# BSE Version 0.11.dev17+g4fabcd53
# Data downloaded on 2024-11-21T16:45
# 6-31G(3df,3pd) version number 0
# Description: 6-31G(3df,3pd)
# Role: orbital
# 
#  If you downloaded data from the basis set
#  exchange or used the basis set exchange python library, please cite:
# 
# pritchard2019a
#     Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara
#             D., Windus, Theresa L.
#     A New Basis Set Exchange: An Open, Up-to-date Resource for the
#             Molecular Sciences Community
#     J. Chem. Inf. Model. 59, 4814-4820 (2019)
#     10.1021/acs.jcim.9b00725
# 
# feller1996a
#     Feller, David
#     The role of databases in support of computational chemistry
#             calculations
#     J. Comput. Chem. 17, 1571-1586 (1996)
#     10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
# 
# schuchardt2007a
#     Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong,
#             Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L.
#     Basis Set Exchange: A Community Database for Computational Sciences
#     J. Chem. Inf. Model. 47, 1045-1052 (2007)
#     10.1021/ci600510j
# 
# 
#  References for the basis set
# 
#  H
#      6-31G for H taken from old BSE 6-31G 
#          ditchfield1971a
# 
#      3PD      Polarization functions associated with 6-31G and 6-311G
#          krishnan1980a
# 
#      3PD      Polarization functions associated with 6-31G and 6-311G
#          frisch1984a
# 
#  He
#      31G valence double-zeta
#          (...no reference...)
# 
#      3PD      Polarization functions associated with 6-31G and 6-311G
#          krishnan1980a
# 
#      3PD      Polarization functions associated with 6-31G and 6-311G
#          frisch1984a
# 
#  Li,B
#      6-31G valence double-zeta
#          dill1975a
# 
#      3P      Polarization functions associated with 6-31G and 6-311G
#          curtiss1998a
# 
#  Be
#      6-31G valence double-zeta
#          binkley1977a
# 
#      3P      Polarization functions associated with 6-31G and 6-311G
#          curtiss1998a
# 
#  C-F
#      6-31G valence double-zeta
#          hehre1972a
# 
#      3P      Polarization functions associated with 6-31G and 6-311G
#          curtiss1998a
# 
#  Ne
#      6-31G valence double-zeta
#          (...no reference...)
# 
#      3P      Polarization functions associated with 6-31G and 6-311G
#          curtiss1998a
# 
#  Na-Ar
#      Core functions for 6-LMG basis sets for Na-Ar (common to 6-31G and 6-21G)
#          gordon1982a
# 
#      6-31G valence double-zeta
#          francl1982a
# 
#      3P      Polarization functions associated with 6-31G and 6-311G
#          curtiss1998a
# 
# 
# 
# binkley1977a
#     Binkley, J. Stephen, Pople, John A.
#     Self-consistent molecular orbital methods. XIX. Split-valence
#             Gaussian-type basis sets for beryllium
#     J. Chem. Phys. 66, 879-880 (1977)
#     10.1063/1.433929
# 
# curtiss1998a
#     Curtiss, Larry A., Raghavachari, Krishnan, Redfern, Paul C., Rassolov,
#             Vitaly, Pople, John A.
#     Gaussian-3 (G3) theory for molecules containing first and second-row
#             atoms
#     J. Chem. Phys. 109, 7764-7776 (1998)
#     10.1063/1.477422
# 
# dill1975a
#     Dill, James D., Pople, John A.
#     Self-consistent molecular orbital methods. XV. Extended Gaussian-type
#             basis sets for lithium, beryllium, and boron
#     J. Chem. Phys. 62, 2921-2923 (1975)
#     10.1063/1.430801
# 
# ditchfield1971a
#     Ditchfield, R., Hehre, W. J., Pople, J. A.
#     Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-
#             Type Basis for Molecular-Orbital Studies of Organic Molecules
#     J. Chem. Phys. 54, 724-728 (1971)
#     10.1063/1.1674902
# 
# francl1982a
#     Francl, Michelle M., Pietro, William J., Hehre, Warren J., Binkley, J.
#             Stephen, Gordon, Mark S., DeFrees, Douglas J., Pople, John A.
#     Self-consistent molecular orbital methods. XXIII. A polarization-type
#             basis set for second-row elements
#     J. Chem. Phys. 77, 3654-3665 (1982)
#     10.1063/1.444267
# 
# frisch1984a
#     Frisch, Michael J., Pople, John A., Binkley, J. Stephen
#     Self-consistent molecular orbital methods 25. Supplementary functions
#             for Gaussian basis sets
#     J. Chem. Phys. 80, 3265-3269 (1984)
#     10.1063/1.447079
# 
# gordon1982a
#     Gordon, Mark S., Binkley, J. Stephen, Pople, John A., Pietro, William
#             J., Hehre, Warren J.
#     Self-consistent molecular-orbital methods. 22. Small split-valence
#             basis sets for second-row elements
#     J. Am. Chem. Soc. 104, 2797-2803 (1982)
#     10.1021/ja00374a017
# 
# hehre1972a
#     Hehre, W. J., Ditchfield, R., Pople, J. A.
#     Self-Consistent Molecular Orbital Methods. XII. Further Extensions of
#             Gaussian-Type Basis Sets for Use in Molecular Orbital Studies
#             of Organic Molecules
#     J. Chem. Phys. 56, 2257-2261 (1972)
#     10.1063/1.1677527
# 
# krishnan1980a
#     Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A.
#     Self-consistent molecular orbital methods. XX. A basis set for
#             correlated wave functions
#     J. Chem. Phys. 72, 650-654 (1980)
#     10.1063/1.438955
# 
# # 
basis "H_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (4s,3p,1d) -> [2s,3p,1d]
H    S
     18.7311370              0.03349460
