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The text file is also avilable here
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LI:3-21G
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CL:3-21G
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C:4-31G
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SOSA4-31G BASIS FROM GAUSSIAN-82
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O:4-31G
SOSA4-31G BASIS FROM GAUSSIAN-82
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F:4-31G
SOSA4-31G BASIS FROM GAUSSIAN-82
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NE:4-31G
SOSA4-31G BASIS FROM GAUSSIAN-82
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P:4-31G
SOSA4-31G BASIS FROM GAUSSIAN-82
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S:4-31G
SOSA4-31G BASIS FROM GAUSSIAN-82
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CL:4-31G
SOSA4-31G BASIS FROM GAUSSIAN-82
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H:6-31G
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HE:6-31G
SOSA6-31G BASIS FROM GAUSSIAN-82
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LI:6-31G
SOSA6-31G BASIS FROM GAUSSIAN-82
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BE:6-31G
SOSA6-31G BASIS FROM GAUSSIAN-82
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H:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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HE:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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LI:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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BE:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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B:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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48.7911132 8.8873622 2.4052670 2.2369561 0.5198205
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C:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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71.6168373 13.0450963 3.5305122 2.9412494 0.6834831
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N:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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O:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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130.7093214 23.8088661 6.4436083 5.0331513 1.1695961
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F:STO-3G
SOSA STO-3G BASIS FROM GAUSSIAN-82
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NE:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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NA:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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250.7724300 45.6785112 12.3623878 12.0401927 2.7978819
0.9099580 1.4787406 0.4125649 0.1614751
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MG:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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299.2374137 54.5064684 14.7515775 15.1218235 3.5139866
1.1428575 1.3954483 0.3893265 0.1523798
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AL:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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351.4214767 64.0118607 17.3241076 18.8993962 4.3918132
1.4283540 1.3954483 0.3893265 0.1523798
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SI:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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1.7529000 1.4787406 0.4125649 0.1614751
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P:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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S:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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CL:STO-3G
SOSASTO-3G BASIS FROM GAUSSIAN-82
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H:6-31G**
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SOSA6-31G* BASIS FROM GAUSSIAN-82
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LI:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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BE:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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B:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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C:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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N:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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O:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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F:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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NE:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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NA:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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MG:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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AL:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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SI:6-31G*
SOSA6-31G* 6D BASIS FROM GAUSSIAN-82
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SOSAD95* DUNNING'S BASIS FROM GAUSSIAN-82
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SOSAD95* DUNNING'S BASIS FROM GAUSSIAN-82
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SOSAD95* DUNNING'S BASIS FROM GAUSSIAN-82
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B:DZ
GDP Dunning 9S5P TO 4S2P JCP 53,2830 -24.526415H
2
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4 2
9 5
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BE:DZ
GDP Dunning & HAY P 23 MOD THEOR CHEM
2
0 1
4 2
9 5
1741.0000000 262.1000000 60.3300000 17.6200000 5.9330000
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C:DZ
GDP Dunning DZ JCP 53,2830 4S2P
2
0 1
4 2
9 5
4232.6098633 634.8820190 146.0970001 42.4973984 14.1892004
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C:DZP
GDP Dunning DZ JCP 53,2830 4S2P
3
0 1 2
4 2 1
9 5 1
4232.6098633 634.8820190 146.0970001 42.4973984 14.1892004
1.9665999 5.1476998 0.4962000 0.1533000
0.0020290 0.0000000 0.0000000 0.0000000
0.0155350 0.0000000 0.0000000 0.0000000
0.0754110 0.0000000 0.0000000 0.0000000
0.2571210 0.0000000 0.0000000 0.0000000
0.5965550 0.0000000 0.0000000 0.0000000
0.2425170 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
18.1557007 3.9863999 1.1429000 0.3594000 0.1146000
0.0185340 0.0000000
0.1154420 0.0000000
0.3862060 0.0000000
0.6400890 0.0000000
0.0000000 1.0000000
0.6540000
1.0000000
F:DZ
GDP Dunning 9S5P TO 4S2P JCP 53,2831 -99.395586H 2P
2
0 1
4 2
9 5
9994.7900000 1506.0300000 350.2690000 104.0530000 34.8432000
4.3688000 12.2164000 1.2078000 0.3634000
0.0020170 0.0000000 0.0000000 0.0000000
0.0152950 0.0000000 0.0000000 0.0000000
0.0731100 0.0000000 0.0000000 0.0000000
0.2464200 0.0000000 0.0000000 0.0000000
0.6125930 0.0000000 0.0000000 0.0000000
0.2424890 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
44.3555000 10.0820000 2.9959000 0.9383000 0.2733000
0.0208680 0.0000000
0.1300920 0.0000000
0.3962190 0.0000000
0.6203680 0.0000000
0.0000000 1.0000000
F:DZP
GDP Dunning DZ + D POL FIT TO JACS 101,2856
3
0 1 2
4 2 1
9 5 1
9994.7900391 1506.0300293 350.2690125 104.0530014 34.8432007
4.3688002 12.2164001 1.2078000 0.3634000
0.0020170 0.0000000 0.0000000 0.0000000
0.0152950 0.0000000 0.0000000 0.0000000
0.0731100 0.0000000 0.0000000 0.0000000
0.2464200 0.0000000 0.0000000 0.0000000
0.6125930 0.0000000 0.0000000 0.0000000
0.2424890 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
44.3554993 10.0819998 2.9958999 0.9383000 0.2733000
0.0208680 0.0000000
0.1300920 0.0000000
0.3962190 0.0000000
0.6203680 0.0000000
0.0000000 1.0000000
1.5800000
1.0000000
H:DZ
GDP Dunning SCALE 1.2 4S TO [2S] JCP 53,2831
1
0
2
4
19.2406000 2.8992000 0.6534000 0.1776000
0.0328280 0.0000000
0.2312080 0.0000000
0.8172380 0.0000000
0.0000000 1.0000000
H:DZP
GDP H:DZ/S + AVERAGE P FROM JACS 101,2859(1979)
2
0 1
2 1
4 1
19.2406000 2.8992000 0.6534000 0.1776000
0.0328280 0.0000000
0.2312080 0.0000000
0.8172380 0.0000000
0.0000000 1.0000000
0.7000000
1.0000000
HE:DZ
SAK Dunning DZ EXTRPL
1
0
4
8
921.2999878 138.6999969 31.9400005 3.1580000 1.1569999
0.4446000 0.0766600 0.0286400
0.0013670 0.0000000 0.0000000 0.0000000
0.0104250 0.0000000 0.0000000 0.0000000
0.0498590 0.0000000 0.0000000 0.0000000
0.3446040 0.0000000 0.0000000 0.0000000
0.4251970 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
LI:DZ
GDP Dunning & HAY MOD THEOR CHEM 9S4P TO 4S2P
2
0 1
4 2
9 4
921.3000000 138.7000000 31.9400000 9.3530000 3.1580000
1.1570000 0.4446000 0.0766600 0.0286400
0.0013670 0.0000000 0.0000000 0.0000000
0.0104250 0.0000000 0.0000000 0.0000000
0.0498590 0.0000000 0.0000000 0.0000000
0.1607010 0.0000000 0.0000000 0.0000000
0.3446040 0.0000000 0.0000000 0.0000000
0.4251970 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
1.4880000 0.2667000 0.0720100 0.0237000
0.0387700 0.0000000
0.2362570 0.0000000
0.8304480 0.0000000
0.0000000 1.0000000
N:DZ
GDP Dunning 9S5P TO 4S2P JCP 53,2830 -54.395336 4S
2
0 1
4 2
9 5
5909.4400000 887.4510000 204.7490000 59.8376000 19.9981000
2.6860000 7.1927000 0.7000000 0.2133000
0.0020040 0.0000000 0.0000000 0.0000000
0.0153100 0.0000000 0.0000000 0.0000000
0.0742930 0.0000000 0.0000000 0.0000000
0.2533640 0.0000000 0.0000000 0.0000000
0.6005760 0.0000000 0.0000000 0.0000000
0.2451110 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
26.7860000 5.9564000 1.7074000 0.5314000 0.1654000
0.0182570 0.0000000
0.1164070 0.0000000
0.3901110 0.0000000
0.6372210 0.0000000
0.0000000 1.0000000
N:DZP
GDP Dunning DZ + POLARIZATION JACS 101,2856(1979)
3
0 1 2
4 2 1
9 5 1
5909.4399414 887.4509888 204.7489929 59.8376007 19.9981003
2.6860001 7.1926999 0.7000000 0.2133000
0.0020040 0.0000000 0.0000000 0.0000000
0.0153100 0.0000000 0.0000000 0.0000000
0.0742930 0.0000000 0.0000000 0.0000000
0.2533640 0.0000000 0.0000000 0.0000000
0.6005760 0.0000000 0.0000000 0.0000000
0.2451110 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
26.7859993 5.9563999 1.7074000 0.5314000 0.1654000
0.0182570 0.0000000
0.1164070 0.0000000
0.3901110 0.0000000
0.6372210 0.0000000
0.0000000 1.0000000
0.9020001
1.0000000
O:DZ
GDP Dunning 9S5P TO 4S2P JCP 53,2831 -74.800289 3P
2
0 1
4 2
9 5
7816.5400000 1175.8200000 273.1880000 81.1696000 27.1836000
3.4136000 9.5322000 0.9398000 0.2846000
0.0020310 0.0000000 0.0000000 0.0000000
0.0154360 0.0000000 0.0000000 0.0000000
0.0737710 0.0000000 0.0000000 0.0000000
0.2476060 0.0000000 0.0000000 0.0000000
0.6118320 0.0000000 0.0000000 0.0000000
0.2412050 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
35.1832000 7.9040000 2.3051000 0.7171000 0.2137000
0.0195800 0.0000000
0.1241890 0.0000000
0.3947270 0.0000000
0.6273750 0.0000000
0.0000000 1.0000000
O:DZP
GFA Dunning PLUS LTR OPTIMIZED D-EXPONENTJACS,OP.CIT.
3
0 1 2
4 2 1
9 5 1
7816.5400000 1175.8200000 273.1880000 81.1696000 27.1836000
3.4136000 9.5322000 0.9398000 0.2846000
0.0020310 0.0000000 0.0000000 0.0000000
0.0154360 0.0000000 0.0000000 0.0000000
0.0737710 0.0000000 0.0000000 0.0000000
0.2476060 0.0000000 0.0000000 0.0000000
0.6118320 0.0000000 0.0000000 0.0000000
0.2412050 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
35.1832000 7.9040000 2.3051000 0.7171000 0.2137000
0.0195800 0.0000000
0.1241890 0.0000000
0.3947270 0.0000000
0.6273750 0.0000000
0.0000000 1.0000000
1.2110000
1.0000000
B:DZP
MU DUNNING DZ JCP 53,2823(1970)+D EXP=0.386,RPB, JACS
3
0 1 2
4 2 1
9 5 1
2788.4100000 419.0390000 96.4683000 28.0694000 9.3760000
1.3057000 3.4062000 0.3245000 0.1022000
0.0021220 0.0000000 0.0000000 0.0000000
0.0161710 0.0000000 0.0000000 0.0000000
0.0783560 0.0000000 0.0000000 0.0000000
0.2632500 0.0000000 0.0000000 0.0000000
0.5967290 0.0000000 0.0000000 0.0000000
0.2303970 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
11.3413000 2.4360000 0.6836000 0.2134000 0.0701000
0.0179870 0.0000000
0.1103390 0.0000000
0.3831110 0.0000000
0.6478600 0.0000000
0.0000000 1.0000000
0.3860000
1.0000000
SI:DZ
GWT DUNNING AND HAY DZ
2
0 1
6 4
12 8
26740.0000000 4076.0000000 953.3000000 274.6000000 90.6800000
90.6800000 33.5300000 13.4600000 4.0510000 1.4840000
0.2704000 0.0993200
0.0025830 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0192370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0938430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3412350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6416750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.1214390 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.6531430 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2776240 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
163.7000000 38.3500000 12.0200000 4.1850000 4.1850000
1.4830000 0.3350000 0.0969900
0.0114980 0.0000000 0.0000000 0.0000000
0.0777260 0.0000000 0.0000000 0.0000000
0.2635950 0.0000000 0.0000000 0.0000000
0.7582690 0.0000000 0.0000000 0.0000000
0.0000000 -1.1730450 0.0000000 0.0000000
0.0000000 1.4383350 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
SI:DZP
GWT DUNNING DZ PLUS HUZINAGA P
3
0 1 2
6 4 1
12 8 1
26740.0000000 4076.0000000 953.3000000 274.6000000 90.6800000
90.6800000 33.5300000 13.4600000 4.0510000 1.4840000
0.2704000 0.0993200
0.0025830 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0192370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0938430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3412350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6416750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.1214390 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.6531430 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2776240 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
163.7000000 38.3500000 12.0200000 4.1850000 4.1850000
1.4830000 0.3350000 0.0969900
0.0114980 0.0000000 0.0000000 0.0000000
0.0777260 0.0000000 0.0000000 0.0000000
0.2635950 0.0000000 0.0000000 0.0000000
0.7582690 0.0000000 0.0000000 0.0000000
0.0000000 -1.1730450 0.0000000 0.0000000
0.0000000 1.4383350 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.2800000
1.0000000
NA:DZ
GBF MCLEAN CHANDLER IBM REPORT RJ2665 1979
2
0 1
6 4
13 8
36166.4200000 5372.5800000 1213.2100000 339.6200000 109.5500000
38.7770000 38.7770000 14.5760000 5.2699000 1.8278000
0.6199000 0.0572000 0.0240000
0.0010320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0080710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0421290 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.1697890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5146180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3798210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.3747610 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5757680 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.1129350 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
146.3200000 34.1770000 10.5710000 3.6908000 1.3194000
0.4636000 0.0690000 0.0209000
0.0062790 0.0000000 0.0000000 0.0000000
0.0456060 0.0000000 0.0000000 0.0000000
0.1824940 0.0000000 0.0000000 0.0000000
0.4146240 0.0000000 0.0000000 0.0000000
0.5276630 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
LI:DZP
GBF LI DZ + D FUNCT ENERGY OPTIMIZED BY GBF
3
0 1 2
4 2 1
9 4 1
921.3000000 138.7000000 31.9400000 9.3530000 3.1580000
1.1570000 0.4446000 0.0766600 0.0286400
0.0013670 0.0000000 0.0000000 0.0000000
0.0104250 0.0000000 0.0000000 0.0000000
0.0498590 0.0000000 0.0000000 0.0000000
0.1607010 0.0000000 0.0000000 0.0000000
0.3446040 0.0000000 0.0000000 0.0000000
0.4251970 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
1.4880000 0.2667000 0.0720100 0.0237000
0.0387700 0.0000000
0.2362570 0.0000000
0.8304480 0.0000000
0.0000000 1.0000000
0.7000000
1.0000000
NA:DZP
GBF NA DZ + D FUNCTION ENERGY OPTIMIZED BY GBF
3
0 1 2
6 4 1
13 8 1
36166.4200000 5372.5800000 1213.2100000 339.6200000 109.5500000
38.7770000 38.7770000 14.5760000 5.2699000 1.8278000
0.6199000 0.0572000 0.0240000
0.0010320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0080710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0421290 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.1697890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5146180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3798210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.3747610 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5757680 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.1129350 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
146.3200000 34.1770000 10.5710000 3.6908000 1.3194000
0.4636000 0.0690000 0.0209000
0.0062790 0.0000000 0.0000000 0.0000000
0.0456060 0.0000000 0.0000000 0.0000000
0.1824940 0.0000000 0.0000000 0.0000000
0.4146240 0.0000000 0.0000000 0.0000000
0.5276630 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.9000000
1.0000000
N:TZ2P
JG DUNNING [5S3P] set with two d exponents (contraction 2, 1)
3
0 1 2
5 3 2
11 6 3
13520.0000000 1999.0000000 440.0000000 120.9000000 38.4700000
13.4600000 13.4600000 4.9930000 1.5690000 0.5800000
0.1923000
0.0007600 0.0000000 0.0000000 0.0000000 0.0000000
0.0060760 0.0000000 0.0000000 0.0000000 0.0000000
0.0328470 0.0000000 0.0000000 0.0000000 0.0000000
0.1323960 0.0000000 0.0000000 0.0000000 0.0000000
0.3932610 0.0000000 0.0000000 0.0000000 0.0000000
0.5463390 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2520360 0.0000000 0.0000000 0.0000000
0.0000000 0.7793850 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
35.9100000 8.4800000 2.7060000 0.9921000 0.3727000
0.1346000
0.0169160 0.0000000 0.0000000
0.1022000 0.0000000 0.0000000
0.3381340 0.0000000 0.0000000
0.6692810 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2.1611000 0.6401000 0.5300000
0.3578510 0.0000000
0.7595610 0.0000000
0.0000000 1.0000000
O:TZ2P
JG Dunning [5S3P] set with two d exponent (contraction 2, 1)
3
0 1 2
5 3 2
11 6 3
18050.0000000 2660.0000000 585.7000000 160.9000000 51.1600000
17.9000000 17.9000000 6.6390000 2.0770000 0.7736000
0.2558000
0.0007570 0.0000000 0.0000000 0.0000000 0.0000000
0.0060660 0.0000000 0.0000000 0.0000000 0.0000000
0.0327820 0.0000000 0.0000000 0.0000000 0.0000000
0.1326090 0.0000000 0.0000000 0.0000000 0.0000000
0.3968390 0.0000000 0.0000000 0.0000000 0.0000000
0.5425720 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2624900 0.0000000 0.0000000 0.0000000
0.0000000 0.7698280 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
49.8300000 11.4900000 3.6090000 1.3210000 0.4821000
0.1651000
0.0163580 0.0000000 0.0000000
0.1064530 0.0000000 0.0000000
0.3493020 0.0000000 0.0000000
0.6571830 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2.8282000 0.8377000 0.6700000
0.3578510 0.0000000
0.7595610 0.0000000
0.0000000 1.0000000
C:TZ2P
JG DUNNING [5S3P] set with two d exponents (contraction 2, 1)
3
0 1 2
5 3 2
11 6 3
9471.0000000 1398.0000000 307.5000000 84.5400000 26.9100000
9.4090000 9.4090000 3.5000000 1.0680000 0.4002000
0.1351000
0.0007760 0.0000000 0.0000000 0.0000000 0.0000000
0.0062180 0.0000000 0.0000000 0.0000000 0.0000000
0.0335750 0.0000000 0.0000000 0.0000000 0.0000000
0.1342780 0.0000000 0.0000000 0.0000000 0.0000000
0.3936680 0.0000000 0.0000000 0.0000000 0.0000000
0.5441690 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2480750 0.0000000 0.0000000 0.0000000
0.0000000 0.7828440 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
25.3700000 5.7760000 1.7870000 0.6577000 0.2480000
0.0910600
0.0162950 0.0000000 0.0000000
0.1020980 0.0000000 0.0000000
0.3402280 0.0000000 0.0000000
0.6682690 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.3751000 0.4073000 0.3400000
0.3578510 0.0000000
0.7595610 0.0000000
0.0000000 1.0000000
F:TZ2P
JG DUNNING [5S3P] set with two d exponents (not optimized)(contraction 2, 1)
3
0 1 2
5 3 2
11 6 3
23340.0000000 3431.0000000 757.7000000 209.2000000 66.7000000
23.3700000 23.3700000 8.6240000 2.6920000 1.0090000
0.3312000
0.0007570 0.0000000 0.0000000 0.0000000 0.0000000
0.0060810 0.0000000 0.0000000 0.0000000 0.0000000
0.0326360 0.0000000 0.0000000 0.0000000 0.0000000
0.1317040 0.0000000 0.0000000 0.0000000 0.0000000
0.3962400 0.0000000 0.0000000 0.0000000 0.0000000
0.5436720 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2648930 0.0000000 0.0000000 0.0000000
0.0000000 0.7679250 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
65.6600000 15.2200000 4.7880000 1.7320000 0.6206000
0.2070000
0.0160370 0.0000000 0.0000000
0.1056970 0.0000000 0.0000000
0.3502270 0.0000000 0.0000000
0.6581950 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
3.5700000 1.0575000 0.7000000
0.3578510 0.0000000
0.7595610 0.0000000
0.0000000 1.0000000
B:TZ2P
JG DUNNING [5S3P] set with two d exponents (contraction 2, 1)
3
0 1 2
5 3 2
11 6 3
6250.0000000 916.1000000 202.2000000 55.8300000 17.8600000
6.2530000 6.2530000 2.3120000 0.6824000 0.2604000
0.0894000
0.0007980 0.0000000 0.0000000 0.0000000 0.0000000
0.0064100 0.0000000 0.0000000 0.0000000 0.0000000
0.0342990 0.0000000 0.0000000 0.0000000 0.0000000
0.1354870 0.0000000 0.0000000 0.0000000 0.0000000
0.3885320 0.0000000 0.0000000 0.0000000 0.0000000
0.5477580 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2326430 0.0000000 0.0000000 0.0000000
0.0000000 0.7972190 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
15.4600000 3.4830000 1.0660000 0.3928000 0.1503000
0.0572200
0.0168220 0.0000000 0.0000000
0.1008780 0.0000000 0.0000000
0.3368950 0.0000000 0.0000000
0.6723170 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0414000 0.3085000 0.2950000
0.3578510 0.0000000
0.7595610 0.0000000
0.0000000 1.0000000
H:TZ2P
JG DUNNING [5S3P] set with two p exponents (contraction 2, 1)
2
0 1
3 2
5 3
74.6900000 11.2300000 2.5460000 0.7130000 0.2249000
0.0253740 0.0000000 0.0000000
0.1896840 0.0000000 0.0000000
0.8529330 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.2203000 0.2839000 0.2600000
0.3256400 0.0000000
0.7853860 0.0000000
0.0000000 1.0000000
CL:TZ2P
JFS EXTENDED MC (6421) BASIS W/ DIF. D AND STO-2G FIT TO MOST COMPACT D.
