/usr/share/psi/basis/def2-svp-jfit.gbs is in psi4-data 1:0.3-5.
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 | spherical
!
! Basis sets obtained from http://www.cosmologic.de/basis-sets/basissets.php 03/17/14
!
! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006).
!
!
! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr:
! F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple
! zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
! 7, 3297 (2005).
!
! K. Eichkorn, O. Treutler, H. Ohm, M. Haser, R. Ahlrichs; Chem. Phys. Lett. Auxiliary basis sets to
! approximate Coulomb potentials, 240, 283 (1995).
!
!
****
H 0
S 3 1.00
15.6752927 0.0186886
3.6063578 0.0631670
1.2080016 0.1204609
S 1 1.00
0.4726794 0.0592485
S 1 1.00
0.2018100 0.0051272
P 2 1.00
2.0281365 1.0
0.5358730 1.0
D 1 1.00
2.2165124 0.0033116
****
He 0
S 3 1.00
50.6720580 0.0651007
12.6182260 0.2103093
3.8995171 0.3791436
S 1 1.00
1.4088465 0.2938041
S 1 1.00
0.5393970 0.0661606
P 2 1.00
4.0 1.0
1.0 1.0
D 1 1.00
4.0 1.0
****
Li 0
S 7 1.00
498.3689730 0.0207908
162.9342738 0.0542177
57.3246735 0.1776783
21.6427314 0.4181150
8.7345375 0.6535245
3.7491039 0.5492618
1.7006754 0.1701425
S 1 1.00
0.8090859 -0.0097548
S 1 1.00
0.4000933 -0.0050152
S 1 1.00
0.2035793 0.0232200
S 1 1.00
0.1054201 0.0134535
S 1 1.00
0.0549139 0.0006647
P 2 1.00
10.7024696 0.0072923
3.6551543 0.0060940
P 1 1.00
1.2464013 0.0172529
P 1 1.00
0.4246282 -0.0160026
P 1 1.00
0.1446192 -0.0195111
D 2 1.00
1.1510647 -0.0014314
0.6019112 0.0038969
D 1 1.00
0.3109573 0.0024683
D 1 1.00
0.1600032 0.0036451
F 2 1.00
0.5967918 0.0010494
0.1790687 0.0006468
G 1 1.00
1.0460130 -0.0001971
****
Be 0
S 7 1.00
931.3932020 0.0339736
309.1384767 0.0769224
109.7579334 0.2770466
41.5609052 0.6423826
16.7186235 1.0888458
7.1095250 0.9162473
3.1768417 0.2832563
S 1 1.00
1.4810941 -0.0784363
S 1 1.00
0.7146066 0.0169349
S 1 1.00
0.3536015 0.0938089
S 1 1.00
0.1776945 0.0544796
S 1 1.00
0.0897625 0.0056480
P 2 1.00
4.8768490 0.0006466
1.8686000 0.0169061
P 1 1.00
0.7059119 -0.0271994
P 1 1.00
0.2644480 0.0190199
P 1 1.00
0.0987920 0.0054201
D 2 1.00
1.5703852 0.0036075
0.6733684 0.0208788
D 1 1.00
0.3299827 0.0084999
D 1 1.00
0.1697927 0.0039819
F 2 1.00
2.2794515 -0.0005539
0.9215384 0.0035407
G 1 1.00
1.3893341 -0.0006334
****
B 0
S 7 1.00
1322.2016723 0.0542834
458.2370653 0.1167149
168.0023641 0.4020230
64.9577690 0.9377941
26.3871856 1.5869087
11.2108611 1.3566478
4.9554460 0.3199019
S 1 1.00
2.2652825 -0.1340611
S 1 1.00
1.0638086 0.0498171
S 1 1.00
0.5095187 0.2553537
S 1 1.00
0.2469859 0.0800208
S 1 1.00
0.1202089 0.0163658
P 2 1.00
9.3560736 -0.0130117
3.9743131 -0.0114013
P 1 1.00
1.6645147 0.0309850
P 1 1.00
0.6913035 -0.0037719
P 1 1.00
0.2863135 0.0449188
D 2 1.00
2.1120313 0.0228072
0.7780769 0.0405259
D 1 1.00
0.3277101 0.0082013
D 1 1.00
0.1449465 0.0024471
F 2 1.00
1.0582718 0.0087498
0.4010000 0.0036145
G 1 1.00
0.6514300 -0.0012389
****
C 0
S 7 1.00
1861.0916331 0.0744171
642.9939764 0.1653957
235.1105725 0.5576484
90.7028894 1.3108298
36.7794552 2.1694681
15.6046273 1.7668846
6.8907294 0.2930769
S 1 1.00
3.1478850 -0.1708702
S 1 1.00
1.4777287 0.1641553
S 1 1.00
0.7076466 0.4149941
S 1 1.00
0.3430122 0.1624366
S 1 1.00
0.1669453 0.0207675
P 2 1.00
13.5472892 -0.0206477
5.4669419 -0.0115282
P 1 1.00
2.1751721 0.0455914
P 1 1.00
0.8582194 0.0028360
P 1 1.00
0.3376720 0.0181875
D 2 1.00
5.9287253 -0.0225948
1.9809209 -0.0476827
D 1 1.00
0.8055417 -0.0365372
D 1 1.00
0.3531244 -0.0145417
F 2 1.00
1.6755626 0.0088798
