 0.69007303 0.45100643 -0.69525741 0.43552637 -0.45677031 0.61486039
0.04156639 -0.45748757 0.77268630 0.30651838 -0.09777365 0.70618382 -0.02074197 -0.63403058 0.18077650 -0.16989195 0.55947797
Tb TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
5.84477789 0.02221179 0.02037521 0.12667105 0.00826132 -0.00561706 0.00612856 0.01545700 -0.00654099 0.01907850 0.03080006 -0.18908511 0.38705452 -0.40177549 0.00051031
3.68165815 -0.13244448 -0.07387520 -0.49266797 -0.05240305 0.07310533 -0.07653566 0.11813872 0.00437381 -0.01329470 -0.03084531 -0.09458130 0.42211674 -0.38462714 0.00417420
1.93284624 0.46757374 -0.08106190 0.23715393 0.46187616 -0.10017464 -0.07083161 -0.45280944 0.07308793 -0.03052700 -0.09352295 -0.10714495 0.39837261 -0.30567297 -0.00572279
0.89942049 -0.38896858 0.28341832 0.73106940 -0.27309474 -0.34619900 0.81498719 -0.28084198 -0.18868812 -0.65884075 -0.46990235 -0.39848361 -0.15834073 -0.35395321 0.05665780
0.37493998 -0.67593717 -0.24190327 -0.21249835 -0.00230991 -0.21304694 0.38561269 0.69104472 -0.62636903 -0.48274265 0.29305774 -0.72696894 -0.39347577 -0.02241094 0.62488073
0.13899508 0.35636291 0.33267502 -0.21975949 -0.73417331 0.64638935 0.19906125 0.32848091 0.28304994 -0.32056053 0.80620462 -0.49810126 0.29679682 0.52570555 0.66792774
0.04156639 -0.16780275 0.85909282 -0.23891104 0.41262520 0.63366171 0.36954157 -0.34125240 0.69752247 -0.47818063 -0.18082156 -0.09188727 0.49530010 0.44164579 0.40017005
Tb TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
5.84477789 -0.04212759 0.07412075 0.09798077 -0.03837452 -0.00648484 0.01237214 -0.00999459 -0.00106139 0.02633872 0.03441011 -0.06489920 -0.12795429 -0.57117063 -0.00455226 0.01569035
3.68165815 0.12482638 -0.28482945 -0.41062246 0.13865415 0.06518053 -0.00978936 -0.14416200 0.00353916 -0.02801676 -0.04443401 0.03363334 -0.15753183 -0.55657948 0.02600668 -0.06907587
1.93284624 0.32069131 0.04692584 0.61237653 0.13574095 -0.06970328 -0.27772280 0.36624866 0.02237910 -0.02177838 -0.08836235 0.02965499 -0.10415180 -0.49884979 -0.03102035 0.07394095
0.89942049 -0.70039969 0.52632099 0.13330968 -0.22061033 -0.34277394 0.57297453 0.65890513 -0.19185806 -0.72496326 -0.30098536 -0.49999905 -0.07142318 -0.20368316 0.16203407 -0.29758864
0.37493998 -0.48416682 -0.35913055 -0.34628231 0.20359812 -0.26481118 0.65314082 -0.43977290 -0.40010581 -0.53886000 0.51923979 -0.77153167 0.30885058 0.02935498 0.75855627 -0.29184515
0.13899508 0.35091111 0.29410704 -0.44332051 -0.66793638 0.61378201 0.35602127 -0.20865625 0.58920226 -0.13870892 0.69520440 -0.00196785 0.75290741 -0.16223896 0.61926997 0.28304815
0.04156639 0.17800249 0.64706165 -0.33551150 0.65162619 0.65307243 0.20242839 0.41699609 0.67485705 -0.40356540 -0.38147392 0.38537441 0.52972096 -0.21555104 0.11481597 0.85770987
Dy SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
6.18926622 -0.00278525 -0.01076236 0.01150504 -0.00051549 -0.57033431
3.90600043 -0.02157336 0.00960715 -0.03150214 0.00038945 -0.54365704
2.02665801 0.53495720 0.23255382 -0.21460386 -0.05193089 -0.47514979
0.93785388 -0.56588038 -0.36395406 0.69188284 0.35682811 -0.35137115
0.39108547 -0.13714858 -0.59901178 0.67877935 0.71453917 -0.16705426
0.14521094 -0.51736088 0.56209669 0.11541251 0.59363925 -0.04484401
0.04260420 -0.32658079 0.37212934 -0.00755762 0.08368203 -0.00294767
Dy DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
6.18926622 -0.01857360 -0.00237197 0.01241798 0.01201959 -0.00184807 -0.00068977 -0.00755396 -0.45335182 -0.35447910 -0.00295257
