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|
$ Basis = cc-pV(T+d)Z
$
$Elements supported
$ Al Si P S Cl Ar
$
$ REFERENCES
$Elements References
$-------- ----------
$Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson,
$ J. Chem. Phys. 114, 9244 (2001)
$
$*******************************************************************************
a 13
$ ALUMINUM (15s,9p,3d,1f) -> [5s,4p,3d,1f]
$ S-TYPE FUNCTIONS
15 5 0
205500.00000 0.00006788 -0.00001764 0.00000407 0.00000000 0.00000000
30780.00000 0.00052715 -0.00013720 0.00003166 0.00000000 0.00000000
7006.00000000 0.00276203 -0.00071891 0.00016612 0.00000000 0.00000000
1985.00000000 0.01147280 -0.00301146 0.00069499 0.00000000 0.00000000
649.10000000 0.03981880 -0.01060140 0.00245511 0.00000000 0.00000000
235.00000000 0.11504000 -0.03213450 0.00744598 0.00000000 0.00000000
91.62000000 0.26088700 -0.08031560 0.01882530 0.00000000 0.00000000
37.67000000 0.39638600 -0.15679400 0.03727720 0.00000000 0.00000000
15.91000000 0.28459700 -0.16837600 0.04194960 0.00000000 0.00000000
5.85000000 0.04445830 0.12687900 -0.03543750 0.00000000 0.00000000
2.54200000 -0.00489838 0.56149400 -0.17513200 0.00000000 0.00000000
1.05700000 0.00261253 0.43661300 -0.27620300 0.00000000 0.00000000
0.29310000 -0.00108915 0.03572930 0.10872900 1.00000000 0.00000000
0.14550000 0.00072207 -0.01145630 0.65280900 0.00000000 0.00000000
0.05650000 -0.00017849 0.00220201 0.39458700 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
444.40000000 0.00162786 -0.00028634 0.00000000 0.00000000
105.10000000 0.01306870 -0.00242308 0.00000000 0.00000000
33.47000000 0.06123410 -0.01086580 0.00000000 0.00000000
12.33000000 0.18787000 -0.03643070 0.00000000 0.00000000
4.86900000 0.36045200 -0.06410740 0.00000000 0.00000000
1.96100000 0.40845400 -0.09722390 0.00000000 0.00000000
0.78340000 0.18864000 0.01474370 1.00000000 0.00000000
0.18880000 0.00976514 0.50344800 0.00000000 0.00000000
0.05557000 -0.00115057 0.59798400 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
1.57000000 1.00000000 0.00000000 0.00000000
0.33300000 0.00000000 1.00000000 0.00000000
0.11100000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.24400000 1.00000000
a 14
$ SILICON (15s,9p,3d,1f) -> [5s,4p,3d,1f]
$ S-TYPE FUNCTIONS
15 5 0
254900.00000 0.00006251 -0.00001664 0.00000426 0.00000000 0.00000000
38190.00000 0.00048555 -0.00012931 0.00003311 0.00000000 0.00000000
8690.00000000 0.00254516 -0.00067883 0.00017401 0.00000000 0.00000000
2462.00000000 0.01058660 -0.00284117 0.00072757 0.00000000 0.00000000
804.80000000 0.03687870 -0.01005510 0.00258333 0.00000000 0.00000000
291.30000000 0.10747900 -0.03057740 0.00786354 0.00000000 0.00000000
113.60000000 0.24793600 -0.07772560 0.02021550 0.00000000 0.00000000
46.75000000 0.39092700 -0.15423600 0.04073200 0.00000000 0.00000000
19.82000000 0.30202600 -0.18036800 0.04993580 0.00000000 0.00000000
7.70800000 0.05592360 0.07982180 -0.02493960 0.00000000 0.00000000
3.34000000 -0.00402406 0.54744100 -0.19035000 0.00000000 0.00000000
1.40200000 0.00258030 0.48011900 -0.31835000 0.00000000 0.00000000
0.43870000 -0.00103821 0.04748460 0.09480360 1.00000000 0.00000000
0.20700000 0.00060793 -0.01069960 0.68118000 0.00000000 0.00000000
0.07944000 -0.00015402 0.00219871 0.39567200 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
481.50000000 0.00192045 -0.00040522 0.00000000 0.00000000
113.90000000 0.01535520 -0.00335896 0.00000000 0.00000000
36.23000000 0.07139910 -0.01528600 0.00000000 0.00000000
13.34000000 0.21305200 -0.04892180 0.00000000 0.00000000
5.25200000 0.39035400 -0.08550080 0.00000000 0.00000000
2.12000000 0.39372100 -0.11213700 0.00000000 0.00000000
0.85610000 0.13256500 0.06182740 1.00000000 0.00000000
0.25280000 0.00395630 0.55191900 0.00000000 0.00000000
