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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 | %BASIS "6-311G*" SPHERICAL
basis:(
%Elements References
%-------- ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
% J. Chem. Phys. 72, 650 (1980)
%Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
% J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
% R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
% 103, 1878 (1995)
%Elements References
%-------- ----------
%Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
% 650 (1980).
%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
% and L. Radom, J. Chem. Phys. 107, 5016
% (1997).
%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C.
% Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995)
%
%
% BASIS SET: (5s) -> [3s]
hydrogen: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
33.865000000 0.02549380
5.094790000 0.19037300
1.158790000 0.85216100
})
(type: [am = s]
{exp coef:0} = {
0.325840000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.102741000 1.00000000
})
]
%
% BASIS SET: (5s) -> [3s]
helium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
98.124300000 0.02874520
14.768900000 0.20806100
3.318830000 0.83763500
})
(type: [am = s]
{exp coef:0} = {
0.874047000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.244564000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
lithium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
900.460000000 0.00228704
134.433000000 0.01763500
30.436500000 0.08734340
8.626390000 0.28097700
2.483320000 0.65874100
0.303179000 0.11871200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.868900000 0.09332930 0.03276610
0.856924000 0.94304500 0.15979200
0.243227000 -0.00279827 0.88566700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.063507000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.024368300 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.20000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
beryllium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
1682.800000000 0.00228574
251.715000000 0.01759380
57.411600000 0.08633150
16.517100000 0.28183500
4.853640000 0.64059400
0.626863000 0.14446700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.309380000 0.10862100 0.03613440
1.740750000 0.92730100 0.21695800
0.485816000 -0.00297169 0.84183900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.163613000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.056728500 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.25500000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
boron: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
2858.890000000 0.00215375
428.140000000 0.01658230
97.528200000 0.08218700
27.969300000 0.27661800
8.215770000 0.62931600
1.112780000 0.17377000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
13.241500000 0.11744300 0.04181000
3.001660000 0.91800200 0.23657500
0.912856000 -0.00265105 0.81621400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.315454000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.098856300 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.40100000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
carbon: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
4563.240000000 0.00196665
682.024000000 0.01523060
154.973000000 0.07612690
44.455300000 0.26080100
13.029000000 0.61646200
1.827730000 0.22100600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
20.964200000 0.11466000 0.04024870
4.803310000 0.91999900 0.23759400
1.459330000 -0.00303068 0.81585400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.483456000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.145585000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.62600000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
nitrogen: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
6293.480000000 0.00196979
949.044000000 0.01496130
218.776000000 0.07350060
63.691600000 0.24893700
18.828200000 0.60246000
2.720230000 0.25620200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
30.633100000 0.11190600 0.03831190
7.026140000 0.92166600 0.23740300
2.112050000 -0.00256919 0.81759200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.684009000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.200878000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.91300000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
oxygen: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
8588.500000000 0.00189515
1297.230000000 0.01438590
299.296000000 0.07073200
87.377100000 0.24000100
25.678900000 0.59479700
3.740040000 0.28080200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
42.117500000 0.11388900 0.03651140
9.628370000 0.92081100 0.23715300
2.853320000 -0.00327447 0.81970200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.905661000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.255611000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.29200000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
fluorine: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
11427.100000000 0.00180093
1722.350000000 0.01374190
395.746000000 0.06813340
115.139000000 0.23332500
33.602600000 0.58908600
4.919010000 0.29950500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
55.444100000 0.11453600 0.03546090
12.632300000 0.92051200 0.23745100