3.90600043 0.03725470 -0.00617227 -0.07358441 -0.04157370 0.03821863 0.00078636 0.02096209 -0.50453223 -0.26767005 0.00743413
2.02665801 0.34367239 0.05216172 0.50327136 -0.18200927 -0.15687815 -0.05834361 -0.04853219 -0.38520182 -0.28766144 -0.02985930
0.93785388 -0.70149154 0.03883427 -0.19462953 0.69658145 0.07059631 0.39640511 0.13840544 -0.15957247 -0.33534414 0.12226655
0.39108547 -0.33274886 -0.50670870 -0.19436248 0.67006218 0.11114034 0.82363879 0.25270765 0.32559199 -0.55244239 0.69105625
0.14521094 0.35579052 0.38924895 -0.77899941 -0.06646420 0.75924850 0.39803765 -0.74527679 0.47023313 -0.51443162 0.60787315
0.04260420 -0.38827479 0.76645866 0.24218085 -0.16239843 0.61654754 -0.05141095 -0.59891021 0.19734793 -0.19406192 0.37017135
Dy TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
6.18926622 -0.07910021 0.05682513 -0.01756416 0.09096355 -0.00187223 0.00251834 0.01565962 0.00667413 -0.00958345 -0.00926557 -0.08023456 0.43865057 -0.37437522 -0.00206210
3.90600043 0.25781892 -0.21998508 0.06310558 -0.36429559 0.06364479 -0.08065350 0.07068037 -0.03539642 0.06025769 0.07668646 0.08183118 0.58982547 -0.26373575 0.00613962
2.02665801 0.27976770 0.09559854 -0.01516100 0.60602746 -0.15064195 -0.02407050 -0.36345215 0.11892837 -0.10801718 -0.21807412 -0.05716898 0.35374054 -0.32730958 -0.02483336
0.93785388 -0.83080734 0.34392790 0.19957141 0.05071469 -0.23264542 0.90031469 -0.10879167 -0.03837559 -0.64958834 -0.50722815 -0.38965392 -0.18186069 -0.51267653 0.11227174
0.39108547 -0.25056329 -0.58573436 0.12504511 -0.39658968 -0.02369516 0.27590196 0.79398869 -0.70641347 -0.50535656 0.21053870 -0.75967213 -0.17311047 -0.06356710 0.71610272
0.14521094 0.01283083 0.42836558 -0.74182020 -0.42553947 0.79542058 0.05784689 0.20219114 0.28462361 -0.37165069 0.79575297 -0.49709034 0.32087568 0.47779727 0.52502787
0.04260420 0.30954024 0.54255892 0.62427325 -0.38833733 0.53467147 0.32074068 -0.42370588 0.63486638 -0.41126020 -0.10792258 -0.08698883 0.41055751 0.43357451 0.44528535
Dy TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
6.18926622 -0.01608605 0.05958229 0.08659831 -0.04938139 -0.00878563 0.00700112 -0.01107459 0.00259811 -0.01565361 -0.00957587 -0.05565573 -0.08980457 -0.57236418 -0.00495402 0.00610170
3.90600043 0.02549404 -0.22612652 -0.33812273 0.15279268 0.04530256 -0.04172120 -0.11388801 -0.00799367 0.09309647 0.06384269 0.15389211 -0.03351851 -0.61736903 0.01407248 -0.01499788
2.02665801 0.37973927 0.02272219 0.47471487 0.25361499 -0.02802441 -0.16511112 0.36128866 0.04495143 -0.19457032 -0.19845765 -0.03464301 -0.08839896 -0.47817814 -0.04176855 0.03698250
0.93785388 -0.63570885 0.49606135 0.25099227 -0.37226110 -0.18685230 0.77866163 0.50108258 -0.19474988 -0.82232488 -0.23143267 -0.55210721 -0.27006648 -0.16215727 0.18012877 -0.16429160
0.39108547 -0.55074830 -0.39395152 -0.38570942 0.22604531 -0.31623423 0.50780026 -0.60481953 -0.55794493 -0.29917441 0.62783106 -0.76334156 0.21738759 0.02794888 0.82114387 -0.24002434
0.14521094 0.38350226 0.28547621 -0.59638568 -0.52244457 0.67009959 0.23445084 -0.39721734 0.54133437 -0.13240312 0.70443039 -0.16563449 0.73502099 -0.09999136 0.52333690 0.20082044
0.04260420 -0.01913047 0.67972725 -0.29218963 0.66878410 0.64275484 0.22761022 0.28584147 0.59635204 -0.41228180 -0.11176710 0.23889754 0.56793323 -0.15976859 0.13201389 0.93457898
Ho SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