3
0 1 2
6 5 2
13 10 2
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F:PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
5
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F:AUG-PVQZ
JFS AUGMENTED DUNNING CORRELATION CONSISTENT BASIS FROM FTP
5
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H:PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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H:PVTZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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H:PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
4
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H:AUG-PVQZ
JFS AUGMENTED DUNNING CORRELATION CONSISTENT BASIS FROM FTP
4
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82.6400000 12.4100000 2.8240000 0.7977000 0.2581000
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O:PVQZgrad
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
12
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H:PVQZgrad
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
7
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B:PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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B:AUG-PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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B:PVTZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
4
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B:PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
5
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C:PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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C:AUG-PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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C:PVTZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
4
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C:PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
5
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C:AUG-PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
5
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N:PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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N:AUG-PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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O:PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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O:AUG-PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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O:PVTZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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O:PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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O:AUG-PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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F:PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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F:AUG-PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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F:PVTZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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F:PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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F:AUG-PVQZ
JFS AUGMENTED DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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H:PVDZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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H:PVTZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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H:PVQZ
JFS DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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H:AUG-PVQZ
JFS AUGMENTED DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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H:PV5Z
JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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B:PV5Z
JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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C:PV5Z
JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
6
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
6
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
6
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S:PV5Z
JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
6
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
6
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
3
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JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
4
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NE:PVQZ
JG DUNNING CORRELATION CONSISTENT BASIS FROM FTP
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.36457100 1.00000000 .00000000 .00000000
.43818500 .00000000 1.00000000 .00000000
.24168000 .00000000 .00000000 1.00000000
6.4710000 2.2130000 .7470000
1.00000000 .00000000 .00000000
.00000000 1.00000000 .00000000
.00000000 .00000000 1.00000000
4.6570000 1.5240000
1.00000000 .00000000
.00000000 1.00000000
2.9830000
1.00000000
------------------------------------------------
THE CORRELATION CONSISTENT BASIS SET FTP LIBRARY
------------------------------------------------
The files in this directory contain the correlation consistent basis
sets for H, He, B-Ne, and Al-Ar broken down by basis set quality (size).
Each file contains extra information useful for benchmarking (note:
spherical harmonic rather than cartesian forms were used).
In publications please use the designations which we have assigned to
each level of basis set; this will minimize confusion. We also identify
the cc-pVDZ, cc-pVTZ, cc-pVQZ, and cc-pV5Z series as the "standard sets"
and refer to the group as cc-pVXZ sets. The series aug-cc-pVDZ,
aug-cc-pVTZ, aug-cc-pVQZ, and aug-cc-pV5Z are the "augmented sets" or
aug-cc-pVXZ sets.
The citations are:
(1) T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
[cc-pVXZ (X=D,T,Q) basis sets for hydrogen and the first row atoms
B-Ne]
(2) R.A. Kendall, T.H. Dunning, Jr., and R.J. Harrison, J. Chem. Phys.
96, 6796 (1992).
[aug-cc-pVXZ (X=D,T,Q) basis sets for H and B-Ne]
(3) D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
[cc-pVXZ and aug-cc-pVXZ (X=D,T,Q) sets for the second row atoms
Al-Ar]
(4) D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr. (unpublished).
[cc-pVXZ (X=D,T,Q) basis sets for helium; cc-pV5Z and aug-cc-pV5Z
basis sets for H, B-Ne, and Al-Ar]
Please report any problems to David Feller (d3e102@pnlg.pnl.gov).
F:qzp
quadruple zeta basis plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 3 2 1 2 1 1
6 3 2 4 2 1 1
48666.4375240 7293.7458716 1659.8356438 469.6475330 152.4514378
53.9733279
.0001949 .0000000 .0000000 .0000000 .0000000 .0000000
.0015118 .0000000 .0000000 .0000000 .0000000 .0000000
.0078828 .0000000 .0000000 .0000000 .0000000 .0000000
.0323527 .0000000 .0000000 .0000000 .0000000 .0000000
.1086657 .0000000 .0000000 .0000000 .0000000 .0000000
.2894814 .0000000 .0000000 .0000000 .0000000 .0000000
20.0175861 7.5598266 1.9766590
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.8000374 .2873812
1.0000000 .0000000
.0000000 1.0000000
140.9874787 33.1536851 10.3567257 3.7179530
.0025094 .0000000 .0000000 .0000000
.0189023 .0000000 .0000000 .0000000
.0818660 .0000000 .0000000 .0000000
.2250231 .0000000 .0000000 .0000000
1.4016765 .5191164
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1822805
1.0000000
1.4000000
1.0000000
F:qz2p
quadruple zeta basis plus double polarization (Ahlrichs)
8
0 0 0 1 1 1 2 2
1 3 2 1 2 1 1 1
6 3 2 4 2 1 1 1
48666.4375240 7293.7458716 1659.8356438 469.6475330 152.4514378
53.9733279
.0001949 .0000000 .0000000 .0000000 .0000000 .0000000
.0015118 .0000000 .0000000 .0000000 .0000000 .0000000
.0078828 .0000000 .0000000 .0000000 .0000000 .0000000
.0323527 .0000000 .0000000 .0000000 .0000000 .0000000
.1086657 .0000000 .0000000 .0000000 .0000000 .0000000
.2894814 .0000000 .0000000 .0000000 .0000000 .0000000
20.0175861 7.5598266 1.9766590
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.8000374 .2873812
1.0000000 .0000000
.0000000 1.0000000
140.9874787 33.1536851 10.3567257 3.7179530
.0025094 .0000000 .0000000 .0000000
.0189023 .0000000 .0000000 .0000000
.0818660 .0000000 .0000000 .0000000
.2250231 .0000000 .0000000 .0000000
1.4016765 .5191164
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1822805
1.0000000
0.81000000
1.0000000
2.420000
1.0000000
F:qz2p1f
quadruple zeta basis plus double polarization plus f-function (Ahlrichs)
9
0 0 0 1 1 1 2 2 3
1 3 2 1 2 1 1 1 1
6 3 2 4 2 1 1 1 1
48666.4375240 7293.7458716 1659.8356438 469.6475330 152.4514378
53.9733279
.0001949 .0000000 .0000000 .0000000 .0000000 .0000000
.0015118 .0000000 .0000000 .0000000 .0000000 .0000000
.0078828 .0000000 .0000000 .0000000 .0000000 .0000000
.0323527 .0000000 .0000000 .0000000 .0000000 .0000000
.1086657 .0000000 .0000000 .0000000 .0000000 .0000000
.2894814 .0000000 .0000000 .0000000 .0000000 .0000000
20.0175861 7.5598266 1.9766590
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.8000374 .2873812
1.0000000 .0000000
.0000000 1.0000000
140.9874787 33.1536851 10.3567257 3.7179530
.0025094 .0000000 .0000000 .0000000
.0189023 .0000000 .0000000 .0000000
.0818660 .0000000 .0000000 .0000000
.2250231 .0000000 .0000000 .0000000
1.4016765 .5191164
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1822805
1.0000000
0.81000000
1.0000000
2.420000
1.0000000
1.917
1.0000000
H:dz
double zeta (4s primitive set) (Ahlrichs basis)
1
0
2
4
13.0107010 1.9622572 .4445380 .1219496
.0196822 .0000000
.1379652 .0000000
.4783193 .0000000
.0000000 1.0000000
H:dzp
double zeta (4s primitive set) plus polarization (Ahlrichs basis)
2
0 1
2 1
4 1
13.0107010 1.9622572 .4445380 .1219496
.0196822 .0000000
.1379652 .0000000
.4783193 .0000000
.0000000 1.0000000
.8000000
1.0000000
H:tzplarge
triple zeta (6s primitive set) plus polarization (Ahlrichs basis)
3
0 0 1
1 2 1
4 2 1
82.9215680 12.4523920 2.8330483 .8000088
.0019976 .0000000 .0000000
.0152814 .0000000 .0000000
.0753053 .0000000 .0000000
.2563241 .0000000 .0000000
.2585944 .0899689
.4976256 .0000000
.0000000 .2967690
.8000000
1.0000000
H:tz2plarge
triple zeta (6s primitive set) plus double polarization (Ahlrichs basis)
4
0 0 1 1
1 2 1 1
4 2 1 1
82.9215680 12.4523920 2.8330483 .8000088
.0019976 .0000000 .0000000
.0152814 .0000000 .0000000
.0753053 .0000000 .0000000
.2563241 .0000000 .0000000
.2585944 .0899689
.4976256 .0000000
.0000000 .2967690
.4600000
1.0000000
1.39000000
1.0000000
H:tzp
triple zeta plus polariation (Ahlrichs)
3
0 0 1
1 2 1
3 2 1
34.0613410 5.1235746 1.1646626
.0060252 .0000000 .0000000
.0450211 .0000000 .0000000
.2018973 .0000000 .0000000
.3272304 .1030724
1.0000000 .0000000
.0000000 1.0000000
.80000000
1.0000000
H:TZP2
5s Huzinaga in Dunning contraction, corr.cons. d-Exp. C. Heinemann
3
0 0 1
1 2 1
3 2 1
33.6400000 5.0580000 1.1470000
.0253740 .0000000 .0000000
.1896840 .0000000 .0000000
.8529330 .0000000 .0000000
.3211000 .1013000
1.0000000 .0000000
.0000000 1.0000000
.72700000
1.0000000
H:tz2p
triple zeta plus double polariation (Ahlrichs)
4
0 0 1 1
1 2 1 1
3 2 1 1
34.0613410 5.1235746 1.1646626
.0060252 .0000000 .0000000
.0450211 .0000000 .0000000
.2018973 .0000000 .0000000
.3272304 .1030724
1.0000000 .0000000
.0000000 1.0000000
.4600000
1.0000000
1.39000000
1.0000000
H:qzp
quadruple zeta (7s primitive set) plus polarization (Ahlrichs basis)
4
0 0 0 1
1 2 1 1
4 2 1 1
190.69169 28.605532 6.5095943 1.8412455
.0007082
.0054679
.0279666
.10764538
.59853725 .21397624
.2988971 .0000000
.0000000 .4740680
.080316286
1.000000
.8000000
1.0000000
H:qz2p
quadruple zeta (7s primitive set) plus double polarization (Ahlrichs basis)
5
0 0 0 1 1
1 2 1 1 1
4 2 1 1 1
190.69169 28.605532 6.5095943 1.8412455
.0007082
.0054679
.0279666
.10764538
.59853725 .21397624
.2988971 .0000000
.0000000 .4740680
.080316286
1.000000
.4600000
1.0000000
1.39000000
1.0000000
C:qzp
quadruple zeta plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 3 2 1 2 1 1
6 3 2 4 2 1 1
19841.3209220 2973.8160397 676.7627346 191.5065286 62.1831346
22.0160682
.0002047 .0000000 .0000000 .0000000 .0000000 .0000000
.0015876 .0000000 .0000000 .0000000 .0000000 .0000000
.0082676 .0000000 .0000000 .0000000 .0000000 .0000000
.0337758 .0000000 .0000000 .0000000 .0000000 .0000000
.1118539 .0000000 .0000000 .0000000 .0000000 .0000000
.2892470 .0000000 .0000000 .0000000 .0000000 .0000000
8.1594761 3.0814906 .7549394
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.3154547 .1184049
1.0000000 .0000000
.0000000 1.0000000
61.6429464 14.4467636 4.4418117 1.5716359
.0020797 .0000000 .0000000 .0000000
.0152082 .0000000 .0000000 .0000000
.0652104 .0000000 .0000000 .0000000
.1944082 .0000000 .0000000 .0000000
.5978321 .2301392
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0866295
1.0000000
.8000000
1.0000000
C:qz2p
quadruple zeta plus double polarization (Ahlrichs)
8
0 0 0 1 1 1 2 2
1 3 2 1 2 1 1 1
6 3 2 4 2 1 1 1
19841.3209220 2973.8160397 676.7627346 191.5065286 62.1831346
22.0160682
.0002047 .0000000 .0000000 .0000000 .0000000 .0000000
.0015876 .0000000 .0000000 .0000000 .0000000 .0000000
.0082676 .0000000 .0000000 .0000000 .0000000 .0000000
.0337758 .0000000 .0000000 .0000000 .0000000 .0000000
.1118539 .0000000 .0000000 .0000000 .0000000 .0000000
.2892470 .0000000 .0000000 .0000000 .0000000 .0000000
8.1594761 3.0814906 .7549394
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.3154547 .1184049
1.0000000 .0000000
.0000000 1.0000000
61.6429464 14.4467636 4.4418117 1.5716359
.0020797 .0000000 .0000000 .0000000
.0152082 .0000000 .0000000 .0000000
.0652104 .0000000 .0000000 .0000000
.1944082 .0000000 .0000000 .0000000
.5978321 .2301392
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0866295
1.0000000
.4600000
1.0000000
1.390000
1.0000000
C:qz2p1f
quadruple zeta plus double polarization plus f-function (Ahlrichs)
9
0 0 0 1 1 1 2 2 3
1 3 2 1 2 1 1 1 1
6 3 2 4 2 1 1 1 1
19841.3209220 2973.8160397 676.7627346 191.5065286 62.1831346
22.0160682
.0002047 .0000000 .0000000 .0000000 .0000000 .0000000
.0015876 .0000000 .0000000 .0000000 .0000000 .0000000
.0082676 .0000000 .0000000 .0000000 .0000000 .0000000
.0337758 .0000000 .0000000 .0000000 .0000000 .0000000
.1118539 .0000000 .0000000 .0000000 .0000000 .0000000
.2892470 .0000000 .0000000 .0000000 .0000000 .0000000
8.1594761 3.0814906 .7549394
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.3154547 .1184049
1.0000000 .0000000
.0000000 1.0000000
61.6429464 14.4467636 4.4418117 1.5716359
.0020797 .0000000 .0000000 .0000000
.0152082 .0000000 .0000000 .0000000
.0652104 .0000000 .0000000 .0000000
.1944082 .0000000 .0000000 .0000000
.5978321 .2301392
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0866295
1.0000000
.4600000
1.0000000
1.390000
1.0000000
0.761
1.0000000
O:qzp
quadruple zeta basis plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 3 2 1 2 1 1
6 3 2 4 2 1 1
37657.2639730 5643.8432204 1284.3737405 363.4205887 117.9803749
41.7723582
.0001994 .0000000 .0000000 .0000000 .0000000 .0000000
.0015468 .0000000 .0000000 .0000000 .0000000 .0000000
.0080625 .0000000 .0000000 .0000000 .0000000 .0000000
.0330540 .0000000 .0000000 .0000000 .0000000 .0000000
.1106446 .0000000 .0000000 .0000000 .0000000 .0000000
.2926286 .0000000 .0000000 .0000000 .0000000 .0000000
15.4910030 5.8508423 1.5086021
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.6150142 .2232660
1.0000000 .0000000
.0000000 1.0000000
111.5260688 26.2045975 8.1549874 2.9191674
.0023838 .0000000 .0000000 .0000000
.0178364 .0000000 .0000000 .0000000
.0772155 .0000000 .0000000 .0000000
.2170471 .0000000 .0000000 .0000000
1.1041777 .4135157
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1481284
1.0000000
1.20
1.0000000
O:qz2p
quadruple zeta basis plus double polarization (Ahlrichs)
8
0 0 0 1 1 1 2 2
1 3 2 1 2 1 1 1
6 3 2 4 2 1 1 1
37657.2639730 5643.8432204 1284.3737405 363.4205887 117.9803749
41.7723582
.0001994 .0000000 .0000000 .0000000 .0000000 .0000000
.0015468 .0000000 .0000000 .0000000 .0000000 .0000000
.0080625 .0000000 .0000000 .0000000 .0000000 .0000000
.0330540 .0000000 .0000000 .0000000 .0000000 .0000000
.1106446 .0000000 .0000000 .0000000 .0000000 .0000000
.2926286 .0000000 .0000000 .0000000 .0000000 .0000000
15.4910030 5.8508423 1.5086021
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.6150142 .2232660
1.0000000 .0000000
.0000000 1.0000000
111.5260688 26.2045975 8.1549874 2.9191674
.0023838 .0000000 .0000000 .0000000
.0178364 .0000000 .0000000 .0000000
.0772155 .0000000 .0000000 .0000000
.2170471 .0000000 .0000000 .0000000
1.1041777 .4135157
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1481284
1.0000000
0.69
1.0000000
2.08
1.0000000
O:qz2p1f
quadruple zeta basis plus double polarization plus f-function (Ahlrichs)
9
0 0 0 1 1 1 2 2 3
1 3 2 1 2 1 1 1 1
6 3 2 4 2 1 1 1 1
37657.2639730 5643.8432204 1284.3737405 363.4205887 117.9803749
41.7723582
.0001994 .0000000 .0000000 .0000000 .0000000 .0000000
.0015468 .0000000 .0000000 .0000000 .0000000 .0000000
.0080625 .0000000 .0000000 .0000000 .0000000 .0000000
.0330540 .0000000 .0000000 .0000000 .0000000 .0000000
.1106446 .0000000 .0000000 .0000000 .0000000 .0000000
.2926286 .0000000 .0000000 .0000000 .0000000 .0000000
15.4910030 5.8508423 1.5086021
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.6150142 .2232660
1.0000000 .0000000
.0000000 1.0000000
111.5260688 26.2045975 8.1549874 2.9191674
.0023838 .0000000 .0000000 .0000000
.0178364 .0000000 .0000000 .0000000
.0772155 .0000000 .0000000 .0000000
.2170471 .0000000 .0000000 .0000000
1.1041777 .4135157
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1481284
1.0000000
0.69
1.0000000
2.08
1.0000000
1.428
1.0000000
N:qzp
quadruple zeta basis plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 3 2 1 2 1 1
6 3 2 4 2 1 1
28016.0879410 4198.9694872 955.5674608 270.3897528 87.7881067
31.0844836
-.0002032 .0000000 .0000000 .0000000 .0000000 .0000000
-.0015766 .0000000 .0000000 .0000000 .0000000 .0000000
-.0082144 .0000000 .0000000 .0000000 .0000000 .0000000
-.0336263 .0000000 .0000000 .0000000 .0000000 .0000000