      2.8253937              0.23472695
      0.6401217              0.81375733
H    S
      0.1612778              1.00000000
H    P
      3.0000                 1.000000
H    P
      0.7500                 1.000000
H    P
      0.1875                 1.000000
H    D
      1.0000                 1.000000
end
basis "He_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (4s,3p,1d) -> [2s,3p,1d]
He    S
     38.4216340              0.0237660
      5.7780300              0.1546790
      1.2417740              0.4696300
He    S
      0.2979640              1.0000000
He    P
      3.0000                 1.000000
He    P
      0.7500                 1.000000
He    P
      0.1875                 1.000000
He    D
      2.0000                 1.000000
end
basis "Li_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
Li    S
    642.4189200              0.0021426
     96.7985150              0.0162089
     22.0911210              0.0773156
      6.2010703              0.2457860
      1.9351177              0.4701890
      0.6367358              0.3454708
Li    SP
      2.3249184             -0.0350917              0.0089415
      0.6324306             -0.1912328              0.1410095
      0.0790534              1.0839878              0.9453637
Li    SP
      0.0359620              1.0000000              1.0000000
Li    D
      0.800                  1.000000
Li    D
      0.200                  1.000000
Li    D
      0.050                  1.000000
Li    F
      0.150                  1.000000
end
basis "Be_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
Be    S
   1264.5857000              0.0019448
    189.9368100              0.0148351
     43.1590890              0.0720906
     12.0986630              0.2371542
      3.8063232              0.4691987
      1.2728903              0.3565202
Be    SP
      3.1964631             -0.1126487              0.0559802
      0.7478133             -0.2295064              0.2615506
      0.2199663              1.1869167              0.7939723
Be    SP
      0.0823099              1.0000000              1.0000000
Be    D
      1.02000                1.000000
Be    D
      0.25500                1.000000
Be    D
      0.06375                1.000000
Be    F
      0.260                  1.000000
end
basis "B_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
B    S
   2068.8823000              0.0018663
    310.6495700              0.0142515
     70.6830330              0.0695516
     19.8610800              0.2325729
      6.2993048              0.4670787
      2.1270270              0.3634314
B    SP
      4.7279710             -0.1303938              0.0745976
      1.1903377             -0.1307889              0.3078467
      0.3594117              1.1309444              0.7434568
B    SP
      0.1267512              1.0000000              1.0000000
B    D
      1.60400                1.000000
B    D
      0.40100                1.000000
B    D
      0.10025                1.000000
B    F
      0.50000                1.000000
end
basis "C_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
C    S
   3047.5249000              0.0018347
    457.3695100              0.0140373
    103.9486900              0.0688426
     29.2101550              0.2321844
      9.2866630              0.4679413
      3.1639270              0.3623120
C    SP
      7.8682724             -0.1193324              0.0689991
      1.8812885             -0.1608542              0.3164240
      0.5442493              1.1434564              0.7443083
C    SP
      0.1687144              1.0000000              1.0000000
C    D
      2.50400                1.000000
C    D
      0.62600                1.000000
C    D
      0.15650                1.000000
C    F
      0.80000                1.000000
end
basis "N_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
N    S
   4173.5110000              0.0018348
    627.4579000              0.0139950
    142.9021000              0.0685870
     40.2343300              0.2322410
     12.8202100              0.4690700
      4.3904370              0.3604550
N    SP
     11.6263580             -0.1149610              0.0675800
      2.7162800             -0.1691180              0.3239070
      0.7722180              1.1458520              0.7408950
N    SP
      0.2120313              1.0000000              1.0000000
N    D
      3.65200                1.000000
N    D
      0.91300                1.000000
N    D
      0.22825                1.000000
N    F
      1.00000                1.000000
end
basis "O_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
O    S
   5484.6717000              0.0018311
    825.2349500              0.0139501
    188.0469600              0.0684451
     52.9645000              0.2327143
     16.8975700              0.4701930
      5.7996353              0.3585209
O    SP
     15.5396160             -0.1107775              0.0708743
      3.5999336             -0.1480263              0.3397528
      1.0137618              1.1307670              0.7271586
O    SP
      0.2700058              1.0000000              1.0000000
O    D
      5.16000                1.000000
O    D
      1.29200                1.000000
O    D
      0.32250                1.000000
O    F
      1.40000                1.000000
end
basis "F_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