0.5997536 0.0069903
G 1 1.00
1.0024600 -0.0022192
****
N 0
S 7 1.00
2542.9401785 0.0904668
1029.5472946 0.1455675
424.9053546 0.4594090
178.4573708 1.1392859
76.1362742 2.1795891
32.9338653 2.7604305
14.4155436 1.2837451
S 1 1.00
6.3718891 -0.1702642
S 1 1.00
2.8381742 0.0504472
S 1 1.00
1.2711793 0.6634588
S 1 1.00
0.5712407 0.4116559
S 1 1.00
0.2569887 0.0489167
P 2 1.00
17.8975990 -0.0330656
6.5346319 0.0041582
P 1 1.00
2.3523645 0.0525824
P 1 1.00
0.8397377 0.0017058
P 1 1.00
0.2989335 0.0122960
D 2 1.00
7.6909870 0.0035820
2.3044972 0.0180403
D 1 1.00
0.8403987 0.0194441
D 1 1.00
0.3303797 0.0002361
F 2 1.00
2.3331076 0.0067248
0.8446137 0.0054427
G 1 1.00
1.4037700 -0.0023051
****
O 0
S 7 1.00
2876.8216605 0.1443558
1004.7443032 0.2920041
369.7579954 1.0258517
142.9442404 2.2875516
57.8366425 3.6080237
24.3864983 2.3737865
10.6622662 0.0489414
S 1 1.00
4.8070437 -0.1295186
S 1 1.00
2.2210770 0.7747158
S 1 1.00
1.0447795 0.7647816
S 1 1.00
0.4968425 0.2369803
S 1 1.00
0.2371384 0.0208099
P 2 1.00
64.2613382 -0.0126659
16.3006076 -0.0378744
P 1 1.00
4.3550542 0.0638078
P 1 1.00
1.2019554 0.0169516
P 1 1.00
0.3354196 0.0065743
D 2 1.00
9.2146611 -0.0597914
2.8435251 -0.0846724
D 1 1.00
0.9955759 -0.0466066
D 1 1.00
0.3649441 -0.0096978
F 2 1.00
2.6420115 1.0
0.7345613 1.0
G 1 1.00
1.3931000 -0.0016533
****
F 0
S 7 1.00
3514.9201549 0.1805835
1231.2458815 0.3676084
454.1367336 1.2707881
175.8376258 2.8274164
71.2081775 4.3588226
30.0316883 2.7180994
13.1259023 -0.0804726
S 1 1.00
5.9126861 -0.0023370
S 1 1.00
2.7284431 1.1236274
S 1 1.00
1.2813993 0.9999042
S 1 1.00
0.6082793 0.3119579
S 1 1.00
0.2897894 0.0312295
P 2 1.00
49.3740409 -0.0346332
13.4874956 -0.0096069
P 1 1.00
3.9664900 0.0762067
P 1 1.00
1.2226629 -0.0103329
P 1 1.00
0.3830317 0.0018853
D 2 1.00
29.9719140 -0.0113316
6.7860915 -0.0467639
D 1 1.00
1.8137313 -0.0167604
D 1 1.00
0.5157840 -0.0050777
F 2 1.00
2.8301877 1.0
0.9155962 1.0
G 1 1.00
1.6097500 -0.0005411
****
Ne 0
S 7 1.00
4165.3443917 0.2215380
1475.2326437 0.4503030
549.2884359 1.5166656
214.3631494 3.3680211
87.3657300 5.1165136
37.0296590 3.1485977
16.2441770 -0.1945455
S 1 1.00
7.3360628 0.1247267
S 1 1.00
3.3907965 1.5785951
S 1 1.00
1.5939747 1.2555710
S 1 1.00
0.7570527 0.3695086
S 1 1.00
0.3608023 0.0368256
P 2 1.00
61.2 -0.0346332
16.7 -0.0096069
P 1 1.00
4.92 0.0762067
P 1 1.00
1.52 1.0
P 1 1.00
0.48 1.0
D 2 1.00
37.17 -0.0113316
8.41 -0.0467639
D 1 1.00
2.25 1.0
D 1 1.00
0.64 1.0
F 2 1.00
3.51 1.0
1.14 1.0
G 1 1.00
2.00 1.0
****
Na 0
S 7 1.00
3754.9468758 0.3681280
1406.4560878 0.6386505
543.4611528 2.1314027
216.2389118 4.4341952
88.4180110 6.0193186
37.0700801 2.6066659
15.8976971 -0.6617046
S 1 1.00
6.9557845 1.0910786
S 1 1.00
3.0964156 2.3362969
S 1 1.00
1.3983233 0.9741825
S 1 1.00
0.6386578 0.0619929
S 1 1.00
0.2940844 -0.0076913
S 1 1.00
0.1360866 0.0263452
S 1 1.00
0.0630775 0.0027263
P 2 1.00
19.2914768 0.0091163
5.8156595 -0.0286151
P 1 1.00
1.7285804 0.0155463
P 1 1.00
0.5094901 0.0133567
P 1 1.00
0.1497524 -0.0194810
D 2 1.00
14.0911593 0.0025046
3.9826616 0.0012793
D 1 1.00
1.3285602 -0.0023986
D 1 1.00
0.4969388 -0.0006677
D 1 1.00
0.1937075 0.0049815
F 2 1.00
0.1873532 0.0012141
0.0980271 -0.0004706
G 1 1.00
0.0701600 0.0001161
****
Mg 0
S 7 1.00
4618.7144348 0.4062037
1715.8572368 0.7248204
660.3662172 2.4015050
262.7772421 5.0268089
107.8796646 6.8807535
45.5809298 3.0930185
19.7676678 -0.8061330
S 1 1.00
8.7738606 1.2834607
S 1 1.00
3.9730763 2.9682392
S 1 1.00
1.8294222 1.2081584
S 1 1.00