-.1120384 .0000000 .0000000 .0000000 .0000000 .0000000
-.2934018 .0000000 .0000000 .0000000 .0000000 .0000000
11.5261308 4.3535264 1.0998464
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.4520922 .1664250
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
87.2096736 20.4806984 6.3467619 2.2622506
-.0021633 .0000000 .0000000 .0000000
-.0160828 .0000000 .0000000 .0000000
-.0695980 .0000000 .0000000 .0000000
-.2031843 .0000000 .0000000 .0000000
.8615698 .3297095
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1220987
1.0000000 .0000000 .0000000
1.00000
1.0000000 .0000000 .0000000
N:qz2p
quadruple zeta basis plus double polarization (Ahlrichs)
8
0 0 0 1 1 1 2 2
1 3 2 1 2 1 1 1
6 3 2 4 2 1 1 1
28016.0879410 4198.9694872 955.5674608 270.3897528 87.7881067
31.0844836
-.0002032 .0000000 .0000000 .0000000 .0000000 .0000000
-.0015766 .0000000 .0000000 .0000000 .0000000 .0000000
-.0082144 .0000000 .0000000 .0000000 .0000000 .0000000
-.0336263 .0000000 .0000000 .0000000 .0000000 .0000000
-.1120384 .0000000 .0000000 .0000000 .0000000 .0000000
-.2934018 .0000000 .0000000 .0000000 .0000000 .0000000
11.5261308 4.3535264 1.0998464
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.4520922 .1664250
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
87.2096736 20.4806984 6.3467619 2.2622506
-.0021633 .0000000 .0000000 .0000000
-.0160828 .0000000 .0000000 .0000000
-.0695980 .0000000 .0000000 .0000000
-.2031843 .0000000 .0000000 .0000000
.8615698 .3297095
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1220987
1.0000000 .0000000 .0000000
.5800000
1.0000000 .0000000 .0000000
1.730000
1.0000000 .0000000 .0000000
N:qz2p1f
quadruple zeta basis plus double polarization plus f-function (Ahlrichs)
9
0 0 0 1 1 1 2 2 3
1 3 2 1 2 1 1 1 1
6 3 2 4 2 1 1 1 1
28016.0879410 4198.9694872 955.5674608 270.3897528 87.7881067
31.0844836
-.0002032 .0000000 .0000000 .0000000 .0000000 .0000000
-.0015766 .0000000 .0000000 .0000000 .0000000 .0000000
-.0082144 .0000000 .0000000 .0000000 .0000000 .0000000
-.0336263 .0000000 .0000000 .0000000 .0000000 .0000000
-.1120384 .0000000 .0000000 .0000000 .0000000 .0000000
-.2934018 .0000000 .0000000 .0000000 .0000000 .0000000
11.5261308 4.3535264 1.0998464
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.4520922 .1664250
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
87.2096736 20.4806984 6.3467619 2.2622506
-.0021633 .0000000 .0000000 .0000000
-.0160828 .0000000 .0000000 .0000000
-.0695980 .0000000 .0000000 .0000000
-.2031843 .0000000 .0000000 .0000000
.8615698 .3297095
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1220987
1.0000000 .0000000 .0000000
.5800000
1.0000000 .0000000 .0000000
1.730000
1.0000000 .0000000 .0000000
1.093
1.0000000
F:svp
split valence (7s4p primitive set) plus polarization (Ahlrichs basis)
5
0 0 1 1 2
1 2 1 1 1
5 2 3 1 1
2894.8325990 435.4193912 98.8433289 27.4851980 8.5405498
-.0053408 .0000000 .0000000
-.0399043 .0000000 .0000000
-.1791277 .0000000 .0000000
-.4675809 .0000000 .0000000
-.4465313 .0000000 .0000000
1.0654578 .3324735
1.0000000 .0000000
.0000000 1.0000000
22.6966339 4.9872339 1.3491614
-.0452129 .0000000
-.2375432 .0000000
-.5128735 .0000000
.3482988
1.0000000
1.4000000
1.0000000
F:dzp
double zeta (8s4p primitive set) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 1 1 1 1
5 2 1 3 1 1
8709.5462000 1307.4134000 297.3644100 83.6021540 26.3851210
.0013936 .0000000 .0000000 .0000000
.0106951 .0000000 .0000000 .0000000
.0533893 .0000000 .0000000 .0000000
.1911248 .0000000 .0000000 .0000000
.4498754 .0000000 .0000000 .0000000
8.6499174 1.5043291
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.4340840
1.0000000
22.6659940 4.9760341 1.3476543
.0340289 .0000000
.1786532 .0000000
.3849732 .0000000
.3477517
1.0000000
1.4000000
1.0000000
F:tzp
triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 2 1 2 1
5 2 2 3 2 1
16378.8420000 2456.8546000 559.1418100 158.1646300 51.2920080
.0006747 .0000000 .0000000 .0000000 .0000000
.0052103 .0000000 .0000000 .0000000 .0000000
.0266445 .0000000 .0000000 .0000000 .0000000
.1023807 .0000000 .0000000 .0000000 .0000000
.2865705 .0000000 .0000000 .0000000 .0000000
18.1781040 6.7441248
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
1.3187418 .3912535
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
43.9110350 9.9304240 2.9313662
.0166481 .0000000 .0000000
.1044260 .0000000 .0000000
.3170288 .0000000 .0000000
.9143472 .2678416
1.0000000 .0000000
.0000000 1.0000000
1.4000000
1.0000000
F:tz2p
triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis)
7
0 0 0 1 1 2 2
1 2 2 1 2 1 1
5 2 2 3 2 1 1
16378.8420000 2456.8546000 559.1418100 158.1646300 51.2920080
.0006747 .0000000 .0000000 .0000000 .0000000
.0052103 .0000000 .0000000 .0000000 .0000000
.0266445 .0000000 .0000000 .0000000 .0000000
.1023807 .0000000 .0000000 .0000000 .0000000
.2865705 .0000000 .0000000 .0000000 .0000000
18.1781040 6.7441248
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
1.3187418 .3912535
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
43.9110350 9.9304240 2.9313662
.0166481 .0000000 .0000000
.1044260 .0000000 .0000000
.3170288 .0000000 .0000000
.9143472 .2678416
1.0000000 .0000000
.0000000 1.0000000
0.81000000
1.0000000
2.420000
1.0000000
F:tzplarge
triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis)
7
0 0 0 0 1 1 2
1 2 2 1 1 2 1
5 2 2 1 4 2 1
20450.4890000 3066.9547000 697.9100300 197.2702000 63.7283430
.0005110 .0000000 .0000000 .0000000 .0000000 .0000000
.0039519 .0000000 .0000000 .0000000 .0000000 .0000000
.0203346 .0000000 .0000000 .0000000 .0000000 .0000000
.0798765 .0000000 .0000000 .0000000 .0000000 .0000000
.2377560 .0000000 .0000000 .0000000 .0000000 .0000000
22.3218090 8.1557609
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
2.2114295 .8903857
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.3069660
1.0000000 .0000000 .0000000 .0000000 .0000000
80.2180200 18.5872810 5.6844581 1.9512781
.0063744 .0000000 .0000000
.0443602 .0000000 .0000000
.1688004 .0000000 .0000000
.3616298 .0000000 .0000000
.6702411 .2168225
1.0000000 .0000000
.0000000 1.0000000
1.4000000
1.0000000
O:svp
split valence (7s4p primitive set) plus polarization (Ahlrichs basis)
5
0 0 1 1 2
1 2 1 1 1
5 2 3 1 1
2266.1767785 340.8701019 77.3631352 21.4796449 6.6589433
-.0053432 .0000000 .0000000
-.0398900 .0000000 .0000000
-.1785391 .0000000 .0000000
-.4642768 .0000000 .0000000
-.4430975 .0000000 .0000000
.8097598 .2553077
1.0000000 .0000000
.0000000 1.0000000
17.7215043 3.8635505 1.0480921
.0433946 .0000000
.2309412 .0000000
.5137531 .0000000
.2764154
1.0000000
1.200000
1.0000000
O:dzp
double zeta (8s4p primitive set) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 1 1 1 1
5 2 1 3 1 1
6773.3747000 1016.7970000 231.2673800 65.0084540 20.4998080
.0017266 .0000000 .0000000 .0000000
.0132465 .0000000 .0000000 .0000000
.0660262 .0000000 .0000000 .0000000
.2352836 .0000000 .0000000 .0000000
.5497624 .0000000 .0000000 .0000000
6.7160664 1.1471572
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.3342325
1.0000000
17.6942640 3.8536027 1.0467465
.0435902 .0000000
.2317809 .0000000
.5145597 .0000000
.2758604
1.0000000
1.200000
1.0000000
O:tzp
triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 2 1 2 1
5 2 2 3 2 1
12893.5910000 1934.0944000 440.1727200 124.5025600 40.3489920
.0006893 .0000000 .0000000 .0000000 .0000000
.0053219 .0000000 .0000000 .0000000 .0000000
.0272050 .0000000 .0000000 .0000000 .0000000
.1044029 .0000000 .0000000 .0000000 .0000000
.2916734 .0000000 .0000000 .0000000 .0000000
14.2720490 5.2801975
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
1.0132723 .3028981
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
34.4965250 7.7566556 2.2820825
.0159181 .0000000 .0000000
.0997476 .0000000 .0000000
.3104920 .0000000 .0000000
.7169287 .2146206
1.0000000 .0000000
.0000000 1.0000000
1.200000
1.0000000
O:tz2p
triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis)
7
0 0 0 1 1 2 2
1 2 2 1 2 1 1
5 2 2 3 2 1 1
12893.5910000 1934.0944000 440.1727200 124.5025600 40.3489920
.0006893 .0000000 .0000000 .0000000 .0000000
.0053219 .0000000 .0000000 .0000000 .0000000
.0272050 .0000000 .0000000 .0000000 .0000000
.1044029 .0000000 .0000000 .0000000 .0000000
.2916734 .0000000 .0000000 .0000000 .0000000
14.2720490 5.2801975
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
1.0132723 .3028981
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
34.4965250 7.7566556 2.2820825
.0159181 .0000000 .0000000
.0997476 .0000000 .0000000
.3104920 .0000000 .0000000
.7169287 .2146206
1.0000000 .0000000
.0000000 1.0000000
0.69
1.0000000
2.08
1.0000000
O:tzplarge
triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis)
7
0 0 0 0 1 1 2 1
1 2 2 1 1 2 1
5 2 2 1 4 2 1
15902.6474590 2384.9537829 542.7195718 153.4040787 49.5457161
.0005150 .0000000 .0000000 .0000000 .0000000 .0000000
.0039820 .0000000 .0000000 .0000000 .0000000 .0000000
.0204770 .0000000 .0000000 .0000000 .0000000 .0000000
.0802624 .0000000 .0000000 .0000000 .0000000 .0000000
.2376684 .0000000 .0000000 .0000000 .0000000 .0000000
17.3396499 6.3303355
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.6995882 .6895449
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.2393603
1.0000000 .0000000 .0000000 .0000000 .0000000
63.2705240 14.6233123 4.4489518 1.5281513
.0060709 .0000000 .0000000
.0419477 .0000000 .0000000
.1615688 .0000000 .0000000
.3568278 .0000000 .0000000
.5299732 .1750945
1.0000000 .0000000
.0000000 1.0000000
1.200000
1.0000000
N:svp
split valence (7s4p primitive set) plus polarization (Ahlrichs basis)
5
0 0 1 1 2
1 2 1 1 1
5 2 3 1 1
1712.8415853 257.6481268 58.4582459 16.1983679 5.0052601
-.0053934 .0000000 .0000000
-.0402216 .0000000 .0000000
-.1793114 .0000000 .0000000
-.4637632 .0000000 .0000000
-.4417142 .0000000 .0000000
.5873186 .1876459
1.0000000 .0000000
.0000000 1.0000000
13.5714702 2.9257373 .7992775
-.0400724 .0000000
-.2180705 .0000000
-.5129447 .0000000
.2195435
1.0000000
1.200000
1.0000000
N:dzp
double zeta (8s4p primitive set) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 1 1 1 1
5 2 1 3 1 1
5071.9892000 761.4179100 173.1841800 48.6703900 15.3314480
.0017067 .0000000 .0000000 .0000000
.0130877 .0000000 .0000000 .0000000
.0650983 .0000000 .0000000 .0000000
.2305160 .0000000 .0000000 .0000000
.5330047 .0000000 .0000000 .0000000
5.0186710 .8355477
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.2462681
1.0000000 .0000000 .0000000
13.5507220 2.9178682 .7983125
.0406308 .0000000
.2208580 .0000000
.5186014 .0000000
.2190013
1.0000000
1.000000
1.0000000
N:tzp
triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 2 1 2 1
5 2 2 3 2 1
9810.2727000 1471.5960000 334.9146600 94.7199660 30.6694460
.0006755 .0000000 .0000000 .0000000 .0000000
.0052154 .0000000 .0000000 .0000000 .0000000
.0266464 .0000000 .0000000 .0000000 .0000000
.1020819 .0000000 .0000000 .0000000 .0000000
.2843982 .0000000 .0000000 .0000000 .0000000
10.8195540 3.9873030
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.7448334 .2247018
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
26.6716420 5.9564688 1.7441906
.0146417 .0000000 .0000000
.0916834 .0000000 .0000000
.2984215 .0000000 .0000000
.5563397 .1731605
1.0000000 .0000000
.0000000 1.0000000
1.000000
1.0000000
N:tz2p
triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis)
7
0 0 0 1 1 2 2
1 2 2 1 2 1 1
5 2 2 3 2 1 1
9810.2727000 1471.5960000 334.9146600 94.7199660 30.6694460
.0006755 .0000000 .0000000 .0000000 .0000000
.0052154 .0000000 .0000000 .0000000 .0000000
.0266464 .0000000 .0000000 .0000000 .0000000
.1020819 .0000000 .0000000 .0000000 .0000000
.2843982 .0000000 .0000000 .0000000 .0000000
10.8195540 3.9873030
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.7448334 .2247018
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
26.6716420 5.9564688 1.7441906
.0146417 .0000000 .0000000
.0916834 .0000000 .0000000
.2984215 .0000000 .0000000
.5563397 .1731605
1.0000000 .0000000
.0000000 1.0000000
.5800000
1.0000000 .0000000 .0000000
1.730000
1.0000000 .0000000 .0000000
N:tzplarge
triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis)
7
0 0 0 0 1 1 2
1 2 2 1 1 2 1
5 2 2 1 4 2 1
11913.4167560 1786.7213834 406.5901283 114.9252506 37.1058834
-.0005230 .0000000 .0000000 .0000000 .0000000 .0000000
-.0040428 .0000000 .0000000 .0000000 .0000000 .0000000
-.0207727 .0000000 .0000000 .0000000 .0000000 .0000000
-.0811831 .0000000 .0000000 .0000000 .0000000 .0000000
-.2387150 .0000000 .0000000 .0000000 .0000000 .0000000
12.9716762 4.7302291
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.2525184 .5126007
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1793971
1.0000000 .0000000 .0000000 .0000000 .0000000
49.2187584 11.3489353 3.4285088 1.1799513
.0055527 .0000000 .0000000
.0380546 .0000000 .0000000
.1494141 .0000000 .0000000
.3489819 .0000000 .0000000
.4172612 .1429513
1.0000000 .0000000
.0000000 1.0000000
1.000000
1.0000000
C:svp
split-valence plus polarization (Ahlrichs basis)
5
0 0 1 1 2
1 2 1 1 1
5 2 3 1 1
1238.4016938 186.2900499 42.2511763 11.6765579 3.5930506
.0054569 .0000000 .0000000
.0406384 .0000000 .0000000
.1802559 .0000000 .0000000
.4631512 .0000000 .0000000
.4408717 .0000000 .0000000
.4024515 .1309018
1.0000000 .0000000
.0000000 1.0000000
9.4680971 2.0103545 .5477100
.0383879 .0000000
.2111703 .0000000
.5132817 .0000000
.1526861
1.0000000
.800000
1.0000000
C:dzp
double zeta plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 1 1 1 1
5 2 1 3 1 1
3623.8613000 544.0462100 123.7433800 34.7632090 10.9333330
.0016339 .0000000 .0000000 .0000000
.0125217 .0000000 .0000000 .0000000
.0621139 .0000000 .0000000 .0000000
.2181773 .0000000 .0000000 .0000000
.4980043 .0000000 .0000000 .0000000
3.5744765 .5748325
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1730364
1.0000000
9.4432819 2.0017986 .5462972
.0378955 .0000000
.2081818 .0000000
.5047417 .0000000
.1520268
1.0000000
.8000000
1.0000000
C:tzp
triple zeta (9s5p primitive set) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 2 1 2 1
5 2 2 3 2 1
7156.1744000 1073.4735000 244.3065600 69.0834620 22.3409630
.0006699 .0000000 .0000000 .0000000 .0000000
.0051710 .0000000 .0000000 .0000000 .0000000
.0264024 .0000000 .0000000 .0000000 .0000000
.1009319 .0000000 .0000000 .0000000 .0000000
.2802866 .0000000 .0000000 .0000000 .0000000
7.8524164 2.8791374
1.0000000 .0000000 .0000000 .0000000
0.0000000 1.0000000 .0000000 .0000000
.5194815 .1593198
1.0000000 .0000000 .0000000 .0000000
0.0000000 1.0000000 .0000000 .0000000
18.7360050 4.1363791 1.2005194
.0140064 .0000000 .0000000
.0868683 .0000000 .0000000
.2899842 .0000000 .0000000
.3834848 .1212946
1.0000000 .0000000
.0000000 1.0000000
.8000000
1.0000000
C:tz2p
triple zeta (9s5p primitive set) plus double polarization (Ahlrichs basis)
7
0 0 0 1 1 2 2
1 2 2 1 2 1 1
5 2 2 3 2 1 1
7156.1744000 1073.4735000 244.3065600 69.0834620 22.3409630
.0006699 .0000000 .0000000 .0000000 .0000000
.0051710 .0000000 .0000000 .0000000 .0000000
.0264024 .0000000 .0000000 .0000000 .0000000
.1009319 .0000000 .0000000 .0000000 .0000000
.2802866 .0000000 .0000000 .0000000 .0000000
7.8524164 2.8791374
1.0000000 .0000000 .0000000 .0000000
0.0000000 1.0000000 .0000000 .0000000
.5194815 .1593198
1.0000000 .0000000 .0000000 .0000000
0.0000000 1.0000000 .0000000 .0000000
18.7360050 4.1363791 1.2005194
.0140064 .0000000 .0000000
.0868683 .0000000 .0000000
.2899842 .0000000 .0000000
.3834848 .1212946
1.0000000 .0000000
.0000000 1.0000000
.4600000
1.0000000
1.390000
1.0000000
C:tzplarge
triple zeta (10s6p primitive set) plus polarization (Ahlrichs basis)
7
0 0 0 0 1 1 2
1 2 2 1 1 2 1
5 2 2 1 4 2 1
8506.0384000 1275.7329000 290.3118700 82.0562000 26.4796410
.0005337 .0000000 .0000000 .0000000 .0000000 .0000000
.0041250 .0000000 .0000000 .0000000 .0000000 .0000000
.0211713 .0000000 .0000000 .0000000 .0000000 .0000000
.0824179 .0000000 .0000000 .0000000 .0000000 .0000000
.2401286 .0000000 .0000000 .0000000 .0000000 .0000000
9.2414585 3.3643530
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.8717416 .3635235
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1287313
1.0000000 .0000000 .0000000 .0000000 .0000000
34.7094960 7.9590883 2.3786972 .8154006
.0053301 .0000000 .0000000
.0358658 .0000000 .0000000
.1420030 .0000000 .0000000
.3420311 .0000000 .0000000
.2895378 .1008475
1.0000000 .0000000
.0000000 1.0000000
.8000000
1.0000000
SI:svp
split-valence plus polarization (AHlrichs)
6
0 0 0 1 1 2
1 1 2 1 2 1
5 3 2 5 2 1
6903.7118686 1038.4346419 235.8758148 66.0693852 20.2479458
.0013374 .0000000 .0000000 .0000000
.0099967 .0000000 .0000000 .0000000
.0449102 .0000000 .0000000 .0000000
.1146364 .0000000 .0000000 .0000000
.1028006 .0000000 .0000000 .0000000
34.3534817 3.6370788 1.4002049
.0708373 .0000000 .0000000
-.4302884 .0000000 .0000000
-.4138277 .0000000 .0000000
.2048441 .0779941
1.0000000 .0000000
.0000000 1.0000000
179.8390737 41.9072588 12.9552944 4.4383267 1.5462248
.0061917 .0000000 .0000000
.0433994 .0000000 .0000000
.1563202 .0000000 .0000000
.2942000 .0000000 .0000000
.2353682 .0000000 .0000000
.3560761 .1000851
1.0000000 .0000000
.0000000 1.0000000
.4000000
1.0000000
SI:dzp
double zeta plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 2 3 1 2 1 1
5 3 3 4 2 1 1
37778.3210000 5667.2439000 1290.0636000 365.6640500 119.9406500
.0006138 .0000000 .0000000 .0000000 .0000000 .0000000
.0047391 .0000000 .0000000 .0000000 .0000000 .0000000
.0242091 .0000000 .0000000 .0000000 .0000000 .0000000
.0924229 .0000000 .0000000 .0000000 .0000000 .0000000
.2515488 .0000000 .0000000 .0000000 .0000000 .0000000
43.8630830 17.0325370 3.8907716
.4530613 .0000000 .0000000 .0000000 .0000000
.2995575 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.4469558 .2553206 .0933278
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
178.3497700 41.5494270 12.8429440 4.3972841
.0102502 .0000000 .0000000 .0000000
.0717473 .0000000 .0000000 .0000000
.2574645 .0000000 .0000000 .0000000
.4821428 .0000000 .0000000 .0000000
1.5311894 .3444352
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0978095
1.0000000
.4000000
1.0000000
SI:tzp
triple zeta plus polarization (Ahlrichs)
8
0 0 0 0 1 1 1 2
1 2 2 2 1 2 2 1
5 3 2 2 5 2 2 1
79079.4340000 11855.0100000 2697.7051000 762.8722700 247.2845500