F    S
   7001.7130900              0.0018196169
   1051.3660900              0.0139160796
    239.2856900              0.0684053245
     67.3974453              0.233185760
     21.5199573              0.471267439
      7.40310130             0.356618546
F    SP
     20.8479528             -0.108506975            0.0716287243
      4.80830834            -0.146451658            0.3459121030
      1.34406986             1.128688580            0.7224699570
F    SP
      0.358151393            1.0000000              1.0000000
F    D
      7.0000                 1.000000
F    D
      1.7500                 1.000000
F    D
      0.43750                1.000000
F    F
      1.85000                1.000000
end
basis "Ne_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (10s,4p,3d,1f) -> [3s,2p,3d,1f]
Ne    S
   8425.8515300              0.0018843481
   1268.5194000              0.0143368994
    289.6214140              0.0701096233
     81.8590040              0.2373732660
     26.2515079              0.4730071260
      9.09472051             0.3484012410
Ne    SP
     26.5321310             -0.107118287            0.0719095885
      6.10175501            -0.146163821            0.3495133720
      1.69627153             1.127773500            0.7199405120
Ne    SP
      0.44581870             1.0000000              1.0000000
Ne    D
      9.2160                 1.000000
Ne    D
      2.3040                 1.000000
Ne    D
      0.5760                 1.000000
Ne    F
      2.50000                1.000000
end
basis "Na_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
Na    S
   9993.2000000              0.0019377
   1499.8900000              0.0148070
    341.9510000              0.0727060
     94.6797000              0.2526290
     29.7345000              0.4932420
     10.0063000              0.3131690
Na    SP
    150.9630000             -0.0035421              0.0050017
     35.5878000             -0.0439590              0.0355110
     11.1683000             -0.1097521              0.1428250
      3.9020100              0.1873980              0.3386200
      1.3817700              0.6466990              0.4515790
      0.4663820              0.3060580              0.2732710
Na    SP
      0.4979660             -0.2485030             -0.0230230
      0.0843530             -0.1317040              0.9503590
      0.0666350              1.2335200              0.0598580
Na    SP
      0.0259544              1.0000000              1.0000000
Na    D
      0.7000                 1.000000
Na    D
      0.1750                 1.000000
Na    D
      0.04375                1.000000
Na    F
      0.15000                1.000000
end
basis "Mg_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
Mg    S
  11722.8000000              0.0019778
   1759.9300000              0.0151140
    400.8460000              0.0739110
    112.8070000              0.2491910
     35.9997000              0.4879280
     12.1828000              0.3196620
Mg    SP
    189.1800000             -0.0032372              0.0049281
     45.2119000             -0.0410080              0.0349890
     14.3563000             -0.1126000              0.1407250
      5.1388600              0.1486330              0.3336420
      1.9065200              0.6164970              0.4449400
      0.7058870              0.3648290              0.2692540
Mg    SP
      0.9293400             -0.2122900             -0.0224190
      0.2690350             -0.1079850              0.1922700
      0.1173790              1.1758400              0.8461810
Mg    SP
      0.0421061              1.0000000              1.0000000
Mg    D
      0.7000                 1.000000
Mg    D
      0.1750                 1.000000
Mg    D
      0.04375                1.000000
Mg    F
      0.20000                1.000000
end
basis "Al_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
Al    S
  13983.1000000              0.00194267
   2098.7500000              0.0148599
    477.7050000              0.0728494
    134.3600000              0.2468300
     42.8709000              0.4872580
     14.5189000              0.3234960
Al    SP
    239.6680000             -0.00292619             0.00460285
     57.4419000             -0.0374080              0.0331990
     18.2859000             -0.1144870              0.1362820
      6.5991400              0.1156350              0.3304760
      2.4904900              0.6125950              0.4491460
      0.9445400              0.3937990              0.2657040
Al    SP
      1.2779000             -0.2276060             -0.0175130
      0.3975900              0.00144583             0.2445330
      0.1600950              1.0927900              0.8049340
Al    SP
      0.0556577              1.0000000              1.0000000
Al    D
      1.3000                 1.000000
Al    D
      0.3250                 1.000000
Al    D
      0.08125                1.000000
Al    F
      0.25000                1.000000
end
basis "Si_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
Si    S
  16115.9000000              0.00195948
   2425.5800000              0.01492880
    553.8670000              0.07284780
    156.3400000              0.24613000
     50.0683000              0.48591400
     17.0178000              0.32500200
Si    SP
    292.7180000             -0.00278094             0.00443826