0.8535432 -0.0228789
S 1 1.00
0.4020431 0.0060268
S 1 1.00
0.1904672 0.0852479
S 1 1.00
0.0904075 0.0238626
P 2 1.00
4.2335270 -0.0089796
1.3598327 0.0169486
P 1 1.00
0.5026752 -0.0127300
P 1 1.00
0.2043109 0.0127291
P 1 1.00
0.0858908 0.0069646
D 2 1.00
15.3639340 0.0072298
3.9275269 0.0022521
D 1 1.00
1.1824901 -0.0081411
D 1 1.00
0.3985299 0.0134364
D 1 1.00
0.1398822 0.0062003
F 2 1.00
2.2586461 -0.0009518
0.4740262 0.0022316
G 1 1.00
0.8087604 -0.0004005
****
Al 0
S 7 1.00
4875.9816108 0.5248525
1839.4838989 0.8958282
715.5582316 2.9427043
286.4958622 5.9976464
117.8265577 7.7609764
49.6666399 2.8641690
21.4066429 -1.0464290
S 1 1.00
9.4098725 2.2627888
S 1 1.00
4.2071557 3.6026980
S 1 1.00
1.9077330 0.8061044
S 1 1.00
0.8747225 -0.1790388
S 1 1.00
0.4042979 0.1555884
S 1 1.00
0.1877731 0.1366505
S 1 1.00
0.0873510 0.0104116
P 2 1.00
10.9820947 0.0163880
3.3106913 -0.0029350
P 1 1.00
0.9840322 -0.0059291
P 1 1.00
0.2900384 0.0303071
P 1 1.00
0.0852498 0.0068614
D 3 1.00
21.5501974 0.0114463
5.9277503 0.0082803
1.8822054 -0.0133523
D 1 1.00
0.6586442 0.0135944
D 1 1.00
0.2385982 0.0185676
F 2 1.00
0.5382976 0.0072119
0.1976728 0.0039371
G 1 1.00
0.3262000 -0.0020989
****
Si 0
S 7 1.00
5826.7657660 0.5677983
2173.1214409 1.0118069
839.4966509 3.2799844
335.2659622 6.7361713
138.1170978 8.6949143
58.5516054 3.2431556
25.4744274 -1.2520738
S 1 1.00
11.3418415 2.6706099
S 1 1.00
5.1513356 4.3474757
S 1 1.00
2.3788654 0.8729007
S 1 1.00
1.1130498 -0.3244603
S 1 1.00
0.5257427 0.2956979
S 1 1.00
0.2497578 0.1946885
S 1 1.00
0.1188768 0.0318632
P 2 1.00
8.7836931 0.0242245
2.6158248 -0.0153268
P 1 1.00
0.8266040 0.0061588
P 1 1.00
0.2711487 0.0428066
P 1 1.00
0.0900870 0.0015544
D 3 1.00
10.8892767 0.0240593
2.6605925 -0.0189904
0.8067528 0.0242108
D 1 1.00
0.2859848 0.0317147
D 1 1.00
0.1074329 0.0020599
F 2 1.00
0.8103816 0.0088216
0.1988529 0.0020248
G 1 1.00
0.4014900 -0.0016684
****
P 0
S 7 1.00
7402.6405628 0.6312551
2444.3806296 1.0410015
1031.0485275 3.5177235
387.5215861 7.8577024
159.3342518 9.3323916
72.5438912 3.5808385
29.2976155 -1.1039880
S 1 1.00
13.1685047 2.8706692
S 1 1.00
6.4235268 4.9937953
S 1 1.00
3.1479365 1.2003750
S 1 1.00
1.4941282 -0.4895877
S 1 1.00
0.6745215 0.3794973
S 1 1.00
0.3252877 0.3625040
S 1 1.00
0.1527285 0.0512179
P 2 1.00
10.6100703 0.0333958
3.3972489 -0.0239301
P 1 1.00
1.0821336 0.0194214
P 1 1.00
0.3436265 0.0184052
P 1 1.00
0.1090044 0.0008768
D 3 1.00
5.5575593 0.0066400
2.6033240 -0.0123559
1.2378589 0.0087029
D 1 1.00
0.5939646 0.0072180
D 1 1.00
0.2858732 -0.0025575
F 2 1.00
1.0262041 0.0104661
0.2959414 0.0038742
G 1 1.00
0.5510844 -0.0032181
****
S 0
S 7 1.00
7399.0303145 0.7227933
2710.1675859 1.3706745
1034.3279062 4.3217500
410.4645411 8.7624644
168.9762502 10.5289909
71.9687889 3.0836598
31.6172683 -1.5821203
S 1 1.00
14.2796836 4.4920092
S 1 1.00
6.6060948 5.6247567
S 1 1.00
3.1181477 0.2331133
S 1 1.00
1.4954039 -0.4527401
S 1 1.00
0.7254779 0.6731617
S 1 1.00
0.3544216 0.4015653
S 1 1.00
0.1735525 0.0610369
P 2 1.00
12.6998799 0.0457971
4.4295784 -0.0394968
P 1 1.00
1.5232889 0.0357338
P 1 1.00
0.5194667 -0.0040859
P 1 1.00
0.1766547 -0.0036880
D 3 1.00
16.8546461 0.0263236
5.0810461 -0.0190773
1.5102323 0.0213668
D 1 1.00
0.4451331 0.0219369
D 1 1.00
0.1308362 0.0016925
F 2 1.00
1.0809860 1.0
0.4161474 1.0
G 1 1.00
0.6707100 -0.0044361
****
Cl 0
S 7 1.00
8044.2766240 0.8306605
2924.5123954 1.6146203
1110.8168739 5.0051398
439.9050761 9.9863273
181.1987287 11.3443970
77.4148302 2.6726629
34.1977273 -1.6043227