.0002643 .0000000 .0000000 .0000000 .0000000 .0000000
.0020485 .0000000 .0000000 .0000000 .0000000 .0000000
.0106372 .0000000 .0000000 .0000000 .0000000 .0000000
.0430825 .0000000 .0000000 .0000000 .0000000 .0000000
.1389828 .0000000 .0000000 .0000000 .0000000 .0000000
87.9312400 33.8232840 13.8681080
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 .4407154 .0000000 .0000000 .0000000
.0000000 .2009116 .0000000 .0000000 .0000000
3.9920017 1.4659925
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.2527109 .0924917
1.0000000
.0000000 1.0000000
483.0235200 114.2508100 36.3877860 13.4117040 5.2884033
.0019162 .0000000 .0000000 .0000000 .0000000
.0153098 .0000000 .0000000 .0000000 .0000000
.0710944 .0000000 .0000000 .0000000 .0000000
.2124324 .0000000 .0000000 .0000000 .0000000
.3897630 .0000000 .0000000 .0000000 .0000000
2.1374219 .8646846
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2548986 .0793970
1.0000000 .0000000
.0000000 1.0000000
.4000000
1.0000000
SI:tz2p
triple zeta plus double polarization (Ahlrichs)
9
0 0 0 0 1 1 1 2 2
1 2 2 2 1 2 2 1 1
5 3 2 2 5 2 2 1 1
79079.4340000 11855.0100000 2697.7051000 762.8722700 247.2845500
.0002643 .0000000 .0000000 .0000000 .0000000 .0000000
.0020485 .0000000 .0000000 .0000000 .0000000 .0000000
.0106372 .0000000 .0000000 .0000000 .0000000 .0000000
.0430825 .0000000 .0000000 .0000000 .0000000 .0000000
.1389828 .0000000 .0000000 .0000000 .0000000 .0000000
87.9312400 33.8232840 13.8681080
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 .4407154 .0000000 .0000000 .0000000
.0000000 .2009116 .0000000 .0000000 .0000000
3.9920017 1.4659925
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.2527109 .0924917
1.0000000
.0000000 1.0000000
483.0235200 114.2508100 36.3877860 13.4117040 5.2884033
.0019162 .0000000 .0000000 .0000000 .0000000
.0153098 .0000000 .0000000 .0000000 .0000000
.0710944 .0000000 .0000000 .0000000 .0000000
.2124324 .0000000 .0000000 .0000000 .0000000
.3897630 .0000000 .0000000 .0000000 .0000000
2.1374219 .8646846
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2548986 .0793970
1.0000000 .0000000
.0000000 1.0000000
.230000
1.0000000
.690000
1.0000000
SI:tzplarge
triple zeta basis plus polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 1 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 5 2 2 1 1
192992.1830500 28916.4440720 6580.3497001 1862.0084303 604.5761403
214.6123034
-.0001551 .0000000 .0000000 .0000000 .0000000 .0000000
-.0012043 .0000000 .0000000 .0000000 .0000000 .0000000
-.0063036 .0000000 .0000000 .0000000 .0000000 .0000000
-.0262221 .0000000 .0000000 .0000000 .0000000 .0000000
-.0916377 .0000000 .0000000 .0000000 .0000000 .0000000
-.2683255 .0000000 .0000000 .0000000 .0000000 .0000000
80.6285118 31.9121207
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
13.2312183 4.0288680
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
1.4738464 .2516929
1.0000000
.0000000 1.0000000 .0000000 .0000000 .0000000 .0000000
.0923132
1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000
687.4445519 162.8608198 52.2344443 19.4368809 7.8437482
.0011004 .0000000 .0000000 .0000000 .0000000 .0000000
.0090764 .0000000 .0000000 .0000000 .0000000 .0000000
.0444483 .0000000 .0000000 .0000000 .0000000 .0000000
.1478690 .0000000 .0000000 .0000000 .0000000 .0000000
.3220419 .0000000 .0000000 .0000000 .0000000 .0000000
3.2535699 1.3503974
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.4632678 .1747375
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0627565
1.0000000
.4000000
1.0000000
SI:tz2plarge
triple zeta basis plus double polarization (Ahlrichs)
11
0 0 0 0 0 1 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1 1
6 2 2 2 1 5 2 2 1 1 1
192992.1830500 28916.4440720 6580.3497001 1862.0084303 604.5761403
214.6123034
-.0001551 .0000000 .0000000 .0000000 .0000000 .0000000
-.0012043 .0000000 .0000000 .0000000 .0000000 .0000000
-.0063036 .0000000 .0000000 .0000000 .0000000 .0000000
-.0262221 .0000000 .0000000 .0000000 .0000000 .0000000
-.0916377 .0000000 .0000000 .0000000 .0000000 .0000000
-.2683255 .0000000 .0000000 .0000000 .0000000 .0000000
80.6285118 31.9121207
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
13.2312183 4.0288680
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
1.4738464 .2516929
1.0000000
.0000000 1.0000000 .0000000 .0000000 .0000000 .0000000
.0923132
1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000
687.4445519 162.8608198 52.2344443 19.4368809 7.8437482
.0011004 .0000000 .0000000 .0000000 .0000000 .0000000
.0090764 .0000000 .0000000 .0000000 .0000000 .0000000
.0444483 .0000000 .0000000 .0000000 .0000000 .0000000
.1478690 .0000000 .0000000 .0000000 .0000000 .0000000
.3220419 .0000000 .0000000 .0000000 .0000000 .0000000
3.2535699 1.3503974
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.4632678 .1747375
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0627565
1.0000000
.2300000
1.0000000
.6900000
1.0000000
AL:svp
split-valence basis plus polarization (Ahlrichs)
6
0 0 0 1 1 2
1 1 2 1 2 1
5 3 2 5 2 1
5887.5727030 885.6122600 201.1360490 56.2849747 17.2295512
.0013483 .0000000 .0000000 .0000000
.0100716 .0000000 .0000000 .0000000
.0451325 .0000000 .0000000 .0000000
.1146127 .0000000 .0000000 .0000000
.1015961 .0000000 .0000000 .0000000
29.3402499 3.0439630 1.1285540
.0693475 .0000000 .0000000
-.4252812 .0000000 .0000000
-.4144983 .0000000 .0000000
.1423418 .0544002
1.0000000 .0000000
.0000000 1.0000000
145.1191881 33.7178948 10.3698631 3.5135616 1.1980050
.0063963 .0000000 .0000000
.0441894 .0000000 .0000000
.1558158 .0000000 .0000000
.2863529 .0000000 .0000000
.2292142 .0000000 .0000000
.2658301 .0710034
1.0000000 .0000000
.0000000 1.0000000
.3000000
1.0000000
AL:dzp
double zeta basis plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 2 3 1 2 1 1
5 3 3 4 2 1 1
32386.3810000 4858.4056000 1105.9177000 313.3923900 102.6549500
.0006266 .0000000 .0000000 .0000000 .0000000 .0000000
.0048376 .0000000 .0000000 .0000000 .0000000 .0000000
.0247057 .0000000 .0000000 .0000000 .0000000 .0000000
.0942671 .0000000 .0000000 .0000000 .0000000 .0000000
.2565490 .0000000 .0000000 .0000000 .0000000 .0000000
37.4098730 14.4578780 3.2405266
.4546558 .0000000 .0000000 .0000000 .0000000
.2958714 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.1620812 .1769117 .0654140
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
145.6757800 33.8475080 10.4135470 3.5311030
.0105725 .0000000 .0000000 .0000000
.0730995 .0000000 .0000000 .0000000
.2579905 .0000000 .0000000 .0000000
.4753818 .0000000 .0000000 .0000000
1.2051750 .2718885
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0714647
1.0000000
.3000000
1.0000000
AL:tzp
triple zeta plus polarization (Ahlrichs)
8
0 0 0 0 1 1 1 2
1 2 2 2 1 2 2 1
5 3 2 2 5 2 2 1
68090.4116770 10207.5408220 2322.8045854 656.8865384 212.9669410
.0002841 .0000000 .0000000 .0000000 .0000000 .0000000
.0022021 .0000000 .0000000 .0000000 .0000000 .0000000
.0114334 .0000000 .0000000 .0000000 .0000000 .0000000
.0462846 .0000000 .0000000 .0000000 .0000000 .0000000
.1491057 .0000000 .0000000 .0000000 .0000000 .0000000
75.7247166 29.0763200 11.8596239
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 .4166352 .0000000 .0000000 .0000000
.0000000 .1897837 .0000000 .0000000 .0000000
3.3162153 1.1754789
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1752053 .0647587
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
442.7918259 104.7598884 33.3759794 12.3053880 4.8642476
.0016391 .0000000 .0000000 .0000000 .0000000
.0131435 .0000000 .0000000 .0000000 .0000000
.0614977 .0000000 .0000000 .0000000 .0000000
.1882591 .0000000 .0000000 .0000000 .0000000
.3606261 .0000000 .0000000 .0000000 .0000000
1.9604027 .7843673
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.1901417 .0558744
1.0000000 .0000000
.0000000 1.0000000
.3000000
1.0000000
AL:tz2p
triple zeta plus double polarization (Ahlrichs)
9
0 0 0 0 1 1 1 2 2
1 2 2 2 1 2 2 1 1
5 3 2 2 5 2 2 1 1
68090.4116770 10207.5408220 2322.8045854 656.8865384 212.9669410
.0002841 .0000000 .0000000 .0000000 .0000000 .0000000
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AL:tzplarge
triple zeta basis plus polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 1 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 5 2 2 1 1
151157.3767500 22649.2958270 5154.1635407 1458.3651681 473.3857114
167.8382105
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62.8201453 24.6544746
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10.0477497 3.2268620
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1.1549940 .1755270
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1.0000000 .0000000 .0000000
597.3566544 141.5137908 45.3648229 16.8605274 6.8014231
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2.8182211 1.1700176
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1.0000000
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1.0000000
AL:tz2plarge
triple zeta basis plus double polarization (Ahlrichs)
11
0 0 0 0 0 1 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1 1
6 2 2 2 1 5 2 2 1 1 1
151157.3767500 22649.2958270 5154.1635407 1458.3651681 473.3857114
167.8382105
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62.8201453 24.6544746
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10.0477497 3.2268620
1.0000000 .0000000 .0000000
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1.1549940 .1755270
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.0646189
1.0000000 .0000000 .0000000
597.3566544 141.5137908 45.3648229 16.8605274 6.8014231
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2.8182211 1.1700176
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.0476908
1.0000000
.1700000
1.0000000
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1.0000000
P:svp
split valence basis plus polarization (Ahlrichs)
6
0 0 0 1 1 2
1 1 2 1 2 1
5 3 2 5 2 1
8002.4795106 1203.6813590 273.4422703 76.6555415 23.5169274
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39.7916834 4.2770343 1.6940257
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.2756767 .1049559
1.0000000 .0000000
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219.5075582 51.2741550 15.9215959 5.5069913 1.9537719
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.3739256 .0000000 .0000000
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1.0000000 .0000000
.0000000 1.0000000
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1.0000000
P:dzp
double zeta basis plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 2 3 1 2 1 1
5 3 3 4 2 1 1
43629.1463840 6544.9101761 1489.8784631 422.3830019 138.6974797
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50.8653867 19.8269368 4.5933029
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.0000000 1.0000000 .0000000 .0000000 .0000000
1.7570188 .3435880 .1245145
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215.9706795 50.4289869 15.6536040 5.4085977
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1.9189364 .4542082
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1319094
1.0000000
.4500000
1.0000000
P:tzp
triple zeta basis plus polarization (Ahlrichs)
8
0 0 0 0 1 1 1 2
1 2 2 2 1 2 2 1
5 3 2 2 5 2 2 1
91049.0495250 13649.2488640 3105.9432074 878.2598263 284.6339291
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101.2061001 38.9778414 16.0484941
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.0000000 .4541611 .0000000 .0000000 .0000000
.0000000 .2074220 .0000000 .0000000 .0000000
4.7225339 1.7825222
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.3396297 .1233386
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
528.4438933 124.9714995 39.7957092 14.6575450 5.7578893
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2.3123201 .8899378
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.4500000
1.0000000
P:tz2p
triple zeta basis plus double polarization (Ahlrichs)
9
0 0 0 0 1 1 1 2 2
1 2 2 2 1 2 2 1 1
5 3 2 2 5 2 2 1 1
91049.0495250 13649.2488640 3105.9432074 878.2598263 284.6339291
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101.2061001 38.9778414 16.0484941
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.0000000 .4541611 .0000000 .0000000 .0000000
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4.7225339 1.7825222
1.0000000 .0000000 .0000000
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.3396297 .1233386
1.0000000 .0000000 .0000000
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528.4438933 124.9714995 39.7957092 14.6575450 5.7578893
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2.3123201 .8899378
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.3046715 .1007815
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2600
1.0000000
.7800
1.0000000
P:tzplarge
triple zeta basis plus polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 1 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 5 2 2 1 1
233709.5213800 35016.3301240 7968.4601781 2254.8372521 732.1828937
260.0091002
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97.8021287 38.7902467
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16.1037776 4.8529982
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1.8133568 .3369820
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.0000000 1.0000000 .0000000 .0000000 .0000000
.1230226
1.0000000 .0000000 .0000000 .0000000 .0000000
836.1788198 198.1320210 63.6448535 23.7438412 9.6243304
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4.0238627 1.6912715
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.5874449 .2269874
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.0833350
1.0000000
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1.0000000
P:tz2plarge
triple zeta basis plus double polarization (Ahlrichs)
11
0 0 0 0 0 1 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1 1
6 2 2 2 1 5 2 2 1 1 1
233709.5213800 35016.3301240 7968.4601781 2254.8372521 732.1828937
260.0091002
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97.8021287 38.7902467
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16.1037776 4.8529982
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1.8133568 .3369820
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1230226
1.0000000 .0000000 .0000000 .0000000 .0000000
836.1788198 198.1320210 63.6448535 23.7438412 9.6243304
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4.0238627 1.6912715
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1.0000000 .0000000 .0000000
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.0833350
1.0000000
.26
1.0000000
.78
1.0000000
NE:svp
split valence basis plus polarization (Ahlrichs)
5
0 0 1 1 2
1 2 1 1 1
5 2 3 1 1
3598.9736625 541.3207311 122.9045006 34.2166170 10.6505841
-.0053259 .0000000 .0000000
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1.3545954 .4191936
1.0000000 .0000000
.0000000 1.0000000
28.4240538 6.2822511 1.6978715
-.0460319 .0000000
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.4330070
1.0000000
1.8888
1.0000000
NE:dzp
double zeta basis plus polarization (Ahlrichs)
6
0 0 0 1 1 2
1 2 1 1 1 1
5 2 1 3 1 1
10880.9393060 1633.3374648 371.4906218 104.4554596 32.9885759
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10.8206202 1.9072527
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.5458668
1.0000000
28.3915075 6.2702152 1.6963317
.0464465 .0000000
.2419362 .0000000
.5120700 .0000000
.4324829
1.0000000
1.8888
1.0000000
NE:tzp
triple zeta basis plus polarization (Ahlrichs)
6
0 0 0 1 1 2
1 2 2 1 2 1
5 2 2 3 2 1
20266.9328750 3040.1057052 691.8843262 195.7250277 63.5049704
-.0007091 .0000000 .0000000 .0000000 .0000000
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22.5398700 8.3797266
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
1.6614610 .4898365
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
54.7567531 12.4406299 3.6819654
-.0171654 .0000000 .0000000
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1.1443606 .3308616
1.0000000 .0000000
.0000000 1.0000000
1.8888
1.0000000
NE:tzplarge
triple zeta basis plus polarization (Ahlrichs)
7
0 0 0 0 1 1 2
1 2 2 1 1 2 1
5 2 2 1 4 2 1
25558.3983200 3832.9404804 872.2107378 246.5375541 79.6583949
-.0005057 .0000000 .0000000 .0000000 .0000000 .0000000
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27.9197996 10.2071317
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
2.7883187 1.1153995
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.3823401
1.0000000
99.7609664 23.1676890 7.1133899 2.4418574
.0065649 .0000000 .0000000
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.1734998 .0000000 .0000000
.3648608 .0000000 .0000000
.8344206 .2663988
1.0000000 .0000000
.0000000 1.0000000
1.8888
1.0000000
NE:qzp
quadruple zeta basis plus polarization (Ahlrichs)
7
0 0 0 1 1 1 1
1 3 2 1 2 1 1
6 3 2 4 2 1 1
61048.0001200 9149.3065762 2082.0949756 589.1124427 191.2157297
67.6928696
-.0001968 .0000000 .0000000 .0000000 .0000000 .0000000
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25.1079239 9.4812724 2.5044729
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
1.0074778 .3589119
1.0000000 .0000000
.0000000 1.0000000
174.9945784 41.1833058 12.9057153 4.6431716
-.0025956 .0000000 .0000000 .0000000
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1.7476880 .6432318
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.2229674
1.0000000
1.8888
1.0000000
CL:svp
split valence basis plus polarization (Ahlrichs)
6
0 0 0 1 1 2
1 1 2 1 2 1
5 3 2 5 2 1
10449.8275660 1571.7365221 357.1206552 100.2518594 30.8127276
.0019708 .0000000 .0000000 .0000000
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.1722892 .0000000 .0000000 .0000000
.1588379 .0000000 .0000000 .0000000
51.9237894 5.7045761 2.3508377
-.1000930 .0000000 .0000000
.6084175 .0000000 .0000000
.5435215 .0000000 .0000000
.4460512 .1684886
1.0000000 .0000000
.0000000 1.0000000
307.6679057 72.1020155 22.5326803 7.8991765 2.8767268
-.0087801 .0000000 .0000000
-.0635634 .0000000 .0000000
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-.4779887 .0000000 .0000000
-.3851585 .0000000 .0000000
.7745936 .2103770
1.0000000
0.0000000 1.0000000
.6500000
1.000000
CL:dzp
double zeta basis plus polarization
7
0 0 0 1 1 1 2
1 2 3 1 2 1 1
5 3 3 4 2 1 1
56684.8380000 8503.3349000 1935.7459000 548.9509300 180.5637200
