# BSE Version 0.11.dev17+g4fabcd53
# Data downloaded on 2024-11-21T16:45
# aug-cc-pVQZ-PP version number 0
# Description: aug-cc-pVQZ-PP
# 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
# 
#  Cu,Zn,Ag,Cd,Au,Hg
#      cc-pVQZ-PP
#          peterson2005a
# 
#      cc-pVQZ-PP
#          peterson2005a
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2005a
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          figgen2005a
# 
#  Ga-As,In-Sb,Pb
#      cc-pVQZ-PP
#          peterson2003a
# 
#      cc-pVQZ-PP
#          peterson2003a
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2003a
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          metz2000a
# 
#  Se-Kr,Te,Xe
#      cc-pVQZ-PP
#          peterson2003b
# 
#      cc-pVQZ-PP
#          peterson2003b
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2003b
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          peterson2003b
# 
#  Y-Pd
#      cc-pVQZ-PP
#          peterson2007a
# 
#      cc-pVQZ-PP
#          peterson2007a
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2007a
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          peterson2007a
# 
#  I
#      cc-pVQZ-PP
#          peterson2003b peterson2006a
# 
#      cc-pVQZ-PP
#          peterson2003b peterson2006a
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2003b peterson2006a
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          peterson2003b peterson2006a
# 
#  Hf-Pt
#      cc-pVQZ-PP
#          figgen2009a
# 
#      cc-pVQZ-PP
#          figgen2009a
# 
#      aug-cc-pVQZ-PP Diffuse
#          figgen2009a
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          figgen2009a
# 
#  Tl
#      cc-pVQZ-PP
#          peterson2003a
# 
#      cc-pVQZ-PP
#          peterson2003a
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2003a
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          metz2000b
# 
#  Bi
#      cc-pVQZ-PP
#          peterson2003a
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2003a
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          metz2000a
# 
#  Po-Rn
#      cc-pVQZ-PP
#          peterson2003b
# 
#      aug-cc-pVQZ-PP Diffuse
#          peterson2003b
# 
#      Stuttgart-Koeln MCDHF RSC ECP
#          peterson2003b
# 
# 
# 
# figgen2005a
#     Figgen, Detlev, Rauhut, Guntram, Dolg, Michael, Stoll, Hermann
#     Energy-consistent pseudopotentials for group 11 and 12 atoms:
#             adjustment to multi-configuration Dirac-Hartree-Fock data
#     J. Chem. Phys. 311, 227-244 (2005)
#     10.1016/j.chemphys.2004.10.005
# 
# figgen2009a
#     Figgen, Detlev, Peterson, Kirk A., Dolg, Michael, Stoll, Hermann
#     Energy-consistent pseudopotentials and correlation consistent basis
#             sets for the 5d elements Hf-Pt
#     J. Chem. Phys. 130, 164108 (2009)
#     10.1063/1.3119665
# 
# metz2000a
#     Metz, Bernhard, Stoll, Hermann, Dolg, Michael
#     Small-core multiconfiguration-Dirac-Hartree-Fock-adjusted
#             pseudopotentials for post-d main group elements: Application
#             to PbH and PbO
#     J. Chem. Phys. 113, 2563-2569 (2000)
#     10.1063/1.1305880
# 
# metz2000b
#     Metz, Bernhard, Schweizer, Marcus, Stoll, Hermann, Dolg, Michael, Liu,
#             Wenjian
#     A small-core multiconfiguration Dirac-Hartree-Fock-adjusted
#             pseudopotential for Tl - application to Tl X ( X = F, Cl, Br,
#             I)
#     Theor. Chim. Acta 104, 22-28 (2000)
#     10.1007/s002149900101
# 
# peterson2003a
#     Peterson, Kirk A.
#     Systematically convergent basis sets with relativistic
#             pseudopotentials. I. Correlation consistent basis sets for the
#             post-d group 13-15 elements
#     J. Chem. Phys. 119, 11099-11112 (2003)
#     10.1063/1.1622923
# 
# peterson2003b
#     Peterson, Kirk A., Figgen, Detlev, Goll, Erich, Stoll, Hermann, Dolg,
#             Michael
#     Systematically convergent basis sets with relativistic
#             pseudopotentials. II. Small-core pseudopotentials and
#             correlation consistent basis sets for the post-d group 16-18
#             elements
#     J. Chem. Phys. 119, 11113-11123 (2003)
#     10.1063/1.1622924
# 
# peterson2005a
#     Peterson, Kirk A, Puzzarini, Cristina
#     Systematically convergent basis sets for transition metals. II.
#             Pseudopotential-based correlation consistent basis sets for
#             the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
#     Theor. Chem. Acc. 114, 283-296 (2005)
#     10.1007/s00214-005-0681-9
# 
# peterson2006a
#     Peterson, Kirk A., Shepler, Benjamin C., Figgen, Detlev, Stoll,
#             Hermann
#     On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO,
#             and Their Anions
#     J. Phys. Chem. A 110, 13877-13883 (2006)
#     10.1021/jp065887l
# 
# peterson2007a
#     Peterson, Kirk A., Figgen, Detlev, Dolg, Michael, Stoll, Hermann
#     Energy-consistent relativistic pseudopotentials and correlation
#             consistent basis sets for the 4d elements Y-Pd
#     J. Chem. Phys. 126, 124101 (2007)
#     10.1063/1.2647019
# 
# # 
basis "Cu_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,42d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Cu    S
  15508.7000000              0.0000140
   2328.9200000              0.0001050
    523.7770000              0.0004380
    100.3680000              0.0046370
     61.7406000             -0.0254660
     38.4248000              0.0774730
     12.0349000             -0.3020460
      7.5188400             -0.1685450
      3.0273500              0.4480250
      1.5382000              0.5945980
      0.7436790              0.2251610
      0.1966230              0.0093160
      0.0848270             -0.0010320
Cu    S
  15508.7000000             -0.0000060
   2328.9200000             -0.0000600
    523.7770000             -0.0001490
    100.3680000             -0.0039860
     61.7406000              0.0178140
     38.4248000             -0.0440620
     12.0349000              0.1967660
      7.5188400              0.0029010
      3.0273500             -0.2193950
      1.5382000             -0.7208070
      0.7436790              0.3835870
      0.1966230              1.3093360
      0.0848270             -0.2385300
Cu    S
  15508.7000000             -0.0000030
   2328.9200000             -0.0000240
    523.7770000             -0.0001040
    100.3680000             -0.0009690
     61.7406000              0.0053730
     38.4248000             -0.0170510
     12.0349000              0.0735620
      7.5188400              0.0348590
      3.0273500             -0.1174500
      1.5382000             -0.1997820
      0.7436790             -0.1628140
      0.1966230              0.2648850
      0.0848270              0.5869380
Cu    S
  15508.7000000             -0.0000140
   2328.9200000             -0.0001300
    523.7770000             -0.0003770
    100.3680000             -0.0075170
     61.7406000              0.0341870
     38.4248000             -0.0923840
     12.0349000              0.4943910
      7.5188400             -0.0362500
      3.0273500             -1.1478060
      1.5382000             -0.9084610
      0.7436790              2.4228960
      0.1966230             -0.6174020
      0.0848270             -1.3148600
Cu    S
  15508.7000000             -0.0000240
   2328.9200000             -0.0000950
    523.7770000             -0.0009700
    100.3680000              0.0053420
     61.7406000             -0.0093410
     38.4248000             -0.0536190
     12.0349000              0.6275860
      7.5188400              0.0008670
      3.0273500             -3.4505650
      1.5382000              3.9899740
      0.7436790             -0.6545310
      0.1966230             -2.8582570
      0.0848270              4.0794890
Cu    S
      0.0361620              1.0000000
Cu    S
      0.0154000              1.0000000
Cu    P
    345.4490000              0.0002510
     56.9930000              0.0052130
     20.3995000             -0.0530160
     12.7510000             -0.0447570
      5.0347400              0.2464200
      2.5662000              0.4318110
      1.2775200              0.3443720
      0.6143370              0.1187810
      0.2311970              0.0092340
      0.0911140             -0.0002880
Cu    P
    345.4490000             -0.0001200
     56.9930000             -0.0022140
     20.3995000              0.0253640
     12.7510000              0.0174120
      5.0347400             -0.1413040
      2.5662000             -0.2114720
      1.2775200             -0.1640210
      0.6143370              0.2460890
      0.2311970              0.6390340
      0.0911140              0.2883200
Cu    P
    345.4490000             -0.0002850
     56.9930000             -0.0048990
     20.3995000              0.0672310
     12.7510000              0.0257120
      5.0347400             -0.4458290
      2.5662000             -0.4587550
      1.2775200              0.2173590
      0.6143370              1.0616080
      0.2311970             -0.2860870
      0.0911140             -0.6112140
Cu    P
    345.4490000             -0.0003700
     56.9930000             -0.0089010
     20.3995000              0.1565960
     12.7510000             -0.0539670
      5.0347400             -1.0899790
      2.5662000              0.0518200
      1.2775200              1.7570770
      0.6143370             -0.9875940
      0.2311970             -0.7893940
      0.0911140              0.9725210
Cu    P
    345.4490000             -0.0000540
     56.9930000             -0.0010760
     20.3995000              0.0115530
     12.7510000              0.0086110
      5.0347400             -0.0585540
      2.5662000             -0.0986280
      1.2775200             -0.1000970
      0.6143370              0.0295210
      0.2311970              0.3346900
      0.0911140              0.5307450
Cu    P
      0.0356900              1.0000000
Cu    P
      0.0140000              1.0000000
Cu    D
    405.8810000              0.0002490
    123.0710000              0.0026180
     49.2179000              0.0170010
     22.6142000              0.0554800
     10.8078000              0.1345330
      5.3256000              0.2313120
      2.6210100              0.2915400
      1.2629000              0.2863330
      0.5881370              0.2204760
      0.2602140              0.1185730
Cu    D
    405.8810000             -0.0005760
    123.0710000             -0.0056110
     49.2179000             -0.0398950
     22.6142000             -0.1306290
     10.8078000             -0.4204660
      5.3256000             -0.2755370
      2.6210100              0.8754220
      1.2629000              0.3094680
      0.5881370             -0.9987810
      0.2602140              0.0721810
Cu    D
    405.8810000              0.0003630
    123.0710000              0.0039380
     49.2179000              0.0255270
     22.6142000              0.0868280
     10.8078000              0.2313590
      5.3256000              0.3382510
      2.6210100             -0.0486580
      1.2629000             -0.5918370
      0.5881370             -0.2888500
      0.2602140              0.4871680
Cu    D
    405.8810000             -0.0003040
    123.0710000             -0.0032540
     49.2179000             -0.0210730
     22.6142000             -0.0701670
     10.8078000             -0.1757260
      5.3256000             -0.2895470
      2.6210100             -0.2357140
      1.2629000              0.0741710
      0.5881370              0.3732830
      0.2602140              0.3984690
Cu    D
      0.1053380              1.0000000
Cu    D
      0.0426000              1.0000000
Cu    F
      7.8928000              1.0000000
Cu    F
      2.4235000              1.0000000
Cu    F
      0.7442000              1.0000000
Cu    F
      0.2615000              1.0000000
Cu    G
      6.0888000              1.0000000
Cu    G
      1.7871000              1.0000000
Cu    G
      0.7151000              1.0000000
Cu    H
      3.7676000              1.0000000
Cu    H
      1.5889000              1.0000000
end


ecp "Cu_aug-cc-pVQZ-PP"
Cu nelec 10
Cu ul
2       1.0000000              0.0000000
Cu S
2      30.1105430            355.7505120
2      13.0763100             70.9309060
Cu P
2      32.6926140             77.9699310
2      32.7703390            155.9274480
2      13.7510670             18.0211320
2      13.3221660             36.0943720
Cu D
2      38.9965110            -12.3434100
2      39.5397880            -18.2733620
2      12.2875110             -0.9847050
2      11.4593000             -1.3187470
Cu F
2       6.1901020             -0.2272640
2       8.1187800             -0.4687730
end
basis "Zn_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,42d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Zn    S
  17464.2000000              0.0000130
   2622.6800000              0.0000920
    589.6620000              0.0003820
    113.7680000              0.0038900
     68.8689000             -0.0229110
     42.8903000              0.0713640
     12.7798000             -0.3143430
      7.9929100             -0.1552930
      3.2917900              0.4513350
      1.6680800              0.6018560
      0.8030500              0.2188520
      0.2094640              0.0066730
      0.0897890             -0.0021100
Zn    S
  17464.2000000              0.0000160
   2622.6800000              0.0001060
    589.6620000              0.0005050
    113.7680000              0.0029170
     68.8689000             -0.0187760
     42.8903000              0.0750030
     12.7798000             -0.5583330
      7.9929100              0.0366900
      3.2917900              1.8147690
      1.6680800             -0.1713440
      0.8030500             -2.2758900
      0.2094640              2.3039210
      0.0897890             -0.7279820
Zn    S
  17464.2000000              0.0000080
   2622.6800000              0.0000870
    589.6620000              0.0001720
    113.7680000              0.0060140
     68.8689000             -0.0272060
     42.8903000              0.0661050
     12.7798000             -0.3492550
      7.9929100              0.0564170
      3.2917900              0.4365590
      1.6680800              1.0757110
      0.8030500             -1.1079040
      0.2094640             -1.2826000
      0.0897890              1.0615260
Zn    S
  17464.2000000             -0.0000030
   2622.6800000             -0.0000210
    589.6620000             -0.0000900
    113.7680000             -0.0008520
     68.8689000              0.0050100
     42.8903000             -0.0160700
     12.7798000              0.0784840
      7.9929100              0.0304670
      3.2917900             -0.1171530
      1.6680800             -0.2131310
      0.8030500             -0.1590390
      0.2094640              0.3127660
      0.0897890              0.5929400
Zn    S
  17464.2000000             -0.0000270
   2622.6800000             -0.0001430
    589.6620000             -0.0009780
    113.7680000              0.0008450
     68.8689000              0.0086220
     42.8903000             -0.0979110
     12.7798000              1.2825580
      7.9929100             -0.9139650
      3.2917900             -4.3085060
      1.6680800              7.4803930
      0.8030500             -4.4940910
      0.2094640              0.5511480
      0.0897890              1.2844830
Zn    S
      0.0379800              1.0000000
Zn    S
      0.0161000              1.0000000
Zn    P
    398.9490000              0.0002080
     63.7385000              0.0054020
     29.5429000             -0.0210140
     16.6626000             -0.0713900
      5.2522400              0.2685640
      2.6639700              0.4380750
      1.3228300              0.3294410
      0.6335320              0.1006310
      0.2384830              0.0064050
      0.0935750              0.0000370
Zn    P
    398.9490000             -0.0001770
     63.7385000             -0.0066510
     29.5429000              0.0342130
     16.6626000              0.0550710
      5.2522400             -0.4829160
      2.6639700             -0.4147730
      1.3228300              0.2333400
      0.6335320              1.0532400
      0.2384830             -0.2793310
      0.0935750             -0.5819880
Zn    P
    398.9490000              0.0000780
     63.7385000              0.0021580
     29.5429000             -0.0093740
     16.6626000             -0.0255010
      5.2522400              0.1284190
      2.6639700              0.1798850
      1.3228300              0.1488770
      0.6335320             -0.1938270
      0.2384830             -0.6513930
      0.0935750             -0.3142910
Zn    P
    398.9490000              0.0000190
     63.7385000              0.0165720
     29.5429000             -0.0994770
     16.6626000             -0.0077500
      5.2522400              1.1198990
      2.6639700             -0.1615330
      1.3228300             -1.6735270
      0.6335320              0.9920100
      0.2384830              0.7738290
      0.0935750             -0.9846080
Zn    P
    398.9490000             -0.0000410
     63.7385000             -0.0011260
     29.5429000              0.0046380
     16.6626000              0.0138780
      5.2522400             -0.0618020
      2.6639700             -0.0961050
      1.3228300             -0.0939660
      0.6335320              0.0385890
      0.2384830              0.3379910
      0.0935750              0.5263300
Zn    P
      0.0365220              1.0000000
Zn    P
      0.0143000              1.0000000
Zn    D
    503.6810000              0.0002000
    152.7880000              0.0020970
     60.7411000              0.0140450
     28.2215000              0.0481610
     13.5558000              0.1194910
      6.7366100              0.2158360
      3.3630400              0.2856100
      1.6508800              0.2921570
      0.7868990              0.2327360
      0.3583250              0.1283070
Zn    D
    503.6810000              0.0003080
    152.7880000              0.0033290
     60.7411000              0.0223800
     28.2215000              0.0792960
     13.5558000              0.2228230
      6.7366100              0.3649620
      3.3630400             -0.0771980
      1.6508800             -0.6258610
      0.7868990             -0.2423250
      0.3583250              0.5207460
Zn    D
    503.6810000             -0.0004440
    152.7880000             -0.0040810
     60.7411000             -0.0313100
     28.2215000             -0.1021230
     13.5558000             -0.3553010
      6.7366100             -0.3428580
      3.3630400              0.7548930
      1.6508800              0.4861180
      0.7868990             -1.0333540
      0.3583250             -0.0694380
Zn    D
    503.6810000              0.0002750
    152.7880000              0.0029310
     60.7411000              0.0196780
     28.2215000              0.0684660
     13.5558000              0.1773160
      6.7366100              0.3130830
      3.3630400              0.2740060
      1.6508800             -0.0823040
      0.7868990             -0.4072950
      0.3583250             -0.3689800
Zn    D
      0.1501310              1.0000000
Zn    D
      0.0629000              1.0000000
Zn    F
      8.9039000              1.0000000
Zn    F
      2.7656000              1.0000000
Zn    F
      0.8590000              1.0000000
Zn    F
      0.3068000              1.0000000
Zn    G
      6.9963000              1.0000000
Zn    G
      2.0818000              1.0000000
Zn    G
      0.8508000              1.0000000
Zn    H
      4.3846000              1.0000000
Zn    H
      1.9086000              1.0000000
end


ecp "Zn_aug-cc-pVQZ-PP"
Zn nelec 10
Zn ul
2       1.0000000              0.0000000
Zn S
2      34.1740010            399.9863990
2      14.4563710             85.4897500
Zn P
2      39.8886830             92.3810770
2      39.6550170            184.7711760
2      15.2905460             23.0025410
2      14.9035240             46.0574270
Zn D
2      43.7082960            -13.6907340
2      43.6985360            -20.5439800
2      15.1507180             -1.3161540
2      15.2824410             -1.8387150
Zn F
2       8.1600140             -0.3703600
2      12.2284220             -1.0629430
end
basis "Ga_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,20p,13d,3f,2g) -> [7s,6p,5d,3f,2g]
Ga    S
  22928.0000000             -0.0000080
   3443.3700000             -0.0000600
    780.7140000             -0.0002700
    210.6310000             -0.0007150
     49.6280000              0.0064990
     31.0033000             -0.0556790
     19.3680000              0.0826360
     10.6012000              0.0738260
      3.3973400             -0.1460110
      1.7788200             -0.2490670
Ga    S
  22928.0000000              0.0000290
   3443.3700000              0.0002140
    780.7140000              0.0009570
    210.6310000              0.0025910
     49.6280000             -0.0265900
     31.0033000              0.2112800
     19.3680000             -0.2964610
     10.6012000             -0.2759270
      3.3973400              0.4620430
      1.7788200              0.5722390
Ga    S
      0.8931830              1.0000000
Ga    S
      0.2766800              1.0000000
Ga    S
      0.1219910              1.0000000
Ga    S
      0.0517400              1.0000000
Ga    S
      0.0184000              1.0000000
Ga    P
    449.1840000             -0.0000340
     73.5402000             -0.0008270
     32.7231000              0.0034710
     17.9879000              0.0129630
      5.7194700             -0.0542150
      2.9023000             -0.0831230
      1.4382500             -0.0863750
      0.6851650              0.0282190
Ga    P
    449.1840000              0.0001980
     73.5402000              0.0045280
     32.7231000             -0.0178910
     17.9879000             -0.0757400
      5.7194700              0.2700640
      2.9023000              0.4455350
      1.4382500              0.3306580
      0.6851650              0.0901940
Ga    P
      0.2434650              1.0000000
Ga    P
      0.0926680              1.0000000
Ga    P
      0.0353810              1.0000000
Ga    P
      0.0108000              1.0000000
Ga    D
    638.2790000              0.0001590
    193.5630000              0.0016860
     76.7492000              0.0117310
     35.9784000              0.0416380
     17.2655000              0.1068170
      8.6083500              0.2028410
      4.3220800              0.2834890
      2.1438300              0.3024140
      1.0383000              0.2434980
Ga    D
      0.4824520              1.0000000
Ga    D
      0.2042480              1.0000000
Ga    D
      0.0800000              1.0000000
Ga    D
      0.0270000              1.0000000
Ga    F
      0.4817000              1.0000000
Ga    F
      0.1886000              1.0000000
Ga    F
      0.0679000              1.0000000
Ga    G
      0.4139000              1.0000000
Ga    G
      0.1671000              1.0000000
end