6.54556284 0.00043410 -0.00903029 0.01204044 -0.00132027 -0.56510690
4.12151213 -0.02839392 0.00510600 -0.03661087 0.00317876 -0.55004688
2.12457025 0.53196571 0.24222609 -0.21788429 -0.04997790 -0.47236877
0.98247832 -0.56320498 -0.35310914 0.68523644 0.34515538 -0.35198821
0.40915783 -0.13401428 -0.61298785 0.68349513 0.70999853 -0.17026486
0.15211707 -0.50543929 0.53520471 0.11941504 0.60460900 -0.04560581
0.04370827 -0.35436919 0.39285450 -0.00816004 0.09331761 -0.00215703
Ho DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
6.54556284 -0.00724016 -0.00662303 0.00110941 0.01327301 -0.00447139 -0.00219331 -0.00638452 -0.49398256 -0.28471169 -0.00061775
4.12151213 -0.00414789 0.01887193 -0.02801776 -0.04501530 0.03105970 0.00561969 0.01788856 -0.53681994 -0.20453866 0.00068013
2.12457025 0.39349538 -0.11215912 0.44221327 -0.19044968 -0.13821101 -0.05906355 -0.03330126 -0.42123036 -0.22709402 -0.01761622
0.98247832 -0.64761857 0.15454591 -0.19253945 0.67399760 0.13519541 0.38764393 0.06641086 -0.21423716 -0.29843037 0.10377678
0.40915783 -0.45602699 -0.38768259 -0.21134060 0.68954163 0.05047100 0.85762208 0.18495863 0.22724942 -0.57578448 0.68776735
0.15211707 0.37427888 0.48081888 -0.71995150 -0.05725638 0.73919450 0.31416910 -0.79367825 0.39958878 -0.58965160 0.59724858
0.04370827 -0.27863355 0.76266067 0.45121475 -0.16884208 0.64240127 -0.10949627 -0.57444321 0.18209752 -0.23927814 0.39898548
Ho TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
6.54556284 -0.06367390 0.04774420 -0.02708887 0.07692704 -0.00657348 0.00560091 0.01056595 0.00331374 -0.00817152 -0.00643255 -0.04466285 0.33941155 -0.46375440 -0.00035980
4.12151213 0.20442777 -0.17900959 0.10403866 -0.30846957 0.06277899 -0.05874173 0.05885008 -0.01167813 0.04044414 0.03797277 0.06850567 0.52515491 -0.37378106 0.00015378
2.12457025 0.28002330 -0.01150262 -0.05538333 0.58569982 -0.08346455 -0.10059300 -0.31632718 0.05011054 -0.05843310 -0.11086017 -0.02138483 0.27307417 -0.39773919 -0.01464264
0.98247832 -0.80126659 0.46518002 0.06924046 0.06109674 -0.34370610 0.80106461 -0.12884032 -0.17034312 -0.44728015 -0.10101954 -0.23947022 -0.27881775 -0.50368937 0.08873392
0.40915783 -0.26351526 -0.51522165 0.29973249 -0.47593609 -0.20173442 0.34062356 0.69338453 -0.66718431 -0.59863331 0.13515648 -0.71605900 -0.31827885 -0.18301859 0.72443490
0.15211707 0.14439441 0.32445927 -0.72024747 -0.50679038 0.76758991 0.15218398 0.39874449 0.27579366 -0.15484515 0.94070499 -0.61293379 0.32926557 0.29879153 0.50757149
0.04370827 0.37871320 0.61516188 0.60990542 -0.26229757 0.49094229 0.45333234 -0.48988065 0.66867612 -0.64224970 -0.26986778 -0.21698060 0.49697690 0.33248752 0.45768657
Ho TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
6.54556284 -0.02461029 -0.01354241 -0.03266500 0.10637237 -0.00767966 0.00963299 -0.00413381 0.00021084 -0.01161439 -0.00785944 0.03663418 -0.04594112 -0.57324859 -0.00164074 0.00220095
4.12151213 0.05657195 0.04822699 0.10655097 -0.40656384 0.03294391 -0.03443569 -0.09668419 0.00403486 0.05004771 0.03450867 0.25155122 0.02484108 -0.59143780 0.00051465 0.00395633
2.12457025 0.41191888 -0.12756770 0.24912276 0.41914190 -0.00264834 -0.20987202 0.27563329 -0.00564528 -0.07857228 -0.11170323 0.03736632 -0.05964719 -0.47858763 -0.03187682 0.03886297
0.98247832 -0.70938910 0.16426554 -0.33504765 0.47225765 -0.18737793 0.69887317 0.51394751 -0.11590730 -0.41712729 0.11316009 -0.48388125 -0.25646982 -0.27474883 0.13770232 -0.10190425