S 1 1.00
15.5648397 5.7539291
S 1 1.00
7.2707873 6.0638907
S 1 1.00
3.4711900 -0.3199326
S 1 1.00
1.6860808 -0.3947320
S 1 1.00
0.8293125 0.9334036
S 1 1.00
0.4110124 0.4864175
S 1 1.00
0.2042190 0.0781778
P 2 1.00
12.2564993 0.0563086
4.8922575 -0.0563007
P 1 1.00
1.9265460 0.0469222
P 1 1.00
0.7525989 -0.0071758
P 1 1.00
0.2932189 -0.0162325
D 3 1.00
28.4370504 -0.0265404
7.2772298 0.0134848
2.3111621 -0.0136452
D 1 1.00
0.8580943 -0.0131608
D 1 1.00
0.3376227 -0.0045372
F 2 1.00
1.2035685 1.0
0.4700000 1.0
G 1 1.00
0.7521100 -0.0026699
****
Ar 0
S 7 1.00
9188.5309157 0.8877141
3279.0428273 1.8231585
1227.6297914 5.6127323
481.1823792 11.2156190
196.9697695 12.2962961
83.9606192 2.3552090
37.1435409 -1.5769042
S 1 1.00
16.9892190 7.1038677
S 1 1.00
8.0003093 6.4548370
S 1 1.00
3.8606959 -0.9952810
S 1 1.00
1.8996439 -0.1889378
S 1 1.00
0.9480149 1.2108212
S 1 1.00
0.4771798 0.5527940
S 1 1.00
0.2408781 0.0788216
P 2 1.00
14.10 0.0563086
5.63 -0.0563007
P 1 1.00
2.22 1.0
P 1 1.00
0.87 1.0
P 1 1.00
0.34 1.0
D 3 1.00
32.70 -0.0265404
8.37 0.0134848
2.66 -0.0136452
D 1 1.00
0.99 1.0
D 1 1.00
0.39 1.0
F 2 1.00
1.38 1.0
0.54 1.0
G 1 1.00
0.87 1.0
****
K 0
S 12 1.00
15600.4998000 0.6051572
6840.8316412 0.5813049
3055.5125810 2.2844173
1389.0430931 4.7624289
642.1465666 9.1248263
301.6119674 12.2016392
143.7961476 7.5846370
69.5181492 -0.9813327
34.0447209 0.1827059
16.8706410 8.6437278
8.4499772 5.8265076
4.2728448 -1.6665361
S 1 1.00
2.1786969 0.0049863
S 1 1.00
1.1188238 1.5636047
S 1 1.00
0.5779194 0.6232905
S 1 1.00
0.2998881 0.0075801
S 1 1.00
0.1561261 0.0132062
S 1 1.00
0.0814421 0.0115103
S 1 1.00
0.0425117 0.0015798
P 2 1.00
35.0867756 -0.0129960
8.2256301 0.0042675
P 1 1.00
1.9013059 -0.0148988
P 1 1.00
0.4358032 0.0356020
P 1 1.00
0.0996141 -0.0146255
D 2 1.00
4.3574288 0.0014449
1.4555147 -0.0021214
D 1 1.00
0.4793580 -0.0045251
D 1 1.00
0.1565521 0.0065329
D 1 1.00
0.0509859 0.0004860
F 3 1.00
2.2961175 -0.0019497
0.6766476 -0.0019950
0.1981564 0.0021994
G 1 1.00
0.2814606 -0.0007654
****
Ca 0
S 12 1.00
17917.6370280 0.6831653
8061.4596925 0.3918308
3601.3424667 2.6391299
1620.0122645 4.3734240
778.4284854 9.5722795
357.7554238 13.1715185
172.7026048 8.9978572
84.9193850 -0.4545484
41.0281476 -0.4987409
20.1494249 9.2079374
10.2489427 7.2301219
5.0555149 -1.9039492
S 1 1.00
2.6223894 -0.1384725
S 1 1.00
1.3458864 2.1173709
S 1 1.00
0.6963381 0.6153236
S 1 1.00
0.3565069 -0.0138892
S 1 1.00
0.1853829 0.0025927
S 1 1.00
0.0975465 0.0548225
S 1 1.00
0.0508517 0.0078906
P 2 1.00
12.5452782 -0.0060069
3.5025409 -0.0066064
P 1 1.00
1.0011018 0.0257326
P 1 1.00
0.2902721 -0.0017144
P 1 1.00
0.0845726 0.0173409
D 2 1.00
9.5006987 0.0012657
3.0210015 0.0029405
D 1 1.00
0.9763668 -0.0070814
D 1 1.00
0.3186918 0.0032026
D 1 1.00
0.1043687 0.0052962
F 3 1.00
2.4531931 -0.0083306
0.7229365 -0.0006437
0.2117121 0.0021253
G 1 1.00
0.9854875 -0.0019534
****
Sc 0
S 12 1.00
98612.7465040 0.2881537
7210.3125501 3.0971477
4075.8639445 -3.0468547
2501.5115273 7.8667177
846.2830005 10.7908312
497.8135157 6.5247306
298.0167777 11.8190682
162.6523616 5.8011585
59.6033884 -1.9154412
35.0608157 2.5873650
20.6240087 8.5944447
12.1317695 6.9837735
S 1 1.00
4.4902120 -2.2231724
S 1 1.00
2.4506794 1.0865928
S 1 1.00
1.4817371 1.7596148
S 1 1.00
0.8376001 0.8693169
S 1 1.00
0.1765263 0.0611055
S 1 1.00
0.0997872 0.0229913
S 1 1.00
0.0606353 0.0108648
P 1 1.00
10.8099871 -0.0162612
P 1 1.00
3.2058514 0.0095104
P 1 1.00
0.9739254 0.0216819
P 1 1.00
0.3002684 0.0008927
P 1 1.00