ecp "Ga_aug-cc-pVQZ-PP"
Ga nelec 10
Ga ul
2       1.0000000              0.0000000
Ga S
2      25.8803610            370.2730400
2       7.9012950              9.1906150
Ga P
2      45.1491900             99.1440010
2      44.9799810            198.2955120
2      17.2242510             28.4456530
2      16.7473290             56.9497050
Ga D
2      51.9688120            -18.1687970
2      51.6291170            -27.3802730
2      15.2417380             -1.5870220
2      15.3201930             -2.5162920
2       4.9185890              0.0831660
2       4.7551030              0.2021980
Ga F
2      10.7622630             -0.6169900
2      19.8529390             -3.1385840
end
basis "Ge_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,20p,13d,3f,2g) -> [7s,6p,5d,3f,2g]
Ge    S
  25151.7000000             -0.0000130
   3785.3800000             -0.0000990
    860.4780000             -0.0004520
    235.9820000             -0.0012000
     51.6460000              0.0042570
     32.2696000             -0.0581880
     20.1619000              0.1002670
     10.8084000              0.0725920
      3.8365500             -0.1458830
      2.0392400             -0.2881030
Ge    S
  25151.7000000              0.0000420
   3785.3800000              0.0003150
    860.4780000              0.0014180
    235.9820000              0.0038190
     51.6460000             -0.0176720
     32.2696000              0.2014420
     20.1619000             -0.3258430
     10.8084000             -0.2425770
      3.8365500              0.4151180
      2.0392400              0.5931230
Ge    S
      1.0316300              1.0000000
Ge    S
      0.3470900              1.0000000
Ge    S
      0.1554010              1.0000000
Ge    S
      0.0664650              1.0000000
Ge    S
      0.0261000              1.0000000
Ge    P
    466.3180000             -0.0000520
     79.4790000             -0.0010010
     31.7888000              0.0051450
     19.4127000              0.0143770
      6.1333000             -0.0687950
      3.0814100             -0.1082560
      1.5165300             -0.1011480
      0.7159120              0.0549850
Ge    P
    466.3180000              0.0002470
     79.4790000              0.0044640
     31.7888000             -0.0209550
     19.4127000             -0.0712630
      6.1333000              0.2827600
      3.0814100              0.4597000
      1.5165300              0.3195370
      0.7159120              0.0716560
Ge    P
      0.2911430              1.0000000
Ge    P
      0.1190150              1.0000000
Ge    P
      0.0476750              1.0000000
Ge    P
      0.0176000              1.0000000
Ge    D
    745.7170000              0.0001400
    226.1110000              0.0014730
     89.1353000              0.0102010
     41.7727000              0.0391790
     20.0914000              0.1019350
     10.0889000              0.1993250
      5.1086700              0.2831690
      2.5627600              0.3068580
      1.2608200              0.2452700
Ge    D
      0.5958460              1.0000000
Ge    D
      0.2538350              1.0000000
Ge    D
      0.1021000              1.0000000
Ge    D
      0.0385000              1.0000000
Ge    F
      0.5517000              1.0000000
Ge    F
      0.2214000              1.0000000
Ge    F
      0.0883000              1.0000000
Ge    G
      0.4789000              1.0000000
Ge    G
      0.2105000              1.0000000
end


ecp "Ge_aug-cc-pVQZ-PP"
Ge nelec 10
Ge ul
2       1.0000000              0.0000000
Ge S
2      27.2422250            370.2360900
2       7.4679480              9.2146290
Ge P
2      45.5679910             99.1350340
2      45.5175050            198.2714540
2      18.2457690             28.3881210
2      17.6510780             56.8034710
Ge D
2      52.7605980            -17.9670850
2      53.1366630            -26.8155390
2      14.5640790             -1.3838930
2      12.6318570             -2.0726630
2       3.9230420              0.0803340
2       3.7387740              0.2385290
Ge F
2      11.4073780             -0.7056800
2      18.4290540             -2.4759510
end
basis "As_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,20p,13d,3f,2g) -> [7s,6p,5d,3f,2g]
As    S
  82731.9000000             -0.0000060
  12384.7000000             -0.0000430
   2814.4100000             -0.0002270
    792.0460000             -0.0007790
    246.5820000             -0.0021070
     32.6788000             -0.0585840
     20.4343000              0.1259760
     10.7120000              0.0560640
      4.0641400             -0.1680180
      2.1269600             -0.3403450
As    S
  82731.9000000              0.0000160
  12384.7000000              0.0001260
   2814.4100000              0.0006280
    792.0460000              0.0023020
    246.5820000              0.0056700
     32.6788000              0.1779680
     20.4343000             -0.3662610
     10.7120000             -0.1810840
      4.0641400              0.4402710
      2.1269600              0.5914510
As    S
      1.0876800              1.0000000
As    S
      0.4113150              1.0000000
As    S
      0.1849860              1.0000000
As    S
      0.0803590              1.0000000
As    S
      0.0316000              1.0000000
As    P
    457.7400000             -0.0000760
     78.0589000             -0.0014860
     35.2655000              0.0043200
     22.0400000              0.0182230
      6.5643000             -0.0811290
      3.2975400             -0.1284090
      1.6266000             -0.1108180
      0.7577020              0.0889020
As    P
    457.7400000              0.0003210
     78.0589000              0.0056960
     35.2655000             -0.0136450
     22.0400000             -0.0803730
      6.5643000              0.2936290
      3.2975400              0.4674820
      1.6266000              0.3099600
      0.7577020              0.0602750
As    P
      0.3325900              1.0000000
As    P
      0.1426260              1.0000000
As    P
      0.0592550              1.0000000
As    P
      0.0221000              1.0000000
As    D
    876.2550000              0.0001230
    265.8320000              0.0012900
    104.5470000              0.0088170
     48.7351000              0.0376420
     23.6907000              0.0959790
     11.9123000              0.1917370
      6.0602700              0.2816010
      3.0596100              0.3126130
      1.5190700              0.2503590
As    D
      0.7247700              1.0000000
As    D
      0.3090870              1.0000000
As    D
      0.1263000              1.0000000
As    D
      0.0474000              1.0000000
As    F
      0.6440000              1.0000000
As    F
      0.2650000              1.0000000
As    F
      0.1032000              1.0000000
As    G
      0.5585000              1.0000000
As    G
      0.2314000              1.0000000
end


ecp "As_aug-cc-pVQZ-PP"
As nelec 10
As ul
2       1.0000000              0.0000000
As S
2      28.7251220            370.1140250
2       6.7676810              9.3492960
As P
2      45.3310640             99.1421030
2      44.7674150            198.3078800
2      19.5390900             28.3830730
2      18.9734710             56.8714640
As D
2      51.0571520            -18.4851450
2      50.1513400            -28.1135300
2      16.1089360             -1.2238950
2      14.6722230             -1.3457650
2       3.8519270              0.1017570
2       3.8135020              0.1703380
As F
2      11.9405840             -0.7752300
2      17.7611600             -2.1572590
end
basis "Se_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,20p,13d,3f,2g) -> [7s,6p,5d,3f,2g]
Se    S
  73612.1000000             -0.0000120
  11056.7000000             -0.0000920
   2517.5200000             -0.0004720
    711.7830000             -0.0015950
    226.6280000             -0.0037860
     36.4131000             -0.0574930
     22.7601000              0.1086680
     13.3062000              0.0699680
      4.0545000             -0.2139460
      2.1449800             -0.3756850
Se    S
  73612.1000000              0.0000310
  11056.7000000              0.0002410
   2517.5200000              0.0011940
    711.7830000              0.0042060
    226.6280000              0.0092780
     36.4131000              0.1596950
     22.7601000             -0.2846340
     13.3062000             -0.2125740
      4.0545000              0.4951060
      2.1449800              0.5549030
Se    S
      1.1214700              1.0000000
Se    S
      0.4694240              1.0000000
Se    S
      0.2126970              1.0000000
Se    S
      0.0930270              1.0000000
Se    S
      0.0359000              1.0000000
Se    P
    474.0070000              0.0003940
     83.4691000              0.0058600
     39.0045000             -0.0069760
     24.3856000             -0.0858220
      7.0513300              0.2994180
      3.5538000              0.4725250
      1.7637600              0.3022520
      0.8205560              0.0540210
Se    P
    474.0070000             -0.0001010
     83.4691000             -0.0017120
     39.0045000              0.0031420
     24.3856000              0.0211090
      7.0513300             -0.0907930
      3.5538000             -0.1449380
      1.7637600             -0.1162720
      0.8205560              0.1305990
Se    P
      0.3681060              1.0000000
Se    P
      0.1583980              1.0000000
Se    P
      0.0656420              1.0000000
Se    P
      0.0253000              1.0000000
Se    D
   1001.0700000              0.0001120
    303.6460000              0.0011740
    119.3050000              0.0079210
     55.1135000              0.0360420
     27.0558000              0.0929110
     13.6264000              0.1882660
      6.9625000              0.2813260
      3.5385100              0.3159950
      1.7732100              0.2520300
Se    D
      0.8534730              1.0000000
Se    D
      0.3636500              1.0000000
Se    D
      0.1506000              1.0000000
Se    D
      0.0597000              1.0000000
Se    F
      0.7109000              1.0000000
Se    F
      0.2847000              1.0000000
Se    F
      0.1193000              1.0000000
Se    G
      0.5817000              1.0000000
Se    G
      0.2602000              1.0000000
end


ecp "Se_aug-cc-pVQZ-PP"
Se nelec 10
Se ul
2       1.0000000              0.0000000
Se S
2      30.0469900            370.1228880
2       6.9186880             10.4561680
Se P
2      45.7730140             99.1350590
2      45.2946420            198.2924830
2      20.7396480             28.3387470
2      20.0286010             56.7497470
Se D
2      50.9417680            -18.5265560
2      49.5947400            -28.3349210
2      16.3235220             -0.6960890
2      14.4651960             -1.1678910
2       3.7753300              0.0414430
2       3.5019530              0.2355830
Se F
2      11.9508670             -0.7662620
2      17.8107800             -2.1027420
end
basis "Br_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,20p,13d,3f,2g) -> [7s,6p,5d,3f,2g]
Br    S
  78967.5000000             -0.0000110
  11809.7000000             -0.0000860
   2687.1400000             -0.0004350
    760.0360000             -0.0014570
    241.8110000             -0.0033810
     38.4914000             -0.0576580
     24.0586000              0.1123250
     14.3587000              0.0756730
      4.3773700             -0.2249200
      2.3518200             -0.4067380
Br    S
  78967.5000000              0.0000280
  11809.7000000              0.0002140
   2687.1400000              0.0010560
    760.0360000              0.0036880
    241.8110000              0.0079340
     38.4914000              0.1528680
     24.0586000             -0.2786020
     14.3587000             -0.2188500
      4.3773700              0.4960050
      2.3518200              0.5523410
Br    S
      1.2510500              1.0000000
Br    S
      0.5294680              1.0000000
Br    S
      0.2418960              1.0000000
Br    S
      0.1064860              1.0000000
Br    S
      0.0407000              1.0000000
Br    P
    503.6320000              0.0004640
     93.0023000              0.0054560
     42.5100000             -0.0013070
     26.5778000             -0.0887240
      7.5809700              0.3001460
      3.8588700              0.4722000
      1.9430900              0.2982910
      0.9242090              0.0537770
Br    P
    503.6320000             -0.0001290
     93.0023000             -0.0017470
     42.5100000              0.0018620
     26.5778000              0.0234510
      7.5809700             -0.0989990
      3.8588700             -0.1577990
      1.9430900             -0.1232600
      0.9242090              0.1538350
Br    P
      0.4177330              1.0000000
Br    P
      0.1808530              1.0000000
Br    P
      0.0751540              1.0000000
Br    P
      0.0295000              1.0000000
Br    D
   1097.7200000              0.0001110
    332.9290000              0.0011530
    130.8000000              0.0076900
     60.1271000              0.0357150
     29.7430000              0.0930320
     15.0381000              0.1885660
      7.7313200              0.2835430
      3.9619300              0.3179110
      2.0044900              0.2481490
Br    D
      0.9732760              1.0000000
Br    D
      0.4146780              1.0000000
Br    D
      0.1747000              1.0000000
Br    D
      0.0747000              1.0000000
Br    F
      0.8255000              1.0000000
Br    F
      0.3409000              1.0000000
Br    F
      0.1613000              1.0000000
Br    G
      0.6582000              1.0000000
Br    G
      0.3067000              1.0000000
end


ecp "Br_aug-cc-pVQZ-PP"
Br nelec 10
Br ul
2       1.0000000              0.0000000
Br S
2      70.0242570             49.9628340
2      31.1784120            370.0142050
2       7.1565930             10.2414390
Br P
2      46.7734710             99.1122440
2      46.1841200            198.2530460
2      21.7138580             28.2617400
2      20.9417920             56.6233660
Br D
2      50.6988390            -18.6058530
2      50.6447640            -27.9232800
2      15.4475090             -0.3796930
2      15.5002590             -0.7805830
2       2.8003910              0.0359680
2       1.0774800              0.0943970
Br F
2      14.4656060             -1.0912690
2      21.2340650             -2.8876910
end
basis "Kr_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,20p,13d,3f,2g) -> [7s,6p,5d,3f,2g]
Kr    S
  76661.6000000             -0.0000210
  11509.1000000             -0.0001560
   2619.7900000             -0.0007870
    740.0440000             -0.0026470
    235.3410000             -0.0058210
     42.3839000             -0.0565500
     26.5014000              0.0888470
     16.5732000              0.0988730
      4.5911400             -0.2533780
      2.4936800             -0.4308890
Kr    S
  76661.6000000              0.0000470
  11509.1000000              0.0003580
   2619.7900000              0.0017640
    740.0440000              0.0060970
    235.3410000              0.0126810
     42.3839000              0.1378460
     26.5014000             -0.1928550
     16.5732000             -0.2783680
      4.5911400              0.5190560
      2.4936800              0.5345950
Kr    S
      1.3510500              1.0000000
Kr    S
      0.5872400              1.0000000
Kr    S
      0.2708180              1.0000000
Kr    S
      0.1203850              1.0000000
Kr    S
      0.0455000              1.0000000
Kr    P
    546.9030000              0.0005220
    106.9980000              0.0047140
     46.5133000              0.0065750
     29.0722000             -0.0943870
      8.1471300              0.3012610
      4.1953500              0.4704050
      2.1482200              0.2947310
      1.0521500              0.0550150
Kr    P
    546.9030000             -0.0001530
    106.9980000             -0.0016280
     46.5133000             -0.0003650
     29.0722000              0.0264490
      8.1471300             -0.1062780
      4.1953500             -0.1674120
      2.1482200             -0.1298020
      1.0521500              0.1675570
Kr    P
      0.4777450              1.0000000
Kr    P
      0.2081680              1.0000000
Kr    P
      0.0868240              1.0000000
Kr    P
      0.0337000              1.0000000
Kr    D
   1171.0600000              0.0001150
    355.3510000              0.0011940
    139.6840000              0.0078820
     64.0219000              0.0367930
     31.8343000              0.0962870
     16.1423000              0.1925500
      8.3345400              0.2869610
      4.2994000              0.3181250
      2.1954300              0.2409670
Kr    D
      1.0750800              1.0000000
Kr    D
      0.4575000              1.0000000
Kr    D
      0.1965000              1.0000000
Kr    D
      0.0897000              1.0000000
Kr    F
      0.9596000              1.0000000
Kr    F
      0.4170000              1.0000000
Kr    F
      0.2033000              1.0000000
Kr    G
      0.7504000              1.0000000
Kr    G
      0.3532000              1.0000000
end


ecp "Kr_aug-cc-pVQZ-PP"
Kr nelec 10
Kr ul
2       1.0000000              0.0000000
Kr S
2      70.0344100             49.9538350
2      31.8959710            369.9782380
2       7.3537280             10.0545440
Kr P
2      47.2651830             99.1018330
2      46.6642680            198.2325240
2      23.0081330             28.2046700
2      22.1009790             56.5167920
Kr D
2      50.7681650            -18.5888770
2      50.7822280            -27.8753980
2      15.4794970             -0.2934110
2      15.5593830             -0.4693990
2       2.8771540              0.0688810
2       1.9911960              0.1322700
Kr F
2      15.4375670             -1.2233890
2      22.0557420             -2.9912330
end
basis "Y_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Y    S
   5177.1300000              0.0000060
    803.7880000              0.0000420
    176.8550000              0.0001850
     24.7094000              0.0068560
     15.4311000             -0.0514100
      9.6370600              0.1537220
      3.6556900             -0.3427500
      2.1887900             -0.2814160
      0.9669010              0.4317850
      0.5203350              0.6443500
      0.2687380              0.2560410
      0.0934310              0.0142160
      0.0442780             -0.0008570
Y    S
   5177.1300000             -0.0000030
    803.7880000             -0.0000340
    176.8550000             -0.0000560
     24.7094000             -0.0065930
     15.4311000              0.0389400
      9.6370600             -0.1029080
      3.6556900              0.2703540
      2.1887900              0.0618350
      0.9669010             -0.1353620
      0.5203350             -1.2866270
      0.2687380              0.5668990
      0.0934310              2.0738270
      0.0442780             -1.1966140
Y    S
   5177.1300000             -0.0000020
    803.7880000             -0.0000130
    176.8550000             -0.0000630
     24.7094000             -0.0020340
     15.4311000              0.0156890
      9.6370600             -0.0487030
      3.6556900              0.1209540
      2.1887900              0.0857950
      0.9669010             -0.1647410
      0.5203350             -0.3133730
      0.2687380             -0.2505130
      0.0934310              0.3309260
      0.0442780              0.6689400
Y    S
   5177.1300000             -0.0000040
    803.7880000             -0.0000520
    176.8550000             -0.0000830
     24.7094000             -0.0098760
     15.4311000              0.0577990
      9.6370600             -0.1538970
      3.6556900              0.4217130
      2.1887900              0.1309820
      0.9669010             -0.5555320
      0.5203350             -2.5771630
      0.2687380              4.1711070
      0.0934310             -1.4383750
      0.0442780             -1.6047110
Y    S
   5177.1300000             -0.0000120
    803.7880000              0.0000460
    176.8550000             -0.0006750
     24.7094000              0.0212080
     15.4311000             -0.0598710
      9.6370600              0.0151140
      3.6556900             -0.0377770
      2.1887900              1.1622360
      0.9669010             -3.2770720
      0.5203350              1.2701190
      0.2687380              3.1537770
      0.0934310             -6.7129510
      0.0442780              7.3005270
Y    S
      0.0205860              1.0000000
Y    S
      0.0096000              1.0000000
Y    P
    107.4110000              0.0000910
      7.8253700              0.0412730
      4.8896400             -0.1207510
      2.6346700             -0.0913090
      1.2906400              0.2467110
      0.6865630              0.4542820
      0.3642540              0.3496890
      0.1880790              0.1146010
      0.0906470              0.0109550
      0.0433930              0.0016130
Y    P
    107.4110000             -0.0000790
      7.8253700             -0.0378270
      4.8896400              0.1192150
      2.6346700              0.0674820
      1.2906400             -0.2648700
      0.6865630             -1.1887760
      0.3642540              1.3402300
      0.1880790              1.1973990
      0.0906470             -2.3967800
      0.0433930              0.7039560
Y    P
    107.4110000             -0.0000650
      7.8253700             -0.0284960
      4.8896400              0.0852470
      2.6346700              0.0687010
      1.2906400             -0.1845780
      0.6865630             -0.6131370
      0.3642540             -0.2279870
      0.1880790              1.3845570
      0.0906470              0.1841280
      0.0433930             -0.8904790
Y    P
    107.4110000             -0.0000300
      7.8253700             -0.0128200
      4.8896400              0.0389180
      2.6346700              0.0262170
      1.2906400             -0.0850530
      0.6865630             -0.1644870
      0.3642540             -0.1767940
      0.1880790              0.0390610
      0.0906470              0.4379790
      0.0433930              0.5157770
Y    P
    107.4110000             -0.0001660
      7.8253700             -0.0512630
      4.8896400              0.1531410
      2.6346700              0.2656770
      1.2906400             -1.1525810
      0.6865630             -1.1729520
      0.3642540              4.9116730
      0.1880790             -5.0069800
      0.0906470              1.9625810
      0.0433930              0.7231000
Y    P
      0.0203400              1.0000000
Y    P
      0.0095000              1.0000000
Y    D
     44.4707000              0.0001300
     12.2260000              0.0012450
      5.0145900             -0.0064180
      1.6657600              0.0515240
      0.8894000              0.1608100
      0.4492320              0.2592560
      0.2178540              0.3131190
      0.1023240              0.2970510
      0.0468400              0.1865630
Y    D
     44.4707000              0.0001980
     12.2260000              0.0019390
      5.0145900             -0.0100050
      1.6657600              0.0955710
      0.8894000              0.2915650
      0.4492320              0.4281810
      0.2178540             -0.3428950
      0.1023240             -0.8129610
      0.0468400              0.3614820
Y    D
     44.4707000             -0.0001640
     12.2260000             -0.0014080
      5.0145900              0.0073280
      1.6657600             -0.0672140
      0.8894000             -0.1989690
      0.4492320             -0.3268610
      0.2178540             -0.2274790
      0.1023240              0.2344810
      0.0468400              0.5414920
Y    D
     44.4707000             -0.0003660
     12.2260000             -0.0021570
      5.0145900              0.0129660
      1.6657600             -0.1214120
      0.8894000             -0.6795100
      0.4492320              0.0093200
      0.2178540              1.4118300
      0.1023240             -0.9492730
      0.0468400             -0.5277300
Y    D
      0.0205940              1.0000000
Y    D
      0.0091000              1.0000000
Y    F
      0.9135000              1.0000000
Y    F
      0.2836000              1.0000000
Y    F
      0.0880000              1.0000000
Y    F
      0.0277000              1.0000000
Y    G
      0.5819000              1.0000000
Y    G
      0.1735000              1.0000000
Y    G
      0.0537000              1.0000000
Y    H
      0.3395000              1.0000000
Y    H
      0.0987000              1.0000000
end