.0006891 .0000000 .0000000 .0000000 .0000000 .0000000
.0053216 .0000000 .0000000 .0000000 .0000000 .0000000
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.1040553 .0000000 .0000000 .0000000 .0000000 .0000000
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66.5033430 26.0741590 6.1597909
.4622067 .0000000 .0000000 .0000000 .0000000
.3174547 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
2.4530894 .5502628 .1960932
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
293.0510100 68.6181320 21.4183990 7.4912517
.0106415 .0000000 .0000000 .0000000
.0764201 .0000000 .0000000 .0000000
.2833538 .0000000 .0000000 .0000000
.5450147 .0000000 .0000000 .0000000
2.7386125 .7084049
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1975506
1.0000000
.6500000
1.000000
CL:tzp
triple zeta basis plus polarization (Ahlrichs)
8
0 0 0 0 1 1 1 2
1 2 2 2 1 2 2 1
5 3 2 2 5 2 2 1
117805.7900000 17660.2650000 4018.5973000 1136.2231000 368.1206200
.0002418 .0000000 .0000000 .0000000 .0000000 .0000000
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130.8615400 50.4790110 20.9168050
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 .4287409 .0000000 .0000000 .0000000
.0000000 .1966849 .0000000 .0000000 .0000000
6.3531388 2.4948014
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.5433595 .1943437
1.0000000
.0000000 1.0000000
681.0687900 161.1135900 51.3866370 18.9585120 3.0035158
.0023659 .0000000 .0000000 .0000000 .0000000
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7.4565293 1.0609361
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
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1.0000000 .0000000
.0000000 1.0000000
.6500000
1.000000
CL:tz2p
triple zeta basis plus double polarization (Ahlrichs)
9
0 0 0 0 1 1 1 2 2
1 2 2 2 1 2 2 1 1
5 3 2 2 5 2 2 1 1
117805.7900000 17660.2650000 4018.5973000 1136.2231000 368.1206200
.0002418 .0000000 .0000000 .0000000 .0000000 .0000000
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130.8615400 50.4790110 20.9168050
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 .4287409 .0000000 .0000000 .0000000
.0000000 .1966849 .0000000 .0000000 .0000000
6.3531388 2.4948014
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.5433595 .1943437
1.0000000
.0000000 1.0000000
681.0687900 161.1135900 51.3866370 18.9585120 3.0035158
.0023659 .0000000 .0000000 .0000000 .0000000
.0189407 .0000000 .0000000 .0000000 .0000000
.0878451 .0000000 .0000000 .0000000 .0000000
.2570744 .0000000 .0000000 .0000000 .0000000
.3715236 .0000000 .0000000 .0000000 .0000000
7.4565293 1.0609361
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.3945202 .1332328
1.0000000 .0000000
.0000000 1.0000000
.38
1.000000
1.13
1.000000
CL:tzplarge
triple zeta basis plus polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 1 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 5 2 2 1 1
319768.1291700 47908.9796190 10902.3385640 3085.0548754 1001.7669156
355.7732035
.0001408 .0000000 .0000000 .0000000 .0000000 .0000000
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.2503772 .0000000 .0000000 .0000000 .0000000 .0000000
133.8946826 53.1410351
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
22.0376834 6.6684151
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
2.5758319 .5365878
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1936542
1.0000000 .0000000 .0000000 .0000000 .0000000
1156.9470248 274.1852660 88.2480743 33.0408136 13.4730800
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2.4439377 5.6972339
1.0000000 .0000000 .0000000 .0000000 .0000000
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.8761654 .3331650
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1186161
1.0000000
.6500000
1.000000
CL:tz2plarge
triple zeta basis plus double polarization (Ahlrichs)
11
0 0 0 0 0 1 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1 1
6 2 2 2 1 5 2 2 1 1 1
319768.1291700 47908.9796190 10902.3385640 3085.0548754 1001.7669156
355.7732035
.0001408 .0000000 .0000000 .0000000 .0000000 .0000000
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133.8946826 53.1410351
1.0000000 .0000000 .0000000 .0000000 .0000000
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22.0376834 6.6684151
1.0000000 .0000000 .0000000 .0000000 .0000000
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2.5758319 .5365878
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1936542
1.0000000 .0000000 .0000000 .0000000 .0000000
1156.9470248 274.1852660 88.2480743 33.0408136 13.4730800
.0010276 .0000000 .0000000 .0000000 .0000000 .0000000
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2.4439377 5.6972339
1.0000000 .0000000 .0000000 .0000000 .0000000
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1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1186161
1.0000000
.38
1.000000
1.13
1.000000
HE:dzp
double zeta basis plus polarization (Ahlrichs)
2
0 1
2 1
4 1
38.3549367 5.7689081 1.2399407 .2975782
.0238143 .0000000
.1549091 .0000000
.4699810 .0000000
.0000000 1.0000000
1.0000000
1.0000000
HE:tzp
triple zeta basis plus polarization (Ahlrichs)
3
0 0 1
1 2 1
3 2 1
98.0783216 14.7644042 3.3185831
.0075803 .0000000 .0000000
.0548486 .0000000 .0000000
.2207438 .0000000 .0000000
.8741387 .2445990
1.0000000 .0000000
.0000000 1.0000000
1.0000000
1.0000000
HE:tzplarge
triple zeta basis plus polarization (Ahlrichs)
3
0 0 1
1 2 1
4 2 1
234.0637236 35.1740491 7.9911143 2.2124231
.0025863 .0000000 .0000000
.0195239 .0000000 .0000000
.0909818 .0000000 .0000000
.2720056 .0000000 .0000000
.6670699 .2089476
1.0000000 .0000000
.0000000 1.0000000
1.0000000
1.0000000
S:svp
split valence basis plus polarization (Ahlrichs)
6
0 0 0 1 1 2
1 1 2 1 2 1
5 3 2 5 2 1
9184.9303010 1381.5105503 313.8714758 88.0538706 27.0399149
-.0022294 .0000000 .0000000 .0000000
-.0166830 .0000000 .0000000 .0000000
-.0752624 .0000000 .0000000 .0000000
-.1937683 .0000000 .0000000 .0000000
-.1771802 .0000000 .0000000 .0000000
45.6487313 4.9664522 2.0116242
-.1073606 .0000000 .0000000
.6506629 .0000000 .0000000
.5971216 .0000000 .0000000
.3566108 .1350722
1.0000000 .0000000
.0000000 1.0000000
261.9823344 61.3068947 19.1037299 6.6567720 2.3959635
-.0092730 .0000000 .0000000
-.0665477 .0000000 .0000000
-.2482860 .0000000 .0000000
-.4870385 .0000000 .0000000
-.3933785 .0000000 .0000000
.6177616 .1699338
1.0000000 .0000000
.0000000 1.0000000
.5500000
1.0000000
S:dzp
double zeta basis plus polarization (Ahlrichs)
7
0 0 0 1 1 1 2
1 2 3 1 2 1 1
5 3 3 4 2 1 1
49931.3060000 7490.2711000 1705.1055000 483.4788400 158.9058900
.0006327 .0000000 .0000000 .0000000 .0000000 .0000000
.0048859 .0000000 .0000000 .0000000 .0000000 .0000000
.0249720 .0000000 .0000000 .0000000 .0000000 .0000000
.0954541 .0000000 .0000000 .0000000 .0000000 .0000000
.2601100 .0000000 .0000000 .0000000 .0000000 .0000000
58.4131860 22.8417670 5.3498518
.4609598 .0000000 .0000000 .0000000 .0000000
.3130623 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
2.0927789 .4422500 .1587434
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
253.9644200 59.3945760 18.4938710 6.4332816
.0098390 .0000000 .0000000 .0000000
.0702418 .0000000 .0000000 .0000000
.2588756 .0000000 .0000000 .0000000
.4971732 .0000000 .0000000 .0000000
2.3192912 .5741082
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1615119
1.0000000
.5500000
1.0000000
S:tzp
triple zeta basis plus polarization (Ahlrichs)
8
0 0 0 0 1 1 1 2
1 2 2 2 1 2 2 1
5 3 2 2 5 2 2 1
103953.9500000 15583.7860000 3546.1293000 1002.6808000 324.9028800
.0002474 .0000000 .0000000 .0000000 .0000000 .0000000
.0019178 .0000000 .0000000 .0000000 .0000000 .0000000
.0099610 .0000000 .0000000 .0000000 .0000000 .0000000
.0403864 .0000000 .0000000 .0000000 .0000000 .0000000
.1306752 .0000000 .0000000 .0000000 .0000000 .0000000
115.5122500 44.5282100 18.3978920
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 .5040355 .0000000 .0000000 .0000000
.0000000 .2306805 .0000000 .0000000 .0000000
5.5100683 2.1259867
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.4369189 .1573085
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
606.6936700 143.5069600 45.7461600 16.8729120 6.6399196
.0023230 .0000000 .0000000 .0000000 .0000000
.0185705 .0000000 .0000000 .0000000 .0000000
.0860327 .0000000 .0000000 .0000000 .0000000
.2524843 .0000000 .0000000 .0000000 .0000000
.4463274 .0000000 .0000000 .0000000 .0000000
2.6727135 1.0000089
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.3543894 .1167130
1.0000000 .0000000
.0000000 1.0000000
.5500000
1.0000000
S:tz2p
triple zeta basis plus double polarization (Ahlrichs)
9
0 0 0 0 1 1 1 2 2
1 2 2 2 1 2 2 1 1
5 3 2 2 5 2 2 1 1
103953.9500000 15583.7860000 3546.1293000 1002.6808000 324.9028800
.0002474 .0000000 .0000000 .0000000 .0000000 .0000000
.0019178 .0000000 .0000000 .0000000 .0000000 .0000000
.0099610 .0000000 .0000000 .0000000 .0000000 .0000000
.0403864 .0000000 .0000000 .0000000 .0000000 .0000000
.1306752 .0000000 .0000000 .0000000 .0000000 .0000000
115.5122500 44.5282100 18.3978920
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 .5040355 .0000000 .0000000 .0000000
.0000000 .2306805 .0000000 .0000000 .0000000
5.5100683 2.1259867
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.4369189 .1573085
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
606.6936700 143.5069600 45.7461600 16.8729120 6.6399196
.0023230 .0000000 .0000000 .0000000 .0000000
.0185705 .0000000 .0000000 .0000000 .0000000
.0860327 .0000000 .0000000 .0000000 .0000000
.2524843 .0000000 .0000000 .0000000 .0000000
.4463274 .0000000 .0000000 .0000000 .0000000
2.6727135 1.0000089
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.3543894 .1167130
1.0000000 .0000000
.0000000 1.0000000
.320000
1.0000000
.950000
1.0000000
S:tzplarge
triple zeta basis plus polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 1 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 5 2 2 1 1
275780.0157300 41318.9953020 9402.7101710 2660.7021742 863.9857213
306.8457959
.0001352 .0000000 .0000000 .0000000 .0000000 .0000000
.0010503 .0000000 .0000000 .0000000 .0000000 .0000000
.0055006 .0000000 .0000000 .0000000 .0000000 .0000000
.0229221 .0000000 .0000000 .0000000 .0000000 .0000000
.0805238 .0000000 .0000000 .0000000 .0000000 .0000000
.2389238 .0000000 .0000000 .0000000 .0000000 .0000000
115.4687324 45.8235092
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
19.0142469 5.7318144
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
2.1808367 .4323321
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1568176
1.0000000 .0000000 .0000000 .0000000 .0000000
987.5520971 234.0227780 75.2524382 28.1279784 11.4377656
.0010198 .0000000 .0000000 .0000000 .0000000 .0000000
.0084993 .0000000 .0000000 .0000000 .0000000 .0000000
.0423620 .0000000 .0000000 .0000000 .0000000 .0000000
.1442394 .0000000 .0000000 .0000000 .0000000 .0000000
.3239160 .0000000 .0000000 .0000000 .0000000 .0000000
4.8115565 2.0447365
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.7207799 .2746371
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0985873
1.0000000
.5500000
1.0000000
S:tz2plarge
triple zeta basis plus double polarization (Ahlrichs)
11
0 0 0 0 0 1 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1 1
6 2 2 2 1 5 2 2 1 1 1
275780.0157300 41318.9953020 9402.7101710 2660.7021742 863.9857213
306.8457959
.0001352 .0000000 .0000000 .0000000 .0000000 .0000000
.0010503 .0000000 .0000000 .0000000 .0000000 .0000000
.0055006 .0000000 .0000000 .0000000 .0000000 .0000000
.0229221 .0000000 .0000000 .0000000 .0000000 .0000000
.0805238 .0000000 .0000000 .0000000 .0000000 .0000000
.2389238 .0000000 .0000000 .0000000 .0000000 .0000000
115.4687324 45.8235092
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
19.0142469 5.7318144
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
2.1808367 .4323321
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1568176
1.0000000 .0000000 .0000000 .0000000 .0000000
987.5520971 234.0227780 75.2524382 28.1279784 11.4377656
.0010198 .0000000 .0000000 .0000000 .0000000 .0000000
.0084993 .0000000 .0000000 .0000000 .0000000 .0000000
.0423620 .0000000 .0000000 .0000000 .0000000 .0000000
.1442394 .0000000 .0000000 .0000000 .0000000 .0000000
.3239160 .0000000 .0000000 .0000000 .0000000 .0000000
4.8115565 2.0447365
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.7207799 .2746371
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0985873
1.0000000
.32000
1.0000000
.95000
1.0000000
LI:svp
split valence basis plus polarization (Ahlrichs)
3
0 0 1
1 2 1
5 2 1
266.2778552 40.0697834 9.0559944 2.4503009 .7220957
.0064920 .0000000 .0000000
.0477479 .0000000 .0000000
.2026880 .0000000 .0000000
.4860657 .0000000 .0000000
.4362698 .0000000 .0000000
.0528109 .0209609
1.0000000 .0000000
.0000000 1.0000000
.1700000
1.0000000
LI:dzp
double zeta basis plus polarization (Ahlrichs)
3
0 0 1
1 3 1
5 3 1
1484.2786000 222.6999200 50.6845460 14.3166660 4.5943260
.0007625 .0000000 .0000000 .0000000
.0058725 .0000000 .0000000 .0000000
.0296858 .0000000 .0000000 .0000000
.1098372 .0000000 .0000000 .0000000
.2853470 .0000000 .0000000 .0000000
1.5829911 .5622589 .0478711
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
.1700000
1.0000000
LI:tzp
triple zeta basis plus polarization (Ahlrichs)
3
0 0 1
1 3 1
6 3 1
1666.7621299 250.0454987 56.9050887 16.0727967 5.1536464
1.7619301
.0007265 .0000000 .0000000 .0000000
.0056016 .0000000 .0000000 .0000000
.0284510 .0000000 .0000000 .0000000
.1069494 .0000000 .0000000 .0000000
.2886318 .0000000 .0000000 .0000000
.5013777 .0000000 .0000000 .0000000
.6133421 .0765894 .0292734
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
.1700000
1.0000000
LI:tzplarge
triple zeta basis plus polarization (Ahlrichs)
4
0 0 0 1
1 3 2 1
5 3 2 1
3341.4028812 500.9515931 114.0110311 32.2654731 10.4720585
.0006883 .0000000 .0000000 .0000000 .0000000 .0000000
.0053296 .0000000 .0000000 .0000000 .0000000 .0000000
.0275644 .0000000 .0000000 .0000000 .0000000 .0000000
.1098824 .0000000 .0000000 .0000000 .0000000 .0000000
.3394305 .0000000 .0000000 .0000000 .0000000 .0000000
3.6978284 1.3712085 .5190846
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.0745329 .0282336
1.0000000 .0000000
.0000000 1.0000000
.1700000
1.0000000
O:pz2p
pentuple zeta plus double polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 4 2 2 1 1
125915.6144200 18852.6248400 4289.0658708 1214.2628862 395.7828657
142.5727043
.0000390 .0000000 .0000000 .0000000 .0000000 .0000000
.0003030 .0000000 .0000000 .0000000 .0000000 .0000000
.0015904 .0000000 .0000000 .0000000 .0000000 .0000000
.0066652 .0000000 .0000000 .0000000 .0000000 .0000000
.0236855 .0000000 .0000000 .0000000 .0000000 .0000000
.0721652 .0000000 .0000000 .0000000 .0000000 .0000000
55.2758926 22.6545067
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
9.7161218 4.2513578
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.3698363 .5331786
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.2013027
1.0000000 .0000000 .0000000 .0000000 .0000000
191.0999422 45.2137232 14.3498880 5.2421108
.0008567 .0000000 .0000000 .0000000 .0000000
.0068357 .0000000 .0000000 .0000000 .0000000
.0319135 .0000000 .0000000 .0000000 .0000000
.1043636 .0000000 .0000000 .0000000 .0000000
2.0791956 .8426972
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.3361151 .1286322
1.0000000 .0000000
.0000000 1.0000000
0.69
1.0000000
2.08
1.0000000
O:pz3d2f
pentuple zeta plus triple polarization plus two f functions (Ahlrichs)
13
0 0 0 0 0 1 1 1 2 2 2 3 3
1 2 2 2 1 1 2 2 1 1 1 1 1
6 2 2 2 1 4 2 2 1 1 1 1 1
125915.6144200 18852.6248400 4289.0658708 1214.2628862 395.7828657
142.5727043
.0000390 .0000000 .0000000 .0000000 .0000000 .0000000
.0003030 .0000000 .0000000 .0000000 .0000000 .0000000
.0015904 .0000000 .0000000 .0000000 .0000000 .0000000
.0066652 .0000000 .0000000 .0000000 .0000000 .0000000
.0236855 .0000000 .0000000 .0000000 .0000000 .0000000
.0721652 .0000000 .0000000 .0000000 .0000000 .0000000
55.2758926 22.6545067
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
9.7161218 4.2513578
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.3698363 .5331786
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.2013027
1.0000000 .0000000 .0000000 .0000000 .0000000
191.0999422 45.2137232 14.3498880 5.2421108
.0008567 .0000000 .0000000 .0000000 .0000000
.0068357 .0000000 .0000000 .0000000 .0000000
.0319135 .0000000 .0000000 .0000000 .0000000
.1043636 .0000000 .0000000 .0000000 .0000000
2.0791956 .8426972
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.3361151 .1286322
1.0000000 .0000000
.0000000 1.0000000
3.775
1.0000000
1.300
1.0000000
0.444
1.0000000
2.666
1.0000000
0.859
1.0000000
F:pz2p
pentuple zeta basis plus double polarization (AHlrichs)
10
0 0 0 0 0 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 4 2 2 1 1
159499.7949700 23891.6072210 5440.0598370 1541.5172577 502.7160162
181.0928902
.0000391 .0000000 .0000000 .0000000 .0000000 .0000000
.0003038 .0000000 .0000000 .0000000 .0000000 .0000000
.0015927 .0000000 .0000000 .0000000 .0000000 .0000000
.0066685 .0000000 .0000000 .0000000 .0000000 .0000000
.0237004 .0000000 .0000000 .0000000 .0000000 .0000000
.0723292 .0000000 .0000000 .0000000 .0000000 .0000000
70.1904245 28.7684434
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
12.3465131 5.4103891
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.7707870 .6868536
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.2573326
1.0000000 .0000000 .0000000 .0000000 .0000000
241.1554214 57.0624884 18.1418258 6.6521340
.0008499 .0000000 .0000000 .0000000 .0000000
.0068133 .0000000 .0000000 .0000000 .0000000
.0320035 .0000000 .0000000 .0000000 .0000000
.1036771 .0000000 .0000000 .0000000 .0000000
2.6399927 1.0645960
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.4195656 .1575643
1.0000000 .0000000
.0000000 1.0000000
0.81000000
1.0000000
2.420000
1.0000000
F:pz3d2f
pentuple zeta basis plus triple polarization and two f-functions (AHlrichs)
13
0 0 0 0 0 1 1 1 2 2 2 3 3
1 2 2 2 1 1 2 2 1 1 1 1 1
6 2 2 2 1 4 2 2 1 1 1 1 1
159499.7949700 23891.6072210 5440.0598370 1541.5172577 502.7160162
181.0928902
.0000391 .0000000 .0000000 .0000000 .0000000 .0000000
.0003038 .0000000 .0000000 .0000000 .0000000 .0000000