0.0930355 0.0237489
D 1 1.00
15.0102726 0.0001270
D 1 1.00
4.2489449 0.0007224
D 1 1.00
1.2496854 0.0012863
D 1 1.00
0.3763665 0.0004464
D 1 1.00
0.1142632 -0.0000425
F 2 1.00
3.3095160 -0.0030594
1.7054297 -0.0127954
F 1 1.00
0.8769316 0.0067473
G 1 1.00
5.4407205 0.0317423
G 1 1.00
1.7246112 0.0352184
G 1 1.00
0.5581653 0.0120819
****
Ti 0
S 12 1.00
19204.6235570 0.9150506
8781.0703955 0.4699773
4148.7833952 3.0298523
1906.8876382 5.4371020
908.9650422 11.0298634
431.5745483 14.8132612
211.1642070 10.3626783
102.2548133 -0.5837071
50.7017530 -0.6326340
25.0892871 11.5043968
12.7562921 8.4908452
6.3986226 -3.0065313
S 1 1.00
3.2036391 0.4229386
S 1 1.00
1.6645345 2.7911389
S 1 1.00
0.8426907 0.7010768
S 1 1.00
0.4321995 0.0393570
S 1 1.00
0.2216023 0.0613957
S 1 1.00
0.1143336 0.0464437
S 1 1.00
0.0588697 0.0053964
P 1 1.00
16.7078840 -0.0072975
P 1 1.00
4.4154511 -0.0061159
P 1 1.00
1.2395226 0.0288908
P 1 1.00
0.3614638 -0.0035596
P 1 1.00
0.1067894 0.0242905
D 1 1.00
10.7607651 0.0008272
D 1 1.00
3.6392680 -0.0053072
D 1 1.00
1.3695124 -0.0115937
D 1 1.00
0.5931772 -0.0046652
D 1 1.00
0.2569230 0.0075375
F 2 1.00
3.1724794 -0.0155587
1.1137039 -0.0010250
F 1 1.00
0.3885240 0.0064951
G 1 1.00
6.9650158 -0.0719791
G 1 1.00
2.1773896 -0.0829719
G 1 1.00
0.6876369 -0.0250650
****
V 0
S 12 1.00
11942.0842430 2.3430425
2430.7110193 8.8888994
841.0764301 14.7776882
494.7508273 7.1901959
291.0298903 13.5563769
171.1940483 2.2742542
59.2366916 -2.0798226
34.8451117 7.1058855
20.4971240 11.0294860
12.0571314 4.4034789
7.0924300 -2.8965426
4.1720176 -0.6430604
S 1 1.00
2.4541279 2.6822253
S 1 1.00
1.4436046 1.6657641
S 1 1.00
0.8491792 0.5747589
S 1 1.00
0.2938336 0.0898967
S 1 1.00
0.1728433 0.0335229
S 1 1.00
0.1016725 0.0338678
S 1 1.00
0.0598074 0.0024470
P 1 1.00
16.7130979 -0.0067910
P 1 1.00
4.7454037 -0.0065330
P 1 1.00
1.3889998 0.0295173
P 1 1.00
0.4142440 -0.0035054
P 1 1.00
0.1243234 0.0236494
D 1 1.00
7.7143225 0.0046868
D 1 1.00
3.1170731 0.0011054
D 1 1.00
1.2767950 -0.0036313
D 1 1.00
0.5273386 0.0020859
D 1 1.00
0.2184050 0.0056681
F 2 1.00
3.1309344 -0.0188627
1.0419780 0.0031524
F 1 1.00
0.3559044 0.0055024
G 1 1.00
8.7130110 0.0338121
G 1 1.00
2.7493872 0.0411332
G 1 1.00
0.8775089 0.0133622
****
Cr 0
S 12 1.00
22068.3284240 1.2311186
10310.8895880 -0.1803545
5874.1996884 3.0996748
3056.7316460 3.3857089
1578.4919380 8.9414617
809.3861699 12.2195628
438.3568734 15.0612186
220.5886040 9.9023470
115.7826755 -2.5664082
50.5886272 2.0386762
26.0501639 15.6667257
13.2120964 5.6715887
S 1 1.00
7.0565191 -4.1324257
S 1 1.00
3.2438287 2.5134865
S 1 1.00
1.6625711 2.9303082
S 1 1.00
0.7341156 0.4812524
S 1 1.00
0.3736963 0.0398902
S 1 1.00
0.1924875 0.0948590
S 1 1.00
0.0837506 0.0209393
P 1 1.00
19.1759031 -0.0162825
P 1 1.00
4.7052443 0.0058134
P 1 1.00
1.2925721 0.0328032
P 1 1.00
0.3825208 -0.0085505
P 1 1.00
0.1161954 0.0104898
D 1 1.00
31.2759498 -0.0008406
D 1 1.00
7.1528914 -0.0242658
D 1 1.00
1.8136115 -0.0434567
D 1 1.00
0.4919052 -0.0034061
D 1 1.00
0.1365942 0.0036109
F 2 1.00
2.8679160 -0.0195047
0.5851052 0.0115724
F 1 1.00
0.1339202 0.0014336
G 1 1.00
12.4142739 0.0193619
G 1 1.00
4.4448953 0.0312836
G 1 1.00
1.6427198 0.0145788
****
Mn 0
S 12 1.00
17733.2246460 2.0292530
3609.4490442 7.9031521
1299.6563311 12.7657954
749.4399737 10.3339893
440.8470310 14.0664479
254.2121170 8.7966524
89.7307132 -2.0086132
52.7827710 2.3261543
31.6727660 13.1659295
17.9040623 10.1098077
10.7434900 -2.4278177
6.3196998 -2.1609521
S 1 1.00
3.7921915 2.0643421