ecp "Y_aug-cc-pVQZ-PP"
Y nelec 28
Y ul
2       1.0000000              0.0000000
Y S
2       7.85827500           135.13497400
2       3.38212800            15.41163200
Y P
2       6.84979100            29.25143700
2       6.71009200            58.50836300
2       3.04215900             3.78024300
2       2.93733000             7.67654700
Y D
2       5.41631500            11.84991100
2       5.33341600            17.77810300
2       1.97621200             2.06238300
2       1.96111100             3.07565000
Y F
2       5.02859000            -6.92807800
2       5.00558200            -9.15509900
end
basis "Zr_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Zr    S
   5675.2400000              0.0000060
    863.1340000              0.0000460
    190.3400000              0.0001980
     26.9090000              0.0070570
     16.8039000             -0.0530490
     10.4957000              0.1577920
      3.9316800             -0.3577070
      2.4065300             -0.2830480
      1.0562800              0.4624190
      0.5710270              0.6391000
      0.2958580              0.2418360
      0.1043250              0.0136140
      0.0485630             -0.0007280
Zr    S
   5675.2400000             -0.0000030
    863.1340000             -0.0000400
    190.3400000             -0.0000710
     26.9090000             -0.0072040
     16.8039000              0.0429900
     10.4957000             -0.1141280
      3.9316800              0.3101060
      2.4065300              0.0689160
      1.0562800             -0.2137110
      0.5710270             -1.4303860
      0.2958580              0.8787700
      0.1043250              1.8905350
      0.0485630             -1.2450350
Zr    S
   5675.2400000             -0.0000020
    863.1340000             -0.0000150
    190.3400000             -0.0000680
     26.9090000             -0.0021350
     16.8039000              0.0164650
     10.4957000             -0.0508100
      3.9316800              0.1293950
      2.4065300              0.0858250
      1.0562800             -0.1802650
      0.5710270             -0.3258040
      0.2958580             -0.2273070
      0.1043250              0.3456950
      0.0485630              0.6582420
Zr    S
   5675.2400000             -0.0000060
    863.1340000             -0.0000510
    190.3400000             -0.0001690
     26.9090000             -0.0077740
     16.8039000              0.0527550
     10.4957000             -0.1563380
      3.9316800              0.4515910
      2.4065300              0.2384230
      1.0562800             -1.1251000
      0.5710270             -2.0104270
      0.2958580              4.3180980
      0.1043250             -2.3194350
      0.0485630             -0.6481260
Zr    S
   5675.2400000             -0.0000160
    863.1340000              0.0000580
    190.3400000             -0.0008910
     26.9090000              0.0273980
     16.8039000             -0.0769940
     10.4957000              0.0179110
      3.9316800             -0.0205690
      2.4065300              1.4847690
      1.0562800             -5.2993640
      0.5710270              5.0797270
      0.2958580             -0.0139520
      0.1043250             -4.7172460
      0.0485630              6.0430530
Zr    S
      0.0223560              1.0000000
Zr    S
      0.0103000              1.0000000
Zr    P
    122.6140000              0.0000890
      8.6017600              0.0431890
      5.3756700             -0.1256900
      2.8732600             -0.0984530
      1.4314800              0.2616530
      0.7585420              0.4684370
      0.3983330              0.3431180
      0.2005520              0.1015390
      0.0942630              0.0077750
      0.0439730              0.0014680
Zr    P
    122.6140000             -0.0000420
      8.6017600             -0.0186700
      5.3756700              0.0562710
      2.8732600              0.0412580
      1.4314800             -0.1303570
      0.7585420             -0.2424890
      0.3983330             -0.2520430
      0.2005520              0.2222450
      0.0942630              0.6873330
      0.0439730              0.2793880
Zr    P
    122.6140000             -0.0000720
      8.6017600             -0.0353270
      5.3756700              0.1073430
      2.8732600              0.0781030
      1.4314800             -0.2483300
      0.7585420             -0.7742400
      0.3983330              0.1204770
      0.2005520              1.5143590
      0.0942630             -0.4188840
      0.0439730             -0.7176520
Zr    P
    122.6140000             -0.0000290
      8.6017600             -0.0132920
      5.3756700              0.0402610
      2.8732600              0.0278420
      1.4314800             -0.0900280
      0.7585420             -0.1740550
      0.3983330             -0.1576400
      0.2005520              0.0813280
      0.0942630              0.4341340
      0.0439730              0.4929950
Zr    P
    122.6140000             -0.0001010
      8.6017600             -0.0557630
      5.3756700              0.1714680
      2.8732600              0.1546890
      1.4314800             -0.7228250
      0.7585420             -1.2765790
      0.3983330              2.9768200
      0.2005520             -1.0541120
      0.0942630             -1.4600030
      0.0439730              1.3306580
Zr    P
      0.0202460              1.0000000
Zr    P
      0.0093000              1.0000000
Zr    D
     48.6431000              0.0001600
     13.5835000              0.0015130
      5.3945300             -0.0091330
      1.8630000              0.0638690
      1.0079200              0.1893790
      0.5198200              0.2877480
      0.2594550              0.3152610
      0.1255900              0.2608760
      0.0589320              0.1415580
Zr    D
     48.6431000              0.0003110
     13.5835000              0.0020970
      5.3945300             -0.0135190
      1.8630000              0.1372450
      1.0079200              0.3797260
      0.5198200              0.3322720
      0.2594550             -0.5609850
      0.1255900             -0.6443880
      0.0589320              0.4851650
Zr    D
     48.6431000             -0.0004680
     13.5835000             -0.0028050
      5.3945300              0.0199580
      1.8630000             -0.2202750
      1.0079200             -0.7531930
      0.5198200              0.4522480
      0.2594550              1.1905720
      0.1255900             -1.2301770
      0.0589320             -0.2159390
Zr    D
     48.6431000             -0.0001990
     13.5835000             -0.0016270
      5.3945300              0.0100510
      1.8630000             -0.0817780
      1.0079200             -0.2318160
      0.5198200             -0.3431630
      0.2594550             -0.1316050
      0.1255900              0.3309010
      0.0589320              0.5074600
Zr    D
      0.0262290              1.0000000
Zr    D
      0.0117000              1.0000000
Zr    F
      1.3601000              1.0000000
Zr    F
      0.4291000              1.0000000
Zr    F
      0.1354000              1.0000000
Zr    F
      0.0454000              1.0000000
Zr    G
      0.8169000              1.0000000
Zr    G
      0.2490000              1.0000000
Zr    G
      0.0851000              1.0000000
Zr    H
      0.5010000              1.0000000
Zr    H
      0.1681000              1.0000000
end


ecp "Zr_aug-cc-pVQZ-PP"
Zr nelec 28
Zr ul
2       1.0000000              0.0000000
Zr S
2       8.63652800           150.24299400
2       3.71763900            18.78003600
Zr P
2       7.62672800            33.19279100
2       7.45320700            66.38903900
2       3.35838900             4.62072600
2       3.22973800             9.26027000
Zr D
2       5.93808600            13.99338300
2       5.82554400            20.99588200
2       2.20501900             2.28516600
2       2.20629200             3.44126000
Zr F
2       4.80021500            -5.23932000
2       4.79899200            -6.98742400
end
basis "Nb_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Nb    S
   5729.3600000              0.0000080
    898.7570000              0.0000520
    203.1540000              0.0002160
     29.0821000              0.0073960
     18.1596000             -0.0552510
     11.3420000              0.1632580
      4.2245400             -0.3721490
      2.6381700             -0.2827570
      1.1509900              0.4840580
      0.6250000              0.6333390
      0.3244810              0.2343950
      0.1141370              0.0132460
      0.0524230             -0.0007750
Nb    S
   5729.3600000             -0.0000040
    898.7570000             -0.0000460
    203.1540000             -0.0000850
     29.0821000             -0.0076920
     18.1596000              0.0460280
     11.3420000             -0.1222600
      4.2245400              0.3382530
      2.6381700              0.0701100
      1.1509900             -0.2716550
      0.6250000             -1.4798190
      0.3244810              1.0436440
      0.1141370              1.7512880
      0.0524230             -1.2255670
Nb    S
   5729.3600000             -0.0000080
    898.7570000             -0.0000580
    203.1540000             -0.0002260
     29.0821000             -0.0074160
     18.1596000              0.0539120
     11.3420000             -0.1667540
      4.2245400              0.5029010
      2.6381700              0.2662620
      1.1509900             -1.5007590
      0.6250000             -1.5285370
      0.3244810              4.2085080
      0.1141370             -2.6574950
      0.0524230             -0.1836000
Nb    S
   5729.3600000             -0.0000030
    898.7570000             -0.0000170
    203.1540000             -0.0000750
     29.0821000             -0.0022520
     18.1596000              0.0172420
     11.3420000             -0.0528630
      4.2245400              0.1363550
      2.6381700              0.0845410
      1.1509900             -0.1912600
      0.6250000             -0.3296300
      0.3244810             -0.2097360
      0.1141370              0.3537950
      0.0524230              0.6495660
Nb    S
   5729.3600000             -0.0000200
    898.7570000              0.0000500
    203.1540000             -0.0009920
     29.0821000              0.0264760
     18.1596000             -0.0672280
     11.3420000             -0.0180330
      4.2245400              0.1081030
      2.6381700              1.5653000
      1.1509900             -6.7398560
      0.6250000              7.9760920
      0.3244810             -2.5603720
      0.1141370             -2.9311650
      0.0524230              4.7735390
Nb    S
      0.0239040              1.0000000
Nb    S
      0.0109000              1.0000000
Nb    P
    138.4600000              0.0000870
      9.3123800              0.0460850
      5.8201500             -0.1347720
      3.0589600             -0.1053350
      1.5902700              0.2747760
      0.8361380              0.4792360
      0.4360320              0.3375730
      0.2167160              0.0941580
      0.1018830              0.0062330
      0.0473870              0.0014690
Nb    P
    138.4600000             -0.0000430
      9.3123800             -0.0210770
      5.8201500              0.0638960
      3.0589600              0.0466950
      1.5902700             -0.1449560
      0.8361380             -0.2742540
      0.4360320             -0.2375990
      0.2167160              0.2952600
      0.1018830              0.6708660
      0.0473870              0.2356770
Nb    P
    138.4600000             -0.0000730
      9.3123800             -0.0390570
      5.8201500              0.1198810
      3.0589600              0.0864220
      1.5902700             -0.2891420
      0.8361380             -0.8052000
      0.4360320              0.2953950
      0.2167160              1.4185360
      0.1018830             -0.5209570
      0.0473870             -0.6615440
Nb    P
    138.4600000             -0.0000290
      9.3123800             -0.0143860
      5.8201500              0.0438130
      3.0589600              0.0302870
      1.5902700             -0.0963090
      0.8361380             -0.1837030
      0.4360320             -0.1496950
      0.2167160              0.1031560
      0.1018830              0.4396420
      0.0473870              0.4785870
Nb    P
    138.4600000             -0.0001020
      9.3123800             -0.0630370
      5.8201500              0.1953600
      3.0589600              0.1871900
      1.5902700             -0.9029120
      0.8361380             -1.0655850
      0.4360320              3.0265000
      0.2167160             -1.4246220
      0.1018830             -1.1257930
      0.0473870              1.2566670
Nb    P
      0.0217480              1.0000000
Nb    P
      0.0100000              1.0000000
Nb    D
     55.5243000              0.0001800
     15.8430000              0.0015650
      5.7920600             -0.0100360
      2.1776800              0.0585180
      1.2209000              0.1897930
      0.6445770              0.2945090
      0.3278110              0.3174790
      0.1609180              0.2524380
      0.0761310              0.1316200
Nb    D
     55.5243000              0.0003560
     15.8430000              0.0023390
      5.7920600             -0.0159450
      2.1776800              0.1419710
      1.2209000              0.4109560
      0.6445770              0.3210380
      0.3278110             -0.5989470
      0.1609180             -0.6084580
      0.0761310              0.4610850
Nb    D
     55.5243000             -0.0005480
     15.8430000             -0.0030070
      5.7920600              0.0229940
      2.1776800             -0.2487660
      1.2209000             -0.7513270
      0.6445770              0.5055700
      0.3278110              1.1509160
      0.1609180             -1.1909780
      0.0761310             -0.2850970
Nb    D
     55.5243000             -0.0002210
     15.8430000             -0.0016600
      5.7920600              0.0108870
      2.1776800             -0.0759490
      1.2209000             -0.2327040
      0.6445770             -0.3415990
      0.3278110             -0.1222670
      0.1609180              0.3328420
      0.0761310              0.5027080
Nb    D
      0.0339110              1.0000000
Nb    D
      0.0151000              1.0000000
Nb    F
      1.8010000              1.0000000
Nb    F
      0.5748000              1.0000000
Nb    F
      0.1835000              1.0000000
Nb    F
      0.0634000              1.0000000
Nb    G
      1.0578000              1.0000000
Nb    G
      0.3318000              1.0000000
Nb    G
      0.1221000              1.0000000
Nb    H
      0.6732000              1.0000000
Nb    H
      0.2487000              1.0000000
end


ecp "Nb_aug-cc-pVQZ-PP"
Nb nelec 28
Nb ul
2       1.0000000              0.0000000
Nb S
2       9.37657800           165.15673600
2       4.04357200            21.82395100
Nb P
2       8.36360900            37.24928400
2       8.16689800            74.50738900
2       3.69307500             5.43948600
2       3.55104700            10.91325200
Nb D
2       6.68910800            15.21454900
2       6.53719300            22.83350800
2       2.55111800             3.00005200
2       2.56789600             4.55373400
Nb F
2       5.56828500            -6.28135400
2       5.67137200            -8.75564400
end
basis "Mo_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Mo    S
   6711.2300000              0.0000080
    988.2620000              0.0000590
    216.2910000              0.0002440
     31.1617000              0.0077510
     19.4654000             -0.0577500
     12.1603000              0.1702780
      4.5171000             -0.3983930
      2.8203200             -0.2761780
      1.2602800              0.5039470
      0.6800130              0.6368170
      0.3514060              0.2246810
      0.1247460              0.0120130
      0.0566870             -0.0007040
Mo    S
   6711.2300000             -0.0000050
    988.2620000             -0.0000490
    216.2910000             -0.0001130
     31.1617000             -0.0076210
     19.4654000              0.0466430
     12.1603000             -0.1260310
      4.5171000              0.3550690
      2.8203200              0.0788460
      1.2602800             -0.3292100
      0.6800130             -1.4622420
      0.3514060              1.1047470
      0.1247460              1.6428490
      0.0566870             -1.1446510
Mo    S
   6711.2300000             -0.0000090
    988.2620000             -0.0000660
    216.2910000             -0.0002910
     31.1617000             -0.0072570
     19.4654000              0.0559090
     12.1603000             -0.1790880
      4.5171000              0.5626060
      2.8203200              0.2990240
      1.2602800             -1.8724510
      0.6800130             -0.9933480
      0.3514060              3.9567310
      0.1247460             -2.7368330
      0.0566870             -0.0070370
Mo    S
   6711.2300000             -0.0000030
    988.2620000             -0.0000190
    216.2910000             -0.0000840
     31.1617000             -0.0023280
     19.4654000              0.0178340
     12.1603000             -0.0546970
      4.5171000              0.1452280
      2.8203200              0.0805810
      1.2602800             -0.1986470
      0.6800130             -0.3318030
      0.3514060             -0.1945790
      0.1247460              0.3483100
      0.0566870              0.6441110
Mo    S
   6711.2300000             -0.0000180
    988.2620000             -0.0000170
    216.2910000             -0.0008440
     31.1617000              0.0129570
     19.4654000             -0.0099490
     12.1603000             -0.1236980
      4.5171000              0.4468930
      2.8203200              1.4039530
      1.2602800             -7.7842940
      0.6800130             10.2859540
      0.3514060             -4.7884940
      0.1247460             -1.2294860
      0.0566870              3.4559250
Mo    S
      0.0255690              1.0000000
Mo    S
      0.0115000              1.0000000
Mo    P
    152.9580000              0.0000890
     10.0454000              0.0486580
      6.2786900             -0.1429160
      3.2529000             -0.1119240
      1.7561900              0.2872550
      0.9164400              0.4882670
      0.4752100              0.3325040
      0.2340410              0.0879450
      0.1099870              0.0051370
      0.0509000              0.0014690
Mo    P
    152.9580000             -0.0000460
     10.0454000             -0.0234060
      6.2786900              0.0713700
      3.2529000              0.0523310
      1.7561900             -0.1606860
      0.9164400             -0.3056960
      0.4752100             -0.2096950
      0.2340410              0.3498440
      0.1099870              0.6427110
      0.0509000              0.2113020
Mo    P
    152.9580000             -0.0000820
     10.0454000             -0.0425660
      6.2786900              0.1316610
      3.2529000              0.1041920
      1.7561900             -0.3540870
      0.9164400             -0.8231200
      0.4752100              0.4691120
      0.2340410              1.3060670
      0.1099870             -0.6005210
      0.0509000             -0.6033790
Mo    P
    152.9580000             -0.0001570
     10.0454000             -0.0617300
      6.2786900              0.1912730
      3.2529000              0.3034920
      1.7561900             -1.2601600
      0.9164400             -0.6601690
      0.4752100              2.9941100
      0.2340410             -1.8628630
      0.1099870             -0.6548950
      0.0509000              1.0766410
Mo    P
    152.9580000             -0.0000300
     10.0454000             -0.0151180
      6.2786900              0.0462370
      3.2529000              0.0321610
      1.7561900             -0.1003680
      0.9164400             -0.1878280
      0.4752100             -0.1412290
      0.2340410              0.1129270
      0.1099870              0.4365490
      0.0509000              0.4735680
Mo    P
      0.0231980              1.0000000
Mo    P
      0.0106000              1.0000000
Mo    D
     64.0194000              0.0001670
     17.5538000              0.0016530
      6.5001600             -0.0132930
      2.4048200              0.0670070
      1.3421000              0.2091290
      0.7078230              0.3096950
      0.3603360              0.3139960
      0.1770770              0.2323510
      0.0836650              0.1119340
Mo    D
     64.0194000              0.0003680
     17.5538000              0.0022850
      6.5001600             -0.0210710
      2.4048200              0.1657440
      1.3421000              0.4848470
      0.7078230              0.2113940
      0.3603360             -0.7066180
      0.1770770             -0.4649570
      0.0836650              0.5321680
Mo    D
     64.0194000             -0.0003500
     17.5538000             -0.0041070
      6.5001600              0.0359670
      2.4048200             -0.2938650
      1.3421000             -0.8126500
      0.7078230              0.8503400
      0.3603360              0.8690250
      0.1770770             -1.3237980
      0.0836650              0.0049480
Mo    D
     64.0194000             -0.0001970
     17.5538000             -0.0017110
      6.5001600              0.0142690
      2.4048200             -0.0826730
      1.3421000             -0.2573070
      0.7078230             -0.3434210
      0.3603360             -0.0548000
      0.1770770              0.3765310
      0.0836650              0.4797980
Mo    D
      0.0370260              1.0000000
Mo    D
      0.0164000              1.0000000
Mo    F
      2.1810000              1.0000000
Mo    F
      0.7026000              1.0000000
Mo    F
      0.2263000              1.0000000
Mo    F
      0.0792000              1.0000000
Mo    G
      1.2568000              1.0000000
Mo    G
      0.4007000              1.0000000
Mo    G
      0.1525000              1.0000000
Mo    H
      0.8384000              1.0000000
Mo    H
      0.3289000              1.0000000
end


ecp "Mo_aug-cc-pVQZ-PP"
Mo nelec 28
Mo ul
2       1.0000000              0.0000000
Mo S
2      10.09700000           180.07685300
2       4.37567000            24.71592000
Mo P
2       9.12656400            41.22767800
2       8.86322300            82.45267000
2       4.04494800             6.34509200
2       3.86665700            12.45842300
Mo D
2       7.53575400            19.30874400
2       7.27897600            28.97767400
2       2.76320500             3.18951600
2       2.77208500             4.70016900
Mo F
2       6.30663300            -7.17888800
2       6.35644800            -9.74597800
end
basis "Tc_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Tc    S
   7011.0800000              0.0000090
   1046.1000000              0.0000670
    230.4930000              0.0002740
     33.3218000              0.0082370
     20.8105000             -0.0606330
     12.9975000              0.1778160
      4.8305100             -0.4220620
      3.0155200             -0.2693360
      1.3706200              0.5218430
      0.7358360              0.6380050
      0.3788160              0.2160910
      0.1335490              0.0112120
      0.0601560             -0.0003020
Tc    S
   7011.0800000             -0.0000060
   1046.1000000             -0.0000540
    230.4930000             -0.0001390
     33.3218000             -0.0077180
     20.8105000              0.0477700
     12.9975000             -0.1303120
      4.8305100              0.3691480
      3.0155200              0.0873940
      1.3706200             -0.3819580
      0.7358360             -1.4316690
      0.3788160              1.1436500
      0.1335490              1.5516400
      0.0601560             -1.0701580
Tc    S
   7011.0800000             -0.0000110
   1046.1000000             -0.0000760
    230.4930000             -0.0003310
     33.3218000             -0.0077450
     20.8105000              0.0590240
     12.9975000             -0.1882670
      4.8305100              0.5902840
      3.0155200              0.3330380
      1.3706200             -2.0874360
      0.7358360             -0.6503990
      0.3788160              3.7087420
      0.1335490             -2.6700620
      0.0601560              0.0200220
Tc    S
   7011.0800000             -0.0000030
   1046.1000000             -0.0000220
    230.4930000             -0.0000930
     33.3218000             -0.0024160
     20.8105000              0.0183200
     12.9975000             -0.0560010
      4.8305100              0.1511880
      3.0155200              0.0755970
      1.3706200             -0.2027390
      0.7358360             -0.3248550
      0.3788160             -0.1823170
      0.1335490              0.3372970
      0.0601560              0.6378330
Tc    S
   7011.0800000             -0.0000160
   1046.1000000             -0.0001130
    230.4930000             -0.0005110
     33.3218000             -0.0109830
     20.8105000              0.0864930
     12.9975000             -0.2861790
      4.8305100              1.0012380
      3.0155200              0.7225520
      1.3706200             -7.6503270
      0.7358360             10.7993970
      0.3788160             -5.5917980
      0.1335490             -0.4226910
      0.0601560              2.7545010
Tc    S
      0.0269230              1.0000000
Tc    S
      0.0120000              1.0000000
Tc    P
    165.0311000              0.0000940
     10.7957000              0.0509640
      6.7484100             -0.1500490
      3.4824900             -0.1153530
      1.9185300              0.2970100
      1.0018800              0.4901870
      0.5221550              0.3265400
      0.2608820              0.0873840
      0.1212740              0.0060650
      0.0554020              0.0011260
Tc    P
    165.0311000             -0.0000510
     10.7957000             -0.0254430
      6.7484100              0.0778710
      3.4824900              0.0573030
      1.9185300             -0.1772360
      1.0018800             -0.3257380
      0.5221550             -0.1883490
      0.2608820              0.3694040
      0.1212740              0.6276010
      0.0554020              0.2078840
Tc    P
    165.0311000             -0.0002000
     10.7957000             -0.0617730
      6.7484100              0.1884450
      3.4824900              0.4209310
      1.9185300             -1.6231020
      1.0018800             -0.2356560
      0.5221550              2.8630840
      0.2608820             -2.0324030
      0.1212740             -0.4381220
      0.0554020              0.9624810
Tc    P
    165.0311000             -0.0000970
     10.7957000             -0.0448590
      6.7484100              0.1386420
      3.4824900              0.1301660
      1.9185300             -0.4343680
      1.0018800             -0.7982230
      0.5221550              0.5413080
      0.2608820              1.2254840
      0.1212740             -0.5919300
      0.0554020             -0.5926290
Tc    P
    165.0311000             -0.0000310
     10.7957000             -0.0155010
      6.7484100              0.0475240
      3.4824900              0.0326450
      1.9185300             -0.1022890
      1.0018800             -0.1840740
      0.5221550             -0.1346980
      0.2608820              0.1036920
      0.1212740              0.4224280
      0.0554020              0.4828080
Tc    P
      0.0248480              1.0000000
Tc    P
      0.0111000              1.0000000
Tc    D
     71.1813000              0.0001750
     19.5319000              0.0017220
      7.2374300             -0.0138320
      2.6113400              0.0740660
      1.4773400              0.2185740
      0.7880050              0.3134600
      0.4049350              0.3079090
      0.2003640              0.2213540
      0.0949110              0.1051100
Tc    D
     71.1813000              0.0003950
     19.5319000              0.0025090
      7.2374300             -0.0230280
      2.6113400              0.1928110
      1.4773400              0.5425200
      0.7880050              0.1303490
      0.4049350             -0.7811880
      0.2003640             -0.3613460
      0.0949110              0.5512450
Tc    D
     71.1813000             -0.0002340
     19.5319000             -0.0055190
      7.2374300              0.0446410
      2.6113400             -0.3882320
      1.4773400             -0.8042540
      0.7880050              1.1596620
      0.4049350              0.5374260
      0.2003640             -1.3024870
      0.0949110              0.1537280
Tc    D
     71.1813000             -0.0001940
     19.5319000             -0.0017430
      7.2374300              0.0144030
      2.6113400             -0.0844590
      1.4773400             -0.2669030
      0.7880050             -0.3360340
      0.4049350             -0.0315050
      0.2003640              0.3870680
      0.0949110              0.4744620
Tc    D
      0.0419450              1.0000000
Tc    D
      0.0185000              1.0000000
Tc    F
      2.5389000              1.0000000
Tc    F
      0.8280000              1.0000000
Tc    F
      0.2700000              1.0000000
Tc    F
      0.0956000              1.0000000
Tc    G
      1.4683000              1.0000000
Tc    G
      0.4823000              1.0000000
Tc    G
      0.1907000              1.0000000
Tc    H
      0.9932000              1.0000000
Tc    H
      0.4063000              1.0000000
end


