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Edoardo Apra
parent
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14 changed files with 22841 additions and 452 deletions
620
src/basis/libraries/6-311++gs
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src/basis/libraries/6-311++gs
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# 6-311++G* EMSL Basis Set Exchange Library 9/22/15 11:34 AM
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# Elements References
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# -------- ----------
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# H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca: .
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# H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
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# J. Chem. Phys. 72, 650 (1980)
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# Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
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# K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
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# J. Chem. Phys. 107, 5016 (1997).
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# 6-311G* Polarization Functions
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# -------------------------------
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# Elements Reference
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# H - He: (1p) R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem.
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# Li - Ne: (1d) Phys. 72, 650 (1980).
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# Note: This basis uses 5-component d functions.
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# This collection of polarization functions was chosen to give the lowest
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# possible energy for the atomic ground states in frozen core UMP2
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# calculations. For Be all exponents were optimized for the 1s2 2s1 2p1
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# excited 2-P state.
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# Diffuse functions:
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# H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel, P.V.R. Schleyer,
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# J. Comp. Chem. 4, 294 (1983).
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#
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basis "H_6-311++G*" SPHERICAL
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H S
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33.8650000 0.0254938
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5.0947900 0.1903730
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1.1587900 0.8521610
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H S
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0.3258400 1.0000000
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H S
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0.1027410 1.0000000
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H S
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0.0360000 1.0000000
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end
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basis "Li_6-311++G*" SPHERICAL
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Li S
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900.4600000 0.00228704
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134.4330000 0.0176350
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30.4365000 0.0873434
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8.6263900 0.2809770
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2.4833200 0.6587410
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0.3031790 0.1187120
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Li SP
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4.8689000 0.0933293 0.0327661
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0.8569240 0.9430450 0.1597920
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0.2432270 -0.00279827 0.8856670
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Li SP
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0.0635070 1.0000000 1.0000000
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Li SP
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0.0243683 1.0000000 1.0000000
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Li SP
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0.0074000 1.0000000 1.0000000
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Li D
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0.2000000 1.0000000
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end
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basis "Be_6-311++G*" SPHERICAL
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Be S
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1682.8000000 0.00228574
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251.7150000 0.0175938
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57.4116000 0.0863315
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16.5171000 0.2818350
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4.8536400 0.6405940
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0.6268630 0.1444670
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Be SP
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8.3093800 0.1086210 0.0361344
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1.7407500 0.9273010 0.2169580
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0.4858160 -0.00297169 0.8418390
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Be SP
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0.1636130 1.0000000 1.0000000
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Be SP
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0.0567285 1.0000000 1.0000000
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Be SP
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0.0207000 1.0000000 1.0000000
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Be D
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0.2550000 1.0000000
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end
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basis "B_6-311++G*" SPHERICAL
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B S
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2858.8900000 0.00215375
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428.1400000 0.0165823
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97.5282000 0.0821870
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27.9693000 0.2766180
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8.2157700 0.6293160
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1.1127800 0.1737700
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B SP
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13.2415000 0.1174430 0.0418100
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3.0016600 0.9180020 0.2365750
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0.9128560 -0.00265105 0.8162140
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B SP
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0.3154540 1.0000000 1.0000000
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B SP
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0.0988563 1.0000000 1.0000000
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B SP
|
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0.0315000 1.0000000 1.0000000
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B D
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0.4010000 1.0000000
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end
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basis "C_6-311++G*" SPHERICAL
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C S
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4563.2400000 0.00196665
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682.0240000 0.0152306
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154.9730000 0.0761269
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44.4553000 0.2608010
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13.0290000 0.6164620
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1.8277300 0.2210060
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C SP
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||||
20.9642000 0.1146600 0.0402487
|
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4.8033100 0.9199990 0.2375940
|
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1.4593300 -0.00303068 0.8158540
|
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C SP
|
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0.4834560 1.0000000 1.0000000
|
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C SP
|
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0.1455850 1.0000000 1.0000000
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C SP
|
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0.0438000 1.0000000 1.0000000
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C D
|
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0.6260000 1.0000000
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end
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basis "N_6-311++G*" SPHERICAL
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N S
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||||
6293.4800000 0.00196979
|
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949.0440000 0.0149613
|
||||
218.7760000 0.0735006
|
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63.6916000 0.2489370
|
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18.8282000 0.6024600
|
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2.7202300 0.2562020
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N SP
|
||||
30.6331000 0.1119060 0.0383119
|
||||
7.0261400 0.9216660 0.2374030
|
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2.1120500 -0.00256919 0.8175920
|
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N SP
|
||||
0.6840090 1.0000000 1.0000000
|
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N SP
|
||||
0.2008780 1.0000000 1.0000000
|
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N SP
|
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0.0639000 1.0000000 1.0000000
|
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N D
|
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0.9130000 1.0000000
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end
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basis "O_6-311++G*" SPHERICAL
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O S
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8588.5000000 0.00189515
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1297.2300000 0.0143859
|
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299.2960000 0.0707320
|
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87.3771000 0.2400010
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25.6789000 0.5947970
|
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3.7400400 0.2808020
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O SP
|
||||
42.1175000 0.1138890 0.0365114
|
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9.6283700 0.9208110 0.2371530
|
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2.8533200 -0.00327447 0.8197020
|
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O SP
|
||||
0.9056610 1.0000000 1.0000000
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O SP
|
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0.2556110 1.0000000 1.0000000
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O SP
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0.0845000 1.0000000 1.0000000
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O D
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1.2920000 1.0000000
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end
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basis "F_6-311++G*" SPHERICAL
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F S
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11427.1000000 0.00180093
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1722.3500000 0.0137419
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395.7460000 0.0681334
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115.1390000 0.2333250
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33.6026000 0.5890860
|
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4.9190100 0.2995050
|
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F SP
|
||||
55.4441000 0.1145360 0.0354609
|