0.07889000 0.00033162 0.52349200 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
2.30300000 1.00000000 0.00000000 0.00000000
0.47600000 0.00000000 1.00000000 0.00000000
0.16000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.33600000 1.00000000
a 15
$ PHOSPHORUS (15s,9p,3d,1f) -> [5s,4p,3d,1f]
$ S-TYPE FUNCTIONS
15 5 0
312400.00000 0.00005770 -0.00001567 0.00000431 0.00000000 0.00000000
46800.00000 0.00044830 -0.00012172 0.00003342 0.00000000 0.00000000
10650.00000 0.00234939 -0.00063967 0.00017589 0.00000000 0.00000000
3018.00000000 0.00978265 -0.00267426 0.00073434 0.00000000 0.00000000
986.80000000 0.03414670 -0.00949831 0.00261775 0.00000000 0.00000000
357.40000000 0.10020400 -0.02893490 0.00797852 0.00000000 0.00000000
139.60000000 0.23437200 -0.07451210 0.02079400 0.00000000 0.00000000
57.63000000 0.38243400 -0.14993800 0.04244460 0.00000000 0.00000000
24.60000000 0.31808800 -0.18946700 0.05634360 0.00000000 0.00000000
10.12000000 0.07077880 0.03632700 -0.01273580 0.00000000 0.00000000
4.28300000 -0.00181799 0.52881600 -0.19649500 0.00000000 0.00000000
1.80500000 0.00216180 0.51911500 -0.35355500 0.00000000 0.00000000
0.61580000 -0.00083474 0.06055470 0.07414070 1.00000000 0.00000000
0.27820000 0.00043230 -0.00925695 0.70091200 0.00000000 0.00000000
0.10550000 -0.00011425 0.00210372 0.40473900 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
504.90000000 0.00233728 -0.00055524 0.00000000 0.00000000
119.40000000 0.01854100 -0.00445913 0.00000000 0.00000000
37.96000000 0.08496930 -0.02063500 0.00000000 0.00000000
13.95000000 0.24461500 -0.06176940 0.00000000 0.00000000
5.45700000 0.42276600 -0.10892400 0.00000000 0.00000000
2.17700000 0.36843900 -0.10559900 0.00000000 0.00000000
0.80100000 0.07727340 0.15348300 1.00000000 0.00000000
0.28770000 -0.00379005 0.57698100 0.00000000 0.00000000
0.09714000 0.00159939 0.42243900 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
3.12000000 1.00000000 0.00000000 0.00000000
0.64800000 0.00000000 1.00000000 0.00000000
0.21800000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.45200000 1.00000000
a 16
$ SULFUR (15s,9p,3d,1f) -> [5s,4p,3d,1f]
$ S-TYPE FUNCTIONS
15 5 0
374100.00000 0.00005421 -0.00001498 0.00000435 0.00000000 0.00000000
56050.00000 0.00042085 -0.00011620 0.00003371 0.00000000 0.00000000
12760.00000 0.00220698 -0.00061158 0.00017767 0.00000000 0.00000000
3615.00000000 0.00919258 -0.00255370 0.00074112 0.00000000 0.00000000
1183.00000000 0.03211230 -0.00908708 0.00264591 0.00000000 0.00000000
428.80000000 0.09466830 -0.02770450 0.00807487 0.00000000 0.00000000
167.80000000 0.22363000 -0.07200200 0.02122760 0.00000000 0.00000000
69.47000000 0.37439300 -0.14643900 0.04383230 0.00000000 0.00000000
29.84000000 0.32910800 -0.19515000 0.06127160 0.00000000 0.00000000
12.72000000 0.08470380 0.00819193 -0.00361510 0.00000000 0.00000000
5.24400000 0.00044085 0.51660100 -0.20451000 0.00000000 0.00000000
2.21900000 0.00164827 0.54217800 -0.38187100 0.00000000 0.00000000
0.77670000 -0.00062233 0.06884300 0.08268440 1.00000000 0.00000000
0.34900000 0.00030131 -0.00918072 0.71414700 0.00000000 0.00000000
0.13220000 -0.00008413 0.00226832 0.39379100 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
574.40000000 0.00242264 -0.00062010 0.00000000 0.00000000
135.80000000 0.01927960 -0.00493882 0.00000000 0.00000000
43.19000000 0.08854010 -0.02326470 0.00000000 0.00000000
15.87000000 0.25465400 -0.06851950 0.00000000 0.00000000
6.20800000 0.43398400 -0.12389600 0.00000000 0.00000000
2.48300000 0.35495300 -0.09694990 0.00000000 0.00000000
0.86880000 0.06189410 0.22821500 1.00000000 0.00000000
0.32290000 -0.00502977 0.56939400 0.00000000 0.00000000
0.10980000 0.00209813 0.36630200 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
3.75600000 1.00000000 0.00000000 0.00000000