ecp "Tc_aug-cc-pVQZ-PP"
Tc nelec 28
Tc ul
2       1.0000000              0.0000000
Tc S
2      10.79936900           195.09130300
2       4.70725700            27.34041300
Tc P
2       9.82669900            45.06081200
2       9.56111500            90.11729500
2       4.37857800             7.07051700
2       4.19090700            14.04801900
Tc D
2       8.33604500            21.65775500
2       8.24453300            32.47195900
2       3.09370700             3.78952500
2       3.16872200             6.05343000
Tc F
2       7.04094000            -7.99562300
2       7.06947300           -10.74569600
end
basis "Ru_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Ru    S
   7269.8900000              0.0000110
   1087.8400000              0.0000780
    241.7870000              0.0003110
     35.4525000              0.0087340
     22.1415000             -0.0636040
     13.8292000              0.1857150
      5.1321300             -0.4544900
      3.1705900             -0.2563420
      1.4948700              0.5330450
      0.8005300              0.6399720
      0.4116380              0.2152730
      0.1424170              0.0112610
      0.0635630             -0.0000950
Ru    S
   7269.8900000             -0.0000070
   1087.8400000             -0.0000650
    241.7870000             -0.0001740
     35.4525000             -0.0083680
     22.1415000              0.0517850
     13.8292000             -0.1417710
      5.1321300              0.4144270
      3.1705900              0.0784730
      1.4948700             -0.4446880
      0.8005300             -1.4550350
      0.4116380              1.2722320
      0.1424170              1.4072450
      0.0635630             -0.9996440
Ru    S
   7269.8900000             -0.0000120
   1087.8400000             -0.0000840
    241.7870000             -0.0003620
     35.4525000             -0.0076580
     22.1415000              0.0584390
     13.8292000             -0.1862370
      5.1321300              0.5749660
      3.1705900              0.4015520
      1.4948700             -2.1997860
      0.8005300             -0.4355220
      0.4116380              3.4276070
      0.1424170             -2.4454790
      0.0635630             -0.1499430
Ru    S
   7269.8900000             -0.0000040
   1087.8400000             -0.0000250
    241.7870000             -0.0001060
     35.4525000             -0.0024970
     22.1415000              0.0188420
     13.8292000             -0.0575810
      5.1321300              0.1604580
      3.1705900              0.0691260
      1.4948700             -0.2039790
      0.8005300             -0.3204980
      0.4116380             -0.1746560
      0.1424170              0.3326960
      0.0635630              0.6303210
Ru    S
   7269.8900000             -0.0000160
   1087.8400000             -0.0001810
    241.7870000             -0.0003320
     35.4525000             -0.0254290
     22.1415000              0.1443970
     13.8292000             -0.3836440
      5.1321300              1.3902860
      3.1705900              0.1271540
      1.4948700             -6.8551520
      0.8005300              9.6961050
      0.4116380             -4.7399940
      0.1424170             -0.9214660
      0.0635630              3.0543570
Ru    S
      0.0282960              1.0000000
Ru    S
      0.0126000              1.0000000
Ru    P
    174.3070000              0.0001030
     11.5040000              0.0539940
      7.1917600             -0.1610120
      3.5749800             -0.1290380
      2.1307800              0.3147630
      1.0892200              0.5041410
      0.5586370              0.3252710
      0.2704770              0.0787020
      0.1238960              0.0037630
      0.0558230              0.0012860
Ru    P
    174.3070000             -0.0000610
     11.5040000             -0.0287850
      7.1917600              0.0893050
      3.5749800              0.0707170
      2.1307800             -0.2047470
      1.0892200             -0.3715110
      0.5586370             -0.1436350
      0.2704770              0.4622210
      0.1238960              0.5855810
      0.0558230              0.1507490
Ru    P
    174.3070000             -0.0002500
     11.5040000             -0.0629920
      7.1917600              0.1916210
      3.5749800              0.6528290
      2.1307800             -2.1533740
      1.0892200              0.4094420
      0.5586370              2.4570950
      0.2704770             -2.2868480
      0.1238960              0.0777690
      0.0558230              0.7656040
Ru    P
    174.3070000              0.0001120
     11.5040000              0.0492620
      7.1917600             -0.1538200
      3.5749800             -0.1731520
      2.1307800              0.5309750
      1.0892200              0.8176260
      0.5586370             -0.7867320
      0.2704770             -1.0474860
      0.1238960              0.7549080
      0.0558230              0.4632510
Ru    P
    174.3070000             -0.0000330
     11.5040000             -0.0157130
      7.1917600              0.0487720
      3.5749800              0.0351930
      2.1307800             -0.1032230
      1.0892200             -0.1811150
      0.5586370             -0.1243880
      0.2704770              0.1120280
      0.1238960              0.4225110
      0.0558230              0.4772310
Ru    P
      0.0248420              1.0000000
Ru    P
      0.0111000              1.0000000
Ru    D
     75.3751000              0.0001800
     19.8901000              0.0020840
      7.8792400             -0.0186710
      2.9083400              0.0780540
      1.6388300              0.2263280
      0.8757300              0.3171000
      0.4504830              0.3050360
      0.2227700              0.2151500
      0.1053420              0.0997580
Ru    D
     75.3751000             -0.0003550
     19.8901000             -0.0031930
      7.8792400              0.0319560
      2.9083400             -0.1855990
      1.6388300             -0.5831850
      0.8757300             -0.0727660
      0.4504830              0.7987070
      0.2227700              0.3016360
      0.1053420             -0.5409680
Ru    D
     75.3751000             -0.0001820
     19.8901000             -0.0072830
      7.8792400              0.0616630
      2.9083400             -0.4441680
      1.6388300             -0.7998390
      0.8757300              1.3061620
      0.4504830              0.3470880
      0.2227700             -1.2223020
      0.1053420              0.1744000
Ru    D
     75.3751000             -0.0002030
     19.8901000             -0.0020860
      7.8792400              0.0194280
      2.9083400             -0.0871060
      1.6388300             -0.2864130
      0.8757300             -0.3319080
      0.4504830             -0.0021210
      0.2227700              0.4023550
      0.1053420              0.4543320
Ru    D
      0.0464550              1.0000000
Ru    D
      0.0205000              1.0000000
Ru    F
      2.8980000              1.0000000
Ru    F
      0.9588000              1.0000000
Ru    F
      0.3172000              1.0000000
Ru    F
      0.1138000              1.0000000
Ru    G
      1.7100000              1.0000000
Ru    G
      0.5778000              1.0000000
Ru    G
      0.2370000              1.0000000
Ru    H
      1.1646000              1.0000000
Ru    H
      0.4964000              1.0000000
end


ecp "Ru_aug-cc-pVQZ-PP"
Ru nelec 28
Ru ul
2       1.0000000              0.0000000
Ru S
2      11.50059000           209.78649300
2       5.06857500            30.21430700
Ru P
2      10.53263400            48.75124400
2      10.19201000            97.49652900
2       4.73489200             7.86018800
2       4.50906500            15.32975100
Ru D
2       8.87797700            26.96750600
2       8.76612200            40.43230300
2       3.17019600             3.34075800
2       3.22885100             5.25635200
Ru F
2       7.82024900            -8.84752500
2       7.83964700           -11.83551800
end
basis "Rh_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Rh    S
   7374.2200000              0.0000130
   1114.7200000              0.0000920
    249.9380000              0.0003570
     37.5315000              0.0091740
     23.4385000             -0.0666920
     14.6379000              0.1956740
      5.5542100             -0.4574820
      3.4224200             -0.2746970
      1.6492800              0.5224540
      0.8832260              0.6524920
      0.4519700              0.2257080
      0.1530060              0.0117950
      0.0678490             -0.0001350
Rh    S
   7374.2200000             -0.0000090
   1114.7200000             -0.0000760
    249.9380000             -0.0002050
     37.5315000             -0.0086430
     23.4385000              0.0537070
     14.6379000             -0.1483390
      5.5542100              0.4122880
      3.4224200              0.1007430
      1.6492800             -0.4427320
      0.8832260             -1.4323570
      0.4519700              1.2199820
      0.1530060              1.3428560
      0.0678490             -0.8361540
Rh    S
   7374.2200000             -0.0000140
   1114.7200000             -0.0000950
    249.9380000             -0.0003820
     37.5315000             -0.0080940
     23.4385000              0.0598120
     14.6379000             -0.1876680
      5.5542100              0.5255080
      3.4224200              0.4667230
      1.6492800             -2.0232050
      0.8832260             -0.6914780
      0.4519700              3.3320100
      0.1530060             -1.9922090
      0.0678490             -0.6067250
Rh    S
   7374.2200000             -0.0000040
   1114.7200000             -0.0000290
    249.9380000             -0.0001190
     37.5315000             -0.0025760
     23.4385000              0.0194110
     14.6379000             -0.0596780
      5.5542100              0.1589680
      3.4224200              0.0738260
      1.6492800             -0.1968910
      0.8832260             -0.3141660
      0.4519700             -0.1768790
      0.1530060              0.3157110
      0.0678490              0.6247220
Rh    S
   7374.2200000             -0.0000200
   1114.7200000             -0.0002080
    249.9380000             -0.0003950
     37.5315000             -0.0264950
     23.4385000              0.1507880
     14.6379000             -0.4024970
      5.5542100              1.3689580
      3.4224200              0.2373890
      1.6492800             -6.6015610
      0.8832260              8.6166140
      0.4519700             -3.5310110
      0.1530060             -1.7537080
      0.0678490              3.5259850
Rh    S
      0.0299320              1.0000000
Rh    S
      0.0132000              1.0000000
Rh    P
    186.8620000              0.0001090
     12.3059000              0.0560310
      7.6935800             -0.1675940
      3.7795600             -0.1363730
      2.3232600              0.3251810
      1.1847300              0.5055390
      0.6092370              0.3232040
      0.2968270              0.0788210
      0.1372710              0.0040650
      0.0621260              0.0012500
Rh    P
    186.8620000             -0.0000680
     12.3059000             -0.0314700
      7.6935800              0.0979240
      3.7795600              0.0812320
      2.3232600             -0.2287880
      1.1847300             -0.4007930
      0.6092370             -0.1097740
      0.2968270              0.4791740
      0.1372710              0.5581190
      0.0621260              0.1517420
Rh    P
    186.8620000              0.0002540
     12.3059000              0.0713490
      7.6935800             -0.2177380
      3.7795600             -0.7639570
      2.3232600              2.4866360
      1.1847300             -0.8314040
      0.6092370             -2.1695430
      0.2968270              2.2490950
      0.1372710             -0.1275420
      0.0621260             -0.7284670
Rh    P
    186.8620000              0.0001220
     12.3059000              0.0521280
      7.6935800             -0.1624920
      3.7795600             -0.2125080
      2.3232600              0.6239090
      1.1847300              0.7831600
      0.6092370             -0.8575390
      0.2968270             -0.9666410
      0.1372710              0.7421150
      0.0621260              0.4634940
Rh    P
    186.8620000             -0.0000350
     12.3059000             -0.0167420
      7.6935800              0.0520850
      3.7795600              0.0385720
      2.3232600             -0.1095340
      1.1847300             -0.1882860
      0.6092370             -0.1245600
      0.2968270              0.1171100
      0.1372710              0.4230670
      0.0621260              0.4736850
Rh    P
      0.0276060              1.0000000
Rh    P
      0.0123000              1.0000000
Rh    D
     80.6204000              0.0002370
     22.1259000              0.0022370
      7.9583400             -0.0176500
      3.1956900              0.0788370
      1.8113700              0.2317500
      0.9713830              0.3192230
      0.5017970              0.3020620
      0.2490680              0.2104350
      0.1179700              0.0966100
Rh    D
     80.6204000             -0.0002410
     22.1259000             -0.0084470
      7.9583400              0.0698380
      3.1956900             -0.5173290
      1.8113700             -0.7709280
      0.9713830              1.4511960
      0.5017970              0.1698730
      0.2490680             -1.1898870
      0.1179700              0.2468430
Rh    D
     80.6204000             -0.0004280
     22.1259000             -0.0036360
      7.9583400              0.0308490
      3.1956900             -0.1829010
      1.8113700             -0.6144640
      0.9713830             -0.0158290
      0.5017970              0.8110440
      0.2490680              0.2541130
      0.1179700             -0.5519210
Rh    D
     80.6204000             -0.0002760
     22.1259000             -0.0023470
      7.9583400              0.0190780
      3.1956900             -0.0936260
      1.8113700             -0.3085340
      0.9713830             -0.3262390
      0.5017970              0.0310980
      0.2490680              0.4099490
      0.1179700              0.4368930
Rh    D
      0.0519500              1.0000000
Rh    D
      0.0229000              1.0000000
Rh    F
      3.3131000              1.0000000
Rh    F
      1.1058000              1.0000000
Rh    F
      0.3691000              1.0000000
Rh    F
      0.1335000              1.0000000
Rh    G
      1.9565000              1.0000000
Rh    G
      0.6740000              1.0000000
Rh    G
      0.2836000              1.0000000
Rh    H
      1.3436000              1.0000000
Rh    H
      0.5929000              1.0000000
end


ecp "Rh_aug-cc-pVQZ-PP"
Rh nelec 28
Rh ul
2       1.0000000              0.0000000
Rh S
2      12.19481600           225.31205400
2       5.40513700            32.44158200
Rh P
2      11.28075500            52.87282600
2      10.92724800           105.74552600
2       5.09011700             8.61934400
2       4.85183200            16.97345900
Rh D
2       9.13633700            25.10850100
2       8.96480800            37.69573100
2       3.64361200             4.20258400
2       3.63600700             6.29279000
Rh F
2       8.61622800            -9.67356800
2       8.62943500           -12.89984700
end
basis "Pd_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Pd    S
   7844.8900000              0.0000150
   1169.5300000              0.0001070
    259.6440000              0.0004120
     39.2211000              0.0098640
     24.4934000             -0.0719220
     15.2969000              0.2128330
      6.0389600             -0.4542200
      3.7622800             -0.2996210
      1.8071000              0.5046120
      0.9743050              0.6622770
      0.4972030              0.2406810
      0.1620200              0.0126460
      0.0714600             -0.0004720
Pd    S
   7844.8900000             -0.0000100
   1169.5300000             -0.0000840
    259.6440000             -0.0002300
     39.2211000             -0.0090740
     24.4934000              0.0563390
     15.2969000             -0.1563130
      6.0389600              0.3943670
      3.7622800              0.1184910
      1.8071000             -0.3911140
      0.9743050             -1.3967980
      0.4972030              1.1011240
      0.1620200              1.3128540
      0.0714600             -0.6576300
Pd    S
   7844.8900000             -0.0000050
   1169.5300000             -0.0000330
    259.6440000             -0.0001350
     39.2211000             -0.0027160
     24.4934000              0.0205170
     15.2969000             -0.0636890
      6.0389600              0.1551180
      3.7622800              0.0800520
      1.8071000             -0.1865700
      0.9743050             -0.3054990
      0.4972030             -0.1813090
      0.1620200              0.3039740
      0.0714600              0.6177640
Pd    S
   7844.8900000              0.0000020
   1169.5300000              0.0000150
    259.6440000              0.0000580
     39.2211000              0.0012900
     24.4934000             -0.0092020
     15.2969000              0.0283700
      6.0389600             -0.0690030
      3.7622800             -0.0717590
      1.8071000              0.2549580
      0.9743050              0.1451930
      0.4972030             -0.4647570
      0.1620200              0.2244370
      0.0714600              0.1291750
Pd    S
   7844.8900000             -0.0000150
   1169.5300000             -0.0001090
    259.6440000             -0.0004080
     39.2211000             -0.0090780
     24.4934000              0.0648030
     15.2969000             -0.1999130
      6.0389600              0.4866890
      3.7622800              0.5061480
      1.8071000             -1.8058520
      0.9743050             -1.0058890
      0.4972030              3.2670160
      0.1620200             -1.5764190
      0.0714600             -0.9382990
Pd    S
      0.0313100              1.0000000
Pd    S
      0.0137000              1.0000000
Pd    P
     98.8243000              0.0003180
     27.9859000             -0.0046710
     17.4873000              0.0292410
      6.7863800             -0.1992820
      1.9878800              0.4101390
      1.0657300              0.4471440
      0.5838290              0.2362210
      0.3146360              0.0624690
      0.1357370              0.0060750
      0.0602770             -0.0000850
Pd    P
     98.8243000             -0.0001660
     27.9859000              0.0022660
     17.4873000             -0.0161180
      6.7863800              0.1219530
      1.9878800             -0.3403790
      1.0657300             -0.3281810
      0.5838290             -0.0330520
      0.3146360              0.5487950
      0.1357370              0.5332220
      0.0602770              0.0994340
Pd    P
     98.8243000              0.0000090
     27.9859000             -0.0013240
     17.4873000              0.0372040
      6.7863800             -0.3882460
      1.9878800              2.6384130
      1.0657300             -2.7457290
      0.5838290             -0.6384020
      0.3146360              1.9045610
      0.1357370             -0.1954810
      0.0602770             -0.6798620
Pd    P
     98.8243000              0.0004190
     27.9859000             -0.0058840
     17.4873000              0.0317000
      6.7863800             -0.2240400
      1.9878800              0.8656960
      1.0657300              0.3452800
      0.5838290             -0.9931720
      0.3146360             -0.6775520
      0.1357370              0.7731840
      0.0602770              0.3765310
Pd    P
     98.8243000             -0.0000510
     27.9859000              0.0006780
     17.4873000             -0.0066790
      6.7863800              0.0544150
      1.9878800             -0.1382020
      1.0657300             -0.1410000
      0.5838290             -0.1010710
      0.3146360              0.1265930
      0.1357370              0.4211200
      0.0602770              0.4722370
Pd    P
      0.0265400              1.0000000
Pd    P
      0.0117000              1.0000000
Pd    D
     78.3406000              0.0003190
     21.0235000              0.0031690
      7.5187300             -0.0301280
      3.6893300              0.0820580
      2.0193400              0.2405330
      1.0717600              0.3254140
      0.5516620              0.3009480
      0.2739330              0.2050090
      0.1301110              0.0921770
Pd    D
     78.3406000             -0.0004130
     21.0235000             -0.0116470
      7.5187300              0.1255530
      3.6893300             -0.5684920
      2.0193400             -0.7972550
      1.0717600              1.5702270
      0.5516620              0.0164980
      0.2739330             -1.1631360
      0.1301110              0.3227120
Pd    D
     78.3406000             -0.0005710
     21.0235000             -0.0049650
      7.5187300              0.0523140
      3.6893300             -0.1757260
      2.0193400             -0.6558300
      1.0717600              0.0297190
      0.5516620              0.8321610
      0.2739330              0.1960240
      0.1301110             -0.5651970
Pd    D
     78.3406000             -0.0003900
     21.0235000             -0.0033600
      7.5187300              0.0334560
      3.6893300             -0.0998880
      2.0193400             -0.3344540
      1.0717600             -0.3267360
      0.5516620              0.0663700
      0.2739330              0.4205140
      0.1301110              0.4170070
Pd    D
      0.0574730              1.0000000
Pd    D
      0.0254000              1.0000000
Pd    F
      3.7196000              1.0000000
Pd    F
      1.2537000              1.0000000
Pd    F
      0.4226000              1.0000000
Pd    F
      0.1540000              1.0000000
Pd    G
      2.2230000              1.0000000
Pd    G
      0.7801000              1.0000000
Pd    G
      0.3364000              1.0000000
Pd    H
      1.5307000              1.0000000
Pd    H
      0.6971000              1.0000000
end