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12.6323000 0.9205120 0.2374510
|
||||
3.7175600 -0.00337804 0.8204580
|
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F SP
|
||||
1.1654500 1.0000000 1.0000000
|
||||
F SP
|
||||
0.3218920 1.0000000 1.0000000
|
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F SP
|
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0.1076000 1.0000000 1.0000000
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F D
|
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1.7500000 1.0000000
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end
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basis "Ne_6-311++G*" SPHERICAL
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Ne S
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13995.7000000 0.00183276
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2117.1000000 0.0138827
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490.4250000 0.0680687
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143.8330000 0.2313280
|
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41.9265000 0.5858900
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6.1568400 0.3058830
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Ne SP
|
||||
69.1211000 0.1191490 0.0356574
|
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15.8350000 0.9173750 0.2394770
|
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4.6732600 -0.00405839 0.8184610
|
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Ne SP
|
||||
1.4575600 1.0000000 1.0000000
|
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Ne SP
|
||||
0.3970570 1.0000000 1.0000000
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Ne SP
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0.1300000 1.0000000 1.0000000
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Ne D
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2.3040000 1.0000000
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end
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basis "Na_6-311++G*" SPHERICAL
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Na S
|
||||
36166.4000000 0.0010320
|
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5372.5800000 0.0080710
|
||||
1213.2100000 0.0421290
|
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339.6230000 0.1697890
|
||||
109.5530000 0.5146210
|
||||
38.7773000 0.3798170
|
||||
Na S
|
||||
38.7773000 0.3747620
|
||||
14.5759000 0.5757690
|
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5.2699300 0.1129330
|
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Na S
|
||||
1.8277700 1.0000000
|
||||
Na S
|
||||
0.6199480 1.0000000
|
||||
Na S
|
||||
0.0572400 1.0000000
|
||||
Na S
|
||||
0.0240480 1.0000000
|
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Na P
|
||||
144.6450000 0.0114850
|
||||
33.9074000 0.0823830
|
||||
10.6285000 0.3196580
|
||||
3.8238900 0.7012950
|
||||
Na P
|
||||
1.4442900 0.6385060
|
||||
0.5526210 0.4253650
|
||||
Na P
|
||||
0.1887200 1.0000000
|
||||
Na P
|
||||
0.0465010 1.0000000
|
||||
Na P
|
||||
0.0162850 1.0000000
|
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Na SP
|
||||
0.0076000 1.0000000 1.0000000
|
||||
Na D
|
||||
0.1750000 1.0000000
|
||||
end
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basis "Mg_6-311++G*" SPHERICAL
|
||||
Mg S
|
||||
43866.5000000 0.0009180
|
||||
6605.3700000 0.0070470
|
||||
1513.2600000 0.0359410
|
||||
432.3170000 0.1414610
|
||||
142.1490000 0.4267640
|
||||
51.3983000 0.4979750
|
||||
Mg S
|
||||
51.3983000 0.2513550
|
||||
19.9196000 0.6186710
|
||||
8.0247400 0.1884170
|
||||
Mg S
|
||||
2.5081700 1.0000000
|
||||
Mg S
|
||||
0.8715310 1.0000000
|
||||
Mg S
|
||||
0.1081880 1.0000000
|
||||
Mg S
|
||||
0.0401300 1.0000000
|
||||
Mg P
|
||||
193.8540000 0.0101880
|
||||
45.4420000 0.0753600
|
||||
14.1864000 0.3074190
|
||||
5.0575100 0.7175750
|
||||
Mg P
|
||||
1.8886100 0.6673390
|
||||
0.7226520 0.3946490
|
||||
Mg P
|
||||
0.2364170 1.0000000
|
||||
Mg P
|
||||
0.0933580 1.0000000
|
||||
Mg P
|
||||
0.0348090 1.0000000
|
||||
Mg SP
|
||||
0.0146000 1.0000000 1.0000000
|
||||
Mg D
|
||||
0.1750000 1.0000000
|
||||
end
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basis "Al_6-311++G*" SPHERICAL
|
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Al S
|
||||
54866.4890000 0.0008390
|
||||
8211.7665000 0.0065270
|
||||
1866.1761000 0.0336660
|
||||
531.1293400 0.1329020
|
||||
175.1179700 0.4012660
|
||||
64.0055000 0.5313380
|
||||
Al S
|
||||
64.0055000 0.2023050
|
||||
25.2925070 0.6247900
|
||||
10.5349100 0.2274390
|
||||
Al S
|
||||
3.2067110 1.0000000
|
||||
Al S
|
||||
1.1525550 1.0000000
|
||||
Al S
|
||||
0.1766780 1.0000000
|
||||
Al S
|
||||
0.0652370 1.0000000
|
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Al P
|
||||
259.2836200 0.0094480
|
||||
61.0768700 0.0709740
|
||||
19.3032370 0.2956360
|
||||
7.0108820 0.7282190
|
||||
Al P
|
||||
2.6738650 0.6444670
|
||||
1.0365960 0.4174130
|
||||
Al P
|
||||
0.3168190 1.0000000
|
||||
Al P
|
||||
0.1142570 1.0000000
|
||||
Al P
|
||||
0.0413970 1.0000000
|
||||
Al SP
|
||||
0.0318000 1.0000000 1.0000000
|
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Al D
|
||||
0.3250000 1.0000000
|
||||
end
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basis "Si_6-311++G*" SPHERICAL
|
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Si S
|
||||
69379.2300000 0.0007570
|
||||
10354.9400000 0.0059320
|
||||
2333.8796000 0.0310880
|
||||
657.1429500 0.1249670
|
||||
214.3011300 0.3868970
|
||||
77.6291680 0.5548880
|
||||
Si S
|
||||
77.6291680 0.1778810
|
||||
30.6308070 0.6277650
|
||||
12.8012950 0.2476230
|
||||
Si S
|
||||
3.9268660 1.0000000
|
||||
Si S
|
||||
1.4523430 1.0000000
|
||||
Si S
|
||||
0.2562340 1.0000000
|
||||
Si S
|
||||
0.0942790 1.0000000
|
||||
Si P
|
||||
335.4831900 0.0088660
|
||||
78.9003660 0.0682990
|
||||
24.9881500 0.2909580
|
||||
9.2197110 0.7321170
|
||||
Si P
|
||||
3.6211400 0.6198790
|
||||
1.4513100 0.4391480
|
||||
Si P
|
||||
0.5049770 1.0000000
|
||||
Si P
|
||||
0.1863170 1.0000000
|
||||
Si P
|
||||
0.0654320 1.0000000
|
||||
Si SP
|
||||
0.0331000 1.0000000 1.0000000
|
||||
Si D
|
||||
0.4500000 1.0000000
|
||||
end
|
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basis "P_6-311++G*" SPHERICAL
|
||||
P S
|
||||
77492.4000000 0.0007810
|
||||
11605.8000000 0.0060680
|
||||
2645.9600000 0.0311600
|
||||
754.9760000 0.1234310
|
||||
248.7550000 0.3782090
|
||||
91.1565000 0.5632620
|
||||
P S
|
||||
91.1565000 0.1602550
|
||||
36.2257000 0.6276470
|
||||
15.2113000 0.2638490
|
||||
P S
|
||||
4.7941700 1.0000000
|
||||
P S
|
||||
1.8079300 1.0000000
|
||||
P S
|
||||
0.3568160 1.0000000
|
||||
P S
|
||||
0.1147830 1.0000000
|
||||
P P
|
||||
384.8430000 0.0092060
|
||||
90.5521000 0.0698740
|
||||
29.1339000 0.2924700
|
||||
10.8862000 0.7281030
|
||||
P P
|
||||
4.3525900 0.6283490
|
||||
1.7770600 0.4280440
|
||||
P P
|
||||
0.6970050 1.0000000
|
||||
P P
|
||||
0.2535320 1.0000000
|
||||
P P
|
||||
0.0684930 1.0000000
|
||||
P SP
|
||||
0.0348000 1.0000000 1.0000000
|
||||
P D
|
||||
0.5500000 1.0000000
|
||||
end
|
||||
basis "S_6-311++G*" SPHERICAL
|
||||
S S
|
||||
93413.4000000 0.0007430
|
||||
13961.7000000 0.0057930
|
||||
3169.9100000 0.0299540
|
||||
902.4560000 0.1190280
|
||||
297.1580000 0.3684320
|
||||
108.7020000 0.5772990
|
||||
S S
|
||||
108.7020000 0.1431860
|
||||
43.1553000 0.6244650
|
||||
18.1079000 0.2833660
|
||||
S S
|
||||
5.5600900 1.0000000
|
||||
S S
|
||||
2.1318300 1.0000000
|
||||
S S
|
||||
0.4204030 1.0000000
|
||||
S S
|
||||
0.1360450 1.0000000
|
||||
S P
|
||||
495.0400000 0.0083090
|
||||
117.2210000 0.0640240
|
||||
37.7749000 0.2776140
|
||||
14.0584000 0.7450760
|
||||
S P
|
||||
5.5657400 0.6137120
|
||||
2.2629700 0.4438180
|
||||
S P
|
||||
0.8079940 1.0000000
|
||||
S P
|
||||
0.2774600 1.0000000
|
||||
S P
|
||||
0.0771410 1.0000000
|
||||
S SP
|
||||
0.0405000 1.0000000 1.0000000
|
||||
S D
|
||||
0.6500000 1.0000000
|
||||
end
|
||||
basis "Cl_6-311++G*" SPHERICAL
|
||||
Cl S
|
||||
105819.0000000 0.0007380
|
||||
15872.0000000 0.0057180
|
||||
3619.6500000 0.0294950
|
||||
1030.8000000 0.1172860
|
||||
339.9080000 0.3629490
|
||||
124.5380000 0.5841490
|
||||
Cl S
|
||||
124.5380000 0.1341770
|
||||
49.5135000 0.6242500
|
||||
20.8056000 0.2917560
|
||||
Cl S
|
||||
6.5834600 1.0000000
|
||||
Cl S
|
||||
2.5646800 1.0000000
|
||||
Cl S
|
||||
0.5597630 1.0000000
|
||||
Cl S
|
||||
0.1832730 1.0000000
|
||||
Cl P
|
||||
589.7760000 0.0023910
|
||||
139.8490000 0.0185040
|
||||
45.1413000 0.0813770
|
||||
16.8733000 0.2215520
|
||||
6.7411000 0.7725690
|
||||
Cl P
|
||||
6.7411000 -1.5722440
|
||||
2.7715200 0.9923890
|
||||
Cl P
|
||||
1.0238700 1.0000000
|
||||
Cl P
|
||||
0.3813680 1.0000000
|
||||
Cl P
|
||||
0.1094370 1.0000000
|
||||
Cl SP
|
||||
0.0483000 1.0000000 1.0000000
|
||||
Cl D
|
||||
0.7500000 1.0000000
|
||||
end
|
||||
basis "Ar_6-311++G*" SPHERICAL
|
||||
Ar S
|
||||
118022.3800000 0.0007470
|
||||
17683.5410000 0.0057900
|
||||
4027.7657000 0.0299190
|
||||
1145.3977000 0.1192060
|
||||
377.1637500 0.3690280
|
||||
138.1596900 0.5764590
|
||||
Ar S
|
||||
138.1596900 0.1439270
|
||||
54.9891170 0.6229380
|
||||
23.1706670 0.2839640
|
||||
Ar S
|
||||
7.3778600 1.0000000
|
||||
Ar S
|
||||
2.9236880 1.0000000
|
||||
Ar S
|
||||
0.6504050 1.0000000
|
||||
Ar S
|
||||
0.2328250 1.0000000
|
||||
Ar P
|
||||
663.0620100 0.0030820
|
||||
157.0928100 0.0241650
|
||||
50.2311000 0.1082230
|
||||
18.6353450 0.2941920
|
||||
7.4465370 0.6878620
|
||||
Ar P
|
||||
7.4465370 -0.1214482
|
||||
3.0956980 0.1632370
|
||||
Ar P
|
||||
1.1064630 1.0000000
|
||||
Ar P
|
||||
0.4156010 1.0000000
|
||||
Ar P
|
||||
0.1454490 1.0000000
|
||||
Ar SP
|
||||
0.0600000 1.0000000 1.0000000
|
||||
Ar D
|
||||
0.8500000 1.0000000
|
||||
end
|
||||
basis "K_6-311++G*" SPHERICAL
|
||||
K S
|
||||
182594.0000000 0.000227747
|
||||
27369.0000000 0.00176640
|
||||
6229.1700000 0.00919497
|
||||
1764.5800000 0.03745510
|
||||
577.0510000 0.12204500
|
||||
210.2490000 0.29899000
|
||||
K S
|
||||
82.6178000 0.4051470
|
||||
33.2332000 0.2925320
|
||||
K S
|
||||
8.1064900 1.0000000
|
||||
K S
|
||||
3.3340300 1.0000000
|
||||
K S
|
||||
0.8455440 1.0000000
|
||||
K S
|
||||
0.3282160 1.0000000
|
||||
K S
|
||||
0.0364035 1.0000000
|
||||
K S
|
||||
0.0176463 1.0000000
|
||||
K P
|
||||
891.0540000 0.00218429
|
||||
211.0160000 0.0175891
|
||||
67.6714000 0.0817775
|
||||
K P
|
||||
25.2715000 0.2456560
|
||||
10.1390000 0.4339840
|
||||
4.2018600 0.3623770
|
||||
K P
|
||||
1.6250700 1.0000000
|
||||
K P
|
||||
0.6437700 1.0000000
|
||||
K P
|
||||
0.2461300 1.0000000
|
||||
K P
|
||||
0.0454400 1.0000000
|
||||
K P
|
||||
0.0161600 1.0000000
|
||||
K SP
|
||||
0.0047000 1.0000000 1.0000000
|
||||
K D
|
||||
13.3700000 0.0316016
|
||||
3.4210000 0.1568790
|
||||
1.0630000 0.3905820
|
||||
K D
|
||||
0.2290000 1.0000000
|
||||
end
|
||||
basis "Ca_6-311++G*" SPHERICAL
|
||||
Ca S
|
||||
202699.0000000 0.000222964
|
||||
30382.5000000 0.00172932
|
||||
6915.0800000 0.00900226
|
||||
1959.0200000 0.0366699
|
||||
640.9360000 0.1194100
|
||||
233.9770000 0.2918250
|
||||
Ca S
|
||||
92.2892000 0.4044150
|
||||
37.2545000 0.2963130
|
||||
Ca S
|
||||
9.1319800 1.0000000
|
||||
Ca S
|
||||
3.8177900 1.0000000
|
||||
Ca S
|
||||
1.0493500 1.0000000
|
||||
Ca S
|
||||
0.4286600 1.0000000
|
||||
Ca S
|
||||
0.0628226 1.0000000
|
||||
Ca S
|
||||
0.0260162 1.0000000
|
||||
Ca P
|
||||
1019.7600000 0.00205986
|
||||
241.5960000 0.01665010
|
||||
77.6370000 0.07776460
|
||||
Ca P
|
||||
29.1154000 0.2418060
|
||||
11.7626000 0.4325780
|
||||
4.9228900 0.3673250
|
||||
Ca P
|
||||
1.9064500 1.0000000
|
||||
Ca P
|
||||
0.7369000 1.0000000
|
||||
Ca P
|
||||
0.2764200 1.0000000
|
||||
Ca P
|
||||
0.0602700 1.0000000
|
||||
Ca P
|
||||
0.0179100 1.0000000
|
||||
Ca SP
|
||||
0.0071000 1.0000000 1.0000000
|
||||
Ca D
|
||||
15.0800000 0.0368947
|
||||
3.9260000 0.1778200
|
||||
1.2330000 0.4255130
|
||||
Ca D
|
||||
0.2600000 1.0000000
|
||||
end
|
||||
|
|
@ -1,47 +1,90 @@
|
|||
# 6-31G* EMSL Basis Set Exchange Library 2/17/10 4:57 PM
|
||||
# 6-31G* EMSL Basis Set Exchange Library 9/22/15 11:32 AM
|
||||
# Elements References
|
||||
# -------- ----------
|
||||
# H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
|
||||
# Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
|
||||
# Pople, J. Chem. Phys. 62, 2921 (1975).
|
||||
# Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
|
||||
# D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
|
||||
# K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
|
||||
# 109, 1223 (1998)
|
||||
# Note: He and Ne are unpublished basis sets taken from the Gaussian
|
||||
# program
|
||||
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn: .