.0015927 .0000000 .0000000 .0000000 .0000000 .0000000
.0066685 .0000000 .0000000 .0000000 .0000000 .0000000
.0237004 .0000000 .0000000 .0000000 .0000000 .0000000
.0723292 .0000000 .0000000 .0000000 .0000000 .0000000
70.1904245 28.7684434
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
12.3465131 5.4103891
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.7707870 .6868536
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.2573326
1.0000000 .0000000 .0000000 .0000000 .0000000
241.1554214 57.0624884 18.1418258 6.6521340
.0008499 .0000000 .0000000 .0000000 .0000000
.0068133 .0000000 .0000000 .0000000 .0000000
.0320035 .0000000 .0000000 .0000000 .0000000
.1036771 .0000000 .0000000 .0000000 .0000000
2.6399927 1.0645960
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.4195656 .1575643
1.0000000 .0000000
.0000000 1.0000000
5.0140000
1.0000000 0.0000000 0.0000000
1.7250000
1.0000000 0.0000000 0.0000000
0.5860000
1.0000000 0.0000000 0.0000000
3.5620000
1.0000000 0.0000000 0.0000000
1.1480000
1.0000000 0.0000000 0.0000000
CL:qz2p
quadruple zeta basis plus double polarization (Ahlrichs)
12
0 0 0 0 0 0 1 1 1 1 2 2
1 2 2 2 2 1 1 2 2 2 1 1
6 2 2 2 2 1 6 2 2 2 1 1
676289.2509400101324.8846700 23068.6874070 6536.5232367 2132.1154941
767.8623491
.0000473 .0000000 .0000000 .0000000 .0000000 .0000000
.0003677 .0000000 .0000000 .0000000 .0000000 .0000000
.0019294 .0000000 .0000000 .0000000 .0000000 .0000000
.0080921 .0000000 .0000000 .0000000 .0000000 .0000000
.0289165 .0000000 .0000000 .0000000 .0000000 .0000000
.0897729 .0000000 .0000000 .0000000 .0000000 .0000000
297.3065363 121.8337344
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
52.3488890 23.0473669
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
8.1455364 3.6536757
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.6859778 .5124639
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1819687
1.0000000 .0000000 .0000000 .0000000 .0000000
2951.9051373 699.1669238 226.9702838 86.2870692 36.0682529
15.9508255
.0002290 .0000000 .0000000 .0000000 .0000000 .0000000
.0020017 .0000000 .0000000 .0000000 .0000000 .0000000
.0109726 .0000000 .0000000 .0000000 .0000000 .0000000
.0440610 .0000000 .0000000 .0000000 .0000000 .0000000
.1354339 .0000000 .0000000 .0000000 .0000000 .0000000
.3064716 .0000000 .0000000 .0000000 .0000000 .0000000
3.2630665 7.1919747
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.4294059 .6342979
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.2583808 .0997628
1.0000000
.0000000 1.0000000
.38
1.0000000
1.13
1.00000000
N:pz2p
pentuple zeta basis plus double polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 4 2 2 1 1
95630.8094580 14346.1749930 3266.3047300 924.8837440 301.5424457
108.6740555
.0000391 .0000000 .0000000 .0000000 .0000000 .0000000
.0003035 .0000000 .0000000 .0000000 .0000000 .0000000
.0015925 .0000000 .0000000 .0000000 .0000000 .0000000
.0066721 .0000000 .0000000 .0000000 .0000000 .0000000
.0236854 .0000000 .0000000 .0000000 .0000000 .0000000
.0720061 .0000000 .0000000 .0000000 .0000000 .0000000
42.1516475 17.2711312
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
7.3970846 3.2275503
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.0161596 .3970172
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1514180
1.0000000 .0000000 .0000000 .0000000 .0000000
150.0821551 35.5068026 11.2482901 4.0898740
-.0008612 .0000000 .0000000 .0000000 .0000000
-.0068455 .0000000 .0000000 .0000000 .0000000
-.0317716 .0000000 .0000000 .0000000 .0000000
-.1052638 .0000000 .0000000 .0000000 .0000000
1.6217042 .6639589
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2707180 .1067811
1.0000000 .0000000
.0000000 1.0000000
.5800000
1.0000000 .0000000 .0000000
1.730000
1.0000000 .0000000 .0000000
N:pz3d2f
pentuple zeta basis plus triple polarization plus two f-functions (Ahlrichs)
13
0 0 0 0 0 1 1 1 2 2 2 3 3
1 2 2 2 1 1 2 2 1 1 1 1 1
6 2 2 2 1 4 2 2 1 1 1 1 1
95630.8094580 14346.1749930 3266.3047300 924.8837440 301.5424457
108.6740555
.0000391 .0000000 .0000000 .0000000 .0000000 .0000000
.0003035 .0000000 .0000000 .0000000 .0000000 .0000000
.0015925 .0000000 .0000000 .0000000 .0000000 .0000000
.0066721 .0000000 .0000000 .0000000 .0000000 .0000000
.0236854 .0000000 .0000000 .0000000 .0000000 .0000000
.0720061 .0000000 .0000000 .0000000 .0000000 .0000000
42.1516475 17.2711312
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
7.3970846 3.2275503
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.0161596 .3970172
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1514180
1.0000000 .0000000 .0000000 .0000000 .0000000
150.0821551 35.5068026 11.2482901 4.0898740
-.0008612 .0000000 .0000000 .0000000 .0000000
-.0068455 .0000000 .0000000 .0000000 .0000000
-.0317716 .0000000 .0000000 .0000000 .0000000
-.1052638 .0000000 .0000000 .0000000 .0000000
1.6217042 .6639589
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2707180 .1067811
1.0000000 .0000000
.0000000 1.0000000
2.837
1.0000000 .0000000 .0000000
0.968
1.0000000 .0000000 .0000000
0.335
1.0000000
2.027
1.0000000
0.685
1.0000000
P:qz2p
quadruple zeta basis plus double polarization (Ahlrichs)
12
0 0 0 0 0 0 1 1 1 1 2 2
1 2 2 2 2 1 1 2 2 2 1 1
6 2 2 2 2 1 6 2 2 2 1 1
561557.2068700 84013.6540740 19095.5908820 5405.0469480 1762.2518102
634.5854892
.0000307 .0000000 .0000000 .0000000 .0000000 .0000000
.0002390 .0000000 .0000000 .0000000 .0000000 .0000000
.0012566 .0000000 .0000000 .0000000 .0000000 .0000000
.0052773 .0000000 .0000000 .0000000 .0000000 .0000000
.0188835 .0000000 .0000000 .0000000 .0000000 .0000000
.0587994 .0000000 .0000000 .0000000 .0000000 .0000000
245.7227609 100.6294056
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
43.0942762 18.8336983
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
6.8319095 3.0821108
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.3805386 .3383060
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1202471
1.0000000 .0000000 .0000000 .0000000 .0000000
2227.1309170 526.4780937 170.6930633 64.8084344 27.0708331
12.0059024
.0002056 .0000000 .0000000 .0000000 .0000000 .0000000
.0018006 .0000000 .0000000 .0000000 .0000000 .0000000
.0098265 .0000000 .0000000 .0000000 .0000000 .0000000
.0391053 .0000000 .0000000 .0000000 .0000000 .0000000
.1186518 .0000000 .0000000 .0000000 .0000000 .0000000
.2635493 .0000000 .0000000 .0000000 .0000000 .0000000
5.4598895 2.5123390
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
1.1518272 .4700651
1.0000000 .0000000 .0000000
0.0000000 1.0000000 .0000000
.1884760 .0732866
1.0000000 .0000000 .0000000
0.0000000 1.0000000 .0000000
.26
1.0000000
.78
1.0000000
B:svp
split valence (7s4p primitive) plus polarization (Ahlrichs basis)
5
0 0 1 1 2
1 2 1 1 1
5 2 3 1 1
839.3183009 126.2646484 28.6206008 7.8793723 2.4088857
-.0055929 .0000000 .0000000
-.0415655 .0000000 .0000000
-.1829982 .0000000 .0000000
-.4654039 .0000000 .0000000
-.4417388 .0000000 .0000000
.2510511 .0836489
1.0000000 .0000000
.0000000 1.0000000
6.0332224 1.2499158 .3387168
-.0356037 .0000000
-.1989578 .0000000
-.5085020 .0000000
.0964156
1.0000000
.5000000
1.0000000
B:dzp
double polarization (8s4p primitive) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 1 1 1 1
5 2 1 3 1 1
2410.2061000 361.8699200 82.3085930 23.1099420 7.2517259
.0017550 .0000000 .0000000 .0000000
.0134364 .0000000 .0000000 .0000000
.0663690 .0000000 .0000000 .0000000
.2302530 .0000000 .0000000 .0000000
.5149821 .0000000 .0000000 .0000000
2.3666469 .3598708
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.1116289
1.0000000
6.0017073 1.2401097 .3366802
-.0355453 .0000000
-.1983450 .0000000
-.5047873 .0000000
.0955909
1.0000000
.5000000
1.0000000
B:tzplarge
triple zeta (10s6p primitives) plus polarization (Ahlrichs basis)
7
0 0 0 0 1 1 2
1 2 2 1 1 2 1
5 2 2 1 4 2 1
5658.4992000 848.6970300 193.1365600 54.5863170 17.6001260
.0005521 .0000000 .0000000 .0000000 .0000000 .0000000
.0042651 .0000000 .0000000 .0000000 .0000000 .0000000
.0218532 .0000000 .0000000 .0000000 .0000000 .0000000
.0845707 .0000000 .0000000 .0000000 .0000000 .0000000
.2430476 .0000000 .0000000 .0000000 .0000000 .0000000
6.1269618 2.2245270
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.5565035 .2387623
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0857940
1.0000000
22.4558020 5.1030675 1.4984096 .5098907
-.0050261 .0000000 .0000000
-.0328270 .0000000 .0000000
-.1314094 .0000000 .0000000
-.3312526 .0000000 .0000000
.1819135 .0648272
1.0000000 .0000000
.0000000 1.0000000
.5000000
1.0000000
B:tzp
triple zeta (9s5p primitives) plus polarization (Ahlrichs basis)
6
0 0 0 1 1 2
1 2 2 1 2 1
5 2 2 3 2 1
4896.2210000 734.4699800 167.1525300 47.2546880 15.2538150
.0006649 .0000000 .0000000 .0000000 .0000000
.0051312 .0000000 .0000000 .0000000 .0000000
.0261714 .0000000 .0000000 .0000000 .0000000
.0997066 .0000000 .0000000 .0000000 .0000000
.2753155 .0000000 .0000000 .0000000 .0000000
5.3325783 1.9406529
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.3313052 .1040601
1.0000000 .0000000
.0000000 1.0000000
12.0543230 2.6121298 .7469676
-.0134352 .0000000 .0000000
-.0819531 .0000000 .0000000
-.2840766 .0000000 .0000000
.2387489 .0772200
1.0000000 .0000000
.0000000 1.0000000
.5000000
1.0000000
B:tz2p
triple zeta (9s5p primitives) plus double polarization (Ahlrichs basis)
7
0 0 0 1 1 2 2
1 2 2 1 2 1 1
5 2 2 3 2 1 1
4896.2210000 734.4699800 167.1525300 47.2546880 15.2538150
.0006649 .0000000 .0000000 .0000000 .0000000
.0051312 .0000000 .0000000 .0000000 .0000000
.0261714 .0000000 .0000000 .0000000 .0000000
.0997066 .0000000 .0000000 .0000000 .0000000
.2753155 .0000000 .0000000 .0000000 .0000000
5.3325783 1.9406529
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.3313052 .1040601
1.0000000 .0000000
.0000000 1.0000000
12.0543230 2.6121298 .7469676
-.0134352 .0000000 .0000000
-.0819531 .0000000 .0000000
-.2840766 .0000000 .0000000
.2387489 .0772200
1.0000000 .0000000
.0000000 1.0000000
.2900000
1.0000000
.8700000
1.0000000
B:qzp
quadruple zeta (11s7p primitives) plus polarization (Ahlrichs basis)
7
0 0 0 1 1 1 2
1 3 2 1 2 1 1
6 3 2 4 2 1 1
13036.4895210 1953.9818502 444.6779894 125.8369861 40.8628349
14.4630144
.0002129 .0000000 .0000000 .0000000 .0000000 .0000000
.0016510 .0000000 .0000000 .0000000 .0000000 .0000000
.0085903 .0000000 .0000000 .0000000 .0000000 .0000000
.0349855 .0000000 .0000000 .0000000 .0000000 .0000000
.1147942 .0000000 .0000000 .0000000 .0000000 .0000000
.2912867 .0000000 .0000000 .0000000 .0000000 .0000000
5.3553845 2.0214610 .4695345
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.2008720 .0776474
1.0000000 .0000000
.0000000 1.0000000
40.0062556 9.3434421 2.8365145 .9913531
.0019679 .0000000 .0000000 .0000000
.0140139 .0000000 .0000000 .0000000
.0591044 .0000000 .0000000 .0000000
.1815970 .0000000 .0000000 .0000000
.3759004 .1457794
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0561127
1.0000000
.5000000
1.0000000
B:qz2p
quadruple zeta (11s7p primitives) plus double polarization (Ahlrichs basis)
8
0 0 0 1 1 1 2 2
1 3 2 1 2 1 1 1
6 3 2 4 2 1 1 1
13036.4895210 1953.9818502 444.6779894 125.8369861 40.8628349
14.4630144
.0002129 .0000000 .0000000 .0000000 .0000000 .0000000
.0016510 .0000000 .0000000 .0000000 .0000000 .0000000
.0085903 .0000000 .0000000 .0000000 .0000000 .0000000
.0349855 .0000000 .0000000 .0000000 .0000000 .0000000
.1147942 .0000000 .0000000 .0000000 .0000000 .0000000
.2912867 .0000000 .0000000 .0000000 .0000000 .0000000
5.3553845 2.0214610 .4695345
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000 .0000000
.2008720 .0776474
1.0000000 .0000000
.0000000 1.0000000
40.0062556 9.3434421 2.8365145 .9913531
.0019679 .0000000 .0000000 .0000000
.0140139 .0000000 .0000000 .0000000
.0591044 .0000000 .0000000 .0000000
.1815970 .0000000 .0000000 .0000000
.3759004 .1457794
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0561127
1.0000000
.2900000
1.0000000
.8700000
1.0000000
C:pz2p
pentuple zeta basis plus double polarization (Ahlrichs)
10
0 0 0 0 0 1 1 1 2 2
1 2 2 2 1 1 2 2 1 1
6 2 2 2 1 4 2 2 1 1
69878.3252650 10475.3482480 2384.9863261 675.5202814 220.3028159
79.4139307
.0000392 .0000000 .0000000 .0000000 .0000000 .0000000
.0003040 .0000000 .0000000 .0000000 .0000000 .0000000
.0015946 .0000000 .0000000 .0000000 .0000000 .0000000
.0066765 .0000000 .0000000 .0000000 .0000000 .0000000
.0236788 .0000000 .0000000 .0000000 .0000000 .0000000
.0718320 .0000000 .0000000 .0000000 .0000000 .0000000
30.8033819 12.6095313
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
5.3876356 2.3419261
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.7143460 .2818262
1.0000000
.0000000 1.0000000
.1088515
1.0000000 .0000000
106.2506215 25.1237401 7.9290068 2.8598920
.0008281
.0065080
.0296961
.0988884
1.1286219 .4623700
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1899461 .0761449
1.0000000 .0000000
.0000000 1.0000000
.4600000
1.0000000
1.390000
1.0000000
C:pz3d2f
pentuple zeta basis plus triple polarization plus 2 f (Ahlrichs)
13
0 0 0 0 0 1 1 1 2 2 2 3 3
1 2 2 2 1 1 2 2 1 1 1 1 1
6 2 2 2 1 4 2 2 1 1 1 1 1
69878.3252650 10475.3482480 2384.9863261 675.5202814 220.3028159
79.4139307
.0000392 .0000000 .0000000 .0000000 .0000000 .0000000
.0003040 .0000000 .0000000 .0000000 .0000000 .0000000
.0015946 .0000000 .0000000 .0000000 .0000000 .0000000
.0066765 .0000000 .0000000 .0000000 .0000000 .0000000
.0236788 .0000000 .0000000 .0000000 .0000000 .0000000
.0718320 .0000000 .0000000 .0000000 .0000000 .0000000
30.8033819 12.6095313
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
5.3876356 2.3419261
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.7143460 .2818262
1.0000000
.0000000 1.0000000
.1088515
1.0000000 .0000000
106.2506215 25.1237401 7.9290068 2.8598920
.0008281 .0000000 .0000000 .0000000 .0000000
.0065080 .0000000 .0000000 .0000000 .0000000
.0296961 .0000000 .0000000 .0000000 .0000000
.0988884 .0000000 .0000000 .0000000 .0000000
1.1286219 .4623700
1.0000000 .0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000 .0000000
.1899461 .0761449
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
1.84800000
1.0000000
0.6490000
1.0000000
0.2280000
1.0000000
1.419
1.0000000
0.485
1.0000000
H:pz3p
pentuple zeta (8s primitive set) plus triple polarization (Ahlrichs basis)
6
0 0 0 1 1 1
1 2 2 1 1 1
4 2 2 1 1 1
418.56108023 62.745732323 14.279648916 4.0418299129
.0026559
.0205875
.1069490
.4333780
1.3163925229 .47346270504
1.0000000 .0000000
.0000000 1.000000
.18280016580 .072884437787
1.0000000 .0000000
.0000000 1.000000
2.2920000
1.0000000
0.8380000
1.0000000
0.2920000
1.0000000
References for Basis sets:
A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571
The polarization functions for the pz3p2f basis were taken from
Dunnings correlation consistent PVQZ basis, f-function exponents
for the qz2p1f basis were taken from the PVTZ basis of Dunning.
H:PBS
(6.4)/[3.2] POLARIZED BASIS SET FROM SADLEJ
2
0 1
3 2
6 4
33.865014 5.094788 1.158786 0.325840 0.102741
0.0324000
0.0060680 0.0000000 0.0000000
0.0453160 0.0000000 0.0000000
0.2028460 0.0000000 0.0000000
0.5037090 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.158800 0.325800 0.102700 0.032400
0.1884400 0.0000000
0.8824200 0.0000000
0.0000000 0.1178000
0.0000000 0.0042000
C:PBS
(10.6.4)/[5.3.2] POLARIZED BASIS SET FROM SADLEJ
4
0 0 1 2
1 4 3 2
5 5 6 4
5240.6353 782.20480 178.35083 50.815942 16.823562
0.000937
0.007228
0.036344
0.130600
0.318931
6.175776 2.418049 0.511900 0.156590 0.047900
0.4387420 0.0000000 0.0000000 0.0000000
0.2149740 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
18.841800 4.159240 1.206710 0.385540 0.121940
0.038568
0.0138870 0.0000000 0.0000000
0.0862790 0.0000000 0.0000000
0.2887440 0.0000000 0.0000000
0.4994110 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.206700 0.385500 0.121900 0.038600
0.2628500 0.0000000
0.8043000 0.0000000
0.0000000 0.6535000
0.0000000 0.8636000
N:PBS
(10.6.4)/[5.3.2] POLARIZED BASIS FROM SADLEJ
4
0 0 1 2
1 4 3 2
5 5 6 4
8104.07160 1216.02150 277.23428 76.904023 25.874419
0.0008020
0.0061740
0.0312330
0.1151980
0.2969510
9.346767 3.579794 0.739610 0.222617 0.067006
0.4473490 0.0000000 0.0000000 0.0000000
0.2450030 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
26.868987 5.991227 1.750842 0.560511 0.175948
0.055231
0.0144780 0.0000000 0.0000000
0.0911560 0.0000000 0.0000000
0.2974200 0.0000000 0.0000000
0.4937960 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.75080 0.56050 0.17959 0.05520
0.2247700 0.0000000
0.6595600 0.0000000
0.0000000 0.8713600
0.0000000 0.7042200
O:PBS
(10.6.4)/[5.3.2] POLARIZED BASIS FROM SADLEJ
4
0 0 1 2
1 4 3 2
5 5 6 4
10662.2850 1599.70970 364.72526 103.65179 33.905805
0.0007990
0.0061530
0.0311570
0.1155960
0.3015520
12.287469 4.7568050 1.004271 0.300686 0.0900300
0.4448700 0.0000000 0.0000000 0.0000000
0.2431720 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
34.856463 7.843131 2.306249 0.723164 0.214882
0.063850
0.0156480 0.0000000 0.0000000
0.0981970 0.0000000 0.0000000
0.3077680 0.0000000 0.0000000
0.4924700 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2.30620 0.72320 0.21490 0.06390
0.2027000 0.0000000
0.5791000 0.0000000
0.0000000 0.7854500
0.0000000 0.5338700
F:PBS
(10.6.4)/[5.3.2] POLARIZED BASIS FROM SADLEJ
4
0 0 1 2
1 4 3 2
5 5 6 4
13521.523 2028.6916 462.37392 131.37366 42.974531
0.0008010
0.0061640
0.0312440
0.1160810
0.3035890
15.571440 6.032232 1.307215 0.388869 0.115680
0.4459040 0.0000000 0.0000000 0.0000000
0.2391150 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
44.147303 9.993426 2.953246 0.918597 0.266824
0.077500
0.0165090 0.0000000 0.0000000
0.1034810 0.0000000 0.0000000
0.3154810 0.0000000 0.0000000
0.4893530 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2.9532 0.9186 0.2668 0.0775
0.1835400 0.0000000
0.5105800 0.0000000
0.0000000 0.6992500
0.0000000 0.4292600
SI:PBS
(14.10.4)/[7.5.2] BASIS FROM SADLEJ
6
0 0 0 1 1 2
1 1 5 1 4 2
6 3 5 6 4 4
69379.23 10354.94 2333.88 657.14 214.30
77.6290
0.0007570
0.0059320
0.0310880
0.1249660
0.3868960
0.5548900
77.6290 30.631 12.801
0.1778820
0.6277560
0.2476310
3.9269 1.4523 0.2562 0.0943 0.0347
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
335.480 78.900 24.988 9.2197 3.6211
1.4513
0.0036160
0.0278660
0.1186780
0.2987500
0.4411920
0.3127010