ecp "Pd_aug-cc-pVQZ-PP"
Pd nelec 28
Pd ul
2       1.0000000              0.0000000
Pd S
2      12.79882500           240.26278900
2       5.80052800            34.72996100
Pd P
2      11.87469700            56.74692900
2      11.47433500           113.44441700
2       5.51599900             9.34563900
2       5.24804300            18.34544700
Pd D
2       8.50221200            28.59555400
2       7.98332400            43.45392100
2       3.10762800             1.85228600
2       2.47673400             1.40676500
Pd F
2       9.67957100           -10.98725500
2       9.69134900           -14.62619000
end
basis "Ag_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Ag    S
   8123.1400000              0.0000150
   1213.3500000              0.0001100
    268.3390000              0.0004200
     37.7949000              0.0131810
     23.5569000             -0.1045750
     14.6887000              0.3282440
      6.8550100             -0.5360540
      4.1501000             -0.3312650
      1.9670800              0.5220930
      1.0555800              0.6769540
      0.5356910              0.2298530
      0.1714340              0.0099980
      0.0751230              0.0000040
Ag    S
   8123.1400000             -0.0000090
   1213.3500000             -0.0000750
    268.3390000             -0.0002150
     37.7949000             -0.0098780
     23.5569000              0.0689300
     14.6887000             -0.2095320
      6.8550100              0.4003210
      4.1501000              0.1121400
      1.9670800             -0.3203310
      1.0555800             -1.2009440
      0.5356910              0.7920340
      0.1714340              1.3257180
      0.0751230             -0.3968510
Ag    S
   8123.1400000             -0.0000050
   1213.3500000             -0.0000320
    268.3390000             -0.0001350
     37.7949000             -0.0033140
     23.5569000              0.0279050
     14.6887000             -0.0929070
      6.8550100              0.1697180
      4.1501000              0.0874880
      1.9670800             -0.1802730
      1.0555800             -0.2987180
      0.5356910             -0.1766820
      0.1714340              0.2949860
      0.0751230              0.6098960
Ag    S
   8123.1400000             -0.0000160
   1213.3500000             -0.0001110
    268.3390000             -0.0004430
     37.7949000             -0.0111380
     23.5569000              0.0911750
     14.6887000             -0.3069920
      6.8550100              0.5628120
      4.1501000              0.5281440
      1.9670800             -1.6646220
      1.0555800             -1.2981790
      0.5356910              3.2811190
      0.1714340             -1.1821200
      0.0751230             -1.2688480
Ag    S
   8123.1400000             -0.0000260
   1213.3500000             -0.0001440
    268.3390000             -0.0008240
     37.7949000             -0.0083010
     23.5569000              0.1039930
     14.6887000             -0.4235890
      6.8550100              0.8799960
      4.1501000              1.1771790
      1.9670800             -6.5454940
      1.0555800              6.9751850
      0.5356910             -1.6693400
      0.1714340             -2.9472570
      0.0751230              4.1809470
Ag    S
      0.0327140              1.0000000
Ag    S
      0.0142000              1.0000000
Ag    P
     99.5339000              0.0002930
     24.3926000             -0.0086430
     15.2691000              0.0626310
      7.3895000             -0.2546790
      2.1891400              0.4153370
      1.1641300              0.4712950
      0.6136600              0.2399810
      0.3066080              0.0459130
      0.1363460              0.0026410
      0.0609370              0.0004260
Ag    P
     99.5339000             -0.0001390
     24.3926000              0.0039750
     15.2691000             -0.0321780
      7.3895000              0.1419020
      2.1891400             -0.3013970
      1.1641300             -0.3496070
      0.6136600              0.0078870
      0.3066080              0.5448030
      0.1363460              0.5057240
      0.0609370              0.0982270
Ag    P
     99.5339000             -0.0003560
     24.3926000              0.0094120
     15.2691000             -0.0644850
      7.3895000              0.2789050
      2.1891400             -0.8354180
      1.1641300             -0.4395730
      0.6136600              1.1479170
      0.3066080              0.5663380
      0.1363460             -0.8183880
      0.0609370             -0.3034240
Ag    P
     99.5339000             -0.0000650
     24.3926000             -0.0044780
     15.2691000              0.0834410
      7.3895000             -0.4753380
      2.1891400              2.5592720
      1.1641300             -2.4904940
      0.6136600             -0.6965260
      0.3066080              1.9699180
      0.1363460             -0.4364670
      0.0609370             -0.5794010
Ag    P
     99.5339000             -0.0000460
     24.3926000              0.0014650
     15.2691000             -0.0143630
      7.3895000              0.0661260
      2.1891400             -0.1305340
      1.1641300             -0.1506930
      0.6136600             -0.0888000
      0.3066080              0.1440160
      0.1363460              0.4270630
      0.0609370              0.4565880
Ag    P
      0.0269680              1.0000000
Ag    P
      0.0119000              1.0000000
Ag    D
     94.2866000              0.0002750
     26.0504000              0.0024600
      8.5332100             -0.0240320
      4.1393000              0.0638430
      2.3676000              0.2247680
      1.2934300              0.3195440
      0.6854690              0.3060530
      0.3511500              0.2131570
      0.1722770              0.0957390
Ag    D
     94.2866000             -0.0002070
     26.0504000             -0.0112610
      8.5332100              0.1297190
      4.1393000             -0.6288980
      2.3676000             -0.8758070
      1.2934300              1.8842660
      0.6854690             -0.2016960
      0.3511500             -1.2470160
      0.1722770              0.5101280
Ag    D
     94.2866000             -0.0004640
     26.0504000             -0.0043970
      8.5332100              0.0475130
      4.1393000             -0.1523550
      2.3676000             -0.7265610
      1.2934300              0.0858510
      0.6854690              0.9312950
      0.3511500              0.0992390
      0.1722770             -0.6326340
Ag    D
     94.2866000             -0.0003860
     26.0504000             -0.0030490
      8.5332100              0.0312650
      4.1393000             -0.0929530
      2.3676000             -0.3825950
      1.2934300             -0.3670700
      0.6854690              0.1100820
      0.3511500              0.4598890
      0.1722770              0.3715490
Ag    D
      0.0788950              1.0000000
Ag    D
      0.0361000              1.0000000
Ag    F
      4.1942000              1.0000000
Ag    F
      1.4253000              1.0000000
Ag    F
      0.4844000              1.0000000
Ag    F
      0.1792000              1.0000000
Ag    G
      2.5305000              1.0000000
Ag    G
      0.9067000              1.0000000
Ag    G
      0.4021000              1.0000000
Ag    H
      1.7423000              1.0000000
Ag    H
      0.8207000              1.0000000
end


ecp "Ag_aug-cc-pVQZ-PP"
Ag nelec 28
Ag ul
2       1.0000000              0.0000000
Ag S
2      12.5677140            255.0547710
2       6.9976620             36.9833930
Ag P
2      11.3164960             60.7157050
2      10.9580630            121.4438890
2       7.1114000             10.1718660
2       6.7733190             20.4865640
Ag D
2       8.9284370             29.5049380
2      11.1025670             44.0187360
2       5.5432120              5.3683330
2       3.9288350              7.4083750
Ag F
2      11.0129130            -12.6234030
2      11.0198980            -16.7643270
end
basis "Cd_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Cd    S
   8793.0000000              0.0000180
   1304.3500000              0.0001320
    286.9300000              0.0005050
     40.9458000              0.0135020
     25.4342000             -0.1022910
     15.8264000              0.3144790
      7.0915300             -0.5633230
      4.4135500             -0.2766280
      1.9778500              0.5888700
      1.0595900              0.6409640
      0.5428770              0.1862320
      0.1790010              0.0058780
      0.0775800             -0.0011090
Cd    S
   8793.0000000              0.0000140
   1304.3500000              0.0001180
    286.9300000              0.0003700
     40.9458000              0.0129780
     25.4342000             -0.0880930
     15.8264000              0.2653300
      7.0915300             -0.5610540
      4.4135500             -0.1382420
      1.9778500              0.7673490
      1.0595900              1.3726410
      0.5428770             -1.6006730
      0.1790010             -1.0887970
      0.0775800              1.0119630
Cd    S
   8793.0000000              0.0000220
   1304.3500000              0.0001240
    286.9300000              0.0007350
     40.9458000              0.0049080
     25.4342000             -0.0671910
     15.8264000              0.2753480
      7.0915300             -0.5469830
      4.4135500             -0.7971070
      1.9778500              3.3339810
      1.0595900             -1.1322300
      0.5428770             -2.6764780
      0.1790010              3.0276260
      0.0775800             -0.9754520
Cd    S
   8793.0000000             -0.0000250
   1304.3500000             -0.0005180
    286.9300000              0.0001440
     40.9458000             -0.1004100
     25.4342000              0.5137630
     15.8264000             -1.2429870
      7.0915300              3.4112760
      4.4135500             -2.1883730
      1.9778500             -6.1974000
      1.0595900             11.4249990
      0.5428770             -7.5722620
      0.1790010              2.0448040
      0.0775800              0.4634670
Cd    S
   8793.0000000             -0.0000060
   1304.3500000             -0.0000390
    286.9300000             -0.0001620
     40.9458000             -0.0035000
     25.4342000              0.0277310
     15.8264000             -0.0900690
      7.0915300              0.1821160
      4.4135500              0.0677900
      1.9778500             -0.2051570
      1.0595900             -0.3064560
      0.5428770             -0.1475430
      0.1790010              0.3470450
      0.0775800              0.6136400
Cd    S
      0.0336320              1.0000000
Cd    S
      0.0146000              1.0000000
Cd    P
    120.1895000              0.0002880
     27.9530000             -0.0060500
     17.5012000              0.0453130
      7.8216000             -0.2309620
      2.3231500              0.4229230
      1.2310900              0.4720020
      0.6486230              0.2302990
      0.3251940              0.0414230
      0.1425240              0.0024440
      0.0630880              0.0003630
Cd    P
    120.1895000             -0.0001300
     27.9530000              0.0025440
     17.5012000             -0.0212710
      7.8216000              0.1174690
      2.3231500             -0.2756440
      1.2310900             -0.3062620
      0.6486230             -0.0323190
      0.3251940              0.5011630
      0.1425240              0.5490480
      0.0630880              0.1145660
Cd    P
    120.1895000             -0.0003210
     27.9530000              0.0066800
     17.5012000             -0.0465340
      7.8216000              0.2512720
      2.3231500             -0.8207010
      1.2310900             -0.4365830
      0.6486230              1.0883990
      0.3251940              0.6322200
      0.1425240             -0.8039930
      0.0630880             -0.3005600
Cd    P
    120.1895000             -0.0003640
     27.9530000              0.0052480
     17.5012000              0.0417290
      7.8216000             -0.4067060
      2.3231500              2.4451880
      1.2310900             -2.3362140
      0.6486230             -0.8066910
      0.3251940              1.9782120
      0.1425240             -0.3944950
      0.0630880             -0.5958600
Cd    P
    120.1895000             -0.0000460
     27.9530000              0.0008440
     17.5012000             -0.0098170
      7.8216000              0.0582890
      2.3231500             -0.1301770
      1.2310900             -0.1415740
      0.6486230             -0.0857170
      0.3251940              0.1398650
      0.1425240              0.4210830
      0.0630880              0.4603340
Cd    P
      0.0276800              1.0000000
Cd    P
      0.0121000              1.0000000
Cd    D
    105.3300000              0.0002970
     29.3090000              0.0025980
      9.5323900             -0.0221920
      4.7796100              0.0592660
      2.6613300              0.2292930
      1.4457400              0.3280280
      0.7683300              0.3078190
      0.3985390              0.2047850
      0.1999000              0.0855270
Cd    D
    105.3300000              0.0001290
     29.3090000              0.0120660
      9.5323900             -0.1289060
      4.7796100              0.5781290
      2.6613300              0.9086400
      1.4457400             -1.9362210
      0.7683300              0.2848470
      0.3985390              1.3005940
      0.1999000             -0.6077290
Cd    D
    105.3300000             -0.0004580
     29.3090000             -0.0035730
      9.5323900              0.0319050
      4.7796100             -0.0955770
      2.6613300             -0.4517700
      1.4457400             -0.3712080
      0.7683300              0.2107970
      0.3985390              0.4842170
      0.1999000              0.3019970
Cd    D
    105.3300000             -0.0004410
     29.3090000             -0.0049140
      9.5323900              0.0469010
      4.7796100             -0.1432230
      2.6613300             -0.7734170
      1.4457400              0.2242430
      0.7683300              0.9456240
      0.3985390             -0.0343390
      0.1999000             -0.6751870
Cd    D
      0.0942680              1.0000000
Cd    D
      0.0445000              1.0000000
Cd    F
      4.7663000              1.0000000
Cd    F
      1.6224000              1.0000000
Cd    F
      0.5523000              1.0000000
Cd    F
      0.2072000              1.0000000
Cd    G
      2.8616000              1.0000000
Cd    G
      1.0371000              1.0000000
Cd    G
      0.4694000              1.0000000
Cd    H
      1.9783000              1.0000000
Cd    H
      0.9571000              1.0000000
end


ecp "Cd_aug-cc-pVQZ-PP"
Cd nelec 28
Cd ul
2       1.0000000              0.0000000
Cd S
2      13.3551760            270.0394480
2       7.3083780             38.8777660
Cd P
2      12.6597280             64.6074700
2      12.2896390            129.2194450
2       6.7861760             10.6225580
2       6.4007430             21.2650460
Cd D
2      11.1617220             31.6639650
2      11.2196150             47.4892160
2       4.5377330              5.1862000
2       4.3357270              7.5660630
Cd F
2      11.4789860            -12.6327850
2      11.4870270            -16.7601710
end
basis "In_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,13d,3f,2g) -> [7s,7p,5d,3f,2g]
In    S
   8931.8400000             -0.0000070
   1352.2200000             -0.0000440
    303.3930000             -0.0001780
     45.1229000             -0.0032870
     28.1822000              0.0262960
     17.6048000             -0.0836470
      6.9405800              0.2330430
      4.3337700              0.0306310
      1.9868400             -0.2707260
      1.0430600             -0.3673450
In    S
   8931.8400000              0.0000190
   1352.2200000              0.0001310
    303.3930000              0.0004780
     45.1229000              0.0117080
     28.1822000             -0.0873300
     17.6048000              0.2595770
      6.9405800             -0.6284710
      4.3337700             -0.1587180
      1.9868400              0.6744040
      1.0430600              0.6065590
In    S
      0.5292520              1.0000000
In    S
      0.2190990              1.0000000
In    S
      0.0980430              1.0000000
In    S
      0.0431440              1.0000000
In    S
      0.0162000              1.0000000
In    P
    129.2330000              0.0002790
     29.6284000             -0.0061710
     18.5211000              0.0469120
      8.2853600             -0.2399040
      2.4993900              0.4298110
      1.3221600              0.4861010
      0.6887070              0.2220370
In    P
    129.2330000             -0.0000360
     29.6284000              0.0006980
     18.5211000             -0.0088060
      8.2853600              0.0529800
      2.4993900             -0.1153050
      1.3221600             -0.1233450
      0.6887070             -0.0806820
In    P
      0.3340160              1.0000000
In    P
      0.1425610              1.0000000
In    P
      0.0614610              1.0000000
In    P
      0.0264010              1.0000000
In    P
      0.0090000              1.0000000
In    D
    295.4920000              0.0000410
     89.4368000              0.0003470
     31.9940000              0.0022300
     12.3422000             -0.0147000
      5.5903300              0.0257070
      3.4772900              0.1634450
      2.0284500              0.2873660
      1.1472200              0.3176730
      0.6305350              0.2485850
In    D
      0.3346090              1.0000000
In    D
      0.1684080              1.0000000
In    D
      0.0692000              1.0000000
In    D
      0.0244000              1.0000000
In    F
      0.3921000              1.0000000
In    F
      0.1560000              1.0000000
In    F
      0.0581000              1.0000000
In    G
      0.3419000              1.0000000
In    G
      0.1419000              1.0000000
end


ecp "In_aug-cc-pVQZ-PP"
In nelec 28
In ul
2       1.0000000              0.0000000
In S
2      15.3928220            281.1223500
2       8.0558640             61.9014700
In P
2      13.9286720             67.4621540
2      13.3472340            134.9492500
2       7.6141320             14.7461400
2       7.3183650             29.6392620
In D
2      14.0347150             35.4932540
2      14.5116160             53.1787730
2       5.5505500              9.1772810
2       5.0594150             12.3924100
In F
2      12.5390560            -13.7280780
2      12.5525610            -18.2068660
end
basis "Sn_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,13d,3f,2g) -> [7s,7p,5d,3f,2g]
Sn    S
  11606.9000000             -0.0000110
   1754.8000000             -0.0000800
    397.1780000             -0.0003300
     90.2990000             -0.0008620
     31.4890000              0.0135950
     19.6685000             -0.0591970
      7.0675900              0.2389570
      4.4149000              0.0283770
      2.1635600             -0.2901640
      1.1428000             -0.4238590
Sn    S
  11606.9000000              0.0000290
   1754.8000000              0.0002060
    397.1780000              0.0008070
     90.2990000              0.0024710
     31.4890000             -0.0400250
     19.6685000              0.1631520
      7.0675900             -0.5569830
      4.4149000             -0.1699320
      2.1635600              0.6510280
      1.1428000              0.6316850
Sn    S
      0.5795400              1.0000000
Sn    S
      0.2607870              1.0000000
Sn    S
      0.1188950              1.0000000
Sn    S
      0.0531420              1.0000000
Sn    S
      0.0218000              1.0000000
Sn    P
    195.4950000              0.0002580
     18.2563000              0.0443410
     11.4094000             -0.1091420
      6.9056700             -0.1386060
      2.9820600              0.3437430
      1.6084300              0.5182710
      0.8317670              0.2787060
Sn    P
    195.4950000             -0.0000730
     18.2563000             -0.0126360
     11.4094000              0.0337390
      6.9056700              0.0332420
      2.9820600             -0.1107500
      1.6084300             -0.1631790
      0.8317670             -0.1074610
Sn    P
      0.3937310              1.0000000
Sn    P
      0.1818010              1.0000000
Sn    P
      0.0818500              1.0000000
Sn    P
      0.0359930              1.0000000
Sn    P
      0.0145000              1.0000000
Sn    D
    308.5020000              0.0000530
     93.6846000              0.0004410
     34.2925000              0.0025780
     13.7172000             -0.0126510
      6.4494700              0.0267690
      3.8827200              0.1591330
      2.2913500              0.2867000
      1.3112700              0.3230030
      0.7302100              0.2475480
Sn    D
      0.3944110              1.0000000
Sn    D
      0.2031800              1.0000000
Sn    D
      0.0866000              1.0000000
Sn    D
      0.0336000              1.0000000
Sn    F
      0.4315000              1.0000000
Sn    F
      0.1772000              1.0000000
Sn    F
      0.0730000              1.0000000
Sn    G
      0.3774000              1.0000000
Sn    G
      0.1720000              1.0000000
end


ecp "Sn_aug-cc-pVQZ-PP"
Sn nelec 28
Sn ul
2       1.0000000              0.0000000
Sn S
2      17.4204140            279.9886820
2       7.6311550             62.3778100
Sn P
2      16.1310240             66.1625230
2      15.6280770            132.1743960
2       7.3256080             16.3394170
2       6.9425190             32.4889590
Sn D
2      15.5149760             36.3874410
2      15.1881600             54.5078410
2       5.4560240              8.6968230
2       5.3631050             12.8402080
Sn F
2      12.2823480            -12.5763330
2      12.2721500            -16.5959440
end
basis "Sb_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,13d,3f,2g) -> [7s,7p,5d,3f,2g]
Sb    S
  12338.8000000             -0.0000160
   1854.7000000             -0.0001160
    418.4430000             -0.0004800
     99.3430000             -0.0010850
     28.5958000              0.0218040
     17.8648000             -0.1080070
      8.4571400              0.2436460
      5.2841200              0.0936930
      2.3201200             -0.3259720
      1.2105100             -0.4822490
Sb    S
  12338.8000000              0.0000380
   1854.7000000              0.0002780
    418.4430000              0.0010970
     99.3430000              0.0028230
     28.5958000             -0.0606100
     17.8648000              0.2803340
      8.4571400             -0.5477250
      5.2841200             -0.3029640
      2.3201200              0.6807890
      1.2105100              0.6523790
Sb    S
      0.5704940              1.0000000
Sb    S
      0.3039500              1.0000000
Sb    S
      0.1393180              1.0000000
Sb    S
      0.0631980              1.0000000
Sb    S
      0.0260000              1.0000000
Sb    P
    162.8930000              0.0003750
     30.3996000             -0.0047980
     19.0004000              0.0547310
      9.3225600             -0.2552840
      3.0166800              0.3453770
      1.8621900              0.4048330
      1.1033100              0.3259220
Sb    P
    162.8930000             -0.0000930
     30.3996000              0.0004970
     19.0004000             -0.0137080
      9.3225600              0.0753300
      3.0166800             -0.1337400
      1.8621900             -0.1182270
      1.1033100             -0.1708200
Sb    P
      0.5872790              1.0000000
Sb    P
      0.2512180              1.0000000
Sb    P
      0.1118480              1.0000000
Sb    P
      0.0485120              1.0000000
Sb    P
      0.0189000              1.0000000
Sb    D
    316.7670000              0.0000660
     95.5893000              0.0005560
     35.1117000              0.0030840
     12.7381000             -0.0166890
      7.9547500              0.0189370
      4.4214700              0.1483900
      2.6028200              0.2920600
      1.4822400              0.3384820
      0.8218580              0.2514990
Sb    D
      0.4420520              1.0000000
Sb    D
      0.2273480              1.0000000
Sb    D
      0.1008000              1.0000000
Sb    D
      0.0400000              1.0000000
Sb    F
      0.4849000              1.0000000
Sb    F
      0.2049000              1.0000000
Sb    F
      0.0830000              1.0000000
Sb    G
      0.4234000              1.0000000
Sb    G
      0.1840000              1.0000000
end


ecp "Sb_aug-cc-pVQZ-PP"
Sb nelec 28
Sb ul
2       1.0000000              0.0000000
Sb S
2      16.3308650            281.0715810
2       8.5565420             61.7166040
Sb P
2      14.4703370             67.4573800
2      13.8161940            134.9335030
2       8.4249240             14.7163440
2       8.0927280             29.5185120
Sb D
2      14.8863310             35.4478150
2      15.1463190             53.1434660
2       5.9082670              9.1792230
2       5.5943220             13.2402530
Sb F
2      14.4449780            -15.3668010
2      14.4492950            -20.2961380
end
basis "Te_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,13d,3f,2g) -> [7s,7p,5d,3f,2g]
Te    S
  15746.3000000              0.0000250
   2369.2500000              0.0001860
    535.8600000              0.0007850
    141.8850000              0.0016870
     27.8197000             -0.0231880
     17.3879000              0.1576380
     10.8656000             -0.1992000
      6.5688500             -0.1972300
      2.4013900              0.3695570
      1.2805500              0.5045090
Te    S
  15746.3000000              0.0000540
   2369.2500000              0.0003980
    535.8600000              0.0016620
    141.8850000              0.0036360
     27.8197000             -0.0584270
     17.3879000              0.3665200
     10.8656000             -0.3975890
      6.5688500             -0.5191750
      2.4013900              0.6876520
      1.2805500              0.6369910
Te    S
      0.5900670              1.0000000
Te    S
      0.3524580              1.0000000
Te    S
      0.1618080              1.0000000
Te    S
      0.0731870              1.0000000
Te    S
      0.0296000              1.0000000
Te    P
    750.2220000             -0.0000160
    163.9610000             -0.0001520
     16.9227000             -0.0272310
     10.5755000              0.0930200
      5.7046200             -0.0069840
      2.9802200             -0.1766730
      1.5197000             -0.2338780
Te    P
    750.2220000              0.0000520
    163.9610000              0.0004100
     16.9227000              0.0833870
     10.5755000             -0.2682120
      5.7046200             -0.0229320
      2.9802200              0.4955480
      1.5197000              0.5145220
Te    P
      0.7560490              1.0000000
Te    P
      0.3279680              1.0000000
Te    P
      0.1405850              1.0000000
Te    P
      0.0580960              1.0000000
Te    P
      0.0226000              1.0000000
Te    D
    325.8080000              0.0000820
     98.4206000              0.0006950
     36.4648000              0.0036810
     12.6406000             -0.0179040
      7.8939800              0.0335260
      4.3658100              0.1871400
      2.5251400              0.3230120
      1.4321000              0.3336830
      0.7941060              0.2130980
Te    D
      0.4286680              1.0000000
Te    D
      0.2355650              1.0000000
Te    D
      0.1156000              1.0000000
Te    D
      0.0531000              1.0000000
Te    F
      0.5184000              1.0000000
Te    F
      0.2135000              1.0000000
Te    F
      0.0931000              1.0000000
Te    G
      0.4294000              1.0000000
Te    G
      0.2029000              1.0000000
end