|
||||
# 6-31G* Split Valence + Polarization Basis
|
||||
# -----------------------------------------
|
||||
# Elements Contraction References
|
||||
# H - He: (4s) -> [2s] P.C. Hariharan and J.A. Pople, Theoret.
|
||||
# Li - Ne: (10s,4p,1d) -> [3s,2p,1d] Chimica Acta 28, 213 (1973).
|
||||
# Na - Ar: (16s,10p,1d) -> [4s,3p,1d] M.M. Francl, W.J. Petro, W.J. Hehre,
|
||||
# J.S. Binkley, M.S. Gordon, D.J. DeFrees
|
||||
# and J.A.
|
||||
# Pople, J. Chem. Phys. 77, 3654 (1982).
|
||||
# K - Ca: (22s,16p,1d) -> [5s,4p,1d] V. Rassolov, J.A. Pople, M. Ratner
|
||||
# Sc - Zn: (22s,16p,4d,1f)-> [5s,4p,2d,1f] and T.L. Windus, J. Chem. Phys.
|
||||
# 109, 1223 (1998).
|
||||
# Ga - Kr: (22s,16p,5d) -> [5s,4p,3d] V. Rassolov, J.A. Pople, M. Ratner,
|
||||
# P.C. Redfern, L.A. Curtiss,
|
||||
# J. Comp. Chem. 22, 976 (2001),
|
||||
# DOI: 10.1002/jcc.1058
|
||||
# Note: He and Ne are unpublished basis sets
|
||||
# taken from the Gaussian program.
|
||||
# Note: This basis set uses 6-component d functions.
|
||||
# 6-31G* Atomic Energies
|
||||
# ROHF
|
||||
# State UHF (noneq) ROHF (noneq) ROHF(equiv) HF Limit (equiv)
|
||||
# ----- ---------- ----------- ----------- ---------
|
||||
# H 2-S -0.498233 -0.498233 -0.498233 -0.50000
|
||||
# He 1-S -2.855160 -2.855160 -2.855160 -2.86168
|
||||
# Li 2-S -7.431372 -7.431372 -7.431372 -7.43273
|
||||
# Be 1-S -14.566944 -14.57302
|
||||
# B 2-P -24.52906
|
||||
# C 3-P -37.680860 -37.677126 -37.68862
|
||||
# N 4-S -54.40094
|
||||
# O 3-P -74.783933 -74.778966 -74.80940
|
||||
# F 2-P -99.364956 -99.40935
|
||||
# Ne 1-S -128.474407 -128.474407 -128.474407 -128.54710
|
||||
# Na 2-S -161.85891
|
||||
# Mg 1-S -199.595611 -199.595611 -199.61463
|
||||
# Al 2-P -241.856975 -241.854779 -241.87671
|
||||
# Si 3-P -288.831785 -288.829149 -288.85436
|
||||
# P 4-S -340.690204 -340.689985 -340.71878
|
||||
# S 3-P -397.475957 -397.472327 -397.50490
|
||||
# Cl 2-P -459.442939 -459.442771 -459.48207
|
||||
# Ar 1-S -526.773744 -526.773744 -526.81751
|
||||
# MP2(noneq) MP2(noneq) MP4(noneq) QCISD(noneq) QCISD(T)(noneq)
|
||||
# State No core Froz. core Froz. core Froz. core Froz. core
|
||||
# ----- ---------- ---------- ---------- -------------- --------------
|
||||
# H 2-S -0.498233 -0.498233 -0.498233 -0.498233 -0.498233
|
||||
# He 1-S
|
||||
# Li 2-S -7.431858 -7.431372 -7.431372 -7.431372 -7.431372
|
||||
# Be 1-S -14.593260 -14.608875
|
||||
# B 2-P
|
||||
# C 3-P -37.732974
|
||||
# N 4-S
|
||||
# O 3-P -74.880036
|
||||
# F 2-P -99.487271 -99.498652
|
||||
# Ne 1-S -128.624722
|
||||
# S 3-P -397.553377 -397.571468
|
||||
# Cl 2-P
|
||||
# Ar 1-S -526.919990 -526.911053 -526.924438
|
||||
# UCCSD(noneq) UCCSD(T)(noneq)
|
||||
# State No core Froz. core
|
||||
# ----- -------------- --------------
|
||||
# H 2-S -0.498233 -0.498233
|
||||
# Ne 1-S -128.626735 -128.628553
|
||||
#
|
||||
|
||||
|
||||
# Elements References
|
||||
# -------- ----------
|
||||
# Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
|
||||
# Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
|
||||
# DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
|
||||
# K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
|
||||
# 109, 1223 (1998)
|
||||
#
|
||||
# Note: He and Ne are unpublished basis sets taken from Gaussian.
|
||||
#
|
||||
|
||||
|
||||
basis "H_6-31G*" CARTESIAN
|
||||
H S
|
||||
18.731137000 0.03349460
|
||||
2.825393700 0.23472695
|
||||
0.640121700 0.81375733
|
||||
H S
|
||||
0.161277800 1.00000000
|
||||
basis "H_6-31G*" SPHERICAL
|
||||
H S
|
||||
18.7311370 0.03349460
|
||||
2.8253937 0.23472695
|
||||
0.6401217 0.81375733
|
||||
H S
|
||||
0.1612778 1.0000000
|
||||
end
|
||||
basis "He_6-31G*" CARTESIAN
|
||||
He S
|
||||
38.421634000 0.02376600
|
||||
5.778030000 0.15467900
|
||||
1.241774000 0.46963000
|
||||
He S
|
||||
0.297964000 1.00000000
|
||||
basis "He_6-31G*" SPHERICAL
|
||||
He S
|
||||
38.4216340 0.0237660
|
||||
5.7780300 0.1546790
|
||||
1.2417740 0.4696300
|
||||
He S
|
||||
0.2979640 1.0000000
|
||||
end
|
||||
basis "Li_6-31G*" CARTESIAN
|
||||
basis "Li_6-31G*" SPHERICAL
|
||||
Li S
|
||||
642.4189200 0.0021426
|
||||
96.7985150 0.0162089
|
||||
|
|
@ -58,7 +101,7 @@ Li SP
|
|||
Li D
|
||||
0.2000000 1.0000000
|
||||
end
|
||||
basis "Be_6-31G*" CARTESIAN
|
||||
basis "Be_6-31G*" SPHERICAL
|
||||
Be S
|
||||
1264.5857000 0.0019448
|
||||
189.9368100 0.0148351
|
||||
|
|
@ -75,7 +118,7 @@ Be SP
|
|||
Be D
|
||||
0.4000000 1.0000000
|
||||
end
|
||||
basis "B_6-31G*" CARTESIAN
|
||||
basis "B_6-31G*" SPHERICAL
|
||||
B S
|
||||
2068.8823000 0.0018663
|
||||
310.6495700 0.0142515
|
||||
|
|
@ -92,7 +135,7 @@ B SP
|
|||
B D
|
||||
0.6000000 1.0000000
|
||||
end
|
||||
basis "C_6-31G*" CARTESIAN
|
||||
basis "C_6-31G*" SPHERICAL
|
||||
C S
|
||||
3047.5249000 0.0018347
|
||||
457.3695100 0.0140373
|
||||
|
|
@ -109,7 +152,7 @@ C SP
|
|||
C D
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "N_6-31G*" CARTESIAN
|
||||
basis "N_6-31G*" SPHERICAL
|
||||
N S
|
||||
4173.5110000 0.0018348
|
||||
627.4579000 0.0139950
|
||||
|
|
@ -126,7 +169,7 @@ N SP
|
|||
N D
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "O_6-31G*" CARTESIAN
|
||||
basis "O_6-31G*" SPHERICAL
|
||||
O S
|
||||
5484.6717000 0.0018311
|
||||
825.2349500 0.0139501
|
||||
|
|
@ -143,7 +186,7 @@ O SP
|
|||
O D
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "F_6-31G*" CARTESIAN
|
||||
basis "F_6-31G*" SPHERICAL
|
||||
F S
|
||||
7001.7130900 0.0018196169
|
||||
1051.3660900 0.0139160796
|
||||
|
|
@ -160,7 +203,7 @@ F SP
|
|||
F D
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Ne_6-31G*" CARTESIAN
|
||||
basis "Ne_6-31G*" SPHERICAL
|
||||
Ne S
|
||||
8425.8515300 0.0018843481
|
||||
1268.5194000 0.0143368994
|
||||
|
|
@ -177,7 +220,7 @@ Ne SP
|
|||
Ne D
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Na_6-31G*" CARTESIAN
|
||||
basis "Na_6-31G*" SPHERICAL
|
||||
Na S
|
||||
9993.2000000 0.0019377
|
||||
1499.8900000 0.0148070
|
||||
|
|
@ -201,7 +244,7 @@ Na SP
|
|||
Na D
|
||||
0.1750000 1.0000000
|
||||
end
|
||||
basis "Mg_6-31G*" CARTESIAN
|
||||
basis "Mg_6-31G*" SPHERICAL
|
||||
Mg S
|
||||
11722.8000000 0.0019778
|
||||
1759.9300000 0.0151140
|
||||
|
|
@ -225,7 +268,7 @@ Mg SP
|
|||
Mg D
|
||||
0.1750000 1.0000000
|
||||
end
|
||||
basis "Al_6-31G*" CARTESIAN
|
||||
basis "Al_6-31G*" SPHERICAL
|
||||
Al S
|
||||
13983.1000000 0.00194267
|
||||
2098.7500000 0.0148599
|
||||
|
|
@ -249,7 +292,7 @@ Al SP
|
|||
Al D
|
||||
0.3250000 1.0000000
|
||||
end
|
||||
basis "Si_6-31G*" CARTESIAN
|
||||
basis "Si_6-31G*" SPHERICAL
|
||||
Si S
|
||||
16115.9000000 0.00195948
|
||||
2425.5800000 0.01492880
|
||||
|
|
@ -273,7 +316,7 @@ Si SP
|
|||
Si D
|
||||
0.4500000 1.0000000
|
||||
end
|
||||
basis "P_6-31G*" CARTESIAN
|
||||
basis "P_6-31G*" SPHERICAL
|
||||
P S
|
||||
19413.3000000 0.0018516
|
||||
2909.4200000 0.0142062
|
||||
|
|
@ -297,7 +340,7 @@ P SP
|
|||
P D
|
||||
0.5500000 1.0000000
|
||||
end
|
||||
basis "S_6-31G*" CARTESIAN
|
||||
basis "S_6-31G*" SPHERICAL
|
||||
S S
|
||||
21917.1000000 0.0018690
|
||||
3301.4900000 0.0142300
|
||||
|
|
@ -321,7 +364,7 @@ S SP
|
|||
S D
|
||||
0.6500000 1.0000000
|
||||
end
|
||||
basis "Cl_6-31G*" CARTESIAN
|
||||
basis "Cl_6-31G*" SPHERICAL
|
||||
Cl S
|
||||
25180.1000000 0.0018330
|
||||
3780.3500000 0.0140340
|
||||
|
|
@ -345,7 +388,7 @@ Cl SP
|
|||
Cl D
|
||||
0.7500000 1.0000000
|
||||
end
|
||||
basis "Ar_6-31G*" CARTESIAN
|
||||
basis "Ar_6-31G*" SPHERICAL
|
||||
Ar S
|
||||
28348.3000000 0.00182526
|
||||
4257.6200000 0.01396860
|
||||
|
|
@ -369,7 +412,7 @@ Ar SP
|
|||
Ar D
|
||||
0.8500000 1.0000000
|
||||
end
|
||||
basis "K_6-31G*" CARTESIAN
|
||||
basis "K_6-31G*" SPHERICAL
|
||||
K S
|
||||
31594.4200000 1.828010E-03
|
||||
4744.3300000 1.399403E-02
|
||||
|
|
@ -398,9 +441,9 @@ K SP
|
|||
K SP
|
||||
0.0165210 1.000000E+00 1.00000000
|
||||
K D
|
||||
0.2000000 1.000000E+00
|
||||
0.2000000 1.0000000
|
||||
end
|
||||
basis "Ca_6-31G*" CARTESIAN
|
||||
basis "Ca_6-31G*" SPHERICAL
|
||||
Ca S
|
||||
35264.8600000 1.813501E-03
|
||||
5295.5030000 1.388493E-02
|
||||
|
|
@ -429,9 +472,9 @@ Ca SP
|
|||
Ca SP
|
||||
0.0260100 1.000000E+00 1.00000000
|
||||
Ca D
|
||||
0.2000000 1.000000E+00
|
||||
0.2000000 1.0000000
|
||||
end
|
||||
basis "Sc_6-31G*" CARTESIAN
|
||||
basis "Sc_6-31G*" SPHERICAL
|
||||
Sc S
|
||||
39088.9800000 1.803263E-03
|
||||
5869.7920000 1.380769E-02
|
||||
|
|
@ -464,11 +507,11 @@ Sc D
|
|||
2.8210430 3.795635E-01
|
||||
0.8196200 7.180393E-01
|
||||
Sc D
|
||||
0.2214680 1.000000E+00
|
||||
0.2214680 1.0000000
|
||||
Sc F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Ti_6-31G*" CARTESIAN
|
||||
basis "Ti_6-31G*" SPHERICAL
|
||||
Ti S
|
||||
43152.9500000 1.791872E-03
|
||||
6479.5710000 1.372392E-02
|
||||
|
|
@ -501,11 +544,11 @@ Ti D
|
|||
3.5131540 3.784671E-01
|
||||
1.0404340 7.161239E-01
|
||||
Ti D
|
||||
0.2869620 1.000000E+00
|
||||
0.2869620 1.0000000
|
||||
Ti F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "V_6-31G*" CARTESIAN
|
||||
basis "V_6-31G*" SPHERICAL
|
||||
V S
|
||||
47354.3300000 1.784513E-03
|
||||
7110.7870000 1.366754E-02
|
||||
|
|
@ -538,11 +581,11 @@ V D
|
|||
4.1600630 3.802996E-01
|
||||
1.2432650 7.127659E-01
|
||||
V D
|
||||
0.3442770 1.000000E+00
|
||||
0.3442770 1.0000000
|
||||
V F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Cr_6-31G*" CARTESIAN
|
||||
basis "Cr_6-31G*" SPHERICAL
|
||||
Cr S
|
||||
51789.8100000 1.776182E-03
|
||||
7776.8490000 1.360476E-02
|
||||
|
|
@ -575,11 +618,11 @@ Cr D
|
|||
4.8126610 3.826699E-01
|
||||
1.4464470 7.093772E-01
|
||||
Cr D
|
||||
0.4004130 1.000000E+00
|
||||
0.4004130 1.0000000
|
||||
Cr F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Mn_6-31G*" CARTESIAN
|
||||
basis "Mn_6-31G*" SPHERICAL
|
||||
Mn S
|
||||
56347.1400000 1.771580E-03
|
||||
8460.9430000 1.357081E-02
|
||||
|
|
@ -612,11 +655,11 @@ Mn D
|