S 1 1.00
2.2307008 3.3646654
S 1 1.00
1.2609763 1.1171104
S 1 1.00
0.7417507 0.2966517
S 1 1.00
0.2670826 0.0932427
S 1 1.00
0.1540118 0.0256140
S 1 1.00
0.0905952 0.0345786
P 1 1.00
2.7199275 -0.0169210
P 1 1.00
1.1743733 0.0478257
P 1 1.00
0.5068762 -0.0275246
P 1 1.00
0.2187287 0.0104273
P 1 1.00
0.0943798 0.0149334
D 1 1.00
11.5225001 -0.0037389
D 1 1.00
3.7793049 0.0204126
D 1 1.00
1.2528632 -0.0153393
D 1 1.00
0.4180182 0.0027280
D 1 1.00
0.1397732 0.0059124
F 2 1.00
6.9646522 -0.0024120
2.4170922 -0.0049219
F 1 1.00
0.8415789 0.0029075
G 1 1.00
5.9366152 0.0015904
G 1 1.00
1.4312160 -0.0012821
G 1 1.00
0.3465192 0.0000505
****
Fe 0
S 12 1.00
22231.1675350 1.5463792
10088.6252560 0.5616730
4961.4420234 4.8306560
2333.9778892 7.2162778
1195.0581566 13.7667481
605.7548994 17.3953035
312.9849847 13.5974545
146.2270422 -0.1052884
73.1574429 -1.5186939
37.1905224 16.4954218
18.7270618 11.2685887
9.8648356 -5.1127291
S 1 1.00
4.9921254 1.3183030
S 1 1.00
2.5312760 4.6550254
S 1 1.00
1.2321766 1.3101855
S 1 1.00
0.6265715 0.1513152
S 1 1.00
0.3212932 0.0845107
S 1 1.00
0.1627967 0.0694777
S 1 1.00
0.0808724 0.0157801
P 1 1.00
19.0489263 -0.0062879
P 1 1.00
5.1364325 -0.0049488
P 1 1.00
1.3971534 0.0270354
P 1 1.00
0.3820476 -0.0123603
P 1 1.00
0.1046543 0.0199595
D 1 1.00
13.4494385 -0.0256685
D 1 1.00
4.6650265 -0.0262829
D 1 1.00
1.5953692 -0.0486537
D 1 1.00
0.5410331 -0.0025964
D 1 1.00
0.1829694 0.0085806
F 2 1.00
4.4300720 -0.0066965
0.6208564 0.0038112
F 1 1.00
0.0884909 -0.0000953
G 1 1.00
11.9744409 -0.0555001
G 1 1.00
3.6312678 -0.0560530
G 1 1.00
1.0943052 -0.0150572
****
Co 0
S 12 1.00
22984.7412470 1.8791745
11624.1099270 -0.1009719
5640.3127898 5.4867635
2645.0376429 6.3829372
1371.0418944 15.3176605
651.5910470 19.3841517
339.5908122 13.7760601
160.5957974 0.4301535
80.4014754 -2.4807282
42.1316835 17.1669735
21.1733240 12.7549558
10.6983797 -5.3364495
S 1 1.00
5.3718887 1.8124877
S 1 1.00
2.7108298 4.9363750
S 1 1.00
1.3406445 1.4812423
S 1 1.00
0.6844781 0.3053361
S 1 1.00
0.3500673 0.1431234
S 1 1.00
0.1771067 0.0358756
S 1 1.00
0.0899548 0.0006055
P 1 1.00
2.4895098 -0.0477884
P 1 1.00
1.1178371 0.0779946
P 1 1.00
0.5057605 -0.0161107
P 1 1.00
0.2298817 -0.0180766
P 1 1.00
0.1046479 0.0010136
D 1 1.00
39.1009947 0.0120719
D 1 1.00
13.4136581 -0.0618794
D 1 1.00
4.5931057 -0.1016032
D 1 1.00
1.5710363 -0.0720917
D 1 1.00
0.5371633 0.0069216
F 2 1.00
6.3589028 -0.0139407
1.8418252 -0.0015213
F 1 1.00
0.5359683 0.0085099
G 1 1.00
18.1954609 0.0650677
G 1 1.00
6.0833764 0.0994221
G 1 1.00
2.0211729 0.0493786
****
Ni 0
S 12 1.00
22563.9787840 2.3471633
4592.7085051 9.4929055
1589.1724040 16.2456582
934.8072702 11.2020312
549.8866141 16.9261542
323.4627051 10.1481287
111.9248052 -2.8026798
65.8381188 4.5460584
38.7283041 16.3485067
22.7813547 10.6984945
13.4007965 -3.9670080
7.8828213 -1.7808478
S 1 1.00
4.6369536 3.6269036
S 1 1.00
2.7276197 4.3527387
S 1 1.00
1.6044821 1.1235414
S 1 1.00
0.9438130 0.6940712
S 1 1.00
0.5551841 -0.1256659
S 1 1.00
0.3265789 0.2262361
S 1 1.00
0.1130031 0.0396414
P 1 1.00
3.1875428 -0.0135476
P 1 1.00
1.2896458 0.0487879
P 1 1.00
0.5289442 -0.0368103
P 1 1.00
0.2187477 0.0141467
P 1 1.00
0.0907155 0.0114606
D 1 1.00
9.7032658 0.0023627
D 1 1.00
3.9764688 0.0179281
D 1 1.00
1.6295856 -0.0173793
D 1 1.00
0.6723272 0.0048241
D 1 1.00
0.2785147 0.0118576
F 2 1.00
2.2394071 -0.0066692
0.6523378 0.0083570
F 1 1.00
0.1910373 0.0000690
G 1 1.00
15.9627506 0.0567298
G 1 1.00
5.1321451 0.0600436
G 1 1.00
1.6619205 0.0201898