0.40915783 -0.47746562 -0.22177385 0.19287104 -0.57935261 -0.32690103 0.58520490 -0.43969368 -0.38932765 -0.62842827 0.53294222 -0.76980674 0.20289994 -0.08250960 0.78106820 0.00342750
0.15211707 0.30820661 0.14054036 -0.84243000 -0.28193984 0.63719894 0.27335919 -0.52165963 0.73775025 0.07376673 0.66314089 -0.19187490 0.70631063 -0.06333672 0.60675126 -0.04874662
0.04370827 0.01786506 0.94090321 0.25763009 -0.09769350 0.67145472 0.22149807 0.43018604 0.53913436 -0.64562213 -0.49968121 0.26537562 0.62281191 -0.07896177 0.04247770 0.99282260
Er SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
6.88248204 -0.00083346 -0.00900915 0.01238891 -0.00163958 -0.56144484
4.32695865 -0.02985967 0.01597323 -0.03911820 0.00435163 -0.55456245
2.22282095 0.58582946 0.03782144 -0.23022828 -0.04708858 -0.47115301
1.02760045 -0.64969952 -0.11684589 0.66802701 0.33406347 -0.35199511
0.42827664 -0.34090478 -0.54638293 0.69409604 0.70080682 -0.17096975
0.16055257 -0.28430139 0.67094758 0.13121537 0.61984377 -0.04604479
0.04488487 -0.19172569 0.48566996 -0.00802203 0.10404873 -0.00191935
Er DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
6.88248204 -0.00057480 -0.01022403 -0.00549710 0.01353865 -0.00624407 -0.00191026 -0.00498305 -0.47760921 -0.30344934 0.00050088
4.32695865 -0.02755342 0.02757125 -0.00082663 -0.04424432 0.02674523 0.00511764 0.01385333 -0.51681716 -0.24533381 -0.00270751
2.22282095 0.42560596 -0.05084926 0.41689365 -0.21375741 -0.11328108 -0.05223944 -0.02768566 -0.41359698 -0.23914739 -0.01063382
1.02760045 -0.63109636 0.09500542 -0.22624079 0.65612053 0.13432680 0.36647712 0.06905643 -0.22471871 -0.28032289 0.07706033
0.42827664 -0.46227863 -0.43362713 -0.12286400 0.71012254 -0.03660703 0.84573332 0.26795615 0.22389756 -0.53998034 0.67249581
0.16055257 0.32719666 0.40556778 -0.78219948 0.00438748 0.72037937 0.37901153 -0.76572208 0.43176612 -0.59208325 0.59219143
0.04488487 -0.31473520 0.79687258 0.38477565 -0.13183131 0.66938994 -0.06341245 -0.57975613 0.21604723 -0.26422734 0.43703518
Er TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
6.88248204 -0.05215566 0.02158139 -0.02484296 0.06791895 -0.00446059 0.00936983 0.00834330 0.00073670 -0.00446844 -0.00464029 -0.06168487 0.32549240 -0.46656698 0.00139907
4.32695865 0.15951458 -0.08444323 0.09696931 -0.26695408 0.04178938 -0.04209350 0.02336631 -0.00124364 0.01668949 0.01841771 0.05657972 0.46639016 -0.41805988 -0.00497081
2.22282095 0.35622159 0.00943855 -0.01553411 0.51647095 -0.08745884 -0.19641508 -0.18899241 0.01425327 0.00049402 -0.05714068 -0.02989715 0.27869711 -0.39547250 -0.00553230
1.02760045 -0.86480507 0.31956787 -0.05090777 0.12315657 -0.22840835 0.72316965 -0.13579216 -0.11331877 -0.33780162 0.05527051 -0.27905151 -0.20499442 -0.44312272 0.06155013
0.42827664 -0.17966337 -0.48048968 0.45763046 -0.51444117 -0.16610476 0.56841913 0.43330721 -0.54248140 -0.75407309 0.12849486 -0.77415290 -0.28566520 -0.11259222 0.74321097
0.16055257 0.09788214 0.13413894 -0.76741399 -0.53372222 0.84986497 0.12818490 0.41774829 0.46163088 -0.15871487 0.86996429 -0.54966679 0.38511083 0.34150919 0.48572709
0.04488487 0.23493278 0.80082913 0.43450776 -0.30447270 0.43422698 0.31153723 -0.76351685 0.69250593 -0.54016172 -0.46901022 -0.11306560 0.57177370 0.35423073 0.45591772
Er TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
6.88248204 -0.00921755 0.02243897 0.02953464 -0.01693951 -0.00917415 0.01021546 -0.00393451 -0.00176135 -0.00435042 -0.00175494 -0.00180170 -0.04465337 -0.56894926 -0.00245497 0.00839884
