/usr/share/psi/basis/mar-cc-pv5z.gbs is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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!
! cc-pV5Z EMSL Basis Set Exchange Library 8/12/10 2:34 AM
! Elements References
! -------- ----------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
! Li : Unofficial set from D. Feller.
! B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Na - Mg: Unofficial set from D. Feller.
! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., 123, 064107 (2005)
! Ga - Kr: A.K. Wilson, D.E. Woon,K.A. Peterson, T.H.Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
!
!
! aug-cc-pV5Z Diffuse EMSL Basis Set Exchange Library 8/19/10 11:58 AM
! Elements References
! -------- ---------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Diffuse s exponent - S. Mielke
! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
! 6796 (1992).
! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
!
!
! merged from cc-pv5z.gbs and hold-diffuse-mar-cc-pv5z.gbs at Sun, 02:40 Aug 14, 2011
!
****
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****
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****
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****
Si 0
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134500.0000000 0.568628D-05
38120.0000000 0.239537D-04
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****
P 0
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****
S 0
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****
Cl 0
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****
Ar 0
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****
Ga 0
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****
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165735150.0000000 0.00000002
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518263.8000000 0.00001526
186490.9200000 0.00005031
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3028.9943000 0.0001684
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492.6813100 0.0027801
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****
Kr 0
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182822090.0000000 0.00000002
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42993.0560000 -0.0000121
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P 13 1.00
42993.0560000 0.0000033
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536.3654600 0.0028514
244.8761700 0.0087204
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****
|