3.717560000 -0.00337804 0.82045800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.165450000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.321892000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.75000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
neon: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
13995.700000000 0.00183276
2117.100000000 0.01388270
490.425000000 0.06806870
143.833000000 0.23132800
41.926500000 0.58589000
6.156840000 0.30588300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
69.121100000 0.11914900 0.03565740
15.835000000 0.91737500 0.23947700
4.673260000 -0.00405839 0.81846100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.457560000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.397057000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.30400000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
sodium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
36166.400000000 0.00103200
5372.580000000 0.00807100
1213.210000000 0.04212900
339.623000000 0.16978900
109.553000000 0.51462100
38.777300000 0.37981700
})
(type: [am = s]
{exp coef:0} = {
38.777300000 0.37476200
14.575900000 0.57576900
5.269930000 0.11293300
})
(type: [am = s]
{exp coef:0} = {
1.827770000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.619948000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.057240000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.024048000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
144.645000000 0.01148500
33.907400000 0.08238300
10.628500000 0.31965800
3.823890000 0.70129500
})
(type: [am = p]
{exp coef:0} = {
1.444290000 0.63850600
0.552621000 0.42536500
})
(type: [am = p]
{exp coef:0} = {
0.188720000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.046501000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.016285000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.17500000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
magnesium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
43866.500000000 0.00091800
6605.370000000 0.00704700
1513.260000000 0.03594100
432.317000000 0.14146100
142.149000000 0.42676400
51.398300000 0.49797500
})
(type: [am = s]
{exp coef:0} = {
51.398300000 0.25135500
19.919600000 0.61867100
8.024740000 0.18841700
})
(type: [am = s]
{exp coef:0} = {
2.508170000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.871531000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.108188000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.040130000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
193.854000000 0.01018800
45.442000000 0.07536000
14.186400000 0.30741900
5.057510000 0.71757500
})
(type: [am = p]
{exp coef:0} = {
1.888610000 0.66733900
0.722652000 0.39464900
})
(type: [am = p]
{exp coef:0} = {
0.236417000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.093358000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.034809000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.17500000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
aluminum: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
54866.489000000 0.00083900
8211.766500000 0.00652700
1866.176100000 0.03366600
531.129340000 0.13290200
175.117970000 0.40126600
64.005500000 0.53133800
})
(type: [am = s]
{exp coef:0} = {
64.005500000 0.20230500
25.292507000 0.62479000
10.534910000 0.22743900
})
(type: [am = s]
{exp coef:0} = {
3.206711000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.152555000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.176678000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.065237000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
259.283620000 0.00944800
61.076870000 0.07097400
19.303237000 0.29563600
7.010882000 0.72821900
})
(type: [am = p]
{exp coef:0} = {
2.673865000 0.64446700
1.036596000 0.41741300
})
(type: [am = p]
{exp coef:0} = {
0.316819000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.114257000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.041397000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.32500000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
silicon: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
69379.230000000 0.00075700
10354.940000000 0.00593200
2333.879600000 0.03108800
657.142950000 0.12496700
214.301130000 0.38689700
77.629168000 0.55488800
})
(type: [am = s]
{exp coef:0} = {
77.629168000 0.17788100
30.630807000 0.62776500
12.801295000 0.24762300
})
(type: [am = s]
{exp coef:0} = {
3.926866000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.452343000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.256234000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.094279000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
335.483190000 0.00886600
78.900366000 0.06829900
24.988150000 0.29095800
9.219711000 0.73211700
})
(type: [am = p]
{exp coef:0} = {
3.621140000 0.61987900
1.451310000 0.43914800
})
(type: [am = p]
{exp coef:0} = {
0.504977000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.186317000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.065432000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.45000000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
phosphorus: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
77492.400000000 0.00078100
11605.800000000 0.00606800
2645.960000000 0.03116000
754.976000000 0.12343100
248.755000000 0.37820900
91.156500000 0.56326200
})
(type: [am = s]
{exp coef:0} = {
91.156500000 0.16025500
36.225700000 0.62764700
15.211300000 0.26384900
})
(type: [am = s]
{exp coef:0} = {