4.32695865 0.00657492 -0.08574987 -0.12827502 0.04389774 0.04012683 -0.03715686 -0.04002683 0.00754741 0.02060555 0.00976648 0.13957569 -0.02774915 -0.58879742 0.00356864 -0.01791905
2.22282095 0.30102459 -0.06291559 0.37969249 0.37345184 -0.04513269 -0.22268109 0.17362732 -0.01227480 -0.01749224 -0.05464251 0.02682739 -0.04283333 -0.48227221 -0.03362967 0.05939475
1.02760045 -0.47583547 0.37259887 0.09570108 -0.63542283 -0.12261036 0.70116242 0.29711933 -0.06661932 -0.38814983 0.14804898 -0.34682119 -0.14342385 -0.28774448 0.13496366 -0.14161013
0.42827664 -0.65098497 -0.27085896 -0.48730752 0.43217863 -0.27837288 0.62247403 -0.28227266 -0.27943031 -0.71222439 0.49889817 -0.79849387 0.18621099 -0.03715354 0.85117173 -0.10952040
0.16055257 0.50704494 0.11703098 -0.76563453 -0.22326861 0.68024809 0.17807475 -0.64909476 0.68377483 0.20655424 0.69740362 -0.25916401 0.66715196 -0.02962215 0.50390300 0.13606357
0.04488487 -0.04427876 0.87309469 -0.07538756 0.46683012 0.66408319 0.19523031 0.61559253 0.67061301 -0.54649975 -0.48961826 0.39338568 0.70360834 -0.10942167 0.04715454 0.97237811
Tm SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
7.21251657 0.00097210 -0.01116735 0.00881060 -0.00153325 -0.55832016
4.53133922 -0.02490114 0.01344484 -0.02251680 0.00552368 -0.56383872
2.29200497 0.54156545 0.19797674 -0.23455203 -0.03421405 -0.46787425
1.05272287 -0.60688493 -0.29292659 0.66198240 0.32132044 -0.34642730
0.43882774 -0.16611683 -0.62335717 0.69783534 0.71107247 -0.17019927
0.16435080 -0.47618960 0.58710152 0.13836400 0.61201264 -0.04967893
0.04571635 -0.28883419 0.37607365 -0.00782678 0.12396042 -0.00324375
Tm DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
7.21251657 -0.00488381 -0.00771561 -0.00361202 0.00898398 0.00216626 -0.00377681 -0.00611023 -0.49760690 -0.26437871 0.00005766
4.53133922 -0.01505293 0.02214326 0.00499549 -0.02667064 0.00033430 0.01217605 0.01810872 -0.52586713 -0.23462754 -0.00200456
2.29200497 0.44294171 -0.10246617 0.37662483 -0.17768713 -0.15764062 -0.04951224 -0.04342039 -0.43964029 -0.18993177 -0.01487773
1.05272287 -0.62905513 0.13426181 -0.21423813 0.56622506 0.34103082 0.37967706 0.18334604 -0.23104557 -0.27214396 0.10325214
0.43882774 -0.52946463 -0.35663495 -0.03398534 0.65754319 0.26714779 0.75598486 0.26839231 0.17472694 -0.53588584 0.60539926
0.16435080 0.27287427 0.45732598 -0.74943658 -0.24025570 0.64289013 0.52985986 -0.56331681 0.39326440 -0.62533878 0.60451902
0.04571635 -0.23032299 0.79661098 0.49940722 -0.39615476 0.61169187 -0.03109295 -0.75813810 0.20975963 -0.29444044 0.50711155
Tm TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
7.21251657 -0.00818060 -0.00616556 -0.00287063 -0.00132637 -0.00131229 0.00376093 0.01399786 -0.00085576 -0.00627931 -0.01227559 -0.08961238 0.36689171 -0.42664996 0.00092079
4.53133922 -0.00666402 0.02664731 0.00788389 0.01272924 0.02887537 -0.02345689 0.02049673 0.00352774 0.02978915 0.05607605 -0.03740851 0.43885399 -0.40673649 -0.00421840
2.29200497 0.49165985 -0.16093591 -0.00131896 0.30155654 -0.02446681 -0.17978203 -0.23357346 0.00290254 -0.06753642 -0.16659771 -0.02971370 0.36225328 -0.33867156 -0.01017419
1.05272287 -0.50190173 0.14012459 0.33836023 -0.56023700 -0.30945827 0.70436308 -0.15929667 -0.21849127 -0.49158028 -0.21391422 -0.23796260 -0.11242044 -0.41983350 0.09703731