ecp "Te_aug-cc-pVQZ-PP"
Te nelec 28
Te ul
2       1.0000000              0.0000000
Te S
2      16.8144730            281.0458430
2       8.7935260             61.6206560
Te P
2      14.8778010             67.4494640
2      14.2697310            134.9043040
2       8.7244350             14.6895470
2       8.2915150             29.4150630
Te D
2      15.2050080             35.4320570
2      15.2258480             53.1356870
2       6.0717690              9.0698020
2       5.8047600             13.1223040
Te F
2      15.2061680            -15.7454500
2      15.2017020            -20.7424480
end
basis "I_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,13d,3f,2g) -> [7s,7p,5d,3f,2g]
I    S
      1.690000E+04           1.900000E-05
      2.541390E+03           1.420000E-04
      5.744130E+02           5.920000E-04
      1.509450E+02           1.243000E-03
      2.916310E+01          -2.272100E-02
      1.821960E+01           1.577080E-01
      1.133650E+01          -2.000920E-01
      6.924080E+00          -2.161520E-01
      2.509810E+00           4.134390E-01
      1.351130E+00           5.345850E-01
I    S
      1.690000E+04           4.000000E-05
      2.541390E+03           2.940000E-04
      5.744130E+02           1.214000E-03
      1.509450E+02           2.596000E-03
      2.916310E+01          -5.362300E-02
      1.821960E+01           3.439170E-01
      1.133650E+01          -3.674270E-01
      6.924080E+00          -5.389040E-01
      2.509810E+00           7.095670E-01
      1.351130E+00           6.280610E-01
I    S
      6.163790E-01           1.000000E+00
I    S
      3.834550E-01           1.000000E+00
I    S
      1.800560E-01           1.000000E+00
I    S
      8.232700E-02           1.000000E+00
I    S
      3.310000E-02           1.0000000
I    P
      6.491590E+02          -3.200000E-05
      1.480870E+02          -2.530000E-04
      2.010180E+01          -1.609800E-02
      1.044660E+01           8.991000E-02
      6.358830E+00          -1.565500E-02
      3.048460E+00          -2.077830E-01
      1.559500E+00          -2.480810E-01
I    P
      6.491590E+02           9.500000E-05
      1.480870E+02           6.290000E-04
      2.010180E+01           4.532400E-02
      1.044660E+01          -2.302310E-01
      6.358830E+00          -4.960000E-03
      3.048460E+00           5.139270E-01
      1.559500E+00           5.060930E-01
I    P
      7.689110E-01           1.000000E+00
I    P
      3.548140E-01           1.000000E+00
I    P
      1.547660E-01           1.000000E+00
I    P
      6.469900E-02           1.000000E+00
I    P
      2.570000E-02           1.0000000
I    D
      5.854450E+02           2.500000E-05
      1.774680E+02           2.310000E-04
      6.921930E+01           1.173000E-03
      2.863920E+01           5.584000E-03
      1.271530E+01          -2.383000E-02
      5.479270E+00           1.168140E-01
      3.354930E+00           2.727310E-01
      1.984230E+00           3.401740E-01
      1.152540E+00           2.686990E-01
I    D
      6.510170E-01           1.000000E+00
I    D
      3.474450E-01           1.000000E+00
I    D
      1.547000E-01           1.000000E+00
I    D
      6.400000E-02           1.0000000
I    F
      5.865000E-01           1.000000E+00
I    F
      2.494000E-01           1.000000E+00
I    F
      1.270000E-01           1.0000000
I    G
      4.730000E-01           1.000000E+00
I    G
      2.338000E-01           1.0000000
end


ecp "I_aug-cc-pVQZ-PP"
I nelec 28
I ul
2       1.00000000             0.00000000
I S
2      40.03337600            49.98964900
2      17.30057600           281.00655600
2       8.85172000            61.41673900
I P
2      15.72014100            67.41623900
2      15.20822200           134.80769600
2       8.29418600            14.56654800
2       7.75394900            28.96842200
I D
2      13.81775100            35.53875600
2      13.58780500            53.33975900
2       6.94763000             9.71646600
2       6.96009900            14.97750000
I F
2      18.52295000           -20.17661800
2      18.25103500           -26.08807700
2       7.55790100            -0.22043400
2       7.59740400            -0.22164600
end
basis "Xe_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,13d,3f,2g) -> [7s,7p,5d,3f,2g]
Xe    S
  18774.3000000              0.0000360
   2824.8100000              0.0002620
    640.0880000              0.0011090
    172.6160000              0.0023480
     29.5169000             -0.0187980
     18.4448000              0.1713890
     11.5238000             -0.2682230
      6.6189000             -0.1960550
      2.9955200              0.3356460
      1.6493700              0.5968280
Xe    S
  18774.3000000              0.0000680
   2824.8100000              0.0005010
    640.0880000              0.0020970
    172.6160000              0.0044930
     29.5169000             -0.0471510
     18.4448000              0.3740330
     11.5238000             -0.5128260
      6.6189000             -0.4786240
      2.9955200              0.5964710
      1.6493700              0.7153980
Xe    S
      0.8606790              1.0000000
Xe    S
      0.4422460              1.0000000
Xe    S
      0.2081820              1.0000000
Xe    S
      0.0948280              1.0000000
Xe    S
      0.0368000              1.0000000
Xe    P
    613.3310000             -0.0000490
    141.7100000             -0.0003610
     20.3106000             -0.0203090
     11.0331000              0.1029380
      6.8951300             -0.0230910
      3.2416600             -0.2231260
      1.6653500             -0.2618480
Xe    P
    613.3310000              0.0001380
    141.7100000              0.0008530
     20.3106000              0.0550240
     11.0331000             -0.2529880
      6.8951300              0.0097460
      3.2416600              0.5267970
      1.6653500              0.5018320
Xe    P
      0.8197860              1.0000000
Xe    P
      0.3873040              1.0000000
Xe    P
      0.1715660              1.0000000
Xe    P
      0.0726410              1.0000000
Xe    P
      0.0288000              1.0000000
Xe    D
    627.6840000              0.0000320
    190.6130000              0.0002980
     74.3150000              0.0015410
     31.4406000              0.0064870
     14.5656000             -0.0148640
      6.1354600              0.1259400
      3.6167000              0.2988020
      2.0846500              0.3522620
      1.1951800              0.2484710
Xe    D
      0.6818480              1.0000000
Xe    D
      0.3807270              1.0000000
Xe    D
      0.1676000              1.0000000
Xe    D
      0.0639000              1.0000000
Xe    F
      0.6619000              1.0000000
Xe    F
      0.2979000              1.0000000
Xe    F
      0.1591000              1.0000000
Xe    G
      0.5278000              1.0000000
Xe    G
      0.2659000              1.0000000
end


ecp "Xe_aug-cc-pVQZ-PP"
Xe nelec 28
Xe ul
2       1.0000000              0.0000000
Xe S
2      40.0051840             49.9979620
2      17.8122140            281.0133030
2       9.3041500             61.5382550
Xe P
2      15.7017720             67.4391420
2      15.2586080            134.8747110
2       9.2921840             14.6633000
2       8.5590030             29.3547300
Xe D
2      15.1856000             35.4369080
2      14.2845000             53.1957720
2       7.1218890              9.0462320
2       6.9919630             13.2236810
2       0.6239460              0.0848530
2       0.6472840              0.0441550
Xe F
2      20.8815570            -23.0892950
2      20.7834430            -30.0744750
2       5.2533890             -0.2882270
2       5.3611880             -0.3869240
end
basis "Hf_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Hf    S
     72.4389000              0.0011630
     45.2162000             -0.0114520
     28.2220000              0.0739620
     17.6385000             -0.3243560
     11.0226000              0.7373860
      6.8849000             -0.4920420
      3.5401300             -0.5503310
      1.9114300              0.0068040
      1.1108400              0.5487620
      0.6210720              0.5890330
      0.3317360              0.2060050
      0.1185800              0.0088010
      0.0548520             -0.0030800
Hf    S
     72.4389000              0.0012180
     45.2162000             -0.0046350
     28.2220000             -0.0055870
     17.6385000              0.0992940
     11.0226000             -0.2810020
      6.8849000              0.1448310
      3.5401300              0.4847140
      1.9114300             -0.2888910
      1.1108400              0.0737130
      0.6210720             -1.6459660
      0.3317360              0.9783500
      0.1185800              1.9238700
      0.0548520             -1.2965760
Hf    S
     72.4389000              0.0016570
     45.2162000             -0.0059790
     28.2220000             -0.0118030
     17.6385000              0.1606530
     11.0226000             -0.4541850
      6.8849000              0.2557780
      3.5401300              0.7460350
      1.9114300             -0.2399350
      1.1108400             -0.8580200
      0.6210720             -2.5354000
      0.3317360              4.9533640
      0.1185800             -2.7189210
      0.0548520             -0.3507780
Hf    S
     72.4389000             -0.0002440
     45.2162000              0.0027980
     28.2220000             -0.0202250
     17.6385000              0.0943500
     11.0226000             -0.2219970
      6.8849000              0.1514670
      3.5401300              0.1831980
      1.9114300             -0.0037340
      1.1108400             -0.2019920
      0.6210720             -0.3343960
      0.3317360             -0.1997340
      0.1185800              0.3916460
      0.0548520              0.6450710
Hf    S
     72.4389000             -0.0189520
     45.2162000              0.1126140
     28.2220000             -0.3791580
     17.6385000              0.9695960
     11.0226000             -1.8053410
      6.8849000              1.7993640
      3.5401300             -1.2136050
      1.9114300              4.3487530
      1.1108400            -10.5038250
      0.6210720              9.8551680
      0.3317360             -2.5265540
      0.1185800             -3.6117060
      0.0548520              5.3189020
Hf    S
      0.0251920              1.0000000
Hf    S
      0.0116000              1.0000000
Hf    P
     27.5515000              0.0043130
     17.2296000             -0.0366020
     10.7808000              0.1160700
      4.8379500             -0.2926280
      1.1914000              0.4420380
      0.6007080              0.4780660
      0.3074110              0.2122140
      0.1562270              0.0327530
      0.0760330              0.0048070
      0.0373420             -0.0002130
Hf    P
     27.5515000             -0.0014480
     17.2296000              0.0136000
     10.7808000             -0.0454180
      4.8379500              0.1200980
      1.1914000             -0.2032580
      0.6007080             -0.2941450
      0.3074110             -0.1276190
      0.1562270              0.5058440
      0.0760330              0.5783360
      0.0373420              0.1178420
Hf    P
     27.5515000             -0.0032460
     17.2296000              0.0272840
     10.7808000             -0.0875310
      4.8379500              0.2316860
      1.1914000             -0.4719300
      0.6007080             -0.8206520
      0.3074110              1.1440980
      0.1562270              0.9145160
      0.0760330             -0.9777530
      0.0373420             -0.3066250
Hf    P
     27.5515000              0.0093880
     17.2296000             -0.0585180
     10.7808000              0.1606140
      4.8379500             -0.4095390
      1.1914000              1.5183920
      0.6007080             -0.4586730
      0.3074110             -2.6576990
      0.1562270              3.0602870
      0.0760330             -0.6219400
      0.0373420             -0.6289150
Hf    P
     27.5515000             -0.0010340
     17.2296000              0.0094990
     10.7808000             -0.0314490
      4.8379500              0.0827700
      1.1914000             -0.1400300
      0.6007080             -0.1925740
      0.3074110             -0.0865620
      0.1562270              0.2069060
      0.0760330              0.4684290
      0.0373420              0.3988560
Hf    P
      0.0181300              1.0000000
Hf    P
      0.0088000              1.0000000
Hf    D
     47.2322000              0.0000170
     13.1047000             -0.0008770
      7.5050100              0.0155100
      4.5180600             -0.0573800
      1.2669600              0.1453560
      0.6271160              0.2843090
      0.3015600              0.3476220
      0.1411600              0.3054930
      0.0642070              0.1632340
Hf    D
     47.2322000             -0.0000330
     13.1047000             -0.0003780
      7.5050100              0.0220450
      4.5180600             -0.0947120
      1.2669600              0.3497240
      0.6271160              0.6024320
      0.3015600             -0.5248690
      0.1411600             -0.7984990
      0.0642070              0.6042640
Hf    D
     47.2322000              0.0006970
     13.1047000             -0.0110350
      7.5050100              0.0668960
      4.5180600             -0.1839770
      1.2669600              0.8013200
      0.6271160              0.2430220
      0.3015600             -1.8839990
      0.1411600              1.6425780
      0.0642070             -0.0995440
Hf    D
     47.2322000              0.0000070
     13.1047000              0.0005750
      7.5050100             -0.0165460
      4.5180600              0.0660740
      1.2669600             -0.1879000
      0.6271160             -0.3975450
      0.3015600             -0.2773590
      0.1411600              0.3362230
      0.0642070              0.5471920
Hf    D
      0.0277910              1.0000000
Hf    D
      0.0120000              1.0000000
Hf    F
      0.8141000              1.0000000
Hf    F
      0.2964000              1.0000000
Hf    F
      0.1079000              1.0000000
Hf    F
      0.0369000              1.0000000
Hf    G
      0.7047000              1.0000000
Hf    G
      0.2226000              1.0000000
Hf    G
      0.0729000              1.0000000
Hf    H
      0.4282000              1.0000000
Hf    H
      0.1348000              1.0000000
end


ecp "Hf_aug-cc-pVQZ-PP"
Hf nelec 60
Hf ul
2       1.00000000             0.00000000
Hf S
2      10.24885600           478.23740400
4      10.72912700             0.38802400
2       1.96485600            -1.07123200
Hf P
2       8.68346200           101.04681800
2       7.91692000           212.19776100
4       9.37924300             0.13264600
4       8.24420900             0.45310800
2       1.59668600            -0.40791400
2       1.71028100            -0.56181700
Hf D
2       5.18955700            43.11546700
2       5.25322900            65.93473200
4       5.93787100             0.02591200
4       5.71290600             0.03374100
2       1.01485600            -0.28057900
2       0.47371200            -0.08484900
Hf F
2       1.91260800             4.81180100
2       1.88074000             6.41857400
Hf G
2       2.72418000            -4.63658500
2       2.70895300            -5.76728800
end
basis "Ta_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Ta    S
     73.7813000              0.0010840
     46.0585000             -0.0106880
     28.7729000              0.0702380
     17.9697000             -0.3188000
     11.2263000              0.7504170
      7.0033200             -0.5237200
      3.6334100             -0.5605690
      1.9104700              0.0417880
      1.1325100              0.5891840
      0.6371150              0.5664000
      0.3430120              0.1788110
      0.1304260              0.0069420
      0.0597240             -0.0034680
Ta    S
     73.7813000              0.0009880
     46.0585000             -0.0033780
     28.7729000             -0.0096380
     17.9697000              0.1133850
     11.2263000             -0.3230420
      7.0033200              0.1973730
      3.6334100              0.4721130
      1.9104700             -0.2411030
      1.1325100             -0.1267900
      0.6371150             -1.5906280
      0.3430120              1.1589900
      0.1304260              1.7377590
      0.0597240             -1.1917780
Ta    S
     73.7813000             -0.0002130
     46.0585000              0.0025590
     28.7729000             -0.0193980
     17.9697000              0.0949430
     11.2263000             -0.2327050
      7.0033200              0.1669980
      3.6334100              0.1927810
      1.9104700             -0.0150810
      1.1325100             -0.2349860
      0.6371150             -0.3487000
      0.3430120             -0.1647020
      0.1304260              0.4033670
      0.0597240              0.6386680
Ta    S
     73.7813000              0.0009140
     46.0585000             -0.0018790
     28.7729000             -0.0242770
     17.9697000              0.1948080
     11.2263000             -0.5400090
      7.0033200              0.3650020
      3.6334100              0.7127130
      1.9104700             -0.1537290
      1.1325100             -1.5167170
      0.6371150             -1.5267620
      0.3430120              4.5523910
      0.1304260             -2.7308240
      0.0597240             -0.4295940
Ta    S
     73.7813000             -0.0137090
     46.0585000              0.0819450
     28.7729000             -0.2819230
     17.9697000              0.7594780
     11.2263000             -1.4786470
      7.0033200              1.4265190
      3.6334100             -0.5641730
      1.9104700              3.4165950
      1.1325100            -10.1513490
      0.6371150             10.4775230
      0.3430120             -3.1726800
      0.1304260             -3.3629210
      0.0597240              5.1320540
Ta    S
      0.0272230              1.0000000
Ta    S
      0.0124000              1.0000000
Ta    P
     27.9136000              0.0040610
     17.4530000             -0.0358630
     10.9180000              0.1199340
      5.0300800             -0.3036450
      1.2717500              0.4445670
      0.6519410              0.4750100
      0.3393560              0.2119180
      0.1775360              0.0361900
      0.0863880              0.0054550
      0.0416460             -0.0001940
Ta    P
     27.9136000             -0.0014500
     17.4530000              0.0143690
     10.9180000             -0.0509460
      5.0300800              0.1359460
      1.2717500             -0.2282980
      0.6519410             -0.3233980
      0.3393560             -0.1091860
      0.1775360              0.5313070
      0.0863880              0.5690130
      0.0416460              0.1056730
Ta    P
     27.9136000              0.0077180
     17.4530000             -0.0556400
     10.9180000              0.1747500
      5.0300800             -0.4767370
      1.2717500              1.9284790
      0.6519410             -1.1687440
      0.3393560             -2.2422620
      0.1775360              3.0810600
      0.0863880             -0.7866630
      0.0416460             -0.5436600
Ta    P
     27.9136000             -0.0034200
     17.4530000              0.0290570
     10.9180000             -0.0975450
      5.0300800              0.2603850
      1.2717500             -0.5643600
      0.6519410             -0.7742520
      0.3393560              1.2323600
      0.1775360              0.7955210
      0.0863880             -0.9257990
      0.0416460             -0.3360500
Ta    P
     27.9136000             -0.0009880
     17.4530000              0.0096120
     10.9180000             -0.0338360
      5.0300800              0.0898790
      1.2717500             -0.1496740
      0.6519410             -0.2007630
      0.3393560             -0.0819650
      0.1775360              0.2001060
      0.0863880              0.4661240
      0.0416460              0.4100630
Ta    P
      0.0197310              1.0000000
Ta    P
      0.0093000              1.0000000
Ta    D
     47.2399000              0.0000260
     13.1212000             -0.0014810
      7.9410300              0.0178090
      4.5789100             -0.0690840
      1.3728600              0.1596480
      0.7006000              0.2981540
      0.3472210              0.3480990
      0.1669860              0.2867490
      0.0775680              0.1438900
Ta    D
     47.2399000             -0.0000610
     13.1212000             -0.0004510
      7.9410300              0.0240590
      4.5789100             -0.1166800
      1.3728600              0.4375110
      0.7006000              0.5807630
      0.3472210             -0.6903200
      0.1669860             -0.6825310
      0.0775680              0.6453860
Ta    D
     47.2399000              0.0006040
     13.1212000             -0.0113380
      7.9410300              0.0659210
      4.5789100             -0.2133010
      1.3728600              1.0202930
      0.7006000             -0.1151460
      0.3472210             -1.7382210
      0.1669860              1.7498200
      0.0775680             -0.2073400
Ta    D
     47.2399000              0.0000050
     13.1212000              0.0010590
      7.9410300             -0.0188100
      4.5789100              0.0800010
      1.3728600             -0.2138050
      0.7006000             -0.4252560
      0.3472210             -0.2277030
      0.1669860              0.3960240
      0.0775680              0.5188780
Ta    D
      0.0340580              1.0000000
Ta    D
      0.0150000              1.0000000
Ta    F
      0.9634000              1.0000000
Ta    F
      0.3651000              1.0000000
Ta    F
      0.1384000              1.0000000
Ta    F
      0.0497000              1.0000000
Ta    G
      0.8970000              1.0000000
Ta    G
      0.2862000              1.0000000
Ta    G
      0.1016000              1.0000000
Ta    H
      0.5532000              1.0000000
Ta    H
      0.1934000              1.0000000
end