0.81200000 0.00000000 1.00000000 0.00000000
0.27300000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.55700000 1.00000000
a 17
$ CHLORINE (15s,9p,3d,1f) -> [5s,4p,3d,1f]
$ S-TYPE FUNCTIONS
15 5 0
456100.00000 0.00004930 -0.00001383 0.00000419 0.00000000 0.00000000
68330.00000 0.00038303 -0.00010728 0.00003244 0.00000000 0.00000000
15550.00000 0.00200854 -0.00056508 0.00017111 0.00000000 0.00000000
4405.00000000 0.00838558 -0.00236135 0.00071418 0.00000000 0.00000000
1439.00000000 0.02947030 -0.00845886 0.00256705 0.00000000 0.00000000
520.40000000 0.08783250 -0.02596380 0.00788552 0.00000000 0.00000000
203.10000000 0.21147300 -0.06863620 0.02108670 0.00000000 0.00000000
83.96000000 0.36536400 -0.14187400 0.04422640 0.00000000 0.00000000
36.20000000 0.34088400 -0.19931900 0.06516700 0.00000000 0.00000000
15.83000000 0.10213300 -0.01956620 0.00603012 0.00000000 0.00000000
6.33400000 0.00311675 0.49974100 -0.20649500 0.00000000 0.00000000
2.69400000 0.00105751 0.56373600 -0.40587100 0.00000000 0.00000000
0.97680000 -0.00037800 0.07903250 0.07595580 1.00000000 0.00000000
0.43130000 0.00015614 -0.00835091 0.72566100 0.00000000 0.00000000
0.16250000 -0.00005141 0.00232456 0.39442300 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
663.30000000 0.00240448 -0.00065215 0.00000000 0.00000000
156.80000000 0.01921480 -0.00519445 0.00000000 0.00000000
49.98000000 0.08850970 -0.02469380 0.00000000 0.00000000
18.42000000 0.25602000 -0.07281670 0.00000000 0.00000000
7.24000000 0.43692700 -0.13403000 0.00000000 0.00000000
2.92200000 0.35033400 -0.09477420 0.00000000 0.00000000
1.02200000 0.05854950 0.26228900 1.00000000 0.00000000
0.38180000 -0.00458423 0.56466700 0.00000000 0.00000000
0.13010000 0.00226970 0.34125000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
4.61000000 1.00000000 0.00000000 0.00000000
1.01100000 0.00000000 1.00000000 0.00000000
0.33900000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.70600000 1.00000000
a 18
$ ARGON (15s,9p,3d,1f) -> [5s,4p,3d,1f]
$ S-TYPE FUNCTIONS
15 5 0
545000.00000 0.00004558 -0.00001296 0.00000405 0.00000000 0.00000000
81640.00000 0.00035411 -0.00010043 0.00003137 0.00000000 0.00000000
18580.00000 0.00185797 -0.00052958 0.00016565 0.00000000 0.00000000
5261.00000000 0.00776851 -0.00221396 0.00069166 0.00000000 0.00000000
1717.00000000 0.02742320 -0.00796845 0.00249790 0.00000000 0.00000000
619.90000000 0.08238360 -0.02458030 0.00771074 0.00000000 0.00000000
241.60000000 0.20123000 -0.06577980 0.02087140 0.00000000 0.00000000
99.79000000 0.35678100 -0.13794200 0.04439650 0.00000000 0.00000000
43.15000000 0.34956300 -0.20163000 0.06802240 0.00000000 0.00000000
19.14000000 0.11826600 -0.04128340 0.01413500 0.00000000 0.00000000
7.48800000 0.00560190 0.48468000 -0.20748900 0.00000000 0.00000000
3.20500000 0.00048347 0.57922400 -0.42504500 0.00000000 0.00000000
1.19600000 -0.00014809 0.08790830 0.07048550 1.00000000 0.00000000
0.52040000 0.00002920 -0.00727553 0.73362700 0.00000000 0.00000000
0.19540000 -0.00002316 0.00232884 0.39600500 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
761.80000000 0.00236976 -0.00066721 0.00000000 0.00000000
180.20000000 0.01901990 -0.00532717 0.00000000 0.00000000
57.50000000 0.08808070 -0.02554940 0.00000000 0.00000000
21.24000000 0.25637700 -0.07571970 0.00000000 0.00000000
8.38800000 0.43871100 -0.14113300 0.00000000 0.00000000
3.41600000 0.34756900 -0.09327680 0.00000000 0.00000000
1.20600000 0.05667400 0.28287200 1.00000000 0.00000000
0.45230000 -0.00523882 0.56245000 0.00000000 0.00000000
0.15450000 0.00164376 0.32505900 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
5.55100000 1.00000000 0.00000000 0.00000000
1.23500000 0.00000000 1.00000000 0.00000000
0.41200000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.89000000 1.00000000
|