|||
5.5104860 3.841883E-01
|
||||
1.6650380 7.069071E-01
|
||||
Mn D
|
||||
0.4617330 1.000000E+00
|
||||
0.4617330 1.0000000
|
||||
Mn F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Fe_6-31G*" CARTESIAN
|
||||
basis "Fe_6-31G*" SPHERICAL
|
||||
Fe S
|
||||
61132.6200000 1.766111E-03
|
||||
9179.3420000 1.353038E-02
|
||||
|
|
@ -649,11 +692,11 @@ Fe D
|
|||
6.1223680 3.896319E-01
|
||||
1.8466010 7.014816E-01
|
||||
Fe D
|
||||
0.5043610 1.000000E+00
|
||||
0.5043610 1.0000000
|
||||
Fe F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Co_6-31G*" CARTESIAN
|
||||
basis "Co_6-31G*" SPHERICAL
|
||||
Co S
|
||||
66148.9900000 1.759787E-03
|
||||
9933.0770000 1.348162E-02
|
||||
|
|
@ -686,11 +729,11 @@ Co D
|
|||
6.8009900 3.931703E-01
|
||||
2.0516470 6.976844E-01
|
||||
Co D
|
||||
0.5556710 1.000000E+00
|
||||
0.5556710 1.0000000
|
||||
Co F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Ni_6-31G*" CARTESIAN
|
||||
basis "Ni_6-31G*" SPHERICAL
|
||||
Ni S
|
||||
71396.3500000 1.753003E-03
|
||||
10720.8400000 1.343122E-02
|
||||
|
|
@ -723,11 +766,11 @@ Ni D
|
|||
7.5235840 3.958208E-01
|
||||
2.2712280 6.947154E-01
|
||||
Ni D
|
||||
0.6116030 1.000000E+00
|
||||
0.6116030 1.0000000
|
||||
Ni F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Cu_6-31G*" CARTESIAN
|
||||
basis "Cu_6-31G*" SPHERICAL
|
||||
Cu S
|
||||
76794.3800000 1.748161E-03
|
||||
11530.7000000 1.339602E-02
|
||||
|
|
@ -760,11 +803,11 @@ Cu D
|
|||
8.2649850 3.985021E-01
|
||||
2.4953320 6.917897E-01
|
||||
Cu D
|
||||
0.6676580 1.000000E+00
|
||||
0.6676580 1.0000000
|
||||
Cu F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Zn_6-31G*" CARTESIAN
|
||||
basis "Zn_6-31G*" SPHERICAL
|
||||
Zn S
|
||||
82400.9400000 1.743329E-03
|
||||
12372.5500000 1.335966E-02
|
||||
|
|
@ -797,8 +840,229 @@ Zn D
|
|||
9.0611060 4.002980E-01
|
||||
2.7383830 6.896608E-01
|
||||
Zn D
|
||||
0.7302940 1.000000E+00
|
||||
0.7302940 1.0000000
|
||||
Zn F
|
||||
0.8000000 1.000000E+00
|
||||
0.8000000 1.0000000
|
||||
end
|
||||
basis "Ga_6-31G*" SPHERICAL
|
||||
Ga S
|
||||
88284.6100000 0.0017369210
|
||||
13256.0600000 0.0133113600
|
||||
3019.6490000 0.0657170900
|
||||
851.4222000 0.2287932000
|
||||
272.9997000 0.4781507000
|
||||
93.4259300 0.3549154000
|
||||
Ga SP
|
||||
1877.6800000 0.0023167330 0.0038961020
|
||||
447.4374000 0.0309057000 0.0306613600
|
||||
145.1401000 0.1264173000 0.1344509000
|
||||
54.8497700 -0.0142971400 0.3470761000
|
||||
22.4435100 -0.6132855000 0.4635435000
|
||||
9.2866220 -0.4703598000 0.2039435000
|
||||
Ga SP
|
||||
80.0568100 -0.0050563780 -0.0069478160
|
||||
27.5785600 0.0611703700 -0.0293890200
|
||||
11.7171700 0.2575692000 0.0537730700
|
||||
5.0541130 -0.2150754000 0.3764511000
|
||||
2.1725250 -0.7213703000 0.4923913000
|
||||
0.9041840 -0.2785244000 0.2073613000
|
||||
Ga SP
|
||||
1.1124380 0.1970334000 -0.0091518670
|
||||
0.3287220 -0.2497645000 0.3111786000
|
||||
0.1305520 -0.8749447000 0.7436549000
|
||||
Ga SP
|
||||
0.0475890 1.0000000000 1.0000000000
|
||||
Ga D
|
||||
39.1140600 0.0879004300
|
||||
10.6121800 0.3915600000
|
||||
3.2730330 0.6956990000
|
||||
Ga D
|
||||
0.9156600 1.0000000
|
||||
Ga D
|
||||
0.2289000 1.0000000
|
||||
end
|
||||
basis "Ge_6-31G*" SPHERICAL
|
||||
Ge S
|
||||
94281.3200000 0.0017329930
|
||||
14156.4200000 0.0132818100
|
||||
3224.9350000 0.0655731900
|
||||
909.4821000 0.2283712000
|
||||
291.7149000 0.4778104000
|
||||
99.8907400 0.3557135000
|
||||
Ge SP
|
||||
2016.6290000 0.0022991860 0.0038726050
|
||||
480.6599000 0.0306882300 0.0305121800
|
||||
156.0616000 0.1262906000 0.1338971000
|
||||
59.0791400 -0.0110540500 0.3462496000
|
||||
24.2234600 -0.6103659000 0.4635741000
|
||||
10.0441800 -0.4755387000 0.2047879000
|
||||
Ge SP
|
||||
87.2811200 -0.0053308450 -0.0068939570
|
||||
30.2823000 0.0587449500 -0.0295425200
|
||||
12.8536700 0.2598349000 0.0504229100
|
||||
5.5874370 -0.1926917000 0.3699366000
|
||||
2.4384610 -0.7190570000 0.4933147000
|
||||
1.0403240 -0.2995181000 0.2116445000
|
||||
Ge SP
|
||||
1.3449600 0.2338815000 -0.0197680400
|
||||
0.4436620 -0.2189617000 0.3028906000
|
||||
0.1760820 -0.9242006000 0.7562828000
|
||||
Ge SP
|
||||
0.0646650 1.0000000000 1.0000000000
|
||||
Ge D
|
||||
44.6310500 0.0843103600
|
||||
12.2018400 0.3847726000
|
||||
3.8234230 0.7003323000
|
||||
Ge D
|
||||
1.1088310 1.0000000
|
||||
Ge D
|
||||
0.2772000 1.0000000
|
||||
end
|
||||
basis "As_6-31G*" SPHERICAL
|
||||
As S
|
||||
100595.5000000 0.0017267500
|
||||
15104.8200000 0.0132346200
|
||||
3440.8840000 0.0653584800
|
||||
970.3961000 0.2278042000
|
||||
311.2852000 0.4774525000
|
||||
106.6284000 0.3567619000
|
||||
As SP
|
||||
2166.6790000 0.0022717610 0.0038321560
|
||||
516.5414000 0.0303347500 0.0302355800
|
||||
167.8674000 0.1259057000 0.1328632000
|
||||
63.6463800 -0.0066871720 0.3447648000
|
||||
26.1367300 -0.6065306000 0.4640368000
|
||||
10.8543900 -0.4823144000 0.2064824000
|
||||
As SP
|
||||
95.0698900 -0.0055874230 -0.0068165830
|
||||
33.1808700 0.0563250600 -0.0297030300
|
||||
14.0677300 0.2625835000 0.0470433500
|
||||
6.1532880 -0.1718349000 0.3645042000
|
||||
2.7217120 -0.7175645000 0.4945157000
|
||||
1.1853340 -0.3184598000 0.2149830000
|
||||
As SP
|
||||
1.6153150 0.2645372000 -0.0257406100
|
||||
0.5513300 -0.1952737000 0.3072764000
|
||||
0.2227620 -0.9595400000 0.7537368000
|
||||
As SP
|
||||
0.0829230 1.0000000000 1.0000000000
|
||||
As D
|
||||
50.3022700 0.0814471100
|
||||
13.8416600 0.3792908000
|
||||
4.3934580 0.7040401000
|
||||
As D
|
||||
1.3107550 1.0000000
|
||||
As D
|
||||
0.3277000 1.0000000
|
||||
end
|
||||
basis "Se_6-31G*" SPHERICAL
|
||||
Se S
|
||||
107027.3000000 0.0017226460
|
||||
16070.7600000 0.0132032400
|
||||
3661.2260000 0.0652049400
|
||||
1032.6730000 0.2273787000
|
||||
331.3339000 0.4771451000
|
||||
113.5470000 0.3575553000
|
||||
Se SP
|
||||
2313.5400000 0.0022619240 0.0038184090
|
||||
551.6849000 0.0301949300 0.0301514500
|
||||
179.4401000 0.1258828000 0.1325614000
|
||||
68.1304400 -0.0043738090 0.3443419000
|
||||
28.0306200 -0.6043277000 0.4639237000
|
||||
11.6657200 -0.4861200000 0.2068198000
|
||||
Se SP
|
||||
101.5754000 -0.0057526180 -0.0069423890
|
||||
35.6154500 0.0567560800 -0.0301444100
|
||||
15.1313500 0.2651243000 0.0477641100
|
||||
6.6469230 -0.1670582000 0.3663827000
|
||||
2.9728050 -0.7188737000 0.4940086000
|
||||
1.3167070 -0.3221907000 0.2100109000
|
||||
Se SP
|
||||
1.8469910 0.2823156000 -0.0265392000
|
||||
0.6471590 -0.2129616000 0.3357291000
|
||||
0.2579870 -0.9545384000 0.7301815000
|
||||
Se SP
|
||||
0.0941070 1.0000000000 1.0000000000
|
||||
Se D
|
||||
56.1854400 0.0790496300
|
||||
15.5480800 0.3746449000
|
||||
4.9893940 0.7071645000
|
||||
Se D
|
||||
1.5238440 1.0000000
|
||||
Se D
|
||||
0.3810000 1.0000000
|
||||
end
|
||||
basis "Br_6-31G*" SPHERICAL
|
||||
Br S
|
||||
113718.2000000 0.0017176960
|
||||
17074.4400000 0.0131674400
|
||||
3889.5760000 0.0650455300
|
||||
1097.0960000 0.2269505000
|
||||
352.0624000 0.4768357000
|
||||
120.7002000 0.3583677000
|
||||
Br SP
|
||||
2471.1380000 0.0022436870 0.0037901820
|
||||
589.3838000 0.0299485300 0.0299597900
|
||||
191.8738000 0.1256009000 0.1318228000
|
||||
72.9533900 -0.0009832786 0.3432708000
|
||||
30.0583900 -0.6013141000 0.4642345000
|
||||
12.5292700 -0.4913983000 0.2079387000
|
||||
Br SP
|
||||
109.6411000 -0.0059756830 -0.0069074830
|
||||
38.5894800 0.0554212200 -0.0304143200
|
||||
16.3781800 0.2681200000 0.0460272500
|
||||
7.2218360 -0.1543606000 0.3650689000
|
||||
3.2636970 -0.7206306000 0.4949232000
|
||||
1.4654990 -0.3316437000 0.2090394000
|
||||
Br SP
|
||||
2.1036510 0.3029029000 -0.0282671400
|
||||
0.7547050 -0.2152659000 0.3503065000
|
||||
0.3005140 -0.9633941000 0.7182446000
|
||||
Br SP
|
||||
0.1090710 1.0000000000 1.0000000000
|
||||
Br D
|
||||
62.2551400 0.0770422900
|
||||
17.3128400 0.3707384000
|
||||
5.6079150 0.7097628000
|
||||
Br D
|
||||
1.7464860 1.0000000
|
||||
Br D
|
||||
0.4366000 1.0000000
|
||||
end
|
||||
basis "Kr_6-31G*" SPHERICAL
|
||||
Kr S
|
||||
120552.4000000 0.0017140500
|
||||
18102.2500000 0.0131380500
|
||||
4124.1260000 0.0649000600
|
||||
1163.4720000 0.2265185000
|
||||
373.4612000 0.4764961000
|
||||
128.0897000 0.3591952000
|
||||
Kr SP
|
||||
2634.6810000 0.0022251110 0.0037619110
|
||||
628.4533000 0.0297112200 0.0297753100
|
||||
204.7081000 0.1253926000 0.1311878000
|
||||
77.9082700 0.0019470580 0.3425019000
|
||||
32.1381600 -0.5987388000 0.4644938000
|
||||
13.4184500 -0.4958972000 0.2087284000
|
||||
Kr SP
|
||||
117.5107000 -0.0061576620 -0.0069228550
|
||||
41.5255300 0.0546484100 -0.0306923900
|
||||
17.6529000 0.2706994000 0.0448026000
|
||||
7.8183130 -0.1426136000 0.3636775000
|
||||
3.5717750 -0.7216781000 0.4952412000
|
||||
1.6237500 -0.3412008000 0.2086340000
|
||||
Kr SP
|
||||
2.3745600 0.3251184000 -0.0300955400
|
||||
0.8691930 -0.2141533000 0.3598893000
|
||||
0.3474730 -0.9755083000 0.7103098000
|
||||
Kr SP
|
||||
0.1264790 1.0000000000 1.0000000000
|
||||
Kr D
|
||||
68.5388800 0.0753070500
|
||||
19.1433300 0.3673551000
|
||||
6.2512130 0.7120146000
|
||||
Kr D
|
||||
1.9792360 1.0000000
|
||||
Kr D
|
||||
0.4948000 1.0000000
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -1,310 +1,320 @@
|
|||
# aug-cc-pCV(T+d)Z EMSL Basis Set Exchange Library 9/22/15 11:34 AM
|
||||
# Elements References
|
||||
# -------- ----------
|
||||
# Al - Ar: D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993).
|
||||
# Al - Cl: S. Yockel and A. K. Wilson, Core-valence correlation consistent basis sets for second-row atoms (Al-Ar) revisited, Theor. Chem. Acc. 120, 119 (2008).
|
||||
# Al - Ar: K.A. Peterson and T.H. Dunning, Jr., Accurate correlation consistent basis sets for molecular core?valence correlation effects: The second row atoms Al?Ar, and the first row atoms B?Ne revisited, J. Chem. Phys. 117, 10548 (2002).