ecp "Ta_aug-cc-pVQZ-PP"
Ta nelec 60
Ta ul
2       1.00000000             0.00000000
Ta S
2      10.31806900           454.60064900
4      10.54026700             2.83797500
2       2.57472600            -0.81473600
Ta P
2       8.74334200            96.91078300
2       7.91622300           195.85043200
4       9.27573600             4.81252400
4       8.10167500             6.33851200
2       2.07712700            -0.45917300
2       2.75037200            -0.64458600
Ta D
2       5.44731400            45.96997600
2       5.21254500            69.63897200
4       5.88435800             0.80293300
4       5.64957900             0.42959500
2       1.38818000            -0.30722700
2       1.29439800            -0.46156000
Ta F
2       2.16127500             5.75777300
2       2.12593900             7.67816700
Ta G
2       3.14592000            -5.68406600
2       3.12794200            -7.06231300
end
basis "W_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,37d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
W    S
     77.1195000              0.0009710
     48.1958000             -0.0094870
     30.1187000              0.0630910
     18.7768000             -0.2947690
     11.7358000              0.7008950
      7.2788700             -0.4703580
      3.8670800             -0.5853380
      1.9127300              0.0318840
      1.1804400              0.6455090
      0.6475100              0.5593650
      0.3432030              0.1432700
      0.1412450              0.0040440
      0.0640210             -0.0035460
W    S
     77.1195000             -0.0006030
     48.1958000              0.0013840
     30.1187000              0.0144160
     18.7768000             -0.1211050
     11.7358000              0.3338390
      7.2788700             -0.2077230
      3.8670800             -0.4467040
      1.9127300              0.1281090
      1.1804400              0.4202140
      0.6475100              1.3598420
      0.3432030             -1.2237640
      0.1412450             -1.5559960
      0.0640210              1.0824180
W    S
     77.1195000             -0.0001850
     48.1958000              0.0022560
     30.1187000             -0.0176440
     18.7768000              0.0896450
     11.7358000             -0.2227610
      7.2788700              0.1544930
      3.8670800              0.2057680
      1.9127300             -0.0119820
      1.1804400             -0.2742450
      0.6475100             -0.3627550
      0.3432030             -0.1249040
      0.1412450              0.4138630
      0.0640210              0.6326800
W    S
     77.1195000             -0.0000710
     48.1958000              0.0034200
     30.1187000             -0.0385710
     18.7768000              0.2232260
     11.7358000             -0.5873970
      7.2788700              0.4160230
      3.8670800              0.6715970
      1.9127300             -0.0045440
      1.1804400             -2.1351460
      0.6475100             -0.4472160
      0.3432030              4.0371680
      0.1412450             -2.7972560
      0.0640210             -0.4402180
W    S
     77.1195000             -0.0090760
     48.1958000              0.0545770
     30.1187000             -0.1942180
     18.7768000              0.5635980
     11.7358000             -1.1452700
      7.2788700              1.0220890
      3.8670800              0.0759150
      1.9127300              2.4385620
      1.1804400             -9.0879040
      0.6475100             10.2451000
      0.3432030             -3.7254950
      0.1412450             -2.9267180
      0.0640210              4.8592420
W    S
      0.0289530              1.0000000
W    S
      0.0131000              1.0000000
W    P
     29.7849000              0.0042390
     18.6260000             -0.0368190
     11.6544000              0.1206080
      5.3065700             -0.3068540
      1.3322000              0.4655600
      0.6793550              0.4774170
      0.3475220              0.1982390
      0.1736150              0.0280040
      0.0847170              0.0038430
      0.0414500             -0.0002560
W    P
     29.7849000             -0.0016220
     18.6260000              0.0157240
     11.6544000             -0.0545450
      5.3065700              0.1466050
      1.3322000             -0.2607220
      0.6793550             -0.3620910
      0.3475220             -0.0073890
      0.1736150              0.6264040
      0.0847170              0.4630080
      0.0414500              0.0634300
W    P
     29.7849000              0.0053940
     18.6260000             -0.0480700
     11.6544000              0.1663880
      5.3065700             -0.4878230
      1.3322000              2.1901880
      0.6793550             -1.9515560
      0.3475220             -1.2594270
      0.1736150              2.8022120
      0.0847170             -1.1616660
      0.0414500             -0.3249580
W    P
     29.7849000             -0.0039160
     18.6260000              0.0317850
     11.6544000             -0.1032130
      5.3065700              0.2769090
      1.3322000             -0.6727660
      0.6793550             -0.6716600
      0.3475220              1.4911520
      0.1736150              0.4168600
      0.0847170             -0.9480850
      0.0414500             -0.2160280
W    P
     29.7849000             -0.0010730
     18.6260000              0.0101370
     11.6544000             -0.0347900
      5.3065700              0.0928310
      1.3322000             -0.1624000
      0.6793550             -0.2088740
      0.3475220             -0.0538850
      0.1736150              0.2474960
      0.0847170              0.4681480
      0.0414500              0.3682370
W    P
      0.0200010              1.0000000
W    P
      0.0097000              1.0000000
W    D
     47.6003000              0.0000330
     14.5420000             -0.0025530
      9.0813200              0.0218860
      5.0997400             -0.0784400
      1.4962900              0.1687640
      0.7689810              0.3145610
      0.3842550              0.3535110
      0.1856380              0.2727040
      0.0862530              0.1226270
W    D
     47.6003000              0.0005810
     14.5420000             -0.0123990
      9.0813200              0.0712450
      5.0997400             -0.2416100
      1.4962900              1.2819070
      0.7689810             -0.6743030
      0.3842550             -1.3615990
      0.1856380              1.9042820
      0.0862530             -0.5902650
W    D
     14.5420000             -0.0032460
      9.0813200              0.0353940
      5.0997400             -0.1435400
      1.4962900              0.5278820
      0.7689810              0.5600390
      0.3842550             -0.9431490
      0.1856380             -0.4525680
      0.0862530              0.7364580
W    D
     47.6003000              0.0000080
     14.5420000              0.0022640
      9.0813200             -0.0243420
      5.0997400              0.0948420
      1.4962900             -0.2450010
      0.7689810             -0.4648380
      0.3842550             -0.1570150
      0.1856380              0.4777850
      0.0862530              0.4723200
W    D
      0.0375810              1.0000000
W    D
      0.0164000              1.0000000
W    F
      1.1089000              1.0000000
W    F
      0.4332000              1.0000000
W    F
      0.1692000              1.0000000
W    F
      0.0629000              1.0000000
W    G
      1.0815000              1.0000000
W    G
      0.3533000              1.0000000
W    G
      0.1333000              1.0000000
W    H
      0.6834000              1.0000000
W    H
      0.2579000              1.0000000
end


ecp "W_aug-cc-pVQZ-PP"
W nelec 60
W ul
2       1.00000000             0.00000000
W S
2      11.06379500           419.22759900
2       8.21764100            41.19130700
W P
2       9.33818800           107.34811000
2       8.43044800           214.69956800
4       9.49002000             0.02544200
4       9.48994700             0.05189500
2       1.88299700            -0.11718400
2       1.90697200             0.29668900
W D
2       6.20543300            58.88127900
2       6.12215700            98.68355600
4       6.27455600             0.01953700
4       6.22637500             0.02195600
2       1.96387500            -0.08857700
2       1.88828700            -0.20972600
W F
2       2.30795300             6.23247200
2       2.27060900             8.31134500
W G
2       3.58349100            -6.80294400
2       3.56251500            -8.44323200
end
basis "Re_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Re    S
     82.3602000              0.0006360
     51.4686000             -0.0064370
     32.1603000              0.0462420
     20.0660000             -0.2274960
     12.4622000              0.5498740
      7.5180000             -0.3203770
      4.1506800             -0.6378710
      1.9643400              0.0269990
      1.2270000              0.6930860
      0.6571530              0.5435260
      0.3387020              0.1155350
      0.1441200              0.0046460
      0.0649710              0.0007070
Re    S
     82.3602000             -0.0004390
     51.4686000              0.0009780
     32.1603000              0.0120630
     20.0660000             -0.1013780
     12.4622000              0.2812560
      7.5180000             -0.1516170
      4.1506800             -0.4639690
      1.9643400              0.0623710
      1.2270000              0.6503050
      0.6571530              1.1453480
      0.3387020             -1.3314350
      0.1441200             -1.3425100
      0.0649710              1.0609040
Re    S
     82.3602000             -0.0009080
     51.4686000              0.0074070
     32.1603000             -0.0459360
     20.0660000              0.2203600
     12.4622000             -0.5556240
      7.5180000              0.3751760
      4.1506800              0.7129580
      1.9643400              0.1590340
      1.2270000             -2.9451850
      0.6571530              0.8920090
      0.3387020              3.3695610
      0.1441200             -3.1755850
      0.0649710              0.1060080
Re    S
     82.3602000             -0.0001250
     51.4686000              0.0016030
     32.1603000             -0.0136440
     20.0660000              0.0728800
     12.4622000             -0.1841680
      7.5180000              0.1126340
      4.1506800              0.2319940
      1.9643400             -0.0147960
      1.2270000             -0.3107090
      0.6571530             -0.3716290
      0.3387020             -0.0795990
      0.1441200              0.4391580
      0.0649710              0.6122060
Re    S
     82.3602000             -0.0021520
     51.4686000              0.0143330
     32.1603000             -0.0679810
     20.0660000              0.2773630
     12.4622000             -0.6550320
      7.5180000              0.3786980
      4.1506800              1.0665680
      1.9643400              0.6140170
      1.2270000             -7.8614560
      0.6571530             11.7297390
      0.3387020             -6.9458570
      0.1441200              0.0308980
      0.0649710              3.0805360
Re    S
      0.0295140              1.0000000
Re    S
      0.0134000              1.0000000
Re    P
     32.4690000              0.0029450
     20.2970000             -0.0256880
     12.6941000              0.0857520
      5.2869700             -0.2824710
      1.4202400              0.4641420
      0.7343010              0.4730530
      0.3810460              0.2020920
      0.1971460              0.0319370
      0.0952250              0.0048080
      0.0459080             -0.0002900
Re    P
     32.4690000             -0.0010490
     20.2970000              0.0110530
     12.6941000             -0.0402980
      5.2869700              0.1433430
      1.4202400             -0.2853640
      0.7343010             -0.3650760
      0.3810460             -0.0032000
      0.1971460              0.6099320
      0.0952250              0.4790080
      0.0459080              0.0693610
Re    P
     32.4690000             -0.0030230
     20.2970000              0.0239340
     12.6941000             -0.0783600
      5.2869700              0.2752990
      1.4202400             -0.7659500
      0.7343010             -0.5943630
      0.3810460              1.4982640
      0.1971460              0.3730740
      0.0952250             -0.8983170
      0.0459080             -0.2479210
Re    P
     32.4690000              0.0013180
     20.2970000             -0.0252900
     12.6941000              0.1097100
      5.2869700             -0.4629510
      1.4202400              2.3397460
      0.7343010             -2.2266480
      0.3810460             -1.1081910
      0.1971460              2.6957210
      0.0952250             -0.9828420
      0.0459080             -0.4244410
Re    P
     32.4690000             -0.0006380
     20.2970000              0.0067070
     12.6941000             -0.0244150
      5.2869700              0.0864310
      1.4202400             -0.1669190
      0.7343010             -0.2014050
      0.3810460             -0.0604410
      0.1971460              0.2224410
      0.0952250              0.4576740
      0.0459080              0.3927610
Re    P
      0.0217670              1.0000000
Re    P
      0.0103000              1.0000000
Re    D
     47.7382000              0.0000420
     15.0360000             -0.0012520
      9.3875900              0.0144400
      5.1609800             -0.0676120
      1.6027500              0.1717950
      0.8343150              0.3138640
      0.4207260              0.3428700
      0.2047550              0.2655630
      0.0957060              0.1355580
Re    D
     47.7382000              0.0009540
     15.0360000             -0.0145770
      9.3875900              0.0668650
      5.1609800             -0.2302910
      1.6027500              1.2509670
      0.8343150             -0.5515880
      0.4207260             -1.4396770
      0.2047550              1.7125070
      0.0957060             -0.2654990
Re    D
     47.7382000             -0.0000670
     15.0360000              0.0003250
      9.3875900              0.0181980
      5.1609800             -0.1178440
      1.6027500              0.5306130
      0.8343150              0.5052540
      0.4207260             -0.7784010
      0.2047550             -0.5695280
      0.0957060              0.6333480
Re    D
     47.7382000             -0.0000470
     15.0360000              0.0013030
      9.3875900             -0.0157960
      5.1609800              0.0766030
      1.6027500             -0.2203650
      0.8343150             -0.4468310
      0.4207260             -0.1480700
      0.2047550              0.4277470
      0.0957060              0.4973000
Re    D
      0.0419030              1.0000000
Re    D
      0.0183000              1.0000000
Re    F
      1.2327000              1.0000000
Re    F
      0.4897000              1.0000000
Re    F
      0.1945000              1.0000000
Re    F
      0.0728000              1.0000000
Re    G
      1.2222000              1.0000000
Re    G
      0.4133000              1.0000000
Re    G
      0.1628000              1.0000000
Re    H
      0.8087000              1.0000000
Re    H
      0.3257000              1.0000000
end


ecp "Re_aug-cc-pVQZ-PP"
Re nelec 60
Re ul
2       1.00000000             0.00000000
Re S
2      12.16381400           421.97030000
2       7.10759500            50.13443900
Re P
2       9.68459700            88.48191000
2       9.47621400           176.78722000
2       7.66806600            10.43433800
2       5.05515600            20.45874300
Re D
2       6.50988800            43.16243100
2       6.09121600            64.76775900
2       4.16400600             5.34030100
2       4.40737900             8.24333200
Re F
2       2.56265800             7.24454300
2       2.52154900             9.65926600
Re G
2       4.03459900            -7.97494000
2       4.00962800            -9.88273600
end
basis "Os_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Os    S
     88.2006000              0.0006090
     55.1180000             -0.0057630
     34.4482000              0.0399770
     21.5217000             -0.1928220
     13.4044000              0.4375150
      7.0802200             -0.2402670
      4.3353500             -0.6446130
      2.6646000              0.0080600
      1.3201000              0.7119800
      0.7030860              0.5543000
      0.3585070              0.1138550
      0.1567570              0.0044490
      0.0704870              0.0013710
Os    S
     88.2006000             -0.0001790
     55.1180000             -0.0003850
     34.4482000              0.0154440
     21.5217000             -0.1044350
     13.4044000              0.2649760
      7.0802200             -0.1403670
      4.3353500             -0.5192940
      2.6646000              0.0234310
      1.3201000              0.8927930
      0.7030860              1.0766050
      0.3585070             -1.5497940
      0.1567570             -1.1321140
      0.0704870              1.0563670
Os    S
     88.2006000              0.0013940
     55.1180000             -0.0098010
     34.4482000              0.0506940
     21.5217000             -0.2173830
     13.4044000              0.4993420
      7.0802200             -0.3676680
      4.3353500             -0.6773930
      2.6646000             -0.3262780
      1.3201000              3.7857020
      0.7030860             -2.2376600
      0.3585070             -2.6737740
      0.1567570              3.4798650
      0.0704870             -0.6550940
Os    S
     88.2006000             -0.0001370
     55.1180000              0.0015220
     34.4482000             -0.0121600
     21.5217000              0.0632540
     13.4044000             -0.1499420
      7.0802200              0.0892650
      4.3353500              0.2391400
      2.6646000             -0.0095340
      1.3201000             -0.3288700
      0.7030860             -0.3731540
      0.3585070             -0.0749070
      0.1567570              0.4235470
      0.0704870              0.6120600
Os    S
     88.2006000              0.0119650
     55.1180000             -0.0648350
     34.4482000              0.1667400
     21.5217000             -0.2028200
     13.4044000              0.0740870
      7.0802200             -0.9957190
      4.3353500              3.8484290
      2.6646000             -2.7108190
      1.3201000             -5.9258730
      0.7030860             12.4114900
      0.3585070             -9.7779040
      0.1567570              3.1563620
      0.0704870              0.9797310
Os    S
      0.0318370              1.0000000
Os    S
      0.0144000              1.0000000
Os    P
     34.4538000              0.0026020
     21.5352000             -0.0226770
     13.4667000              0.0765000
      5.4212400             -0.2805070
      1.5072000              0.4691690
      0.7852120              0.4726960
      0.4101120              0.1998810
      0.2131350              0.0328220
      0.1007730              0.0045210
      0.0475860             -0.0002090
Os    P
     34.4538000             -0.0009960
     21.5352000              0.0105380
     13.4667000             -0.0390140
      5.4212400              0.1558430
      1.5072000             -0.3274530
      0.7852120             -0.3897860
      0.4101120              0.0552590
      0.2131350              0.6453450
      0.1007730              0.4392330
      0.0475860              0.0458690
Os    P
     34.4538000             -0.0034350
     21.5352000              0.0245630
     13.4667000             -0.0772030
      5.4212400              0.2984360
      1.5072000             -0.9059580
      0.7852120             -0.4693980
      0.4101120              1.6277740
      0.2131350              0.1275790
      0.1007730             -0.8670940
      0.0475860             -0.1952430
Os    P
     34.4538000             -0.0014480
     21.5352000             -0.0135590
     13.4667000              0.0892570
      5.4212400             -0.4749820
      1.5072000              2.6052390
      0.7852120             -2.8769040
      0.4101120             -0.4307110
      0.2131350              2.4141580
      0.1007730             -1.0494770
      0.0475860             -0.3535840
Os    P
     34.4538000             -0.0004860
     21.5352000              0.0055470
     13.4667000             -0.0210020
      5.4212400              0.0840370
      1.5072000             -0.1672940
      0.7852120             -0.1910410
      0.4101120             -0.0601410
      0.2131350              0.2088230
      0.1007730              0.4505520
      0.0475860              0.4058320
Os    P
      0.0221800              1.0000000
Os    P
      0.0103000              1.0000000
Os    D
     46.1455000              0.0000690
     17.4458000             -0.0010520
     10.8908000              0.0100340
      5.4010400             -0.0624020
      1.7049400              0.1801220
      0.8973250              0.3211200
      0.4561300              0.3405410
      0.2232570              0.2566720
      0.1048330              0.1277410
Os    D
     46.1455000              0.0009660
     17.4458000             -0.0105910
     10.8908000              0.0462480
      5.4010400             -0.2268280
      1.7049400              1.6025830
      0.8973250             -1.3450410
      0.4561300             -0.7878900
      0.2232570              1.6682930
      0.1048330             -0.5570430
Os    D
     46.1455000              0.0002460
     17.4458000             -0.0027010
     10.8908000              0.0198360
      5.4010400             -0.1263280
      1.7049400              0.6377010
      0.8973250              0.4486600
      0.4561300             -1.0127690
      0.2232570             -0.3275190
      0.1048330              0.6835000
Os    D
     46.1455000             -0.0001310
     17.4458000              0.0016440
     10.8908000             -0.0126990
      5.4010400              0.0767760
      1.7049400             -0.2526490
      0.8973250             -0.4906830
      0.4561300             -0.0789280
      0.2232570              0.4814540
      0.1048330              0.4524130
Os    D
      0.0461230              1.0000000
Os    D
      0.0203000              1.0000000
Os    F
      1.3751000              1.0000000
Os    F
      0.5584000              1.0000000
Os    F
      0.2268000              1.0000000
Os    F
      0.0860000              1.0000000
Os    G
      1.3769000              1.0000000
Os    G
      0.4759000              1.0000000
Os    G
      0.1939000              1.0000000
Os    H
      0.9164000              1.0000000
Os    H
      0.3837000              1.0000000
end


ecp "Os_aug-cc-pVQZ-PP"
Os nelec 60
Os ul
2       1.00000000             0.00000000
Os S
2      13.00200100           424.39037600
2       6.96276300            57.12250300
Os P
2      10.49894100            88.27900300
2       9.99252300           176.48606400
2       6.58824800            11.71501200
2       5.03716700            22.91500600
Os D
2       7.08344100            44.77770800
2       6.72117900            67.15364800
2       3.79462600             5.55038700
2       3.74812500             8.22010400
Os F
2       2.82627600             8.32833200
2       2.78119800            11.10310200
Os G
2       4.49698100            -9.18134300
2       4.46773800           -11.36160400
end
basis "Ir_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Ir    S
     99.3982000              0.0004580
     59.7348000             -0.0046060
     37.3064000              0.0316100
     23.3112000             -0.1428720
     13.4959000              0.3942810
      7.6049800             -0.2127580
      4.5313300             -0.6912870
      2.3087100              0.0445860
      1.3601100              0.7267130
      0.7322980              0.5268050
      0.3813520              0.1082530
      0.1640300              0.0055800
      0.0737290              0.0013060
Ir    S
     99.3982000              0.0002210
     59.7348000             -0.0001990
     37.3064000             -0.0113270
     23.3112000              0.0794760
     13.4959000             -0.2534940
      7.6049800              0.1289840
      4.5313300              0.5909610
      2.3087100             -0.0593750
      1.3601100             -1.0626430
      0.7322980             -0.9731780
      0.3813520              1.7188600
      0.1640300              0.9367500
      0.0737290             -1.0082480
Ir    S
     99.3982000             -0.0005110
     59.7348000              0.0015380
     37.3064000              0.0130200
     23.3112000             -0.1133550
     13.4959000              0.3795890
      7.6049800             -0.1479200
      4.5313300             -1.1631820
      2.3087100              0.1491150
      1.3601100              4.0963770
      0.7322980             -3.3812610
      0.3813520             -1.6774500
      0.1640300              3.1755010
      0.0737290             -0.7454630
Ir    S
     99.3982000             -0.0001200
     59.7348000              0.0013160
     37.3064000             -0.0099630
     23.3112000              0.0478750
     13.4959000             -0.1385630
      7.6049800              0.0830830
      4.5313300              0.2569740
      2.3087100             -0.0292970
      1.3601100             -0.3396010
      0.7322980             -0.3604030
      0.3813520             -0.0562520
      0.1640300              0.4218680
      0.0737290              0.6036200
Ir    S
     99.3982000             -0.0132150
     59.7348000              0.0783910
     37.3064000             -0.2111880
     23.3112000              0.2858610
     13.4959000             -0.2379870
      7.6049800              1.2800340
      4.5313300             -4.3148610
      2.3087100              5.6632220
      1.3601100              1.5419410
      0.7322980            -10.3480140
      0.3813520              9.5660340
      0.1640300             -3.5876350
      0.0737290             -0.5221100
Ir    S
      0.0331980              1.0000000
Ir    S
      0.0149000              1.0000000
Ir    P
     36.4097000              0.0023870
     22.7558000             -0.0206380
     14.2284000              0.0702780
      5.5960900             -0.2798050
      1.5973000              0.4739250
      0.8378880              0.4710650
      0.4411290              0.1978030
      0.2344660              0.0338300
      0.1115150              0.0051130
      0.0528360             -0.0002720
Ir    P
     36.4097000             -0.0010530
     22.7558000              0.0108300
     14.2284000             -0.0403920
      5.5960900              0.1766660
      1.5973000             -0.3992470
      0.8378880             -0.4077810
      0.4411290              0.1392320
      0.2344660              0.6411880
      0.1115150              0.4014080
      0.0528360              0.0408130
Ir    P
     36.4097000             -0.0039200
     22.7558000              0.0258350
     14.2284000             -0.0785180
      5.5960900              0.3276760
      1.5973000             -1.0985930
      0.8378880             -0.2325000
      0.4411290              1.6725640
      0.2344660             -0.0845670
      0.1115150             -0.8015440
      0.0528360             -0.1976930
Ir    P
     36.4097000              0.0080660
     22.7558000             -0.0114990
     14.2284000             -0.0537570
      5.5960900              0.4715090
      1.5973000             -2.8764400
      0.8378880              3.6250360
      0.4411290             -0.3925860
      0.2344660             -2.0037910
      0.1115150              0.9419720
      0.0528360              0.3970350
Ir    P
     36.4097000             -0.0004360
     22.7558000              0.0051630
     14.2284000             -0.0200500
      5.5960900              0.0879310
      1.5973000             -0.1789800
      0.8378880             -0.1980510
      0.4411290             -0.0603120
      0.2344660              0.2143880
      0.1115150              0.4546260
      0.0528360              0.4018720
Ir    P
      0.0246160              1.0000000
Ir    P
      0.0115000              1.0000000
Ir    D
     52.9731000              0.0000690
     19.0521000             -0.0008690
     11.8598000              0.0088410
      5.7186000             -0.0614440
      1.8057500              0.1897440
      0.9571620              0.3281660
      0.4901660              0.3375200
      0.2416410              0.2474600
      0.1142040              0.1199030
Ir    D
     52.9731000              0.0004330
     19.0521000             -0.0044960
     11.8598000              0.0215990
      5.7186000             -0.1214710
      1.8057500              0.6027800
      0.9571620              0.4503180
      0.4901660             -0.8956850
      0.2416410             -0.4187670
      0.1142040              0.5525300
Ir    D
     52.9731000             -0.0005010
     19.0521000              0.0057870
     11.8598000             -0.0318090
      5.7186000              0.1983400
      1.8057500             -1.5056470
      0.9571620              1.1365150
      0.4901660              0.9103540
      0.2416410             -1.4285030
      0.1142040              0.1201680
Ir    D
     52.9731000             -0.0001380
     19.0521000              0.0015270
     11.8598000             -0.0111590
      5.7186000              0.0729160
      1.8057500             -0.2570590
      0.9571620             -0.4663920
      0.4901660             -0.0753040
      0.2416410              0.4160710
      0.1142040              0.4628000
Ir    D
      0.0505400              1.0000000
Ir    D
      0.0224000              1.0000000
Ir    F
      1.5196000              1.0000000
Ir    F
      0.6298000              1.0000000
Ir    F
      0.2610000              1.0000000
Ir    F
      0.1001000              1.0000000
Ir    G
      1.5403000              1.0000000
Ir    G
      0.5442000              1.0000000
Ir    G
      0.2285000              1.0000000
Ir    H
      1.0330000              1.0000000
Ir    H
      0.4491000              1.0000000
end