****
Cu 0
S 12 1.00
22760.1575320 2.0757355
7272.8802874 5.0748858
2725.0817134 12.1893535
1480.3337422 10.7340332
870.7845298 16.9779033
533.0245964 14.5404854
313.5438715 8.6537292
112.8979167 -4.1810761
66.4105374 8.1507841
39.0650209 16.8724469
22.9794234 9.7250596
13.5173075 -5.7359384
S 1 1.00
4.3193796 4.8879037
S 1 1.00
2.5408114 3.6509306
S 1 1.00
1.5552814 0.9780872
S 1 1.00
0.9148714 0.6622433
S 1 1.00
0.3294183 0.1696094
S 1 1.00
0.1139855 0.0204929
S 1 1.00
0.0670503 -0.0018056
P 1 1.00
10.4327236 0.0125183
P 1 1.00
4.0251086 -0.0626251
P 1 1.00
1.5534382 0.0553108
P 1 1.00
0.5996423 0.0049618
P 1 1.00
0.2314823 -0.0265968
D 2 1.00
19.6140080 -0.0211366
7.2975860 0.0263009
D 1 1.00
2.7500946 -0.0031456
D 1 1.00
1.0444408 -0.0146906
D 1 1.00
0.3976934 0.0008400
F 1 1.00
5.8169042 -0.0043051
F 1 1.00
0.7156542 0.0031524
F 1 1.00
0.0892019 -0.0001229
G 1 1.00
15.3794722 0.0065104
G 1 1.00
4.2631148 0.0047914
G 1 1.00
1.1926492 -0.0006660
****
Zn 0
S 12 1.00
30551.9544690 2.1427401
6218.5939138 8.8047088
2151.7624792 16.0008682
1265.7425993 11.2584053
744.5544493 19.5302706
437.9731932 13.5622422
257.6312829 3.0481957
151.5478092 -2.5872090
52.4386854 17.8287839
30.8462846 14.3096651
10.6734543 -5.5459298
6.2785024 4.7543194
S 1 1.00
3.6932366 4.7018703
S 1 1.00
2.1724920 3.0337446
S 1 1.00
1.2779365 0.4322469
S 1 1.00
0.7517273 0.3677663
S 1 1.00
0.2601132 0.1189962
S 1 1.00
0.1530078 0.0319696
S 1 1.00
0.0900046 0.0110124
P 1 1.00
3.2312922 -0.0273613
P 1 1.00
1.3537231 0.0327360
P 1 1.00
0.5635201 -0.0173812
P 1 1.00
0.2336862 0.0156617
P 1 1.00
0.0967846 0.0066581
D 1 1.00
15.2191565 -0.0039712
D 1 1.00
5.1494048 0.0267318
D 1 1.00
1.7418300 -0.0226252
D 1 1.00
0.5890930 0.0091283
D 1 1.00
0.1992225 0.0094735
F 2 1.00
6.3320732 0.0043183
2.2893036 -0.0028012
F 1 1.00
0.8347658 0.0013646
G 1 1.00
13.7400089 0.0011933
G 1 1.00
3.3877103 0.0005860
G 1 1.00
0.8352674 -0.0004519
****
Ga 0
S 12 1.00
22118.8686370 3.6312148
11563.1894470 -1.1372003
6066.9073717 8.7100393
3064.1629886 7.9912451
1582.3294729 20.7576561
785.5319670 22.0229881
420.5746558 15.8971216
218.3678189 -1.8721945
107.8151898 -0.1109626
51.4202463 24.3297099
27.1061684 10.8281431
13.4767963 -7.2300603
S 1 1.00
6.6121251 5.6014149
S 1 1.00
3.3168950 6.9420357
S 1 1.00
1.5368355 1.3608401
S 1 1.00
0.8029702 0.1002162
S 1 1.00
0.3746460 0.2175493
S 1 1.00
0.1924527 0.0867454
S 1 1.00
0.0894794 0.0132891
P 2 1.00
6.4816513 1.0
1.9990599 1.0
P 1 1.00
0.6508461 0.0110696
P 1 1.00
0.2192172 0.0461054
P 1 1.00
0.0746963 0.0015543
D 3 1.00
23.3115125 -0.0026250
6.5778878 0.0200621
1.8734606 -0.0169174
D 1 1.00
0.5365944 0.0187423
D 1 1.00
0.1539803 0.0052865
F 2 1.00
2.0365377 -0.0012599
0.5063106 0.0032855
F 1 1.00
0.1257500 0.0008062
G 1 1.00
0.9825567 -0.0007256
****
Ge 0
S 12 1.00
28796.4428680 2.8646544
14646.9616880 -0.4061824
7471.7899835 7.2992336
3895.3057027 7.0744512
2011.5304056 18.8178893
1021.2184280 22.5492061
530.7010175 21.3994917
255.3655914 1.6377927
131.8672763 -3.2635898
62.5282421 21.6195717
33.3202533 17.5304788
16.2383651 -7.4182512
S 1 1.00
7.8587116 3.4606933
S 1 1.00
4.2116039 8.7192549
S 1 1.00
2.0601257 2.3311726
S 1 1.00
1.0018843 -0.0201682
S 1 1.00
0.4972238 0.3303515
S 1 1.00
0.2356806 0.1861312
S 1 1.00
0.1116319 0.0254341
P 2 1.00
7.6822072 1.0
2.4152641 1.0
P 1 1.00
0.7834626 0.0166683
P 1 1.00
0.2590749 0.0404441
P 1 1.00
0.0862290 0.0021630
D 3 1.00
6.0738920 -0.0201057
1.9956548 0.0227678
0.7038653 -0.0238263
D 1 1.00
0.2596990 -0.0153831
D 1 1.00