|
||||
#
|
||||
|
||||
|
||||
|
||||
basis "Al_aug-cc-pCV(T+d)Z" SPHERICAL
|
||||
Al S
|
||||
205500.0000000 6.7883600E-05 -1.7637700E-05 4.0731500E-06
|
||||
30780.0000000 5.2714900E-04 -1.3719500E-04 3.1656600E-05
|
||||
7006.0000000 2.7620300E-03 -7.1891000E-04 1.6611600E-04
|
||||
1985.0000000 1.1472800E-02 -3.0114600E-03 6.9499200E-04
|
||||
649.1000000 3.9818800E-02 -1.0601400E-02 2.4551100E-03
|
||||
235.0000000 1.1504000E-01 -3.2134500E-02 7.4459800E-03
|
||||
91.6200000 2.6088700E-01 -8.0315600E-02 1.8825300E-02
|
||||
37.6700000 3.9638600E-01 -1.5679400E-01 3.7277200E-02
|
||||
15.9100000 2.8459700E-01 -1.6837600E-01 4.1949600E-02
|
||||
5.8500000 4.4458300E-02 1.2687900E-01 -3.5437500E-02
|
||||
2.5420000 -4.8983800E-03 5.6149400E-01 -1.7513200E-01
|
||||
1.0570000 2.6125300E-03 4.3661300E-01 -2.7620300E-01
|
||||
0.1455000 7.2206800E-04 -1.1456300E-02 6.5280900E-01
|
||||
205500.0000000 6.7883600E-05 -1.7637700E-05 4.0731500E-06
|
||||
30780.0000000 5.2714900E-04 -1.3719500E-04 3.1656600E-05
|
||||
7006.0000000 2.7620300E-03 -7.1891000E-04 1.6611600E-04
|
||||
1985.0000000 1.1472800E-02 -3.0114600E-03 6.9499200E-04
|
||||
649.1000000 3.9818800E-02 -1.0601400E-02 2.4551100E-03
|
||||
235.0000000 1.1504000E-01 -3.2134500E-02 7.4459800E-03
|
||||
91.6200000 2.6088700E-01 -8.0315600E-02 1.8825300E-02
|
||||
37.6700000 3.9638600E-01 -1.5679400E-01 3.7277200E-02
|
||||
15.9100000 2.8459700E-01 -1.6837600E-01 4.1949600E-02
|
||||
5.8500000 4.4458300E-02 1.2687900E-01 -3.5437500E-02
|
||||
2.5420000 -4.8983800E-03 5.6149400E-01 -1.7513200E-01
|
||||
1.0570000 2.6125300E-03 4.3661300E-01 -2.7620300E-01
|
||||
0.1455000 7.2206800E-04 -1.1456300E-02 6.5280900E-01
|
||||
Al S
|
||||
0.2931000 1.0000000E+00
|
||||
0.2931000 1.0000000
|
||||
Al S
|
||||
0.0565000 1.0000000E+00
|
||||
0.0565000 1.0000000
|
||||
Al S
|
||||
0.0221000 1.0000000E+00
|
||||
0.0221000 1.0000000
|
||||
Al S
|
||||
7.4880000 1.0000000E+00
|
||||
7.4880000 1.0000000
|
||||
Al S
|
||||
1.2720000 1.0000000E+00
|
||||
1.2720000 1.0000000
|
||||
Al P
|
||||
444.4000000 1.6278600E-03 -2.8634100E-04
|
||||
105.1000000 1.3068700E-02 -2.4230800E-03
|
||||
33.4700000 6.1234100E-02 -1.0865800E-02
|
||||
12.3300000 1.8787000E-01 -3.6430700E-02
|
||||
4.8690000 3.6045200E-01 -6.4107400E-02
|
||||
1.9610000 4.0845400E-01 -9.7223900E-02
|
||||
0.1888000 9.7651400E-03 5.0344800E-01
|
||||
444.4000000 1.6278600E-03 -2.8634100E-04
|
||||
105.1000000 1.3068700E-02 -2.4230800E-03
|
||||
33.4700000 6.1234100E-02 -1.0865800E-02
|
||||
12.3300000 1.8787000E-01 -3.6430700E-02
|
||||
4.8690000 3.6045200E-01 -6.4107400E-02
|
||||
1.9610000 4.0845400E-01 -9.7223900E-02
|
||||
0.1888000 9.7651400E-03 5.0344800E-01
|
||||
Al P
|
||||
0.7834000 1.0000000E+00
|
||||
0.7834000 1.0000000
|
||||
Al P
|
||||
0.0555700 1.0000000E+00
|
||||
0.0555700 1.0000000
|
||||
Al P
|
||||
0.0146000 1.0000000E+00
|
||||
0.0146000 1.0000000
|
||||
Al P
|
||||
2.2020000 1.0000000E+00
|
||||
2.2020000 1.0000000
|
||||
Al P
|
||||
5.5480000 1.0000000E+00
|
||||
5.5480000 1.0000000
|
||||
Al D
|
||||
1.7950000 1.0000000E+00
|
||||
1.7950000 1.0000000
|
||||
Al D
|
||||
0.3330000 1.0000000E+00
|
||||
0.3330000 1.0000000
|
||||
Al D
|
||||
0.1110000 1.0000000E+00
|
||||
0.1110000 1.0000000
|
||||
Al D
|
||||
0.0357000 1.0000000E+00
|
||||
0.0357000 1.0000000
|
||||
Al D
|
||||
4.9920000 1.0000000E+00
|
||||
4.9920000 1.0000000
|
||||
Al D
|
||||
13.8830000 1.0000000E+00
|
||||
13.8830000 1.0000000
|
||||
Al F
|
||||
0.2440000 1.0000000E+00
|
||||
0.2440000 1.0000000
|
||||
Al F
|
||||
0.0858000 1.0000000E+00
|
||||
0.0858000 1.0000000
|
||||
Al F
|
||||
5.6860000 1.0000000E+00
|
||||
5.6860000 1.0000000
|
||||
end
|
||||
basis "Si_aug-cc-pCV(T+d)Z" SPHERICAL
|
||||
Si S
|
||||
254900.0000000 6.2510100E-05 -1.6637000E-05 4.2625700E-06
|
||||
38190.0000000 4.8555300E-04 -1.2931000E-04 3.3106200E-05
|
||||
8690.0000000 2.5451600E-03 -6.7882800E-04 1.7401500E-04
|
||||
2462.0000000 1.0586600E-02 -2.8411700E-03 7.2757400E-04
|
||||
804.8000000 3.6878700E-02 -1.0055100E-02 2.5833300E-03
|
||||
291.3000000 1.0747900E-01 -3.0577400E-02 7.8635400E-03
|
||||
113.6000000 2.4793600E-01 -7.7725600E-02 2.0215500E-02
|
||||
46.7500000 3.9092700E-01 -1.5423600E-01 4.0732000E-02
|
||||
19.8200000 3.0202600E-01 -1.8036800E-01 4.9935800E-02
|
||||
7.7080000 5.5923600E-02 7.9821800E-02 -2.4939600E-02
|
||||
3.3400000 -4.0240600E-03 5.4744100E-01 -1.9035000E-01
|
||||
1.4020000 2.5803000E-03 4.8011900E-01 -3.1835000E-01
|
||||
0.2070000 6.0793000E-04 -1.0699600E-02 6.8118000E-01
|
||||
254900.0000000 6.2510100E-05 -1.6637000E-05 4.2625700E-06
|
||||
38190.0000000 4.8555300E-04 -1.2931000E-04 3.3106200E-05
|
||||
8690.0000000 2.5451600E-03 -6.7882800E-04 1.7401500E-04
|
||||
2462.0000000 1.0586600E-02 -2.8411700E-03 7.2757400E-04
|
||||
804.8000000 3.6878700E-02 -1.0055100E-02 2.5833300E-03
|
||||
291.3000000 1.0747900E-01 -3.0577400E-02 7.8635400E-03
|
||||
113.6000000 2.4793600E-01 -7.7725600E-02 2.0215500E-02
|
||||
46.7500000 3.9092700E-01 -1.5423600E-01 4.0732000E-02
|
||||
19.8200000 3.0202600E-01 -1.8036800E-01 4.9935800E-02
|
||||
7.7080000 5.5923600E-02 7.9821800E-02 -2.4939600E-02
|
||||
3.3400000 -4.0240600E-03 5.4744100E-01 -1.9035000E-01
|
||||
1.4020000 2.5803000E-03 4.8011900E-01 -3.1835000E-01
|
||||
0.2070000 6.0793000E-04 -1.0699600E-02 6.8118000E-01
|
||||
Si S
|
||||
0.4387000 1.0000000E+00
|
||||
0.4387000 1.0000000
|
||||
Si S
|
||||
0.0794400 1.0000000E+00
|
||||
0.0794400 1.0000000
|
||||
Si S
|
||||
0.0330000 1.0000000E+00
|
||||
0.0330000 1.0000000
|
||||
Si S
|
||||
9.1640000 1.0000000E+00
|
||||
9.1640000 1.0000000
|
||||
Si S
|
||||
1.6210000 1.0000000E+00
|
||||
1.6210000 1.0000000
|
||||
Si P
|
||||
481.5000000 1.9204500E-03 -4.0522000E-04
|
||||
113.9000000 1.5355200E-02 -3.3589600E-03
|
||||
36.2300000 7.1399100E-02 -1.5286000E-02
|
||||
13.3400000 2.1305200E-01 -4.8921800E-02
|
||||
5.2520000 3.9035400E-01 -8.5500800E-02
|
||||
2.1200000 3.9372100E-01 -1.1213700E-01
|
||||
0.2528000 3.9563000E-03 5.5191900E-01
|
||||
481.5000000 1.9204500E-03 -4.0522000E-04
|
||||
113.9000000 1.5355200E-02 -3.3589600E-03
|
||||
36.2300000 7.1399100E-02 -1.5286000E-02
|
||||
13.3400000 2.1305200E-01 -4.8921800E-02
|
||||
5.2520000 3.9035400E-01 -8.5500800E-02
|
||||
2.1200000 3.9372100E-01 -1.1213700E-01
|
||||
0.2528000 3.9563000E-03 5.5191900E-01
|
||||
Si P
|
||||
0.8561000 1.0000000E+00
|
||||
0.8561000 1.0000000
|
||||
Si P
|
||||
0.0788900 1.0000000E+00
|
||||
0.0788900 1.0000000
|
||||
Si P
|
||||
0.0237000 1.0000000E+00
|
||||
0.0237000 1.0000000
|
||||
Si P
|
||||
6.4580000 1.0000000E+00
|
||||
6.4580000 1.0000000
|
||||
Si P
|
||||
2.5170000 1.0000000E+00
|
||||
2.5170000 1.0000000
|
||||
Si D
|
||||
2.2510000 1.0000000E+00
|
||||
2.2510000 1.0000000
|
||||
Si D
|
||||
0.4760000 1.0000000E+00
|
||||
0.4760000 1.0000000
|
||||
Si D
|
||||
0.1600000 1.0000000E+00
|
||||
0.1600000 1.0000000
|
||||
Si D
|
||||
0.0551000 1.0000000E+00
|
||||
0.0551000 1.0000000
|
||||
Si D
|
||||
16.9990000 1.0000000E+00
|
||||
16.9990000 1.0000000
|
||||
Si D
|
||||
6.1860000 1.0000000E+00
|
||||
6.1860000 1.0000000
|
||||
Si F
|
||||
0.3360000 1.0000000E+00
|
||||
0.3360000 1.0000000
|
||||
Si F
|
||||
0.1250000 1.0000000E+00
|
||||
0.1250000 1.0000000
|
||||
Si F
|
||||
7.0010000 1.0000000E+00
|
||||
7.0010000 1.0000000
|
||||
end
|
||||
basis "P_aug-cc-pCV(T+d)Z" SPHERICAL
|
||||
P S
|
||||
312400.0000000 5.7696000E-05 -1.5670900E-05 4.3063100E-06
|
||||
46800.0000000 4.4829600E-04 -1.2172400E-04 3.3419400E-05
|
||||
10650.0000000 2.3493900E-03 -6.3967200E-04 1.7588500E-04
|
||||
3018.0000000 9.7826500E-03 -2.6742600E-03 7.3434000E-04
|
||||
986.8000000 3.4146700E-02 -9.4983100E-03 2.6177500E-03
|
||||
357.4000000 1.0020400E-01 -2.8934900E-02 7.9785200E-03
|
||||
139.6000000 2.3437200E-01 -7.4512100E-02 2.0794000E-02
|
||||
57.6300000 3.8243400E-01 -1.4993800E-01 4.2444600E-02
|
||||
24.6000000 3.1808800E-01 -1.8946700E-01 5.6343600E-02
|
||||
10.1200000 7.0778800E-02 3.6327000E-02 -1.2735800E-02
|
||||
4.2830000 -1.8179900E-03 5.2881600E-01 -1.9649500E-01
|
||||
1.8050000 2.1618000E-03 5.1911500E-01 -3.5355500E-01
|
||||
0.2782000 4.3229700E-04 -9.2569500E-03 7.0091200E-01
|
||||
312400.0000000 5.7696000E-05 -1.5670900E-05 4.3063100E-06
|
||||
46800.0000000 4.4829600E-04 -1.2172400E-04 3.3419400E-05
|
||||
10650.0000000 2.3493900E-03 -6.3967200E-04 1.7588500E-04
|
||||
3018.0000000 9.7826500E-03 -2.6742600E-03 7.3434000E-04
|
||||
986.8000000 3.4146700E-02 -9.4983100E-03 2.6177500E-03
|
||||
357.4000000 1.0020400E-01 -2.8934900E-02 7.9785200E-03
|
||||
139.6000000 2.3437200E-01 -7.4512100E-02 2.0794000E-02
|
||||
57.6300000 3.8243400E-01 -1.4993800E-01 4.2444600E-02
|
||||
24.6000000 3.1808800E-01 -1.8946700E-01 5.6343600E-02
|
||||
10.1200000 7.0778800E-02 3.6327000E-02 -1.2735800E-02
|
||||
4.2830000 -1.8179900E-03 5.2881600E-01 -1.9649500E-01
|
||||
1.8050000 2.1618000E-03 5.1911500E-01 -3.5355500E-01
|
||||
0.2782000 4.3229700E-04 -9.2569500E-03 7.0091200E-01
|
||||
P S
|
||||
0.6158000 1.0000000E+00
|
||||
0.6158000 1.0000000
|
||||
P S
|
||||
0.1055000 1.0000000E+00
|
||||
0.1055000 1.0000000
|
||||
P S
|
||||
0.0409000 1.0000000E+00
|
||||
0.0409000 1.0000000
|
||||
P S
|
||||
10.9780000 1.0000000E+00
|
||||
10.9780000 1.0000000
|
||||
P S
|
||||
2.0060000 1.0000000E+00
|
||||
2.0060000 1.0000000
|
||||
P P
|
||||
504.9000000 2.3372800E-03 -5.5523600E-04
|
||||
119.4000000 1.8541000E-02 -4.4591300E-03
|
||||
37.9600000 8.4969300E-02 -2.0635000E-02
|
||||
13.9500000 2.4461500E-01 -6.1769400E-02
|
||||
5.4570000 4.2276600E-01 -1.0892400E-01
|
||||
2.1770000 3.6843900E-01 -1.0559900E-01
|
||||
0.2877000 -3.7900500E-03 5.7698100E-01
|
||||
504.9000000 2.3372800E-03 -5.5523600E-04
|
||||
119.4000000 1.8541000E-02 -4.4591300E-03
|
||||
37.9600000 8.4969300E-02 -2.0635000E-02
|
||||
13.9500000 2.4461500E-01 -6.1769400E-02
|
||||