0.43882774 -0.68651993 -0.03150762 -0.07640125 0.70675158 -0.26020855 0.52207826 0.45228075 -0.51627567 -0.67216849 0.14573078 -0.69240200 -0.38863614 -0.19831215 0.76741780
0.16435080 -0.06419747 0.41847534 -0.86810093 -0.17740613 0.68862429 0.13930593 0.60524082 0.36405850 -0.24229809 0.86770941 -0.64845751 0.20045898 0.33512173 0.51993606
0.04571635 0.17556475 0.88181761 0.35497020 0.25310793 0.60074083 0.42310147 -0.59040462 0.74374781 -0.49228244 -0.38604871 -0.18205341 0.58112822 0.45819467 0.36221266
Tm TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
7.21251657 -0.00825832 0.00027670 0.00191212 -0.00237647 -0.00258605 0.00542165 -0.01564239 -0.00318527 -0.00815090 -0.00793757 0.03981932 -0.10675325 -0.55699847 -0.00222679 0.00850624
4.53133922 -0.00034073 -0.00244504 -0.02683805 0.02111486 0.02094774 -0.02392873 -0.01901398 0.01228849 0.04299046 0.04017582 0.11386814 -0.10134687 -0.57250701 0.00333034 -0.01952053
2.29200497 0.36814832 -0.10940598 0.37646398 0.29036636 -0.03908569 -0.20753303 0.19217723 -0.02239578 -0.11254904 -0.13268606 0.09942950 -0.09266105 -0.47379386 -0.02783966 0.04190494
1.05272287 -0.58772333 0.29237151 -0.11867498 -0.49885185 -0.10798967 0.73827802 0.36065227 -0.18729700 -0.63496534 -0.09666490 -0.27967823 -0.12565509 -0.30073737 0.16135651 -0.19541621
0.43882774 -0.54281323 -0.36728122 -0.35470397 0.65339235 -0.19175051 0.60926206 -0.42652200 -0.42557459 -0.55962495 0.47407528 -0.82432808 0.09961266 -0.09106422 0.83606694 -0.31328781
0.16435080 0.46736913 0.16857571 -0.84103373 -0.01682376 0.61747657 0.08439224 -0.64605791 0.50348822 0.03291502 0.80641691 -0.28871186 0.65832854 -0.11628371 0.48811835 0.25762307
0.04571635 -0.07680939 0.85978480 0.10156052 0.48905841 0.75386967 0.18152499 0.48278339 0.72776575 -0.51766170 -0.31035076 0.36670290 0.71458949 -0.15890323 0.18948753 0.89167493
Yb SZV-MOLOPT-SR-GTH
1
2 0 3 8 2 1 1 1
7.56596430 -0.00564253 0.00809112 0.00077810 -0.00001754 -0.56770844
4.76529268 -0.01005472 -0.04377398 0.00797223 0.00169784 -0.57011122
2.47793881 0.55109415 0.20072450 -0.24422430 -0.05108599 -0.44264020
1.20958510 -0.46510384 -0.23478734 0.55621460 0.24168365 -0.33579694
0.55784333 -0.45337164 -0.45171446 0.74039040 0.59883852 -0.19124298
0.23686757 -0.16369823 0.06363417 0.28761672 0.68568443 -0.08401696
0.08380219 -0.49590405 0.83100687 -0.00377045 0.33180751 -0.01887470
0.03189351 -0.03971066 0.06273181 0.00032579 0.01046027 0.00119129
Yb DZVP-MOLOPT-SR-GTH
1
2 0 4 8 3 2 2 2 1
7.56596430 0.02003616 0.00786478 -0.02438664 0.00173808 -0.00051277 -0.00171945 -0.00044046 -0.45952440 -0.33948333 -0.00063284
4.76529268 -0.08835863 -0.04097316 0.06046301 -0.00091484 0.01199175 0.00722768 0.00137965 -0.46734346 -0.33468144 -0.00052067
2.47793881 0.34325246 0.12718902 0.46954558 -0.15541554 -0.18968915 -0.07277511 -0.00260655 -0.38673951 -0.23378032 -0.01321098
1.20958510 -0.46042620 -0.18461818 -0.24034694 0.41518336 0.36646976 0.30732514 -0.00592797 -0.23296955 -0.24306370 0.05253082
0.55784333 -0.26421705 -0.43054024 -0.41049671 0.59687917 0.44983670 0.75942244 0.07279245 0.04669605 -0.33236936 0.28237069
0.23686757 -0.03610644 0.06331035 -0.17317796 0.03475651 0.38177219 0.49324223 -0.45989023 0.34344324 -0.49062666 0.42594623
0.08380219 -0.24419404 0.86991947 -0.33871845 -0.63502380 0.65890861 -0.10210798 -0.81713902 0.49267643 -0.55101188 0.85540905
0.03189351 -0.72885645 0.04319083 0.63583132 -0.20672919 0.21750922 -0.26412773 -0.33976759 0.06100248 -0.06487068 0.06463178
Yb TZVP-MOLOPT-SR-GTH