4.794170000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.807930000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.356816000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.114783000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
384.843000000 0.00920600
90.552100000 0.06987400
29.133900000 0.29247000
10.886200000 0.72810300
})
(type: [am = p]
{exp coef:0} = {
4.352590000 0.62834900
1.777060000 0.42804400
})
(type: [am = p]
{exp coef:0} = {
0.697005000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.253532000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.068493000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.55000000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
sulfur: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
93413.400000000 0.00074300
13961.700000000 0.00579300
3169.910000000 0.02995400
902.456000000 0.11902800
297.158000000 0.36843200
108.702000000 0.57729900
})
(type: [am = s]
{exp coef:0} = {
108.702000000 0.14318600
43.155300000 0.62446500
18.107900000 0.28336600
})
(type: [am = s]
{exp coef:0} = {
5.560090000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
2.131830000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.420403000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.136045000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
495.040000000 0.00830900
117.221000000 0.06402400
37.774900000 0.27761400
14.058400000 0.74507600
})
(type: [am = p]
{exp coef:0} = {
5.565740000 0.61371200
2.262970000 0.44381800
})
(type: [am = p]
{exp coef:0} = {
0.807994000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.277460000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.077141000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.65000000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
chlorine: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
105819.000000000 0.00073800
15872.000000000 0.00571800
3619.650000000 0.02949500
1030.800000000 0.11728600
339.908000000 0.36294900
124.538000000 0.58414900
})
(type: [am = s]
{exp coef:0} = {
124.538000000 0.13417700
49.513500000 0.62425000
20.805600000 0.29175600
})
(type: [am = s]
{exp coef:0} = {
6.583460000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
2.564680000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.559763000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.183273000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
589.776000000 0.00239100
139.849000000 0.01850400
45.141300000 0.08137700
16.873300000 0.22155200
6.741100000 0.77256900
})
(type: [am = p]
{exp coef:0} = {
6.741100000 -1.57224400
2.771520000 0.99238900
})
(type: [am = p]
{exp coef:0} = {
1.023870000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.381368000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.109437000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.75000000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
argon: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
118022.380000000 0.00074700
17683.541000000 0.00579000
4027.765700000 0.02991900
1145.397700000 0.11920600
377.163750000 0.36902800
138.159690000 0.57645900
})
(type: [am = s]
{exp coef:0} = {
138.159690000 0.14392700
54.989117000 0.62293800
23.170667000 0.28396400
})
(type: [am = s]
{exp coef:0} = {
7.377860000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
2.923688000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.650405000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.232825000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
663.062010000 0.00308200
157.092810000 0.02416500
50.231100000 0.10822300
18.635345000 0.29419200
7.446537000 0.68786200
})
(type: [am = p]
{exp coef:0} = {
7.446537000 -0.12144820
3.095698000 0.16323700
})
(type: [am = p]
{exp coef:0} = {
1.106463000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.415601000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.145449000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.85000000 1.00000000
})
]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
potassium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
182594.000000000 0.00022775
27369.000000000 0.00176640
6229.170000000 0.00919497
1764.580000000 0.03745510
577.051000000 0.12204500
210.249000000 0.29899000
})
(type: [am = s]
{exp coef:0} = {
82.617800000 0.40514700
33.233200000 0.29253200
})
(type: [am = s]
{exp coef:0} = {
8.106490000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.334030000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.845544000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.328216000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.036403500 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.017646300 1.00000000
})
(type: [am = p]
{exp coef:0} = {
891.054000000 0.00218429
211.016000000 0.01758910
67.671400000 0.08177750
})
(type: [am = p]
{exp coef:0} = {
25.271500000 0.24565600
10.139000000 0.43398400
4.201860000 0.36237700
})
(type: [am = p]
{exp coef:0} = {
1.625070000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.643770000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.246130000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.045440000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.016160000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
13.370000000 0.03160160
3.421000000 0.15687900
1.063000000 0.39058200
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.22900000 1.00000000
})
]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