5.4570000 4.2276600E-01 -1.0892400E-01
|
||||
2.1770000 3.6843900E-01 -1.0559900E-01
|
||||
0.2877000 -3.7900500E-03 5.7698100E-01
|
||||
P P
|
||||
0.8010000 1.0000000E+00
|
||||
0.8010000 1.0000000
|
||||
P P
|
||||
0.0971400 1.0000000E+00
|
||||
0.0971400 1.0000000
|
||||
P P
|
||||
0.0307000 1.0000000E+00
|
||||
0.0307000 1.0000000
|
||||
P P
|
||||
7.0840000 1.0000000E+00
|
||||
7.0840000 1.0000000
|
||||
P P
|
||||
2.7010000 1.0000000E+00
|
||||
2.7010000 1.0000000
|
||||
P D
|
||||
2.7500000 1.0000000E+00
|
||||
2.7500000 1.0000000
|
||||
P D
|
||||
0.6480000 1.0000000E+00
|
||||
0.6480000 1.0000000
|
||||
P D
|
||||
0.2180000 1.0000000E+00
|
||||
0.2180000 1.0000000
|
||||
P D
|
||||
0.0775000 1.0000000E+00
|
||||
0.0775000 1.0000000
|
||||
P D
|
||||
20.4790000 1.0000000E+00
|
||||
20.4790000 1.0000000
|
||||
P D
|
||||
7.5040000 1.0000000E+00
|
||||
7.5040000 1.0000000
|
||||
P F
|
||||
0.4520000 1.0000000E+00
|
||||
0.4520000 1.0000000
|
||||
P F
|
||||
0.1650000 1.0000000E+00
|
||||
0.1650000 1.0000000
|
||||
P F
|
||||
8.4620000 1.0000000E+00
|
||||
8.4620000 1.0000000
|
||||
end
|
||||
basis "S_aug-cc-pCV(T+d)Z" SPHERICAL
|
||||
S S
|
||||
374100.0000000 5.4214000E-05 -1.4983700E-05 4.3506600E-06
|
||||
56050.0000000 4.2085500E-04 -1.1619800E-04 3.3714000E-05
|
||||
12760.0000000 2.2069800E-03 -6.1158300E-04 1.7767400E-04
|
||||
3615.0000000 9.1925800E-03 -2.5537000E-03 7.4111600E-04
|
||||
1183.0000000 3.2112300E-02 -9.0870800E-03 2.6459100E-03
|
||||
428.8000000 9.4668300E-02 -2.7704500E-02 8.0748700E-03
|
||||
167.8000000 2.2363000E-01 -7.2002000E-02 2.1227600E-02
|
||||
69.4700000 3.7439300E-01 -1.4643900E-01 4.3832300E-02
|
||||
29.8400000 3.2910800E-01 -1.9515000E-01 6.1271600E-02
|
||||
12.7200000 8.4703800E-02 8.1919300E-03 -3.6151000E-03
|
||||
5.2440000 4.4085100E-04 5.1660100E-01 -2.0451000E-01
|
||||
2.2190000 1.6482700E-03 5.4217800E-01 -3.8187100E-01
|
||||
0.3490000 3.0130600E-04 -9.1807200E-03 7.1414700E-01
|
||||
374100.0000000 5.4214000E-05 -1.4983700E-05 4.3506600E-06
|
||||
56050.0000000 4.2085500E-04 -1.1619800E-04 3.3714000E-05
|
||||
12760.0000000 2.2069800E-03 -6.1158300E-04 1.7767400E-04
|
||||
3615.0000000 9.1925800E-03 -2.5537000E-03 7.4111600E-04
|
||||
1183.0000000 3.2112300E-02 -9.0870800E-03 2.6459100E-03
|
||||
428.8000000 9.4668300E-02 -2.7704500E-02 8.0748700E-03
|
||||
167.8000000 2.2363000E-01 -7.2002000E-02 2.1227600E-02
|
||||
69.4700000 3.7439300E-01 -1.4643900E-01 4.3832300E-02
|
||||
29.8400000 3.2910800E-01 -1.9515000E-01 6.1271600E-02
|
||||
12.7200000 8.4703800E-02 8.1919300E-03 -3.6151000E-03
|
||||
5.2440000 4.4085100E-04 5.1660100E-01 -2.0451000E-01
|
||||
2.2190000 1.6482700E-03 5.4217800E-01 -3.8187100E-01
|
||||
0.3490000 3.0130600E-04 -9.1807200E-03 7.1414700E-01
|
||||
S S
|
||||
0.7767000 1.0000000E+00
|
||||
0.7767000 1.0000000
|
||||
S S
|
||||
0.1322000 1.0000000E+00
|
||||
0.1322000 1.0000000
|
||||
S S
|
||||
0.0497000 1.0000000E+00
|
||||
0.0497000 1.0000000
|
||||
S S
|
||||
12.9280000 1.0000000E+00
|
||||
12.9280000 1.0000000
|
||||
S S
|
||||
2.4130000 1.0000000E+00
|
||||
2.4130000 1.0000000
|
||||
S P
|
||||
574.4000000 2.4226400E-03 -6.2010200E-04
|
||||
135.8000000 1.9279600E-02 -4.9388200E-03
|
||||
43.1900000 8.8540100E-02 -2.3264700E-02
|
||||
15.8700000 2.5465400E-01 -6.8519500E-02
|
||||
6.2080000 4.3398400E-01 -1.2389600E-01
|
||||
2.4830000 3.5495300E-01 -9.6949900E-02
|
||||
0.3229000 -5.0297700E-03 5.6939400E-01
|
||||
574.4000000 2.4226400E-03 -6.2010200E-04
|
||||
135.8000000 1.9279600E-02 -4.9388200E-03
|
||||
43.1900000 8.8540100E-02 -2.3264700E-02
|
||||
15.8700000 2.5465400E-01 -6.8519500E-02
|
||||
6.2080000 4.3398400E-01 -1.2389600E-01
|
||||
2.4830000 3.5495300E-01 -9.6949900E-02
|
||||
0.3229000 -5.0297700E-03 5.6939400E-01
|
||||
S P
|
||||
0.8688000 1.0000000E+00
|
||||
0.8688000 1.0000000
|
||||
S P
|
||||
0.1098000 1.0000000E+00
|
||||
0.1098000 1.0000000
|
||||
S P
|
||||
0.0351000 1.0000000E+00
|
||||
0.0351000 1.0000000
|
||||
S P
|
||||
8.1140000 1.0000000E+00
|
||||
8.1140000 1.0000000
|
||||
S P
|
||||
3.1060000 1.0000000E+00
|
||||
3.1060000 1.0000000
|
||||
S D
|
||||
3.2390000 1.0000000E+00
|
||||
3.2390000 1.0000000
|
||||
S D
|
||||
0.8120000 1.0000000E+00
|
||||
0.8120000 1.0000000
|
||||
S D
|
||||
0.2730000 1.0000000E+00
|
||||
0.2730000 1.0000000
|
||||
S D
|
||||
0.1010000 1.0000000E+00
|
||||
0.1010000 1.0000000
|
||||
S D
|
||||
24.0050000 1.0000000E+00
|
||||
24.0050000 1.0000000
|
||||
S D
|
||||
8.8180000 1.0000000E+00
|
||||
8.8180000 1.0000000
|
||||
S F
|
||||
0.5570000 1.0000000E+00
|
||||
0.5570000 1.0000000
|
||||
S F
|
||||
0.2180000 1.0000000E+00
|
||||
0.2180000 1.0000000
|
||||
S F
|
||||
10.0520000 1.0000000E+00
|
||||
10.0520000 1.0000000
|
||||
end
|
||||
basis "Cl_aug-cc-pCV(T+d)Z" SPHERICAL
|
||||
Cl S
|
||||
456100.0000000 4.9297000E-05 -1.3830400E-05 4.1854600E-06
|
||||
68330.0000000 3.8302900E-04 -1.0727900E-04 3.2439500E-05
|
||||
15550.0000000 2.0085400E-03 -5.6508300E-04 1.7110500E-04
|
||||
4405.0000000 8.3855800E-03 -2.3613500E-03 7.1417600E-04
|
||||
1439.0000000 2.9470300E-02 -8.4588600E-03 2.5670500E-03
|
||||
520.4000000 8.7832500E-02 -2.5963800E-02 7.8855200E-03
|
||||
203.1000000 2.1147300E-01 -6.8636200E-02 2.1086700E-02
|
||||
83.9600000 3.6536400E-01 -1.4187400E-01 4.4226400E-02
|
||||
36.2000000 3.4088400E-01 -1.9931900E-01 6.5167000E-02
|
||||
15.8300000 1.0213300E-01 -1.9566200E-02 6.0301200E-03
|
||||
6.3340000 3.1167500E-03 4.9974100E-01 -2.0649500E-01
|
||||
2.6940000 1.0575100E-03 5.6373600E-01 -4.0587100E-01
|
||||
0.4313000 1.5613600E-04 -8.3509100E-03 7.2566100E-01
|
||||
456100.0000000 4.9297000E-05 -1.3830400E-05 4.1854600E-06
|
||||
68330.0000000 3.8302900E-04 -1.0727900E-04 3.2439500E-05
|
||||
15550.0000000 2.0085400E-03 -5.6508300E-04 1.7110500E-04
|
||||
4405.0000000 8.3855800E-03 -2.3613500E-03 7.1417600E-04
|
||||
1439.0000000 2.9470300E-02 -8.4588600E-03 2.5670500E-03
|
||||
520.4000000 8.7832500E-02 -2.5963800E-02 7.8855200E-03
|
||||
203.1000000 2.1147300E-01 -6.8636200E-02 2.1086700E-02
|
||||
83.9600000 3.6536400E-01 -1.4187400E-01 4.4226400E-02
|
||||
36.2000000 3.4088400E-01 -1.9931900E-01 6.5167000E-02
|
||||
15.8300000 1.0213300E-01 -1.9566200E-02 6.0301200E-03
|
||||
6.3340000 3.1167500E-03 4.9974100E-01 -2.0649500E-01
|
||||
2.6940000 1.0575100E-03 5.6373600E-01 -4.0587100E-01
|
||||
0.4313000 1.5613600E-04 -8.3509100E-03 7.2566100E-01
|
||||
Cl S
|
||||
0.9768000 1.0000000E+00
|
||||
0.9768000 1.0000000
|
||||
Cl S
|
||||
0.1625000 1.0000000E+00
|
||||
0.1625000 1.0000000
|
||||
Cl S
|
||||
0.0591000 1.0000000E+00
|
||||
0.0591000 1.0000000
|
||||
Cl S
|
||||
15.0640000 1.0000000E+00
|
||||
15.0640000 1.0000000
|
||||
Cl S
|
||||
2.8740000 1.0000000E+00
|
||||
2.8740000 1.0000000
|
||||
Cl P
|
||||
663.3000000 2.4044800E-03 -6.5214500E-04
|
||||
156.8000000 1.9214800E-02 -5.1944500E-03
|
||||
49.9800000 8.8509700E-02 -2.4693800E-02
|
||||
18.4200000 2.5602000E-01 -7.2816700E-02
|
||||
7.2400000 4.3692700E-01 -1.3403000E-01
|
||||
2.9220000 3.5033400E-01 -9.4774200E-02
|
||||
0.3818000 -4.5842300E-03 5.6466700E-01
|
||||
663.3000000 2.4044800E-03 -6.5214500E-04
|
||||
156.8000000 1.9214800E-02 -5.1944500E-03
|
||||
49.9800000 8.8509700E-02 -2.4693800E-02
|
||||
18.4200000 2.5602000E-01 -7.2816700E-02
|
||||
7.2400000 4.3692700E-01 -1.3403000E-01
|
||||
2.9220000 3.5033400E-01 -9.4774200E-02
|
||||
0.3818000 -4.5842300E-03 5.6466700E-01
|
||||
Cl P
|
||||
1.0220000 1.0000000E+00
|
||||
1.0220000 1.0000000
|
||||
Cl P
|
||||
0.1301000 1.0000000E+00
|
||||
0.1301000 1.0000000
|
||||
Cl P
|
||||
0.0419000 1.0000000E+00
|
||||
0.0419000 1.0000000
|
||||
Cl P
|
||||
9.4800000 1.0000000E+00
|
||||
9.4800000 1.0000000
|
||||
Cl P
|
||||
3.6680000 1.0000000E+00
|
||||
3.6680000 1.0000000
|
||||
Cl D
|
||||
3.8460000 1.0000000E+00
|
||||
3.8460000 1.0000000
|
||||
Cl D
|
||||
1.0110000 1.0000000E+00
|
||||
1.0110000 1.0000000
|
||||
Cl D
|
||||
0.3390000 1.0000000E+00
|
||||
0.3390000 1.0000000
|
||||
Cl D
|
||||
0.1300000 1.0000000E+00
|
||||
0.1300000 1.0000000
|
||||
Cl D
|
||||
28.0950000 1.0000000E+00
|
||||
28.0950000 1.0000000
|
||||
Cl D
|
||||
10.3950000 1.0000000E+00
|
||||
10.3950000 1.0000000
|
||||
Cl F
|
||||
0.7060000 1.0000000E+00
|
||||
0.7060000 1.0000000
|
||||
Cl F
|
||||
0.3120000 1.0000000E+00
|
||||
0.3120000 1.0000000
|
||||
Cl F
|
||||
11.7790000 1.0000000E+00
|
||||
11.7790000 1.0000000
|
||||
end
|
||||
|
|
|
|||
1176
src/basis/libraries/aug-pcsseg-0
Normal file
1176
src/basis/libraries/aug-pcsseg-0
Normal file
File diff suppressed because it is too large
Load diff
1558
src/basis/libraries/aug-pcsseg-1
Normal file
1558
src/basis/libraries/aug-pcsseg-1
Normal file
File diff suppressed because it is too large
Load diff
2116
src/basis/libraries/aug-pcsseg-2
Normal file
2116
src/basis/libraries/aug-pcsseg-2
Normal file
File diff suppressed because it is too large
Load diff
2924
src/basis/libraries/aug-pcsseg-3
Normal file
2924
src/basis/libraries/aug-pcsseg-3
Normal file
File diff suppressed because it is too large
Load diff
3718
src/basis/libraries/aug-pcsseg-4
Normal file
3718
src/basis/libraries/aug-pcsseg-4
Normal file
File diff suppressed because it is too large
Load diff
|
|
@ -1,247 +1,250 @@
|
|||
# cc-pV(T+d)Z EMSL Basis Set Exchange Library 3/19/10 12:41 PM
|
||||
# cc-pV(T+d)Z-DK EMSL Basis Set Exchange Library 9/22/15 11:33 AM
|
||||
# Elements References
|
||||
# -------- ----------
|
||||
# Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, J. Chem. Phys. 114,
|
||||
# 9244 (2001)
|
||||
# Al - Ar: D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993).
|
||||
# Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited, J. Chem. Phys. 114, 9244 (2001).
|
||||
# H - Kr: W.A. de Jong, R.J. Harrison and D.A. Dixon, Parallel Douglas?Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas?Kroll contracted basis sets, J. Chem. Phys. 114, 48 (2001).