0.5050 0.1863 0.0654 0.0230
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.5050 0.1863 0.0654 0.0230
0.2261000 0.0000000
1.0759000 0.0000000
0.0000000 0.1636000
0.0000000 0.1077000
P:PBS
(14.10.4)/[7.5.2] BASIS FROM SADLEJ
6
0 0 0 1 1 2
1 1 5 1 4 2
6 3 5 6 4 4
77492.43 11605.79 2645.96 754.98 248.75
91.157
0.0007870
0.0061090
0.0313680
0.1242910
0.3806820
0.5599890
91.157 36.226 15.211
0.1639970
0.6259270
0.2622110
4.7138 1.7827 0.3425 0.1246 0.0453
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
384.840 90.552 28.806 10.688 4.2521
1.7405
0.0003765
0.0290100
0.1229530
0.3064700
0.4413490
0.2958170
0.5979 0.2292 0.0838 0.0306
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.5979 0.2292 0.0838 0.0306
0.3093000 0.0000000
0.9715000 0.0000000
0.0000000 0.1278000
0.0000000 0.0774000
S:PBS
(14.10.4)/[7.5.2] BASIS FROM SADLEJ
6
0 0 0 1 1 2
1 1 5 1 4 2
6 3 5 6 4 4
99413.4 13961.7 3169.9 902.46 297.16
108.702
0.0007420
0.0057900
0.0299410
0.1189750
0.3682900
0.5774890
108.702 43.155 18.108
0.1429320
0.6246490
0.2834000
5.5705 2.1427 0.4340 0.1570 0.0568
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
495.04 117.22 37.507 13.910 5.5045
2.2433
0.0031710
0.0246430
0.1078450
0.2884890
0.4881080
0.3205170
0.7762 0.2919 0.1029 0.0363
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.7762 0.2919 0.1029 0.0363
0.2915000 0.0000000
0.8966000 0.0000000
0.0000000 0.1138000
0.0000000 0.0568000
CL:PBS
(14.10.4)/[7.5.2] BASIS FROM SADLEJ
6
0 0 0 1 1 2
1 1 5 1 4 2
6 3 5 6 4 4
105818.8 15872.0 3619.70 1030.80 339.910
124.538
0.0007430
0.0057540
0.0296740
0.1179910
0.3653190
0.5811460
124.538 49.514 20.806
0.1375430
0.6229200
0.2901060
6.4648 2.5254 0.5378 0.1935 0.0696
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
589.78 139.85 44.795 16.612 6.5995
2.7141
0.0029820
0.0233750
0.1039980
0.2844300
0.4506860
0.3230640
0.9528 0.3580 0.1250 0.0436
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.9528 0.3580 0.1250 0.0436
0.2853000 0.0000000
0.8169000 0.0000000
0.0000000 0.1013000
0.0000000 0.0430000
LI:PBS
(10.6.4)/[5.3.2] POLARIZED BASIS FROM SADLEJ
3
0 1 2
5 3 2
10 6 4
1359.4466 204.02647 46.549541 13.232594 4.286148
1.495542 0.542238 0.073968 0.028095 0.0106710
0.0008440 0.0000000 0.0000000 0.0000000 0.0000000
0.0064860 0.0000000 0.0000000 0.0000000 0.0000000
0.0324770 0.0000000 0.0000000 0.0000000 0.0000000
0.1174200 0.0000000 0.0000000 0.0000000 0.0000000
0.2945800 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.4495150 0.0000000 0.0000000 0.0000000
0.0000000 0.5422380 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
4.17 1.17256 0.32927 0.09271 0.02607
0.007331
0.0051120 0.0000000 0.0000000
0.0209070 0.0000000 0.0000000
0.0916720 0.0000000 0.0000000
0.4492600 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.32927 0.09271 0.02607 0.007331
0.1597570 0.0000000
1.4754840 0.0000000
0.0000000 0.3705780
0.0000000 0.0178470
BE:PBS
(10.6.4)/[5.3.2] POLARIZED BASIS FROM SADLEJ
4
0 0 1 2
1 4 3 2
5 5 6 4
2732.3281 410.31981 93.672648 26.587957 8.629560
0.0007450
0.0057220
0.0288800
0.1070760
0.2801010
3.056264 1.132424 0.181732 0.059170 0.019265
0.4454480 0.0000000 0.0000000 0.0000000
0.2802620 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
7.640 1.8636 0.45509 0.11107 0.027108
0.006616
0.0046300 0.0000000 0.0000000
0.0329610 0.0000000 0.0000000
0.1204040 0.0000000 0.0000000
0.3395230 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.45509 0.11107 0.027108 0.006616
0.1784800 0.0000000
1.0187600 0.0000000
0.0000000 0.4223640
0.0000000 0.0600330
NA:PBS
(14.10.4)/[7.5.2] POLARIZED BASIS FROM SADLEJ
6
0 0 0 1 1 2
1 1 5 1 4 2
6 3 5 6 4 4
36166.4 5372.58 1213.21 339.62 109.55
38.777
0.0010320
0.0080710
0.0421280
0.1697860
0.5146090
0.3798340
38.777 14.576 5.2699
0.3747630
0.5757710
0.1139280
1.8278 0.6199 0.0572 0.0240 0.0101
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
144.645 33.907 10.629 3.8239 1.4443
0.5526
0.0054570
0.0391380
0.1519240
0.3330980
0.4222840
0.2811970
0.1887 0.0465 0.0163 0.0057
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
1.4443 0.5526 0.1887 0.0465
0.3513790 0.0000000
0.3782730 0.0000000
0.0000000 0.0111800
0.0000000 0.2787510
MG:PBS
(14.10.4)/[7.5.2] POLARIZED BASIS FROM SADLEJ
6
0 0 0 1 1 2
1 1 5 1 4 2
6 3 5 6 4 4
43886.5 6605.37 1513.26 432.317 142.149
51.398
0.0009180
0.0070470
0.0359410
0.1414610
0.4267630
0.4979760
51.398 19.920 8.0247
0.2513550
0.6186710
0.1884160
2.5082 0.8715 0.1082 0.0401 0.0149
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
193.854 45.442 14.186 5.0575 1.8886
0.7227
0.0048020
0.0355160
0.1448930
0.3381790
0.4411040
0.2608490
0.2364 0.0934 0.0348 0.0130
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
1.8886 0.7227 0.2364 0.0934
0.3209750 0.0000000
0.3068390 0.0000000
0.0000000 0.0280440
0.0000000 0.1785540
K:PBS
(15.13.4)/[9.7.2] POLARIZED BASIS FROM SADLEJ
5
0 0 1 1 2
3 6 2 5 2
9 6 8 5 4
151351.9 22745.91 5227.166 1500.188 495.4703
180.9008 71.21769 29.38428 8.699243
0.0002585 0.0000745 -0.0000245
0.0019920 0.0005698 -0.0001882
0.0101469 0.0029599 -0.0009718
0.0403666 0.0117604 -0.0039039
0.1273002 0.0400206 -0.0131897
0.2985825 0.1023769 -0.0347707
0.4185002 0.2050881 -0.0700552
0.2370813 0.1351508 -0.0525456
0.0202067 -0.5025714 0.2420632
3.473304 0.814562 0.318915 0.035484 0.016390
0.007570
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
868.3903 205.5765 65.9123 24.59863 9.882281
4.116751 1.556004 0.612188
0.0023351 0.0001788
0.0187544 0.0057641
0.0865586 0.0274699
0.2502799 0.0813920
0.4300397 0.1513598
0.3511437 0.1082711
0.0664197 -0.2619370
-0.0512530 -0.5840310
0.223053 0.08126 0.02961 0.01079 0.00393
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
0.61219 0.22305 0.02961 0.01079
0.5723700 0.0000000
0.6652800 0.0000000
0.0000000 0.3765800
0.0000000 0.3729500
CA:PBS
(15.13.4)/[9.7.2] POLARIZED BASIS FROM SADLEJ
5
0 0 1 1 2
3 6 2 5 2
9 6 8 5 4
171297.15 25997.43 5996.480 1714.730 563.6532
204.9460 80.45147 33.14092 9.879146
0.0002510 -0.0000731 0.0000251
0.0019090 -0.0005518 0.0001906
0.0097392 -0.0028696 0.0009853
0.0391060 -0.0115111 0.0039962
0.1244994 -0.0394741 0.0136087
0.2952087 -0.1021232 0.0362825
0.4195611 -0.2061724 0.0737642
0.2427536 -0.1414723 0.0575850
0.0215154 0.4959007 -0.2526893
3.994670 0.985343 0.411616 0.065605 0.026740
0.010620
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
1003.027 237.8239 76.56948 28.73768 11.63688
4.903208 1.923370 0.780058
0.0022207 -0.0007275
0.0178648 -0.0058537
0.0827314 -0.0279479
0.2419521 -0.0840570
0.4242078 -0.1590285
0.3585782 -0.1215982
0.0750382 0.2485835
0.0045102 0.5954336
0.293764 0.11063 0.04166 0.01569 0.00591
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
0.78006 0.29376 0.04166 0.01569
0.5187000 0.0000000
0.5658700 0.0000000
0.0000000 0.3333500
0.0000000 0.1408900
RB:PBS
(18.15.10)/[11.9.4] POLARIZED BASIS FROM SADLEJ
6
0 0 1 1 2 2
4 7 3 6 2 2
11 7 9 6 6 4
432918.4 65814.05 15362.04 4506.950 1533.262
581.0960 240.2168 106.1112 40.82235 18.69521
7.850894
0.0003702 -0.0001170 0.0000474 0.0000160
0.0027958 -0.0008825 0.0003577 0.0001208
0.0138520 -0.0044259 0.0017934 0.0006053
0.0525392 -0.0170923 0.0069599 0.0023542
0.1548470 -0.0542487 0.0222237 0.0075095
0.3266449 -0.1318217 0.0553560 0.0188356
0.3942463 -0.2270311 0.0991963 0.0337959
0.1884079 -0.1210690 0.0590832 0.0208811
0.0169109 0.4500893 -0.2849879 -0.1045566
-0.0027738 0.6067418 -0.5616608 -0.2150989
0.0015422 0.1309709 0.0689380 0.0261794
3.946150 1.844039 0.0692172 0.276767 0.038890
0.019632 0.009910
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
3772.360 896.8498 291.1774 111.1665 46.59779
20.61947 8.545803 3.727807 1.626088
0.0022490 -0.0009326 -0.0002799
0.0184178 -0.0076486 -0.0022837
0.0870550 -0.0375836 -0.0113521
0.2573574 -0.1157393 -0.0348942
0.4345148 -0.2156986 -0.0669017
0.3247940 -0.1012843 -0.0258668
0.0629600 0.3833983 0.1441241
-0.0030106 0.5723888 0.2591167
0.0022704 0.1849965 -0.0224242
0.608154 0.211257 0.073385 0.025492 0.008855
0.003080
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
132.3326 38.80142 14.10538 5.536616 2.239668
0.859432
0.0195685 0.0000000
0.1189378 0.0000000
0.3295870 0.0000000
0.4546232 0.0000000
0.0000000 0.2973777
0.0000000 0.0591820
0.60815 0.21126 0.02549 0.00886
0.0803100 0.0000000
0.1031300 0.0000000
0.0000000 0.4448800
0.0000000 0.3769800
SR:PBS
(18.15.10)/[11.9.4] POLARIZED BASIS FROM SADLEJ
6
0 0 1 1 2 2
4 7 3 6 2 2
11 7 9 6 6 4
447503.8 68033.85 15907.65 4680.181 1596.108
605.0268 249.6655 110.2371 42.34581 19.32749
7.943752
0.0003798 -0.0001203 -0.0000491 0.0000174
0.0028661 -0.0009069 -0.0003708 0.0001318
0.0141474 -0.0045334 -0.0018536 0.0006578
0.0533898 -0.0174169 -0.0071557 0.0025467
0.1567703 -0.0551668 -0.0228119 0.0081037
0.3300455 -0.1339385 -0.0567806 0.0203430
0.3942621 -0.2298919 -0.1015780 0.0363698
0.1828827 -0.1140530 -0.0563682 0.0211538
0.0156887 0.4696420 0.3036405 -0.1180747
-0.0026167 0.5982430 0.5673199 0.2289793
0.0014832 0.1203188 -0.1357764 0.0548220
3.997927 1.933314 0.716335 0.305817 0.054875
0.022944 0.009593
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
3942.235 935.3613 303.6026 115.8908 48.56029
21.49991 8.946984 3.869650 1.617732
0.0023006 0.0009647 -0.0003111
0.0188799 0.0079381 -0.0025477
0.0890580 0.0389159 -0.0126331
0.2622162 0.1196339 -0.0388058
0.4375272 0.2200890 -0.0734370
0.3176983 0.0948126 -0.0252119
0.0589489 -0.4042590 0.1658146
-0.0025145 -0.5806063 0.2875260
0.0019810 -0.1588206 -0.0807917
0.641983 0.238495 0.088767 0.033039 0.012297
0.004577
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
137.7742 40.44428 14.68809 5.752129 2.324955
0.889111
0.0208295 0.0000000
0.1258918 0.0000000
0.3443574 0.0000000
0.4614710 0.0000000
0.0000000 0.2762676
0.0000000 0.0443842
0.64198 0.23850 0.03304 0.01230
0.8349200 0.0000000
0.8083100 0.0000000
0.0000000 0.3940000
0.0000000 0.1110900
BR:PBS
(15.12.9.4)/[9.7.4.2.2] POLARIZED BASIS FROM SADLEJ
7
0 0 1 1 2 2 3
4 5 3 4 2 2 2
10 5 8 4 5 4 4
379677.70 56125.180 12967.35 3836.082 1331.996
508.0421 207.7812 90.42185 33.00437 14.35639
0.0003842 -0.0001208 0.0000480 -0.0000147
0.0030003 -0.0009411 0.0003749 -0.0001147
0.0148907 -0.0047442 0.0018827 -0.0005766
0.0547746 -0.0177026 0.0070977 -0.0021735
0.1567715 -0.0549918 0.0220139 -0.0067547
0.3328099 -0.1333894 0.0553369 -0.0170164
0.3985678 -0.2345111 0.0995058 -0.0308665
0.1765368 -0.0972103 0.0498142 -0.0156180
0.0124906 0.5425917 -0.3574409 0.1175750
-0.0017219 0.5718584 -0.5171876 0.1828625
4.728525 2.032967 0.412706 0.156142 0.059074
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
3167.91 762.5044 249.3963 95.23177 39.923010
17.78166 7.677264 3.342064
0.0024643 -0.0009940 0.0002588
0.0195907 -0.0079501 0.0020438
0.0911694 -0.0382891 0.0100386
0.2656020 -0.1169117 0.0302452
0.4355430 -0.2090161 0.0565897
0.3117761 -0.0968376 0.0195855
0.0602091 0.3512283 -0.1056535
-0.0019929 0.5698537 -0.2254965
1.442422 0.44232 0.137772 0.042913
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
96.150010 27.839080 9.851067 3.610187 1.251544
0.0265128 0.0000000
0.1500642 0.0000000
0.3804896 0.0000000
0.0000000 0.4802772
0.0000000 0.2478854
1.442400 0.442300 0.137800 0.042900
0.0039500 0.0000000
0.8038800 0.0000000
0.0000000 0.1348000
0.0000000 0.0623100
27.839100 9.851070 3.610190 1.251540
0.0284410 0.0000000
0.1212280 0.0000000
0.0000000 0.2527710
0.0000000 0.2215790
I:PBS
(19.15.12.4)/[11.9.6.2] POLARIZED BASIS FROM SADLEJ
10
0 0 1 1 2 2 2 2 3 3
5 6 4 5 2 2 1 1 1 1
13 6 10 5 4 4 2 2 2 2
1024924.8 154843.13 35646.336 10272.630 3434.4769
1284.4313 525.64189 230.74127 87.255217 39.494464
14.254520 7.6466089 3.0500598
-0.0003112 0.0001012 -0.0000451 -0.0000203 0.0000069
-0.0023822 0.0007736 -0.0003451 -0.0001556 0.0000529
-0.0121028 0.0039784 -0.0017715 -0.0007992 0.0002719
-0.0473906 0.0158201 -0.0070961 -0.0032017 0.0010883
-0.1443574 0.0517979 -0.0233084 -0.0105449 0.0035900
-0.3164481 0.1298812 -0.0602625 -0.0273582 0.0093065
-0.4018988 0.2340313 -0.1124651 -0.0516988 0.0176738
-0.2058581 0.1378589 -0.0761724 -0.0355751 0.0121096
-0.0195178 -0.4704590 0.3515680 0.1753485 -0.0605902
0.0035105 -0.6244144 0.6449758 0.3578347 -0.1275278
-0.0021503 -0.1186834 -0.4140994 -0.3285772 0.1280144
0.0019077 0.0377119 -0.8084290 -0.9202006 0.3725377
-0.0017174 -0.0247635 -0.1559773 0.2478261 -0.1394091
1.7326181 0.8768236 0.6349930 0.2564976 0.1061169
0.0439022
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
7299.0410 1767.8671 590.09433 231.49387 101.73176
47.569119 22.275404 10.840897 5.2379498 2.5466334
0.0026316 0.0012293 0.0005366 0.0001599
0.0204925 0.0096738 0.0042285 0.0012612
0.0932057 0.0455881 0.0200867 0.0059946
0.2616339 0.1356119 0.0603974 0.0180769
0.4158847 0.2345662 0.1067446 0.0320064
0.3128182 0.1201292 0.0467467 0.0137283
0.0714857 -0.3495375 -0.2201150 -0.0700630
0.0010960 -0.5837640 -0.4207903 -0.1360543
0.0006345 -0.2062012 0.0628580 0.0381252
-0.0003811 -0.8572306 0.6434501 0.2700960
1.2106848 0.5744092 0.2465331 0.0913532 0.0338511
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
370.37639 109.71047 41.199216 17.284607
0.0160789 0.0066648
0.1091329 0.0461780
0.3277467 0.1405037
0.4658406 0.1865116
7.8154415 3.7428153 1.6595878 0.6526591
0.2640157 0.0108920
0.0438970 0.3827473
0.0030830 0.5259328
-0.0004230 0.2222319
0.574409 0.246533
0.2480650
1.0729530
0.091353 0.033851
0.1366340
0.0543600
7.815442 3.742815
0.0038960
0.1978390
1.659588 0.652659
0.4082540
0.2750830
SE:641d
(14.11.6)/[6.4.2] contracted Dunning basis (JCC 1990,10,1206)
8
0 0 0 1 1 1 2 2
1 2 3 1 1 2 1 1
8 3 3 6 3 2 5 1
560600.0 84010.00 19030.00 5419.000 1792.000
659.5000 262.0000 108.6000
0.0002200
0.0017000
0.0088300
0.0350800
0.1126600
0.2847100
0.4334800
0.3114000
33.66000 14.45000 4.378000
0.4682300 0.0000000
1.0926100 0.0000000
0.0000000 1.0000000
1.876000 0.359200 0.136700
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4114.000 980.4000 310.7000 114.2000 46.26000
19.87000
0.0011700
0.0098500
0.0517700
0.1786900
0.3250400
0.3608900
8.309000 3.598000 1.522000
0.2148800 0.0000000 0.0000000
0.3962900 0.0000000 0.0000000
0.2250800 0.0000000 0.0000000
0.403200 0.123100
1.0000000 0.0000000
0.0000000 1.0000000
94.03000 26.79000 9.336000 3.383000 1.1450000
0.0206300 0.0000000
0.1222700 0.0000000
0.3197200 0.0000000
0.4173800 0.0000000
0.2318400 0.0000000
0.315000
1.0000000
SE:641d+
(14.11.6)/[6.4.2] Dunning basis (JCC 1990,10,1206) +sp(diffuse)
9
0 0 0 0 1 1 1 2 2
1 2 3 1 1 1 3 1 1
8 3 3 1 6 3 3 5 1
560600.0 84010.00 19030.00 5419.000 1792.000
659.5000 262.0000 108.6000
0.0002200
0.0017000
0.0088300
0.0350800
0.1126600
0.2847100
0.4334800
0.3114000
33.66000 14.45000 4.378000
0.4682300 0.0000000
1.0926100 0.0000000
0.0000000 1.0000000
1.876000 0.359200 0.136700
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.022000
1.0000000
4114.000 980.4000 310.7000 114.2000 46.26000
19.87000
0.0011700
0.0098500
0.0517700
0.1786900
0.3250400
0.3608900
8.309000 3.598000 1.522000
0.2148800 0.0000000 0.0000000
0.3962900 0.0000000 0.0000000
0.2250800 0.0000000 0.0000000
0.403200 0.123100 0.022000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
94.03000 26.79000 9.336000 3.383000 1.1450000
0.0206300 0.0000000
0.1222700 0.0000000
0.3197200 0.0000000
0.4173800 0.0000000
0.2318400 0.0000000
0.315000
1.0000000
SE:962d
(14.11.6)/[9.6.3] contracted Dunning basis (JCC 1990,10,1206)
9
0 0 0 0 1 1 1 2 2
1 2 3 3 1 3 2 2 1
6 2 3 3 6 3 2 5 1
560600.0 84010.00 19030.00 5419.000 1792.000
659.5000
0.0002200
0.0017000
0.0088300
0.0350800
0.1126600
0.2847100
262.0000 108.6000
0.4334800 0.0000000
0.0000000 0.3114000
33.66000 14.45000 4.378000
0.4682300 0.0000000 0.0000000
0.0000000 1.0926100 0.0000000
0.0000000 0.0000000 1.0000000
1.876000 0.359200 0.136700
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4114.000 980.4000 310.7000 114.2000 46.26000
19.87000
0.0011700
0.0098500
0.0517700
0.1786900
0.3250400
0.3608900
8.309000 3.598000 1.522000
0.2148800 0.0000000 0.0000000
0.0000000 0.3962900 0.0000000
0.0000000 0.0000000 0.2250800
0.403200 0.123100
1.0000000 0.0000000
0.0000000 1.0000000
94.03000 26.79000 9.336000 3.383000 1.1450000
0.0206300 0.0000000
0.1222700 0.0000000
0.3197200 0.0000000
0.4173800 0.0000000
0.0000000 0.2318400
0.315000
1.0000000
SE:962d+
(14.11.6)/[9.6.3] contracted Dunning (JCC 1990,10,1206) + sp(diff)
10
0 0 0 0 0 1 1 1 2 2
1 2 3 3 1 1 3 3 2 1
6 2 3 3 1 6 3 3 5 1
560600.0 84010.00 19030.00 5419.000 1792.000
659.5000
0.0002200
0.0017000
0.0088300
0.0350800
0.1126600
0.2847100
262.0000 108.6000
0.4334800 0.0000000
0.0000000 0.3114000
33.66000 14.45000 4.378000
0.4682300 0.0000000 0.0000000
0.0000000 1.0926100 0.0000000
0.0000000 0.0000000 1.0000000
1.876000 0.359200 0.136700
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.022000
1.0000000
4114.000 980.4000 310.7000 114.2000 46.26000
19.87000
0.0011700
0.0098500
0.0517700
0.1786900
0.3250400
0.3608900
8.309000 3.598000 1.522000
0.2148800 0.0000000 0.0000000
0.0000000 0.3962900 0.0000000
0.0000000 0.0000000 0.2250800
0.403200 0.123100 0.022000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
94.03000 26.79000 9.336000 3.383000 1.1450000
0.0206300 0.0000000
0.1222700 0.0000000
0.3197200 0.0000000
0.4173800 0.0000000
0.0000000 0.2318400
0.315000
1.0000000
SE:962fd
(14.11.6.1)/[9.6.3.1] contracted Dunning basis (JCC 1990,10,1206)
10
0 0 0 0 1 1 1 2 2 3
1 2 3 3 1 3 2 2 1 1
6 2 3 3 6 3 2 5 1 1
560600.0 84010.00 19030.00 5419.000 1792.000
659.5000
0.0002200
0.0017000
0.0088300
0.0350800
0.1126600
0.2847100
262.0000 108.6000
0.4334800 0.0000000
0.0000000 0.3114000
33.66000 14.45000 4.378000
0.4682300 0.0000000 0.0000000
0.0000000 1.0926100 0.0000000
0.0000000 0.0000000 1.0000000
1.876000 0.359200 0.136700
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4114.000 980.4000 310.7000 114.2000 46.26000
19.87000
0.0011700
0.0098500
0.0517700
0.1786900
0.3250400
0.3608900
8.309000 3.598000 1.522000
0.2148800 0.0000000 0.0000000
0.0000000 0.3962900 0.0000000
0.0000000 0.0000000 0.2250800
0.403200 0.123100
1.0000000 0.0000000
0.0000000 1.0000000
94.03000 26.79000 9.336000 3.383000 1.1450000
0.0206300 0.0000000
0.1222700 0.0000000
0.3197200 0.0000000
0.4173800 0.0000000
0.0000000 0.2318400
0.315000
1.0000000
0.400000
1.0000000
SE:962fd+
(14.11.6.1)/[9.6.3.1] contracted Dunning (JCC 1990,10,1206) + sp diff.