calcium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
202699.000000000 0.00022296
30382.500000000 0.00172932
6915.080000000 0.00900226
1959.020000000 0.03666990
640.936000000 0.11941000
233.977000000 0.29182500
})
(type: [am = s]
{exp coef:0} = {
92.289200000 0.40441500
37.254500000 0.29631300
})
(type: [am = s]
{exp coef:0} = {
9.131980000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.817790000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.049350000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.428660000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.062822600 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.026016200 1.00000000
})
(type: [am = p]
{exp coef:0} = {
1019.760000000 0.00205986
241.596000000 0.01665010
77.637000000 0.07776460
})
(type: [am = p]
{exp coef:0} = {
29.115400000 0.24180600
11.762600000 0.43257800
4.922890000 0.36732500
})
(type: [am = p]
{exp coef:0} = {
1.906450000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.736900000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.276420000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.060270000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.017910000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
15.080000000 0.03689470
3.926000000 0.17782000
1.233000000 0.42551300
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.26000000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
gallium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
333800.000000000 0.00083805
50100.000000000 0.00624660
11510.000000000 0.03202800
3292.000000000 0.12709000
1089.000000000 0.39092000
401.000000000 0.54643000
})
(type: [am = s]
{exp coef:0} = {
401.000000000 0.18078000
159.300000000 0.62239000
67.590000000 0.24953000
})
(type: [am = s]
{exp coef:0} = {
24.890000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
10.680000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.386000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.331000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.185300000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.066210000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
2181.000000000 0.02256500
515.400000000 0.18363000
164.800000000 0.85984000
})
(type: [am = p]
{exp coef:0} = {
61.400000000 0.34345000
24.980000000 0.50561000
10.440000000 0.26224000
})
(type: [am = p]
{exp coef:0} = {
10.440000000 0.06413000
5.589000000 0.37884000
2.517000000 0.61669000
})
(type: [am = p]
{exp coef:0} = {
1.053000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.291500000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.121000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.039900000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
67.140000000 0.03095700
18.940000000 0.17480000
6.426000000 0.44346000
2.190000000 0.56702000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.672500000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.16900000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
germanium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
357500.000000000 0.00083898
53670.000000000 0.00626350
12300.000000000 0.03203600
3512.000000000 0.12751000
1161.000000000 0.39165000
428.000000000 0.54528000
})
(type: [am = s]
{exp coef:0} = {
428.000000000 0.18160000
170.000000000 0.62248000
72.060000000 0.24872000
})
(type: [am = s]
{exp coef:0} = {
26.690000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
11.500000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.742000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.499000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.229200000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.086750000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
2345.000000000 0.02251400
554.200000000 0.18335000
177.300000000 0.86003000
})
(type: [am = p]
{exp coef:0} = {
66.130000000 0.34306000
26.900000000 0.50652000
11.260000000 0.26141000
})
(type: [am = p]
{exp coef:0} = {
11.260000000 0.06724600
6.116000000 0.37238000
2.819000000 0.61763000
})
(type: [am = p]
{exp coef:0} = {
1.211000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.356800000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.162100000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.060840000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
74.840000000 0.03039000
21.230000000 0.17319000
7.297000000 0.44090000
2.549000000 0.56532000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.816500000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.22800000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
arsenic: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
381200.000000000 0.00083327
57240.000000000 0.00621980
13110.000000000 0.03203000
3743.000000000 0.12729000
1238.000000000 0.39132000
456.300000000 0.54581000
})
(type: [am = s]
{exp coef:0} = {
456.300000000 0.18097000
181.400000000 0.62180000
77.070000000 0.24988000
})
(type: [am = s]
{exp coef:0} = {
28.570000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
12.360000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
4.117000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.678000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.276100000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.110500000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
2528.000000000 0.02227100
597.300000000 0.18199000
190.700000000 0.86133000
})
(type: [am = p]