|
||||
#
|
||||
|
||||
|
||||
|
||||
basis "Al_cc-pV(T+d)Z-DK" SPHERICAL
|
||||
Al S
|
||||
205500.0000000 2.4860000E-04 -6.4900000E-05 1.5000000E-05
|
||||
30780.0000000 9.1830000E-04 -2.4010000E-04 5.5400000E-05
|
||||
7006.0000000 3.4388000E-03 -9.0000000E-04 2.0800000E-04
|
||||
1985.0000000 1.2430900E-02 -3.2826000E-03 7.5790000E-04
|
||||
649.1000000 4.1137200E-02 -1.1017000E-02 2.5517000E-03
|
||||
235.0000000 1.1651980E-01 -3.2743000E-02 7.5909000E-03
|
||||
91.6200000 2.6172170E-01 -8.0970200E-02 1.8979200E-02
|
||||
37.6700000 3.9539850E-01 -1.5711160E-01 3.7377900E-02
|
||||
15.9100000 2.8279770E-01 -1.6673950E-01 4.1502700E-02
|
||||
5.8500000 4.4059500E-02 1.2999490E-01 -3.6245400E-02
|
||||
2.5420000 -4.8440000E-03 5.6194100E-01 -1.7594550E-01
|
||||
1.0570000 2.5850000E-03 4.3376330E-01 -2.7479580E-01
|
||||
0.1455000 7.1320000E-04 -1.1100800E-02 6.5211090E-01
|
||||
205500.0000000 2.4860000E-04 -6.4900000E-05 1.5000000E-05
|
||||
30780.0000000 9.1830000E-04 -2.4010000E-04 5.5400000E-05
|
||||
7006.0000000 3.4388000E-03 -9.0000000E-04 2.0800000E-04
|
||||
1985.0000000 1.2430900E-02 -3.2826000E-03 7.5790000E-04
|
||||
649.1000000 4.1137200E-02 -1.1017000E-02 2.5517000E-03
|
||||
235.0000000 1.1651980E-01 -3.2743000E-02 7.5909000E-03
|
||||
91.6200000 2.6172170E-01 -8.0970200E-02 1.8979200E-02
|
||||
37.6700000 3.9539850E-01 -1.5711160E-01 3.7377900E-02
|
||||
15.9100000 2.8279770E-01 -1.6673950E-01 4.1502700E-02
|
||||
5.8500000 4.4059500E-02 1.2999490E-01 -3.6245400E-02
|
||||
2.5420000 -4.8440000E-03 5.6194100E-01 -1.7594550E-01
|
||||
1.0570000 2.5850000E-03 4.3376330E-01 -2.7479580E-01
|
||||
0.1455000 7.1320000E-04 -1.1100800E-02 6.5211090E-01
|
||||
Al S
|
||||
0.2931000 1.0000000E+00
|
||||
0.2931000 1.0000000
|
||||
Al S
|
||||
0.0565000 1.0000000E+00
|
||||
0.0565000 1.0000000
|
||||
Al P
|
||||
444.4000000 1.7470000E-03 -3.0760000E-04
|
||||
105.1000000 1.3306100E-02 -2.4646000E-03
|
||||
33.4700000 6.1662300E-02 -1.0937500E-02
|
||||
12.3300000 1.8823500E-01 -3.6471100E-02
|
||||
4.8690000 3.6042800E-01 -6.4039400E-02
|
||||
1.9610000 4.0807220E-01 -9.7065200E-02
|
||||
0.1888000 9.7994000E-03 5.0271040E-01
|
||||
444.4000000 1.7470000E-03 -3.0760000E-04
|
||||
105.1000000 1.3306100E-02 -2.4646000E-03
|
||||
33.4700000 6.1662300E-02 -1.0937500E-02
|
||||
12.3300000 1.8823500E-01 -3.6471100E-02
|
||||
4.8690000 3.6042800E-01 -6.4039400E-02
|
||||
1.9610000 4.0807220E-01 -9.7065200E-02
|
||||
0.1888000 9.7994000E-03 5.0271040E-01
|
||||
Al P
|
||||
0.7834000 1.0000000E+00
|
||||
0.7834000 1.0000000
|
||||
Al P
|
||||
0.0555700 1.0000000E+00
|
||||
0.0555700 1.0000000
|
||||
Al D
|
||||
1.5700000 1.0000000E+00
|
||||
1.5700000 1.0000000
|
||||
Al D
|
||||
0.3330000 1.0000000E+00
|
||||
0.3330000 1.0000000
|
||||
Al D
|
||||
0.1110000 1.0000000E+00
|
||||
0.1110000 1.0000000
|
||||
Al F
|
||||
0.2440000 1.0000000E+00
|
||||
0.2440000 1.0000000
|
||||
end
|
||||
basis "Si_cc-pV(T+d)Z-DK" SPHERICAL
|
||||
Si S
|
||||
254900.0000000 2.5290000E-04 -6.7600000E-05 1.7300000E-05
|
||||
38190.0000000 9.0900000E-04 -2.4340000E-04 6.2400000E-05
|
||||
8690.0000000 3.3025000E-03 -8.8630000E-04 2.2720000E-04
|
||||
2462.0000000 1.1675900E-02 -3.1552000E-03 8.0850000E-04
|
||||
804.8000000 3.8379500E-02 -1.0536300E-02 2.7076000E-03
|
||||
291.3000000 1.0920470E-01 -3.1284800E-02 8.0506000E-03
|
||||
113.6000000 2.4901270E-01 -7.8524500E-02 2.0426100E-02
|
||||
46.7500000 3.8994730E-01 -1.5465060E-01 4.0872800E-02
|
||||
19.8200000 2.9988300E-01 -1.7868180E-01 4.9430000E-02
|
||||
7.7080000 5.5349800E-02 8.3419200E-02 -2.5995200E-02
|
||||
3.3400000 -3.9710000E-03 5.4854150E-01 -1.9151910E-01
|
||||
1.4020000 2.5494000E-03 4.7674480E-01 -3.1672530E-01
|
||||
0.2070000 6.0010000E-04 -1.0321200E-02 6.8073320E-01
|
||||
254900.0000000 2.5290000E-04 -6.7600000E-05 1.7300000E-05
|
||||
38190.0000000 9.0900000E-04 -2.4340000E-04 6.2400000E-05
|
||||
8690.0000000 3.3025000E-03 -8.8630000E-04 2.2720000E-04
|
||||
2462.0000000 1.1675900E-02 -3.1552000E-03 8.0850000E-04
|
||||
804.8000000 3.8379500E-02 -1.0536300E-02 2.7076000E-03
|
||||
291.3000000 1.0920470E-01 -3.1284800E-02 8.0506000E-03
|
||||
113.6000000 2.4901270E-01 -7.8524500E-02 2.0426100E-02
|
||||
46.7500000 3.8994730E-01 -1.5465060E-01 4.0872800E-02
|
||||
19.8200000 2.9988300E-01 -1.7868180E-01 4.9430000E-02
|
||||
7.7080000 5.5349800E-02 8.3419200E-02 -2.5995200E-02
|
||||
3.3400000 -3.9710000E-03 5.4854150E-01 -1.9151910E-01
|
||||
1.4020000 2.5494000E-03 4.7674480E-01 -3.1672530E-01
|
||||
0.2070000 6.0010000E-04 -1.0321200E-02 6.8073320E-01
|
||||
Si S
|
||||
0.4387000 1.0000000E+00
|
||||
0.4387000 1.0000000
|
||||
Si S
|
||||
0.0794400 1.0000000E+00
|
||||
0.0794400 1.0000000
|
||||
Si P
|
||||
481.5000000 2.0745000E-03 -4.3810000E-04
|
||||
113.9000000 1.5664400E-02 -3.4247000E-03
|
||||
36.2300000 7.1951800E-02 -1.5402300E-02
|
||||
13.3400000 2.1348970E-01 -4.8993100E-02
|
||||
5.2520000 3.9027290E-01 -8.5419200E-02
|
||||
2.1200000 3.9321550E-01 -1.1190970E-01
|
||||
0.2528000 3.9858000E-03 5.5137070E-01
|
||||
481.5000000 2.0745000E-03 -4.3810000E-04
|
||||
113.9000000 1.5664400E-02 -3.4247000E-03
|
||||
36.2300000 7.1951800E-02 -1.5402300E-02
|
||||
13.3400000 2.1348970E-01 -4.8993100E-02
|
||||
5.2520000 3.9027290E-01 -8.5419200E-02
|
||||
2.1200000 3.9321550E-01 -1.1190970E-01
|
||||
0.2528000 3.9858000E-03 5.5137070E-01
|
||||
Si P
|
||||
0.8561000 1.0000000E+00
|
||||
0.8561000 1.0000000
|
||||
Si P
|
||||
0.0788900 1.0000000E+00
|
||||
0.0788900 1.0000000
|
||||
Si D
|
||||
2.3030000 1.0000000E+00
|
||||
2.3030000 1.0000000
|
||||
Si D
|
||||
0.4760000 1.0000000E+00
|
||||
0.4760000 1.0000000
|
||||
Si D
|
||||
0.1600000 1.0000000E+00
|
||||
0.1600000 1.0000000
|
||||
Si F
|
||||
0.3360000 1.0000000E+00
|
||||
0.3360000 1.0000000
|
||||
end
|
||||
basis "P_cc-pV(T+d)Z-DK" SPHERICAL
|
||||
P S
|
||||
312400.0000000 2.5710000E-04 -7.0200000E-05 -1.9300000E-05
|
||||
46800.0000000 9.0200000E-04 -2.4650000E-04 -6.7700000E-05
|
||||
10650.0000000 3.1853000E-03 -8.7320000E-04 -2.4010000E-04
|
||||
3018.0000000 1.1005500E-02 -3.0327000E-03 -8.3340000E-04
|
||||
986.8000000 3.5835900E-02 -1.0047300E-02 -2.7699000E-03
|
||||
357.4000000 1.0218610E-01 -2.9743600E-02 -8.2076000E-03
|
||||
139.6000000 2.3572070E-01 -7.5466600E-02 -2.1065200E-02
|
||||
57.6300000 3.8152040E-01 -1.5046880E-01 -4.2631000E-02
|
||||
24.6000000 3.1560270E-01 -1.8783910E-01 -5.5825000E-02
|
||||
10.1200000 6.9962100E-02 4.0398700E-02 1.4028400E-02
|
||||
4.2830000 -1.7854000E-03 5.3081690E-01 1.9811700E-01
|
||||
1.8050000 2.1312000E-03 5.1516520E-01 3.5174650E-01
|
||||
0.2782000 4.2550000E-04 -8.9109000E-03 -7.0084740E-01
|
||||
312400.0000000 2.5710000E-04 -7.0200000E-05 -1.9300000E-05
|
||||
46800.0000000 9.0200000E-04 -2.4650000E-04 -6.7700000E-05
|
||||
10650.0000000 3.1853000E-03 -8.7320000E-04 -2.4010000E-04
|
||||
3018.0000000 1.1005500E-02 -3.0327000E-03 -8.3340000E-04
|
||||
986.8000000 3.5835900E-02 -1.0047300E-02 -2.7699000E-03
|
||||
357.4000000 1.0218610E-01 -2.9743600E-02 -8.2076000E-03
|
||||
139.6000000 2.3572070E-01 -7.5466600E-02 -2.1065200E-02
|
||||
57.6300000 3.8152040E-01 -1.5046880E-01 -4.2631000E-02
|
||||
24.6000000 3.1560270E-01 -1.8783910E-01 -5.5825000E-02
|
||||
10.1200000 6.9962100E-02 4.0398700E-02 1.4028400E-02
|
||||
4.2830000 -1.7854000E-03 5.3081690E-01 1.9811700E-01
|
||||
1.8050000 2.1312000E-03 5.1516520E-01 3.5174650E-01
|
||||
0.2782000 4.2550000E-04 -8.9109000E-03 -7.0084740E-01
|
||||
P S
|
||||
0.6158000 1.0000000E+00
|
||||
0.6158000 1.0000000
|
||||
P S
|
||||
0.1055000 1.0000000E+00
|
||||
0.1055000 1.0000000
|
||||
P P
|
||||
504.9000000 2.5366000E-03 -6.0280000E-04
|
||||
119.4000000 1.8942600E-02 -4.5552000E-03
|
||||
37.9600000 8.5670600E-02 -2.0804700E-02
|
||||
13.9500000 2.4511210E-01 -6.1863500E-02
|
||||
5.4570000 4.2256980E-01 -1.0881450E-01
|
||||
2.1770000 3.6777690E-01 -1.0521490E-01
|
||||
0.2877000 -3.7587000E-03 5.7646540E-01
|
||||
504.9000000 2.5366000E-03 -6.0280000E-04
|
||||
119.4000000 1.8942600E-02 -4.5552000E-03
|
||||
37.9600000 8.5670600E-02 -2.0804700E-02
|
||||
13.9500000 2.4511210E-01 -6.1863500E-02
|
||||
5.4570000 4.2256980E-01 -1.0881450E-01
|
||||
2.1770000 3.6777690E-01 -1.0521490E-01
|
||||
0.2877000 -3.7587000E-03 5.7646540E-01
|
||||
P P
|
||||
0.8010000 1.0000000E+00
|
||||
0.8010000 1.0000000
|
||||
P P
|
||||
0.0971400 1.0000000E+00
|
||||
0.0971400 1.0000000
|
||||
P D
|
||||
3.1200000 1.0000000E+00
|
||||
3.1200000 1.0000000
|
||||
P D
|
||||
0.6480000 1.0000000E+00
|
||||
0.6480000 1.0000000
|
||||
P D
|
||||
0.2180000 1.0000000E+00
|
||||
0.2180000 1.0000000
|
||||
P F
|
||||
0.4520000 1.0000000E+00
|
||||
0.4520000 1.0000000
|
||||
end
|
||||
basis "S_cc-pV(T+d)Z-DK" SPHERICAL
|
||||
S S
|
||||
374100.0000000 2.6380000E-04 -7.3300000E-05 2.1300000E-05
|
||||
56050.0000000 9.0620000E-04 -2.5210000E-04 7.3200000E-05
|
||||
12760.0000000 3.1247000E-03 -8.7250000E-04 2.5350000E-04
|
||||
3615.0000000 1.0560300E-02 -2.9604000E-03 8.5990000E-04
|
||||
1183.0000000 3.4003500E-02 -9.7096000E-03 2.8283000E-03
|
||||