11
0 0 0 0 0 1 1 1 2 2 3
1 2 3 3 1 1 3 3 2 1 1
6 2 3 3 1 6 3 3 5 1 1
560600.0 84010.00 19030.00 5419.000 1792.000
659.5000
0.0002200
0.0017000
0.0088300
0.0350800
0.1126600
0.2847100
262.0000 108.6000
0.4334800 0.0000000
0.0000000 0.3114000
33.66000 14.45000 4.378000
0.4682300 0.0000000 0.0000000
0.0000000 1.0926100 0.0000000
0.0000000 0.0000000 1.0000000
1.876000 0.359200 0.136700
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.022000
1.0000000
4114.000 980.4000 310.7000 114.2000 46.26000
19.87000
0.0011700
0.0098500
0.0517700
0.1786900
0.3250400
0.3608900
8.309000 3.598000 1.522000
0.2148800 0.0000000 0.0000000
0.0000000 0.3962900 0.0000000
0.0000000 0.0000000 0.2250800
0.403200 0.123100 0.022000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
94.03000 26.79000 9.336000 3.383000 1.1450000
0.0206300 0.0000000
0.1222700 0.0000000
0.3197200 0.0000000
0.4173800 0.0000000
0.0000000 0.2318400
0.315000
1.0000000
0.400000
1.0000000
H:TZP
JG DUNNING [5S3P] set with one p exponent
2
0 1
3 1
5 1
74.6900000 11.2300000 2.5460000 0.7130000 0.2249000
0.0253740 0.0000000 0.0000000
0.1896840 0.0000000 0.0000000
0.8529330 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.7500000
1.0000000
C:TZP
JG DUNNING [5S3P] set with one d exponent
3
0 1 2
5 3 1
11 6 1
9471.0000000 1398.0000000 307.5000000 84.5400000 26.9100000
9.4090000 9.4090000 3.5000000 1.0680000 0.4002000
0.1351000
0.0007760 0.0000000 0.0000000 0.0000000 0.0000000
0.0062180 0.0000000 0.0000000 0.0000000 0.0000000
0.0335750 0.0000000 0.0000000 0.0000000 0.0000000
0.1342780 0.0000000 0.0000000 0.0000000 0.0000000
0.3936680 0.0000000 0.0000000 0.0000000 0.0000000
0.5441690 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2480750 0.0000000 0.0000000 0.0000000
0.0000000 0.7828440 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
25.3700000 5.7760000 1.7870000 0.6577000 0.2480000
0.0910600
0.0162950 0.0000000 0.0000000
0.1020980 0.0000000 0.0000000
0.3402280 0.0000000 0.0000000
0.6682690 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.6540000
1.0000000
C:TZP+
JG DUNNING [5S3P] set with one d exponent + sp(diff)
3
0 1 2
6 4 1
12 7 1
9471.0000000 1398.0000000 307.5000000 84.5400000 26.9100000
9.4090000 9.4090000 3.5000000 1.0680000 0.4002000
0.1351000 0.0450000
0.0007760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0062180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0335750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.1342780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3936680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5441690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2480750 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.7828440 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
25.3700000 5.7760000 1.7870000 0.6577000 0.2480000
0.0910600 0.0304000
0.0162950 0.0000000 0.0000000 0.0000000
0.1020980 0.0000000 0.0000000 0.0000000
0.3402280 0.0000000 0.0000000 0.0000000
0.6682690 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.6540000
1.0000000
B:TZP
JG DUNNING [5S3P] set with one d exponent
3
0 1 2
5 3 1
11 6 1
6250.0000000 916.1000000 202.2000000 55.8300000 17.8600000
6.2530000 6.2530000 2.3120000 0.6824000 0.2604000
0.0894000
0.0007980 0.0000000 0.0000000 0.0000000 0.0000000
0.0064100 0.0000000 0.0000000 0.0000000 0.0000000
0.0342990 0.0000000 0.0000000 0.0000000 0.0000000
0.1354870 0.0000000 0.0000000 0.0000000 0.0000000
0.3885320 0.0000000 0.0000000 0.0000000 0.0000000
0.5477580 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2326430 0.0000000 0.0000000 0.0000000
0.0000000 0.7972190 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
15.4600000 3.4830000 1.0660000 0.3928000 0.1503000
0.0572200
0.0168220 0.0000000 0.0000000
0.1008780 0.0000000 0.0000000
0.3368950 0.0000000 0.0000000
0.6723170 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.3860000
1.0000000
N:TZP
JG DUNNING [5S3P] set with one d exponents
3
0 1 2
5 3 1
11 6 1
13520.0000000 1999.0000000 440.0000000 120.9000000 38.4700000
13.4600000 13.4600000 4.9930000 1.5690000 0.5800000
0.1923000
0.0007600 0.0000000 0.0000000 0.0000000 0.0000000
0.0060760 0.0000000 0.0000000 0.0000000 0.0000000
0.0328470 0.0000000 0.0000000 0.0000000 0.0000000
0.1323960 0.0000000 0.0000000 0.0000000 0.0000000
0.3932610 0.0000000 0.0000000 0.0000000 0.0000000
0.5463390 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2520360 0.0000000 0.0000000 0.0000000
0.0000000 0.7793850 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
35.9100000 8.4800000 2.7060000 0.9921000 0.3727000
0.1346000
0.0169160 0.0000000 0.0000000
0.1022000 0.0000000 0.0000000
0.3381340 0.0000000 0.0000000
0.6692810 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.8000000
1.0000000
O:TZP
JG Dunning [5S3P] set with one d exponent
3
0 1 2
5 3 1
11 6 1
18050.0000000 2660.0000000 585.7000000 160.9000000 51.1600000
17.9000000 17.9000000 6.6390000 2.0770000 0.7736000
0.2558000
0.0007570 0.0000000 0.0000000 0.0000000 0.0000000
0.0060660 0.0000000 0.0000000 0.0000000 0.0000000
0.0327820 0.0000000 0.0000000 0.0000000 0.0000000
0.1326090 0.0000000 0.0000000 0.0000000 0.0000000
0.3968390 0.0000000 0.0000000 0.0000000 0.0000000
0.5425720 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2624900 0.0000000 0.0000000 0.0000000
0.0000000 0.7698280 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
49.8300000 11.4900000 3.6090000 1.3210000 0.4821000
0.1651000
0.0163580 0.0000000 0.0000000
0.1064530 0.0000000 0.0000000
0.3493020 0.0000000 0.0000000
0.6571830 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.8500000
1.0000000
O:TZP+
JG Dunning [5S3P] set with one d exponent +sp(diff)
3
0 1 2
6 4 1
12 7 1
18050.0000000 2660.0000000 585.7000000 160.9000000 51.1600000
17.9000000 17.9000000 6.6390000 2.0770000 0.7736000
0.2558000 0.0853000
0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0060660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0327820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.1326090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3968390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5425720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2624900 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.7698280 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
49.8300000 11.4900000 3.6090000 1.3210000 0.4821000
0.1651000 0.0550000
0.0163580 0.0000000 0.0000000 0.0000000
0.1064530 0.0000000 0.0000000 0.0000000
0.3493020 0.0000000 0.0000000 0.0000000
0.6571830 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
0.8500000
1.0000000
F:TZP
JG DUNNING [5S3P] set with one d exponent
3
0 1 2
5 3 1
11 6 1
23340.0000000 3431.0000000 757.7000000 209.2000000 66.7000000
23.3700000 23.3700000 8.6240000 2.6920000 1.0090000
0.3312000
0.0007570 0.0000000 0.0000000 0.0000000 0.0000000
0.0060810 0.0000000 0.0000000 0.0000000 0.0000000
0.0326360 0.0000000 0.0000000 0.0000000 0.0000000
0.1317040 0.0000000 0.0000000 0.0000000 0.0000000
0.3962400 0.0000000 0.0000000 0.0000000 0.0000000
0.5436720 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2648930 0.0000000 0.0000000 0.0000000
0.0000000 0.7679250 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
65.6600000 15.2200000 4.7880000 1.7320000 0.6206000
0.2070000
0.0160370 0.0000000 0.0000000
0.1056970 0.0000000 0.0000000
0.3502270 0.0000000 0.0000000
0.6581950 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000
1.0000000
SI:TZP
(12s8p/6s5p) [MC JCP 1980,72,5639]
7
0 0 0 0 1 1 2
1 1 2 2 2 3 1
6 3 2 2 6 3 1
69379.2300000 10354.9400000 2333.8800000 657.1400000 214.3000000
77.6290000000
.0007570 .0000000 .0000000 .0000000 .0000000 .0000000
.0059320 .0000000 .0000000 .0000000 .0000000 .0000000
.0310880 .0000000 .0000000 .0000000 .0000000 .0000000
.1249670 .0000000 .0000000 .0000000 .0000000 .0000000
.3868970 .0000000 .0000000 .0000000 .0000000 .0000000
.5548880 .0000000 .0000000 .0000000 .0000000 .0000000
77.6290000 30.6310000 12.8010000
.1778810 .0000000 .0000000 .0000000 .0000000
.6277650 .0000000 .0000000 .0000000 .0000000
.2476230 .0000000 .0000000 .0000000 .0000000
3.926900 1.4523000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.2562000 .0943000
1.0000000
.0000000 1.0000000
335.4800000 78.90000000 24.9880000 9.21970000 3.6211000
1.451300000
.0088660 .0000000 .0000000 .0000000 .0000000
.0682990 .0000000 .0000000 .0000000 .0000000
.2909580 .0000000 .0000000 .0000000 .0000000
.7321160 .0000000 .0000000 .0000000 .0000000
.0000000 .6198790 .0000000 .0000000 .0000000
.0000000 .4391480 .0000000 .0000000 .0000000
0.5050000 .1863000 .06540000
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000
.4000000
1.0000000
SI:TZ
(12s8p/6s5p) [MC JCP 1980,72,5639]
6
0 0 0 0 1 1
1 1 2 2 2 3
6 3 2 2 6 3
69379.2300000 10354.9400000 2333.8800000 657.1400000 214.3000000
77.6290000000
.0007570 .0000000 .0000000 .0000000 .0000000 .0000000
.0059320 .0000000 .0000000 .0000000 .0000000 .0000000
.0310880 .0000000 .0000000 .0000000 .0000000 .0000000
.1249670 .0000000 .0000000 .0000000 .0000000 .0000000
.3868970 .0000000 .0000000 .0000000 .0000000 .0000000
.5548880 .0000000 .0000000 .0000000 .0000000 .0000000
77.6290000 30.6310000 12.8010000
.1778810 .0000000 .0000000 .0000000 .0000000
.6277650 .0000000 .0000000 .0000000 .0000000
.2476230 .0000000 .0000000 .0000000 .0000000
3.926900 1.4523000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.2562000 .0943000
1.0000000
.0000000 1.0000000
335.4800000 78.90000000 24.9880000 9.21970000 3.6211000
1.451300000
.0088660 .0000000 .0000000 .0000000 .0000000
.0682990 .0000000 .0000000 .0000000 .0000000
.2909580 .0000000 .0000000 .0000000 .0000000
.7321160 .0000000 .0000000 .0000000 .0000000
.0000000 .6198790 .0000000 .0000000 .0000000
.0000000 .4391480 .0000000 .0000000 .0000000
0.5050000 .1863000 .06540000
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.0000000 .0000000 1.0000000 .0000000
P:TZP
(12s8p/6s5p), McLean Chandler JCP 1980,72,5639
8
0 0 0 0 1 1 1 2
1 1 2 2 1 2 2 1
6 3 2 2 5 3 2 1
77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000
91.1570000000
.0007870 .0000000 .0000000 .0000000 .0000000 .0000000
.0061070 .0000000 .0000000 .0000000 .0000000 .0000000
.0313730 .0000000 .0000000 .0000000 .0000000 .0000000
.1242390 .0000000 .0000000 .0000000 .0000000 .0000000
.3808930 .0000000 .0000000 .0000000 .0000000 .0000000
.5598120 .0000000 .0000000 .0000000 .0000000 .0000000
91.15700000 36.2260000 15.2110000
.1639860 .0000000 .0000000 .0000000 .0000000
.6259500 .0000000 .0000000 .0000000 .0000000
.2621960 .0000000 .0000000 .0000000 .0000000
4.7138000 1.7827000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.3425000 .1246000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
384.8400000 90.55200000 28.8060000 10.6880000 4.2521000
.0032400 .0000000 .0000000 .0000000 .0000000
.0249250 .0000000 .0000000 .0000000 .0000000
.1056970 .0000000 .0000000 .0000000 .0000000
.2632290 .0000000 .0000000 .0000000 .0000000
.7190530 .0000000 .0000000 .0000000 .0000000
4.2521000 1.740500 .59790000
-1.6127390 .0000000 .0000000 .0000000
1.2050830 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2292000 .0838000
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.4500000
1.0000000
P:TZ
(12s9p/6s5p), McLean Chandler JCP 1980,72,5639
7
0 0 0 0 1 1 1
1 1 2 2 1 2 2
6 3 2 2 5 3 2
77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000
91.1570000000
.0007870 .0000000 .0000000 .0000000 .0000000 .0000000
.0061070 .0000000 .0000000 .0000000 .0000000 .0000000
.0313730 .0000000 .0000000 .0000000 .0000000 .0000000
.1242390 .0000000 .0000000 .0000000 .0000000 .0000000
.3808930 .0000000 .0000000 .0000000 .0000000 .0000000
.5598120 .0000000 .0000000 .0000000 .0000000 .0000000
91.15700000 36.2260000 15.2110000
.1639860 .0000000 .0000000 .0000000 .0000000
.6259500 .0000000 .0000000 .0000000 .0000000
.2621960 .0000000 .0000000 .0000000 .0000000
4.7138000 1.7827000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.3425000 .1246000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
384.8400000 90.55200000 28.8060000 10.6880000 4.2521000
.0032400 .0000000 .0000000 .0000000 .0000000
.0249250 .0000000 .0000000 .0000000 .0000000
.1056970 .0000000 .0000000 .0000000 .0000000
.2632290 .0000000 .0000000 .0000000 .0000000
.7190530 .0000000 .0000000 .0000000 .0000000
4.2521000 1.740500 .59790000
-1.6127390 .0000000 .0000000 .0000000
1.2050830 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2292000 .0838000
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
O:II-IGLO
Huzinaga 9s/5s (51111) 5p/4p (2111) +1d (1.0)
3
0 1 2
5 4 1
9 5 1
8046.1590000 1211.9849000 279.5249100 80.9329960 26.9342700
9.8393320 3.8340374 .95681143 .28899604
0.0011346 0.0000000 0.0000000 0.0000000 0.0000000
0.0086365 0.0000000 0.0000000 0.0000000 0.0000000
0.0422979 0.0000000 0.0000000 0.0000000 0.0000000
0.1476031 0.0000000 0.0000000 0.0000000 0.0000000
0.3514764 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
34.9066140 7.8465639 2.3049855 .72205670 .21525878
0.0156177 0.0000000 0.0000000 0.0000000
0.9828103 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
1.0000000
1.0000000
CL:TZP
(12s9p/6s5p), McLean Chandler JCP 1980,72,5639
5
0 0 1 1 2
1 5 1 4 1
6 7 5 5 1
105818.8000000 15872.00000 3619.70000 1030.800000 339.910000
124.5380000
0.0007430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0057530 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0296760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.1180100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3652300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5812210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
124.5380000 49.5140000 20.8060000 6.46480000 2.52540000
0.5378000 0.1935000
0.1375480 0.0000000 0.0000000 0.0000000 0.0000000
0.6228810 0.0000000 0.0000000 0.0000000 0.0000000
0.2901430 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
589.7800000000 139.8500000 44.7950000 16.61200000 6.59950000
0.0027600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0215360 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0959160 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.2623150 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.7268110 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
6.599500000 2.7141000 0.9528000 0.35800000 0.12500000
-1.5649240 0.0000000 0.0000000 0.0000000 0.0000000
1.4957780 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.6500000
1.0000000
V:3-21G
3-21G basis, Dobbs, Hehre, JCC 1987,8,861
5
0 0 1 1 2
2 3 2 2 2
6 6 6 3 3
2563.877 387.5340 84.59823 109.7938 23.76921
7.122961
0.0639475 0.0000000
0.3775940 0.0000000
0.6805421 0.0000000
0.0000000 -.1098355
0.0000000 0.1007070
0.0000000 0.9556327
6.981204 2.219839 0.719803 0.631262 .08006166
.02886489
-.2884588 0.0000000 0.0000000
0.3364357 0.0000000 0.0000000
0.8481903 0.0000000 0.0000000
0.0000000 -.2364899 0.0000000
0.0000000 1.0977210 0.0000000
0.0000000 0.0000000 1.0000000
109.7938 23.76921 7.122961 6.981204 2.219839
0.719803
0.1384210 0.0000000
0.5504894 0.0000000
0.4824165 0.0000000
0.0000000 .02182075
0.0000000 0.4567616
0.0000000 0.6186750
0.631262 .08006166 .02886489
.00018995 0.0000000
0.9999396 0.0000000
0.0000000 1.0000000
8.342917 2.032944 0.4957115
0.2640620 0.0000000
0.8539665 0.0000000
0.0000000 1.0000000
P:TZ2PJB
JB (12s9p)/[6s5p] (McL,Ch) plus two d exponents (JCP 83, 5721 (1985))
8
0 0 0 0 1 1 1 2
1 1 2 2 1 2 2 2
6 3 2 2 5 3 2 2
77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000
91.1570000000
.0007870 .0000000 .0000000 .0000000 .0000000 .0000000
.0061070 .0000000 .0000000 .0000000 .0000000 .0000000
.0313730 .0000000 .0000000 .0000000 .0000000 .0000000
.1242390 .0000000 .0000000 .0000000 .0000000 .0000000
.3808930 .0000000 .0000000 .0000000 .0000000 .0000000
.5598120 .0000000 .0000000 .0000000 .0000000 .0000000
91.15700000 36.2260000 15.2110000
.1639860 .0000000 .0000000 .0000000 .0000000
.6259500 .0000000 .0000000 .0000000 .0000000
.2621960 .0000000 .0000000 .0000000 .0000000
4.7138000 1.7827000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.3425000 .1246000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
384.8400000 90.55200000 28.8060000 10.6880000 4.2521000
.0032400 .0000000 .0000000 .0000000 .0000000
.0249250 .0000000 .0000000 .0000000 .0000000
.1056970 .0000000 .0000000 .0000000 .0000000
.2632290 .0000000 .0000000 .0000000 .0000000
.7190530 .0000000 .0000000 .0000000 .0000000
4.2521000 1.740500 .59790000
-1.6127390 .0000000 .0000000 .0000000
1.2050830 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2292000 .0838000
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
0.5500000 2.0000000
1.0000000 0.0000000
0.0000000 1.0000000
F:TZ2PJB
JB DUNNING [5S3P] set with two d exponents
3
0 1 2
5 3 2
11 6 2
23340.0000000 3431.0000000 757.7000000 209.2000000 66.7300000
23.3700000 23.3700000 8.6240000 2.6920000 1.0090000
0.3312000
0.0007570 0.0000000 0.0000000 0.0000000 0.0000000
0.0060810 0.0000000 0.0000000 0.0000000 0.0000000
0.0326360 0.0000000 0.0000000 0.0000000 0.0000000
0.1317040 0.0000000 0.0000000 0.0000000 0.0000000
0.3962400 0.0000000 0.0000000 0.0000000 0.0000000
0.5436720 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2648930 0.0000000 0.0000000 0.0000000
0.0000000 0.7679250 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
65.6600000 15.2200000 4.7880000 1.7320000 0.6206000
0.2070000
0.0160370 0.0000000 0.0000000
0.1056970 0.0000000 0.0000000
0.3502270 0.0000000 0.0000000
0.6581950 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.6670000 2.0000000
1.0000000 0.0000000
0.0000000 1.0000000
F:TZPJB
JB DUNNING [5S3P] set with one d exponent
3
0 1 2
5 3 1
11 6 1
23340.0000000 3431.0000000 757.7000000 209.2000000 66.7300000
23.3700000 23.3700000 8.6240000 2.6920000 1.0090000
0.3312000
0.0007570 0.0000000 0.0000000 0.0000000 0.0000000
0.0060810 0.0000000 0.0000000 0.0000000 0.0000000
0.0326360 0.0000000 0.0000000 0.0000000 0.0000000
0.1317040 0.0000000 0.0000000 0.0000000 0.0000000
0.3962400 0.0000000 0.0000000 0.0000000 0.0000000
0.5436720 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2648930 0.0000000 0.0000000 0.0000000
0.0000000 0.7679250 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
65.6600000 15.2200000 4.7880000 1.7320000 0.6206000
0.2070000
0.0160370 0.0000000 0.0000000
0.1056970 0.0000000 0.0000000
0.3502270 0.0000000 0.0000000
0.6581950 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.7500000
1.0000000 0.0000000
0.0000000 0.0000000
CL:TZ2PJB
JB (12s9p)/[6s5p] (McL,Ch) plus two d exponents (JCP 83, 5721 (1985))
3
0 1 2
6 5 2
13 10 2
124.5380000 339.9100000 1030.8000000 3619.7000000 15872.0000000
105818.8000000 20.8060000 49.5140000 124.5380000 6.4648000
2.5254000 0.5378000 0.1935000
0.5812210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3652300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.1180100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0296760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0057530 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0007430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.2901430 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.6228810 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.1375480 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
6.5995000 16.6120000 44.7950000 139.8500000 589.7800000
6.5995000 2.7141000 0.9528000 0.3580000 0.1250000
0.7268110 0.0000000 0.0000000 0.0000000 0.0000000
0.2623150 0.0000000 0.0000000 0.0000000 0.0000000
0.0959160 0.0000000 0.0000000 0.0000000 0.0000000
0.0215360 0.0000000 0.0000000 0.0000000 0.0000000
0.0027600 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 -1.5649240 0.0000000 0.0000000 0.0000000
0.0000000 1.4957780 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
0.5500000 2.0000000
1.0000000 0.0000000
0.0000000 1.0000000
H:TZ2PJB
JB DUNNING [5S3P] set (scaled by 1.2) with two p exponents
2
0 1
3 2
5 2
48.4416000 07.2835200 1.6516800 0.4623840 0.1458720
0.0253740 0.0000000 0.0000000
0.1896840 0.0000000 0.0000000
0.8529330 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.5000000 1.5000000
1.0000000 0.0000000
0.0000000 1.0000000
P:TZ2PFJB
JB (12s9p)/[6s5p] (McL,Ch) plus two d exponents (JCP 83, 5721 (1985))
9
0 0 0 0 1 1 1 2 3
1 1 2 2 1 2 2 2 1
6 3 2 2 5 3 2 2 1
77492.4300000 11605.7900000 2645.9600000 754.9800000 248.7500000
91.1570000000
.0007870 .0000000 .0000000 .0000000 .0000000 .0000000
.0061070 .0000000 .0000000 .0000000 .0000000 .0000000
.0313730 .0000000 .0000000 .0000000 .0000000 .0000000
.1242390 .0000000 .0000000 .0000000 .0000000 .0000000
.3808930 .0000000 .0000000 .0000000 .0000000 .0000000
.5598120 .0000000 .0000000 .0000000 .0000000 .0000000
91.15700000 36.2260000 15.2110000
.1639860 .0000000 .0000000 .0000000 .0000000
.6259500 .0000000 .0000000 .0000000 .0000000
.2621960 .0000000 .0000000 .0000000 .0000000
4.7138000 1.7827000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.3425000 .1246000
1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
384.8400000 90.55200000 28.8060000 10.6880000 4.2521000
.0032400 .0000000 .0000000 .0000000 .0000000
.0249250 .0000000 .0000000 .0000000 .0000000
.1056970 .0000000 .0000000 .0000000 .0000000
.2632290 .0000000 .0000000 .0000000 .0000000
.7190530 .0000000 .0000000 .0000000 .0000000
4.2521000 1.740500 .59790000
-1.6127390 .0000000 .0000000 .0000000
1.2050830 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
.2292000 .0838000
1.0000000 .0000000 .0000000 .0000000
.0000000 1.0000000 .0000000 .0000000
0.5500000 2.0000000
1.0000000 0.0000000
0.0000000 1.0000000
0.4500000
1.0000000
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