     69.8731000             -0.03571460             0.03266790
     22.3363000             -0.11498500             0.13472100
      8.1503900              0.09356340             0.32867800
      3.1345800              0.60301700             0.44964000
      1.2254300              0.41895900             0.26137200
Si    SP
      1.7273800             -0.24463000            -0.01779510
      0.5729220              0.00431572             0.25353900
      0.2221920              1.09818000             0.80066900
Si    SP
      0.0778369              1.00000000             1.00000000
Si    D
      1.8000                 1.000000
Si    D
      0.4500                 1.000000
Si    D
      0.1125                 1.000000
Si    F
      0.32000                1.000000
end
basis "P_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
P    S
  19413.3000000              0.0018516
   2909.4200000              0.0142062
    661.3640000              0.0699995
    185.7590000              0.2400790
     59.1943000              0.4847620
     20.0310000              0.3352000
P    SP
    339.4780000             -0.00278217             0.00456462
     81.0101000             -0.0360499              0.03369360
     25.8780000             -0.1166310              0.13975500
      9.4522100              0.0968328              0.33936200
      3.6656600              0.6144180              0.45092100
      1.4674600              0.4037980              0.23858600
P    SP
      2.1562300             -0.2529230             -0.01776530
      0.7489970              0.0328517              0.27405800
      0.2831450              1.0812500              0.78542100
P    SP
      0.0998317              1.0000000              1.00000000
P    D
      2.2000                 1.000000
P    D
      0.5500                 1.000000
P    D
      0.1375                 1.000000
P    F
      0.45000                1.000000
end
basis "S_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
S    S
  21917.1000000              0.0018690
   3301.4900000              0.0142300
    754.1460000              0.0696960
    212.7110000              0.2384870
     67.9896000              0.4833070
     23.0515000              0.3380740
S    SP
    423.7350000             -0.0023767              0.0040610
    100.7100000             -0.0316930              0.0306810
     32.1599000             -0.1133170              0.1304520
     11.8079000              0.0560900              0.3272050
      4.6311000              0.5922550              0.4528510
      1.8702500              0.4550060              0.2560420
S    SP
      2.6158400             -0.2503740             -0.0145110
      0.9221670              0.0669570              0.3102630
      0.3412870              1.0545100              0.7544830
S    SP
      0.1171670              1.0000000              1.0000000
S    D
      2.6000                 1.000000
S    D
      0.6500                 1.000000
S    D
      0.1625                 1.000000
S    F
      0.55000                1.000000
end
basis "Cl_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
Cl    S
  25180.1000000              0.0018330
   3780.3500000              0.0140340
    860.4740000              0.0690970
    242.1450000              0.2374520
     77.3349000              0.4830340
     26.2470000              0.3398560
Cl    SP
    491.7650000             -0.0022974              0.0039894
    116.9840000             -0.0307140              0.0303180
     37.4153000             -0.1125280              0.1298800
     13.7834000              0.0450160              0.3279510
      5.4521500              0.5893530              0.4535270
      2.2258800              0.4652060              0.2521540
Cl    SP
      3.1864900             -0.2518300             -0.0142990
      1.1442700              0.0615890              0.3235720
      0.4203770              1.0601800              0.7435070
Cl    SP
      0.1426570              1.0000000              1.0000000
Cl    D
      3.0000                 1.000000
Cl    D
      0.7500                 1.000000
Cl    D
      0.1875                 1.000000
Cl    F
      0.70000                1.000000
end
basis "Ar_6-31G(3df,3pd)" SPHERICAL 
#basis SET: (16s,10p,3d,1f) -> [4s,3p,3d,1f]
Ar    S
  28348.3000000              0.00182526
   4257.6200000              0.01396860
    969.8570000              0.06870730
    273.2630000              0.23620400
     87.3695000              0.48221400
     29.6867000              0.34204300
Ar    SP
    575.8910000             -0.00215972             0.00380665
    136.8160000             -0.02907750             0.02923050
     43.8098000             -0.11082700             0.12646700
     16.2094000              0.02769990             0.32351000
      6.4608400              0.57761300             0.45489600
      2.6511400              0.48868800             0.25663000
Ar    SP
      3.8602800             -0.2555920             -0.01591970
      1.4137300              0.0378066              0.32464600
      0.5166460              1.0805600              0.74399000
Ar    SP
      0.1738880              1.0000000              1.0000000
Ar    D
      3.4000                 1.000000
Ar    D
      0.8500                 1.000000
Ar    D
      0.2125                 1.000000
Ar    F
      0.85000                1.000000
end