428.8000000 9.6921900E-02 -2.8622900E-02 8.3497000E-03
|
||||
167.8000000 2.2525820E-01 -7.3120400E-02 2.1563800E-02
|
||||
69.4700000 3.7355120E-01 -1.4709610E-01 4.4071400E-02
|
||||
29.8400000 3.2628780E-01 -1.9357290E-01 6.0740600E-02
|
||||
12.7200000 8.3612900E-02 1.2826600E-02 -5.1710000E-03
|
||||
5.2440000 4.4290000E-04 5.1947490E-01 -2.0668340E-01
|
||||
2.2190000 1.6215000E-03 5.3755120E-01 -3.7965250E-01
|
||||
0.3490000 2.9570000E-04 -8.8273000E-03 7.1393360E-01
|
||||
374100.0000000 2.6380000E-04 -7.3300000E-05 2.1300000E-05
|
||||
56050.0000000 9.0620000E-04 -2.5210000E-04 7.3200000E-05
|
||||
12760.0000000 3.1247000E-03 -8.7250000E-04 2.5350000E-04
|
||||
3615.0000000 1.0560300E-02 -2.9604000E-03 8.5990000E-04
|
||||
1183.0000000 3.4003500E-02 -9.7096000E-03 2.8283000E-03
|
||||
428.8000000 9.6921900E-02 -2.8622900E-02 8.3497000E-03
|
||||
167.8000000 2.2525820E-01 -7.3120400E-02 2.1563800E-02
|
||||
69.4700000 3.7355120E-01 -1.4709610E-01 4.4071400E-02
|
||||
29.8400000 3.2628780E-01 -1.9357290E-01 6.0740600E-02
|
||||
12.7200000 8.3612900E-02 1.2826600E-02 -5.1710000E-03
|
||||
5.2440000 4.4290000E-04 5.1947490E-01 -2.0668340E-01
|
||||
2.2190000 1.6215000E-03 5.3755120E-01 -3.7965250E-01
|
||||
0.3490000 2.9570000E-04 -8.8273000E-03 7.1393360E-01
|
||||
S S
|
||||
0.7767000 1.0000000E+00
|
||||
0.7767000 1.0000000
|
||||
S S
|
||||
0.1322000 1.0000000E+00
|
||||
0.1322000 1.0000000
|
||||
S P
|
||||
574.4000000 2.6583000E-03 -6.8040000E-04
|
||||
135.8000000 1.9760100E-02 -5.0630000E-03
|
||||
43.1900000 8.9384000E-02 -2.3488900E-02
|
||||
15.8700000 2.5525380E-01 -6.8652600E-02
|
||||
6.2080000 4.3372500E-01 -1.2376980E-01
|
||||
2.4830000 3.5412240E-01 -9.6393200E-02
|
||||
0.3229000 -5.0047000E-03 5.6883320E-01
|
||||
574.4000000 2.6583000E-03 -6.8040000E-04
|
||||
135.8000000 1.9760100E-02 -5.0630000E-03
|
||||
43.1900000 8.9384000E-02 -2.3488900E-02
|
||||
15.8700000 2.5525380E-01 -6.8652600E-02
|
||||
6.2080000 4.3372500E-01 -1.2376980E-01
|
||||
2.4830000 3.5412240E-01 -9.6393200E-02
|
||||
0.3229000 -5.0047000E-03 5.6883320E-01
|
||||
S P
|
||||
0.8688000 1.0000000E+00
|
||||
0.8688000 1.0000000
|
||||
S P
|
||||
0.1098000 1.0000000E+00
|
||||
0.1098000 1.0000000
|
||||
S D
|
||||
3.7560000 1.0000000E+00
|
||||
3.7560000 1.0000000
|
||||
S D
|
||||
0.8120000 1.0000000E+00
|
||||
0.8120000 1.0000000
|
||||
S D
|
||||
0.2730000 1.0000000E+00
|
||||
0.2730000 1.0000000
|
||||
S F
|
||||
0.5570000 1.0000000E+00
|
||||
0.5570000 1.0000000
|
||||
end
|
||||
basis "Cl_cc-pV(T+d)Z-DK" SPHERICAL
|
||||
Cl S
|
||||
456100.0000000 2.6450000E-04 -7.4700000E-05 2.2600000E-05
|
||||
68330.0000000 8.9050000E-04 -2.5150000E-04 7.6100000E-05
|
||||
15550.0000000 2.9934000E-03 -8.4920000E-04 2.5720000E-04
|
||||
4405.0000000 9.8871000E-03 -2.8128000E-03 8.5150000E-04
|
||||
1439.0000000 3.1560600E-02 -9.1519000E-03 2.7786000E-03
|
||||
520.4000000 9.0371100E-02 -2.6990300E-02 8.2052000E-03
|
||||
203.1000000 2.1344060E-01 -6.9933000E-02 2.1493300E-02
|
||||
83.9600000 3.6467720E-01 -1.4269060E-01 4.4527600E-02
|
||||
36.2000000 3.3773870E-01 -1.9788530E-01 6.4668000E-02
|
||||
15.8300000 1.0068100E-01 -1.4328300E-02 4.1911000E-03
|
||||
6.3340000 3.0732000E-03 5.0365070E-01 -2.0927520E-01
|
||||
2.6940000 1.0373000E-03 5.5842340E-01 -4.0332470E-01
|
||||
0.4313000 1.5200000E-04 -8.0500000E-03 7.2560820E-01
|
||||
456100.0000000 2.6450000E-04 -7.4700000E-05 2.2600000E-05
|
||||
68330.0000000 8.9050000E-04 -2.5150000E-04 7.6100000E-05
|
||||
15550.0000000 2.9934000E-03 -8.4920000E-04 2.5720000E-04
|
||||
4405.0000000 9.8871000E-03 -2.8128000E-03 8.5150000E-04
|
||||
1439.0000000 3.1560600E-02 -9.1519000E-03 2.7786000E-03
|
||||
520.4000000 9.0371100E-02 -2.6990300E-02 8.2052000E-03
|
||||
203.1000000 2.1344060E-01 -6.9933000E-02 2.1493300E-02
|
||||
83.9600000 3.6467720E-01 -1.4269060E-01 4.4527600E-02
|
||||
36.2000000 3.3773870E-01 -1.9788530E-01 6.4668000E-02
|
||||
15.8300000 1.0068100E-01 -1.4328300E-02 4.1911000E-03
|
||||
6.3340000 3.0732000E-03 5.0365070E-01 -2.0927520E-01
|
||||
2.6940000 1.0373000E-03 5.5842340E-01 -4.0332470E-01
|
||||
0.4313000 1.5200000E-04 -8.0500000E-03 7.2560820E-01
|
||||
Cl S
|
||||
0.9768000 1.0000000E+00
|
||||
0.9768000 1.0000000
|
||||
Cl S
|
||||
0.1625000 1.0000000E+00
|
||||
0.1625000 1.0000000
|
||||
Cl P
|
||||
663.3000000 2.6741000E-03 -7.2530000E-04
|
||||
156.8000000 1.9771500E-02 -5.3474000E-03
|
||||
49.9800000 8.9499100E-02 -2.4976100E-02
|
||||
18.4200000 2.5675020E-01 -7.3000500E-02
|
||||
7.2400000 4.3663740E-01 -1.3389230E-01
|
||||
2.9220000 3.4932060E-01 -9.4033400E-02
|
||||
0.3818000 -4.5545000E-03 5.6404640E-01
|
||||
663.3000000 2.6741000E-03 -7.2530000E-04
|
||||
156.8000000 1.9771500E-02 -5.3474000E-03
|
||||
49.9800000 8.9499100E-02 -2.4976100E-02
|
||||
18.4200000 2.5675020E-01 -7.3000500E-02
|
||||
7.2400000 4.3663740E-01 -1.3389230E-01
|
||||
2.9220000 3.4932060E-01 -9.4033400E-02
|
||||
0.3818000 -4.5545000E-03 5.6404640E-01
|
||||
Cl P
|
||||
1.0220000 1.0000000E+00
|
||||
1.0220000 1.0000000
|
||||
Cl P
|
||||
0.1301000 1.0000000E+00
|
||||
0.1301000 1.0000000
|
||||
Cl D
|
||||
4.6100000 1.0000000E+00
|
||||
4.6100000 1.0000000
|
||||
Cl D
|
||||
1.0110000 1.0000000E+00
|
||||
1.0110000 1.0000000
|
||||
Cl D
|
||||
0.3390000 1.0000000E+00
|
||||
0.3390000 1.0000000
|
||||
Cl F
|
||||
0.7060000 1.0000000E+00
|
||||
0.7060000 1.0000000
|
||||
end
|
||||
basis "Ar_cc-pV(T+d)Z-DK" SPHERICAL
|
||||
Ar S
|
||||
545000.0000000 2.6760000E-04 -7.6600000E-05 2.3900000E-05
|
||||
81640.0000000 8.8510000E-04 -2.5340000E-04 7.9200000E-05
|
||||
18580.0000000 2.9115000E-03 -8.3750000E-04 2.6200000E-04
|
||||
5261.0000000 9.4107000E-03 -2.7127000E-03 8.4830000E-04
|
||||
1717.0000000 2.9725200E-02 -8.7370000E-03 2.7402000E-03
|
||||
619.9000000 8.5218900E-02 -2.5721500E-02 8.0774000E-03
|
||||
241.6000000 2.0354650E-01 -6.7261300E-02 2.1351400E-02
|
||||
99.7900000 3.5626370E-01 -1.3893100E-01 4.4765300E-02
|
||||
43.1500000 3.4610000E-01 -2.0033270E-01 6.7561300E-02
|
||||
19.1400000 1.1641620E-01 -3.5387600E-02 1.1987600E-02
|
||||
7.4880000 5.5038000E-03 4.8964280E-01 -2.1091740E-01
|
||||
3.2050000 4.7260000E-04 5.7320400E-01 -4.2215210E-01
|
||||
0.5204000 2.7000000E-05 -7.0177000E-03 7.3373620E-01
|
||||
545000.0000000 2.6760000E-04 -7.6600000E-05 2.3900000E-05
|
||||
81640.0000000 8.8510000E-04 -2.5340000E-04 7.9200000E-05
|
||||
18580.0000000 2.9115000E-03 -8.3750000E-04 2.6200000E-04
|
||||
5261.0000000 9.4107000E-03 -2.7127000E-03 8.4830000E-04
|
||||
1717.0000000 2.9725200E-02 -8.7370000E-03 2.7402000E-03
|
||||
619.9000000 8.5218900E-02 -2.5721500E-02 8.0774000E-03
|
||||
241.6000000 2.0354650E-01 -6.7261300E-02 2.1351400E-02
|
||||
99.7900000 3.5626370E-01 -1.3893100E-01 4.4765300E-02
|
||||
43.1500000 3.4610000E-01 -2.0033270E-01 6.7561300E-02
|
||||
19.1400000 1.1641620E-01 -3.5387600E-02 1.1987600E-02
|
||||
7.4880000 5.5038000E-03 4.8964280E-01 -2.1091740E-01
|
||||
3.2050000 4.7260000E-04 5.7320400E-01 -4.2215210E-01
|
||||
0.5204000 2.7000000E-05 -7.0177000E-03 7.3373620E-01
|
||||
Ar S
|
||||
1.1960000 1.0000000E+00
|
||||
1.1960000 1.0000000
|
||||
Ar S
|
||||
0.1954000 1.0000000E+00
|
||||
0.1954000 1.0000000
|
||||
Ar P
|
||||
761.8000000 2.6746000E-03 -7.5300000E-04
|
||||
180.2000000 1.9656300E-02 -5.5091000E-03
|
||||
57.5000000 8.9226800E-02 -2.5891900E-02
|
||||
21.2400000 2.5725320E-01 -7.5958700E-02
|
||||
8.3880000 4.3839400E-01 -1.4098260E-01
|
||||
3.4160000 3.4635530E-01 -9.2333800E-02
|
||||
0.4523000 -5.2053000E-03 5.6175010E-01
|
||||
761.8000000 2.6746000E-03 -7.5300000E-04
|
||||
180.2000000 1.9656300E-02 -5.5091000E-03
|
||||
57.5000000 8.9226800E-02 -2.5891900E-02
|
||||
21.2400000 2.5725320E-01 -7.5958700E-02
|
||||
8.3880000 4.3839400E-01 -1.4098260E-01
|
||||
3.4160000 3.4635530E-01 -9.2333800E-02
|
||||
0.4523000 -5.2053000E-03 5.6175010E-01
|
||||
Ar P
|
||||
1.2060000 1.0000000E+00
|
||||
1.2060000 1.0000000
|
||||
Ar P
|
||||
0.1545000 1.0000000E+00
|
||||
0.1545000 1.0000000
|
||||
Ar D
|
||||
5.5510000 1.0000000E+00
|
||||
5.5510000 1.0000000
|
||||
Ar D
|
||||
1.2350000 1.0000000E+00
|
||||
1.2350000 1.0000000
|
||||
Ar D
|
||||
0.4120000 1.0000000E+00
|
||||
0.4120000 1.0000000
|
||||
Ar F
|
||||
0.8900000 1.0000000E+00
|
||||
0.8900000 1.0000000
|
||||
end
|
||||
|
|
|
|||
1000
src/basis/libraries/pcsseg-0
Normal file
1000
src/basis/libraries/pcsseg-0
Normal file
File diff suppressed because it is too large
Load diff
1334
src/basis/libraries/pcsseg-1
Normal file
1334
src/basis/libraries/pcsseg-1
Normal file
File diff suppressed because it is too large
Load diff
1824
src/basis/libraries/pcsseg-2
Normal file
1824
src/basis/libraries/pcsseg-2
Normal file
File diff suppressed because it is too large
Load diff
2560
src/basis/libraries/pcsseg-3
Normal file
2560
src/basis/libraries/pcsseg-3
Normal file
File diff suppressed because it is too large
Load diff
3282
src/basis/libraries/pcsseg-4
Normal file
3282
src/basis/libraries/pcsseg-4
Normal file
File diff suppressed because it is too large
Load diff
Loading…
Add table
Add a link
Reference in a new issue