1
2 0 4 8 4 3 3 3 1
7.56596430 -0.00177699 0.00470650 -0.01455331 0.00137497 0.00458967 -0.00368897 0.00969138 -0.00440790 -0.01350205 -0.01745701 -0.08474619 0.21652408 -0.52966497 0.00231802
4.76529268 -0.02367355 -0.01340394 0.04763543 -0.01988234 0.01625063 0.00405365 0.01571828 0.01566750 0.05292903 0.07104438 -0.06130062 0.23638987 -0.53439741 -0.01017684
2.47793881 0.41670901 -0.12645164 0.06336328 0.41910276 -0.02962690 -0.17833746 -0.20121565 -0.01388856 -0.04572699 -0.14995199 0.00136754 0.23936668 -0.41425187 0.00083183
1.20958510 -0.39546612 0.09140527 0.01869024 -0.34279289 -0.33488360 0.56955643 0.01277829 -0.13149175 -0.62048590 -0.35691339 -0.16621307 -0.05113073 -0.32897582 0.02709733
0.55784333 -0.61419234 -0.19993459 0.19259275 -0.19669298 -0.28548140 0.57134557 0.39809171 -0.30804712 -0.69617071 0.17359889 -0.59379041 -0.40882441 -0.13238681 0.50351408
0.23686757 -0.27146833 0.47618655 -0.76728072 0.27030323 0.50808526 0.10090866 0.61998617 0.19960466 -0.21237241 0.83578618 -0.69815209 0.01889575 0.15835317 0.51202294
0.08380219 0.32858485 0.72390110 0.23624056 -0.47614591 0.73820907 0.42468819 -0.31044679 0.86560542 -0.24095363 -0.06805182 -0.33634696 0.71767734 0.32130091 0.69239380
0.03189351 -0.33241730 0.42975919 0.55815191 0.60661505 -0.04568575 0.35607978 -0.56548291 0.31343951 -0.14868811 -0.33386977 0.09109888 0.39340970 0.09060053 0.06366329
Yb TZV2P-MOLOPT-SR-GTH
1
2 0 4 8 4 3 3 3 2
7.56596430 0.00562262 0.00137747 -0.01266176 0.01374412 0.00231294 -0.00149941 -0.00835568 -0.00983401 -0.01689369 -0.00351587 0.06069945 -0.05384811 -0.57084882 0.00247887 0.00023538
4.76529268 -0.04306268 -0.00214927 0.02174178 -0.05602853 0.01486744 0.00215471 -0.01553916 0.03933027 0.07237724 0.01790289 0.09545831 -0.06823208 -0.57466212 -0.01199442 -0.00204870
2.47793881 0.34860520 -0.18267425 0.36004420 0.34196911 -0.09104381 -0.20571511 0.14297264 -0.06711884 -0.10635679 -0.07975986 0.10407850 -0.07429128 -0.44711177 -0.00302497 0.00281735
1.20958510 -0.35774195 0.14425655 -0.26345578 -0.34011552 -0.06649697 0.62117934 0.14338162 -0.25889389 -0.72048013 0.07991107 -0.07382149 -0.00466756 -0.33424313 0.06639089 -0.05806869
0.55784333 -0.65802534 -0.15280742 -0.30562077 0.20404829 -0.04246547 0.74389777 -0.13273526 -0.21499577 -0.39845373 0.59597626 -0.62025098 0.30254307 -0.16802268 0.80262078 -0.27466434
0.23686757 0.48290642 0.16756544 -0.81429292 0.25317470 0.49484696 0.04294696 -0.74146162 0.39655944 0.20269994 0.74874332 -0.38864061 0.62907444 -0.05878790 0.54468753 0.12198562
0.08380219 0.01070653 0.90785357 0.18413713 -0.12368949 0.84407021 0.01360770 0.35273877 0.83752706 -0.37007115 -0.14451061 0.60188020 0.69880904 -0.02323317 0.20425909 0.91618525
0.03189351 -0.28687717 0.26492878 0.09971313 0.80188418 0.16712704 0.12805126 0.51660491 0.14795704 -0.35674565 -0.22412525 0.27001623 0.10631441 -0.00634453 -0.11325493 0.25864925
Lu SZV-MOLOPT-SR-GTH
1
2 0 3 7 2 1 1 1
7.81599376 -0.01015329 -0.00544675 0.00624952 0.00202655 -0.58093096
4.87722432 0.02548638 0.00395851 -0.01463103 -0.00527807 -0.58510556
2.42748541 0.48253648 0.21932095 -0.19233280 -0.02868887 -0.43871753
1.10498321 -0.61855411 -0.33559808 0.68902297 0.31532644 -0.31811268
0.45284112 -0.21383486 -0.54192045 0.68982531 0.71935425 -0.15713243
0.15924896 -0.44044107 0.55720899 0.10940466 0.60392481 -0.04255090
0.05080410 -0.37958269 0.48483738 -0.01319011 0.13235752 -0.00087446
Lu DZVP-MOLOPT-SR-GTH
1
2 0 4 7 3 2 2 2 1