0.0973145 -0.0006119
F 2 1.00
2.4274828 -0.0023660
0.7006729 0.0061731
F 1 1.00
0.2019000 0.0012003
G 1 1.00
0.8994605 -0.0024009
****
As 0
S 12 1.00
26349.9022630 3.0537145
9117.6127284 5.5690714
3154.8831200 22.1466660
1091.6549976 35.2107294
642.1499806 6.7189378
377.7352721 16.8044997
222.1972126 -7.5350959
76.8848444 13.2913279
45.2263778 23.1205976
26.6037509 3.5902044
15.6492648 -7.8992726
9.2054496 3.3276883
S 1 1.00
5.4149702 8.1289430
S 1 1.00
3.1852765 4.6135976
S 1 1.00
1.8736920 0.5288351
S 1 1.00
0.6483363 0.1749183
S 1 1.00
0.3813743 0.3997195
S 1 1.00
0.2243378 0.1053646
S 1 1.00
0.1319634 0.0371426
P 2 1.00
7.2637315 0.0100015
2.4151705 -0.0279590
P 1 1.00
0.8192826 0.0291851
P 1 1.00
0.2813347 0.0246331
P 1 1.00
0.0970052 0.0001270
D 3 1.00
22.8613405 -0.0028615
7.4219103 0.0114491
2.4809102 -0.0120303
D 1 1.00
0.8443001 0.0114339
D 1 1.00
0.2890752 -0.0069375
F 2 1.00
2.8008427 -0.0029300
0.9558538 0.0064388
F 1 1.00
0.3262074 0.0025260
G 1 1.00
0.8920726 -0.0029234
****
Se 0
S 12 1.00
182587.1093200 0.7871683
20799.6860920 2.8434576
10963.6341210 4.8057763
3793.6448116 18.7809406
1539.6773146 26.6954015
836.2676977 20.3863962
491.9221613 15.1527499
176.2716372 -3.8835832
100.1266273 5.9543421
58.8980144 26.3213790
33.4555214 11.6714825
19.0063819 -8.6271219
S 1 1.00
7.0518801 8.2612206
S 1 1.00
4.1481646 7.5205447
S 1 1.00
2.3920173 0.9466243
S 1 1.00
0.8443241 0.0226109
S 1 1.00
0.4966612 0.6347290
S 1 1.00
0.2821158 0.2060473
S 1 1.00
0.1602725 0.0603877
P 2 1.00
8.7516826 0.0107828
2.8944407 -0.0295335
P 1 1.00
0.9766426 0.0340864
P 1 1.00
0.3335879 0.0121968
P 1 1.00
0.1144109 0.0021419
D 3 1.00
7.8807486 -0.0168739
2.6611416 0.0192822
0.9250344 -0.0220267
D 1 1.00
0.3273259 -0.0087679
D 1 1.00
0.1165229 -0.0001791
F 2 1.00
3.0536409 -0.0031967
0.8481417 0.0110377
F 1 1.00
0.2355400 0.0016419
G 1 1.00
0.9616190 -0.0038648
****
Br 0
S 12 1.00
181929.6907400 0.9703820
21782.5062350 3.1341819
7843.2391724 11.0443801
2608.0271777 24.6916778
1564.9696465 12.3123948
920.5703545 24.6284398
552.3963380 16.2668646
191.1405907 -3.1865943
108.0484426 5.1797612
64.8354183 25.8419691
38.1384803 15.5771030
22.4343995 -9.1953776
S 1 1.00
13.1967052 -1.3048405
S 1 1.00
7.9187991 8.5738870
S 1 1.00
4.6581170 9.2928352
S 1 1.00
2.6331523 0.5617368
S 1 1.00
0.5577180 0.8600521
S 1 1.00
0.3152683 0.2596004
S 1 1.00
0.1854519 0.0721463
P 2 1.00
8.4481854 0.0134690
3.0812881 -0.0389777
P 1 1.00
1.1536778 0.0500453
P 1 1.00
0.4389478 -0.0087970
P 1 1.00
0.1679158 0.0062473
D 3 1.00
8.7933629 -0.0194411
3.5598266 0.0201204
1.4866514 -0.0158267
D 1 1.00
0.6328484 -0.0103896
D 1 1.00
0.2711415 -0.0137988
F 2 1.00
3.4681858 -0.0029576
0.8708007 0.0124094
F 1 1.00
0.2186427 0.0004936
G 1 1.00
1.1078575 -0.0027251
****
Kr 0
S 12 1.00
25124.7655573 5.4122684
5113.9351604 23.8184381
3008.1970688 -8.4029924
1769.5276379 45.6087554
612.2932660 36.4135060
360.1724993 -9.8041476
211.8661701 2.6373869
124.6271554 -0.1448996
73.3100894 27.9730114
43.1235808 18.4639348
25.3668115 -8.3616758
14.9216534 -3.2585745
S 1 1.00
8.7774429 9.6168737
S 1 1.00
5.1632016 10.6493759
S 1 1.00
3.0371773 0.1799607
S 1 1.00
1.0509263 0.0519737
S 1 1.00
0.6181920 1.0828540
S 1 1.00
0.3636423 0.2804390
S 1 1.00
0.2139072 0.1074628
P 2 1.00
9.72 0.0134690
3.54 -0.0389777
P 1 1.00
1.33 1.0
P 1 1.00
0.50 1.0
P 1 1.00
0.19 1.0
D 3 1.00
10.11 -0.0194411
4.09 0.0201204
1.71 -0.0158267
D 1 1.00
0.73 1.0
D 1 1.00
0.31 1.0
F 2 1.00
3.99 -0.0029576
1.00 0.0124094
F 1 1.00
0.25 1.0
G 1 1.00
1.27 1.0
****
|