{exp coef:0} = {
70.960000000 0.34338000
28.890000000 0.50598000
12.130000000 0.26128000
})
(type: [am = p]
{exp coef:0} = {
12.130000000 0.06853600
6.533000000 0.38282000
3.028000000 0.60599000
})
(type: [am = p]
{exp coef:0} = {
1.344000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.582300000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.255800000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.086510000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
86.050000000 0.02798900
24.490000000 0.16502000
8.442000000 0.43736000
2.981000000 0.57255000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.979000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.26400000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
selenium: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
405400.000000000 0.00083100
60850.000000000 0.00623310
13910.000000000 0.03207100
3989.000000000 0.12636000
1324.000000000 0.38899000
487.000000000 0.54888000
})
(type: [am = s]
{exp coef:0} = {
487.000000000 0.17963000
193.200000000 0.62227000
82.190000000 0.25067000
})
(type: [am = s]
{exp coef:0} = {
30.520000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
13.250000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
4.510000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.867000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.319000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.112000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
2706.000000000 0.02214600
638.600000000 0.18180000
203.800000000 0.86155000
})
(type: [am = p]
{exp coef:0} = {
75.960000000 0.34243000
31.020000000 0.50541000
13.050000000 0.26237000
})
(type: [am = p]
{exp coef:0} = {
13.050000000 0.07016300
6.986000000 0.38419000
3.234000000 0.60368000
})
(type: [am = p]
{exp coef:0} = {
1.475000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.727500000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.286900000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.096790000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
99.010000000 0.02559600
28.410000000 0.15459000
9.863000000 0.42878000
3.514000000 0.58620000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.171000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.30500000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
bromine: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
439700.000000000 0.00081300
66030.000000000 0.00628500
15140.000000000 0.03192000
4317.000000000 0.12880000
1414.000000000 0.39460000
523.900000000 0.54130000
})
(type: [am = s]
{exp coef:0} = {
523.900000000 0.18310000
207.700000000 0.61760000
86.540000000 0.25380000
})
(type: [am = s]
{exp coef:0} = {
30.520000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
12.980000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
4.412000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.862000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.393200000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.140000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
2957.000000000 0.02226000
700.300000000 0.18020000
224.600000000 0.86240000
})
(type: [am = p]
{exp coef:0} = {
82.590000000 0.34400000
33.190000000 0.50710000
14.200000000 0.25900000
})
(type: [am = p]
{exp coef:0} = {
14.200000000 0.07965000
7.438000000 0.37340000
3.526000000 0.60490000
})
(type: [am = p]
{exp coef:0} = {
1.595000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.846200000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.318600000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.109600000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
134.800000000 0.01831000
36.390000000 0.13500000
12.160000000 0.42610000
4.341000000 0.60430000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.535000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.45100000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
krypton: "6-311G*": [
(type: [am = s]
{exp coef:0} = {
456200.000000000 0.00081110
68460.000000000 0.00625520
15650.000000000 0.03202200
4500.000000000 0.12546000
1497.000000000 0.38666000
550.500000000 0.55188000
})
(type: [am = s]
{exp coef:0} = {
550.500000000 0.17711000
218.200000000 0.62248000
92.970000000 0.25279000
})
(type: [am = s]
{exp coef:0} = {
34.590000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
15.120000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
5.346000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
2.273000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.484100000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.184900000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
3074.000000000 0.02199800
725.700000000 0.18102000
231.500000000 0.86223000
})
(type: [am = p]
{exp coef:0} = {
86.450000000 0.34155000
35.550000000 0.50255000
15.140000000 0.26453000
})
(type: [am = p]
{exp coef:0} = {
15.140000000 0.07167000
8.031000000 0.39708000
3.799000000 0.58762000
})
(type: [am = p]
{exp coef:0} = {
1.849000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.867600000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.332900000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.119900000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
122.500000000 0.02337700
35.370000000 0.14610000
12.390000000 0.42230000
4.496000000 0.59452000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.546000000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.39500000 1.00000000
})
]
)
|