7.81599376 0.00135306 -0.00332564 -0.02242764 0.00708017 -0.00093370 0.00142793 -0.00067867 -0.46244997 -0.35634026 0.00464027
4.87722432 -0.02547349 0.00480422 0.08060807 -0.01703511 0.00316444 -0.00337172 0.00218844 -0.46473735 -0.35985175 -0.01301651
2.42748541 0.36571489 -0.01088603 0.39371850 -0.16681840 -0.10179823 -0.03913370 -0.01046268 -0.38401661 -0.23227246 0.02098683
1.10498321 -0.55531693 0.01978161 -0.43583947 0.63425375 0.26371103 0.37893258 0.05744487 -0.20491541 -0.24614218 -0.05305312
0.45284112 -0.52094492 -0.29077764 -0.05618298 0.68388581 0.15016580 0.83239009 0.14309734 0.16339906 -0.40391855 0.46854979
0.15924896 0.43449728 0.32985099 -0.75517254 -0.11291654 0.59789058 0.36582785 -0.70411989 0.50021222 -0.59017458 0.68697818
0.05080410 -0.31153411 0.89783224 0.27310609 -0.29850215 0.73488762 -0.16781527 -0.69305390 0.32216241 -0.34283471 0.55233689
Lu TZVP-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 1
7.81599376 -0.07714778 0.02456345 -0.06739361 0.16992900 -0.00316923 0.00173188 0.00617408 -0.00084549 0.00215860 0.00604219 -0.09263396 0.36147804 -0.45372761 0.00421518
4.87722432 0.01230341 0.00144428 0.04491064 0.06041817 0.00694355 -0.00148694 -0.01784415 0.00265992 -0.00414031 -0.01294677 -0.08964252 0.35618106 -0.46370393 -0.01157647
2.42748541 0.23943045 0.03187322 -0.18184759 0.88444619 0.04523298 -0.14167077 -0.12730662 0.02990879 0.03998944 0.02150072 -0.00416623 0.33605956 -0.32297724 0.01157346
1.10498321 -0.72419140 0.10296028 -0.01223365 -0.06227637 -0.28191612 0.58698854 0.27467902 -0.32459255 -0.38739766 -0.18509602 -0.13744558 0.08534919 -0.29489659 -0.02723064
0.45284112 -0.62674259 -0.16602967 0.15874064 0.41028231 -0.33534895 0.44778582 0.41533925 -0.67627568 -0.54010023 0.07941568 -0.70120251 -0.32992248 -0.17293830 0.53547790
0.15924896 -0.13836081 0.34051514 -0.89367438 -0.08420034 0.64803227 -0.12396556 0.74715994 0.24163243 -0.30827807 0.90739516 -0.68729732 0.20201512 0.34455831 0.76304894
0.05080410 0.01291291 0.91883699 0.36928369 0.07700068 0.62130048 0.64767973 -0.42099081 0.61481893 -0.67938094 -0.36796770 -0.02029663 0.68745125 0.48908439 0.36054473
Lu TZV2P-MOLOPT-SR-GTH
1
2 0 4 7 4 3 3 3 2
7.81599376 -0.00959122 -0.00185714 -0.02476945 0.01924388 -0.00194283 0.00510580 -0.00470119 -0.00044160 0.00617432 0.00788778 -0.04121151 -0.15553903 -0.56495964 -0.00123852 0.01383014
4.87722432 0.00833166 0.00649984 0.08067135 -0.05345775 0.00444751 -0.01113513 0.01541058 0.00186247 -0.01429867 -0.01902368 -0.04416354 -0.16457559 -0.56647386 0.00447928 -0.04273239
2.42748541 0.24255903 -0.16839295 0.25368664 0.46189413 -0.00253750 -0.19003993 0.04527363 0.01232374 0.06714226 0.01617113 0.05777280 -0.12152525 -0.44552824 -0.01133283 0.05440457
1.10498321 -0.37376890 0.23937380 -0.27560454 -0.60374683 -0.08892877 0.70090013 0.04231945 -0.16771765 -0.54950361 -0.02045944 -0.16043719 -0.10261277 -0.27454873 0.02429129 -0.12422224
0.45284112 -0.77810846 -0.12446298 -0.28065623 0.54395445 -0.16857383 0.65906012 -0.15139647 -0.34568651 -0.66492423 0.42065692 -0.77748191 0.15412337 -0.02905348 0.64495604 -0.17189773
0.15924896 0.44235621 0.04769733 -0.87126887 0.18610643 0.61950713 0.04607868 -0.77893292 0.55091644 0.07939086 0.80863371 -0.32387503 0.70184418 -0.13246778 0.76294761 0.19376827
0.05080410 0.01298916 0.94685386 0.12118774 0.29731040 0.76148241 0.18971105 0.60517963 0.74074771 -0.49484137 -0.40994519 0.50783879 0.63803249 -0.26012253 -0.03467788 0.95524692
|