ecp "Ir_aug-cc-pVQZ-PP"
Ir nelec 60
Ir ul
2       1.00000000             0.00000000
Ir S
2      13.83147400           426.95814900
2       7.04791400            65.33881300
Ir P
2      11.10643300            88.07544200
2      10.45655200           176.12477000
2       6.37961400            12.68226000
2       5.06472600            24.63594900
Ir D
2       7.54875400            46.43325800
2       7.26530800            69.63807400
2       3.80096900             6.15024800
2       3.71828000             9.46356000
Ir F
2       3.09870600             9.48361000
2       3.04946100            12.64274200
Ir G
2       4.96979000           -10.41069700
2       4.93561400           -12.86319600
end
basis "Pt_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Pt    S
    103.6120000              0.0005410
     64.6859000             -0.0042820
     39.8400000              0.0279230
     24.9011000             -0.1215420
     14.0033000              0.3554330
      7.8909000             -0.1534930
      4.8456000             -0.7258970
      2.3501200              0.0097520
      1.4671700              0.7419290
      0.7806710              0.5463830
      0.3946960              0.1046140
      0.1753230              0.0041520
      0.0788420              0.0020360
Pt    S
    103.6120000             -0.0000140
     64.6859000              0.0009880
     39.8400000             -0.0135500
     24.9011000              0.0756570
     14.0033000             -0.2479560
      7.8909000              0.1113150
      4.8456000              0.6080690
      2.3501200              0.0444240
      1.4671700             -1.2579130
      0.7806710             -0.8214190
      0.3946960              1.7271730
      0.1753230              0.7946170
      0.0788420             -0.8962850
Pt    S
    103.6120000             -0.0005030
     64.6859000              0.0014690
     39.8400000              0.0108430
     24.9011000             -0.0940950
     14.0033000              0.3378940
      7.8909000             -0.0650820
      4.8456000             -1.2245280
      2.3501200              0.1173930
      1.4671700              4.0554430
      0.7806710             -3.3801850
      0.3946960             -1.5351860
      0.1753230              2.9459960
      0.0788420             -0.4434390
Pt    S
    103.6120000             -0.0001630
     64.6859000              0.0013240
     39.8400000             -0.0091150
     24.9011000              0.0414900
     14.0033000             -0.1272130
      7.8909000              0.0650280
      4.8456000              0.2695050
      2.3501200             -0.0189050
      1.4671700             -0.3462670
      0.7806710             -0.3651790
      0.3946960             -0.0511390
      0.1753230              0.4075980
      0.0788420              0.5982990
Pt    S
    103.6120000             -0.0140470
     64.6859000              0.0725050
     39.8400000             -0.1892580
     24.9011000              0.2492270
     14.0033000             -0.2112040
      7.8909000              1.3748360
      4.8456000             -4.3141010
      2.3501200              6.2274430
      1.4671700              0.2464040
      0.7806710             -8.7140170
      0.3946960              8.0961770
      0.1753230             -2.6016490
      0.0788420             -1.3052060
Pt    S
      0.0353890              1.0000000
Pt    S
      0.0159000              1.0000000
Pt    P
     37.9380000              0.0022880
     23.7097000             -0.0197140
     14.8236000              0.0680900
      5.7904600             -0.2834570
      1.6955600              0.4743470
      0.8984940              0.4685560
      0.4791880              0.1999420
      0.2565920              0.0374850
      0.1170930              0.0049230
      0.0536550             -0.0002350
Pt    P
     37.9380000             -0.0011220
     23.7097000              0.0110810
     14.8236000             -0.0414980
      5.7904600              0.1899730
      1.6955600             -0.4366320
      0.8984940             -0.4092230
      0.4791880              0.1550110
      0.2565920              0.6645690
      0.1170930              0.3881160
      0.0536550              0.0254450
Pt    P
     37.9380000             -0.0041670
     23.7097000              0.0265230
     14.8236000             -0.0799420
      5.7904600              0.3477530
      1.6955600             -1.1962950
      0.8984940             -0.1291690
      0.4791880              1.6717400
      0.2565920             -0.1548040
      0.1170930             -0.8066650
      0.0536550             -0.1591940
Pt    P
     37.9380000              0.0103860
     23.7097000             -0.0201920
     14.8236000             -0.0425740
      5.7904600              0.4853910
      1.6955600             -3.0474380
      0.8984940              3.9852690
      0.4791880             -0.7191050
      0.2565920             -1.8265930
      0.1170930              0.9270640
      0.0536550              0.3635220
Pt    P
     37.9380000             -0.0003110
     23.7097000              0.0043080
     14.8236000             -0.0177850
      5.7904600              0.0831780
      1.6955600             -0.1697580
      0.8984940             -0.1738130
      0.4791880             -0.0704300
      0.2565920              0.1836310
      0.1170930              0.4407300
      0.0536550              0.4297890
Pt    P
      0.0243160              1.0000000
Pt    P
      0.0110000              1.0000000
Pt    D
     64.4513000              0.0000680
     19.3509000             -0.0005040
     12.0833000              0.0083040
      5.9549800             -0.0611390
      1.9173700              0.1964910
      1.0249700              0.3325240
      0.5295130              0.3345920
      0.2633060              0.2408270
      0.1253540              0.1146710
Pt    D
     64.4513000              0.0000130
     19.3509000             -0.0007420
     12.0833000             -0.0189880
      5.9549800              0.1919930
      1.9173700             -1.6656810
      1.0249700              1.4998920
      0.5295130              0.6224520
      0.2633060             -1.3952750
      0.1253540              0.2067550
Pt    D
     64.4513000              0.0004210
     19.3509000             -0.0050290
     12.0833000              0.0243060
      5.9549800             -0.1285460
      1.9173700              0.6635180
      1.0249700              0.3912420
      0.5295130             -0.9712290
      0.2633060             -0.3239450
      0.1253540              0.5670810
Pt    D
     64.4513000             -0.0001260
     19.3509000              0.0011530
     12.0833000             -0.0110570
      5.9549800              0.0760890
      1.9173700             -0.2885010
      1.0249700             -0.4787580
      0.5295130             -0.0290100
      0.2633060              0.4365010
      0.1253540              0.4392350
Pt    D
      0.0558110              1.0000000
Pt    D
      0.0248000              1.0000000
Pt    F
      1.6660000              1.0000000
Pt    F
      0.7019000              1.0000000
Pt    F
      0.2958000              1.0000000
Pt    F
      0.1143000              1.0000000
Pt    G
      1.7070000              1.0000000
Pt    G
      0.6166000              1.0000000
Pt    G
      0.2661000              1.0000000
Pt    H
      1.1498000              1.0000000
Pt    H
      0.5162000              1.0000000
end


ecp "Pt_aug-cc-pVQZ-PP"
Pt nelec 60
Pt ul
2       1.00000000             0.00000000
Pt S
2      14.60450000           429.64608700
2       7.21828700            73.15688400
Pt P
2      11.57716200            88.02291700
2      10.88384300           175.99819600
2       6.42440300            13.68227400
2       5.22419800            27.41465100
Pt D
2       7.69961000            43.55785200
2       7.55080800            65.36910800
2       3.96116400             7.01859600
2       3.87277700            11.39173300
Pt F
2       3.37986900            10.71022000
2       3.32625500            14.27812500
Pt G
2       5.45202000           -11.65174900
2       5.41258500           -14.37552500
end
basis "Au_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Au    S
   1403.8400000              0.0000090
     98.8655000              0.0007400
     61.6103000             -0.0059430
     38.4670000              0.0384440
     24.0230000             -0.1847220
     14.9251000              0.4326540
      7.3979500             -0.3385500
      4.6219200             -0.6038720
      1.7196100              0.6213980
      0.9556040              0.6413890
      0.4955840              0.1742400
      0.2037700              0.0084930
      0.0883320              0.0015920
Au    S
   1403.8400000             -0.0000060
     98.8655000             -0.0006540
     61.6103000              0.0045960
     38.4670000             -0.0269110
     24.0230000              0.1284200
     14.9251000             -0.3115220
      7.3979500              0.2723770
      4.6219200              0.5006430
      1.7196100             -0.8481520
      0.9556040             -1.3047410
      0.4955840              1.4622140
      0.2037700              1.1438780
      0.0883320             -0.7584210
Au    S
   1403.8400000             -0.0000160
     98.8655000              0.0014070
     61.6103000             -0.0063250
     38.4670000             -0.0005930
     24.0230000              0.1074110
     14.9251000             -0.3455100
      7.3979500              0.2038070
      4.6219200              1.1112970
      1.7196100             -3.1991300
      0.9556040              0.8134510
      0.4955840              3.1814680
      0.2037700             -2.4541020
      0.0883320             -0.4960330
Au    S
   1403.8400000             -0.0000030
     98.8655000             -0.0002870
     61.6103000              0.0021480
     38.4670000             -0.0132580
     24.0230000              0.0639000
     14.9251000             -0.1539000
      7.3979500              0.1370550
      4.6219200              0.2150480
      1.7196100             -0.2974980
      0.9556040             -0.3719440
      0.4955840             -0.1326630
      0.2037700              0.3601880
      0.0883320              0.6234710
Au    S
   1403.8400000              0.0000380
     98.8655000             -0.0158500
     61.6103000              0.0864280
     38.4670000             -0.2655710
     24.0230000              0.6411340
     14.9251000             -1.0951470
      7.3979500              1.1586130
      4.6219200              1.0457890
      1.7196100             -8.3301350
      0.9556040             11.8469770
      0.4955840             -5.9776210
      0.2037700             -0.7003390
      0.0883320              3.1033340
Au    S
      0.0383800              1.0000000
Au    S
      0.0167000              1.0000000
Au    P
     38.2384000              0.0025440
     23.8975000             -0.0212200
     14.9411000              0.0745370
      6.0974600             -0.2904710
      1.7764500              0.4859980
      0.9433330              0.4668230
      0.5075860              0.1905620
      0.2788190              0.0368290
      0.1265610              0.0050260
      0.0576300             -0.0002420
Au    P
     38.2384000             -0.0013070
     23.8975000              0.0119300
     14.9411000             -0.0448560
      6.0974600              0.1909790
      1.7764500             -0.4386610
      0.9433330             -0.3960480
      0.5075860              0.1302710
      0.2788190              0.6604720
      0.1265610              0.4090810
      0.0576300              0.0306010
Au    P
     38.2384000             -0.0045570
     23.8975000              0.0286310
     14.9411000             -0.0879770
      6.0974600              0.3577880
      1.7764500             -1.2377500
      0.9433330             -0.0700640
      0.5075860              1.6256530
      0.2788190             -0.1061240
      0.1265610             -0.8142740
      0.0576300             -0.1729260
Au    P
     38.2384000              0.0106050
     23.8975000             -0.0205480
     14.9411000             -0.0480130
      6.0974600              0.4932400
      1.7764500             -3.1135120
      0.9433330              4.1463100
      0.5075860             -0.8180840
      0.2788190             -1.7883020
      0.1265610              0.8552750
      0.0576300              0.4014420
Au    P
     38.2384000             -0.0003580
     23.8975000              0.0046250
     14.9411000             -0.0194900
      6.0974600              0.0854730
      1.7764500             -0.1760270
      0.9433330             -0.1709450
      0.5075860             -0.0705780
      0.2788190              0.1781830
      0.1265610              0.4375940
      0.0576300              0.4357120
Au    P
      0.0258940              1.0000000
Au    P
      0.0116000              1.0000000
Au    D
     63.8112000              0.0000800
     20.7582000             -0.0007480
     12.9143000              0.0095170
      6.3557100             -0.0660540
      2.0708700              0.1946510
      1.1376900              0.3284690
      0.6067780              0.3311780
      0.3124420              0.2382780
      0.1540440              0.1126730
Au    D
     63.8112000              0.0009760
     20.7582000             -0.0111920
     12.9143000             -0.0000080
      6.3557100              0.2043670
      2.0708700             -2.0945970
      1.1376900              2.4496430
      0.6067780             -0.1199040
      0.3124420             -1.3458080
      0.1540440              0.4747170
Au    D
     63.8112000              0.0006710
     20.7582000             -0.0078160
     12.9143000              0.0333940
      6.3557100             -0.1592270
      2.0708700              0.8199200
      1.1376900              0.2962380
      0.6067780             -1.2094240
      0.3124420             -0.0975860
      0.1540440              0.6326270
Au    D
     63.8112000             -0.0001870
     20.7582000              0.0018800
     12.9143000             -0.0144830
      6.3557100              0.0924210
      2.0708700             -0.3364040
      1.1376900             -0.5298960
      0.6067780              0.0326050
      0.3124420              0.4869650
      0.1540440              0.3971970
Au    D
      0.0711190              1.0000000
Au    D
      0.0328000              1.0000000
Au    F
      1.8725000              1.0000000
Au    F
      0.7960000              1.0000000
Au    F
      0.3384000              1.0000000
Au    F
      0.1323000              1.0000000
Au    G
      1.9037000              1.0000000
Au    G
      0.7018000              1.0000000
Au    G
      0.3122000              1.0000000
Au    H
      1.2672000              1.0000000
Au    H
      0.5844000              1.0000000
end


ecp "Au_aug-cc-pVQZ-PP"
Au nelec 60
Au ul
2       1.0000000              0.0000000
Au S
2      13.5232180            426.6418670
2       6.2643840             36.8006680
Au P
2      11.4138670             87.0020910
2      10.3292150            174.0043700
2       5.7074240              8.8706100
2       4.8281650             17.9024380
Au D
2       7.4309630             49.8836550
2       8.3219900             74.6845490
2       4.6096420              6.4862270
2       3.5115070              9.5468210
Au F
2       3.0846390              8.7916400
2       3.0247430             11.6584560
Au G
2       3.9784420             -5.2343370
2       4.0114910             -6.7381420
end
basis "Hg_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (67s,52p,38d,4f,3g,2h) -> [7s,7p,6d,4f,3g,2h]
Hg    S
   8630.8100000              0.0000090
   1283.2600000              0.0000660
    283.3070000              0.0002510
     34.6635000              0.0149190
     21.5638000             -0.1362110
     13.4091000              0.4613660
      7.8202700             -0.3696460
      4.8853400             -0.6293820
      1.7671400              0.6764100
      0.9649210              0.6278350
      0.4918620              0.1403450
      0.2114770              0.0043010
      0.0913810              0.0002370
Hg    S
   8630.8100000              0.0000080
   1283.2600000              0.0000550
    283.3070000              0.0002390
     34.6635000              0.0101900
     21.5638000             -0.1020190
     13.4091000              0.3774670
      7.8202700             -0.3523890
      4.8853400             -0.5798870
      1.7671400              1.2286510
      0.9649210              1.1010790
      0.4918620             -1.8511230
      0.2114770             -0.8243020
      0.0913810              0.9526400
Hg    S
   8630.8100000              0.0000130
   1283.2600000              0.0000650
    283.3070000              0.0004170
     34.6635000              0.0070780
     21.5638000             -0.1058240
     13.4091000              0.4418890
      7.8202700             -0.2909040
      4.8853400             -1.2906930
      1.7671400              4.5311250
      0.9649210             -3.1426130
      0.4918620             -2.1864450
      0.2114770              3.5030800
      0.0913810             -0.9786360
Hg    S
   8630.8100000              0.0000090
   1283.2600000             -0.0005590
    283.3070000              0.0017000
     34.6635000             -0.2081090
     21.5638000              1.1201160
     13.4091000             -2.9639790
      7.8202700              4.5463850
      4.8853400             -1.7965670
      1.7671400             -7.5297170
      0.9649210             14.3323400
      0.4918620            -11.4744850
      0.2114770              4.7479960
      0.0913810             -0.3556550
Hg    S
   8630.8100000              0.0000040
   1283.2600000              0.0000250
    283.3070000              0.0000970
     34.6635000              0.0051520
     21.5638000             -0.0484270
     13.4091000              0.1726080
      7.8202700             -0.1646160
      4.8853400             -0.2168790
      1.7671400              0.3333150
      0.9649210              0.3795260
      0.4918620              0.0969840
      0.2114770             -0.3986080
      0.0913810             -0.6167610
Hg    S
      0.0396610              1.0000000
Hg    S
      0.0172000              1.0000000
Hg    P
     38.2938000              0.0026410
     23.9271000             -0.0212850
     14.9555000              0.0778820
      6.3153600             -0.2996290
      1.8977500              0.4796160
      1.0214900              0.4704650
      0.5518790              0.1985100
      0.2926970              0.0370840
      0.1304920              0.0038680
      0.0586130             -0.0000090
Hg    P
     38.2938000             -0.0011620
     23.9271000              0.0108590
     14.9555000             -0.0440970
      6.3153600              0.1881240
      1.8977500             -0.4085970
      1.0214900             -0.3911550
      0.5518790              0.0907750
      0.2926970              0.6711120
      0.1304920              0.4206810
      0.0586130              0.0315370
Hg    P
     38.2938000             -0.0045930
     23.9271000              0.0282990
     14.9555000             -0.0904990
      6.3153600              0.3639660
      1.8977500             -1.1777460
      1.0214900             -0.2063620
      0.5518790              1.6160990
      0.2926970              0.0022430
      0.1304920             -0.8518630
      0.0586130             -0.1487560
Hg    P
     38.2938000             -0.0075320
     23.9271000              0.0104010
     14.9555000              0.0657390
      6.3153600             -0.5283100
      1.8977500              3.1374050
      1.0214900             -3.9142240
      0.5518790              0.4368260
      0.2926970              1.9816000
      0.1304920             -0.9444140
      0.0586130             -0.3385740
Hg    P
     38.2938000             -0.0002970
     23.9271000              0.0041670
     14.9555000             -0.0192670
      6.3153600              0.0849230
      1.8977500             -0.1685650
      1.0214900             -0.1618750
      0.5518790             -0.0744770
      0.2926970              0.1721280
      0.1304920              0.4338950
      0.0586130              0.4398990
Hg    P
      0.0260970              1.0000000
Hg    P
      0.0116000              1.0000000
Hg    D
     70.1490000              0.0000870
     21.6955000             -0.0006170
     13.4986000              0.0095880
      6.7047800             -0.0672710
      2.1920000              0.2029970
      1.2171500              0.3331230
      0.6609710              0.3268120
      0.3488820              0.2283160
      0.1770630              0.1044170
Hg    D
     70.1490000             -0.0023960
     21.6955000              0.0314370
     13.4986000             -0.0451680
      6.7047800             -0.1681110
      2.1920000              2.4674650
      1.2171500             -3.5155560
      0.6609710              1.2021150
      0.3488820              1.0535060
      0.1770630             -0.7529190
Hg    D
     70.1490000             -0.0002170
     21.6955000              0.0020040
     13.4986000             -0.0161650
      6.7047800              0.1027230
      2.1920000             -0.4032390
      1.2171500             -0.5523160
      0.6609710              0.1242760
      0.3488820              0.5170710
      0.1770630              0.3493250
Hg    D
     70.1490000             -0.0007190
     21.6955000              0.0088660
     13.4986000             -0.0384430
      6.7047800              0.1785180
      2.1920000             -0.9959520
      1.2171500             -0.0997170
      0.6609710              1.3725970
      0.3488820             -0.1544020
      0.1770630             -0.6751060
Hg    D
      0.0842580              1.0000000
Hg    D
      0.0401000              1.0000000
Hg    F
      2.0585000              1.0000000
Hg    F
      0.8849000              1.0000000
Hg    F
      0.3804000              1.0000000
Hg    F
      0.1486000              1.0000000
Hg    G
      2.1063000              1.0000000
Hg    G
      0.7880000              1.0000000
Hg    G
      0.3606000              1.0000000
Hg    H
      1.3867000              1.0000000
Hg    H
      0.6541000              1.0000000
end


ecp "Hg_aug-cc-pVQZ-PP"
Hg nelec 60
Hg ul
2       1.0000000              0.0000000
Hg S
2      12.4130710            275.7747970
2       6.8979130             49.2678980
Hg P
2      11.3103200             80.5069840
2      10.2107730            161.0348240
2       5.9398040              9.0834160
2       5.0197550             18.3677730
Hg D
2       8.4078950             51.1372560
2       8.2140860             76.7074590
2       4.0126120              6.5618210
2       3.7953980              9.8180700
Hg F
2       3.2731060              9.4290010
2       3.2083210             12.4948560
Hg G
2       4.4852960             -6.3384140
2       4.5132000             -8.0998630
end
basis "Tl_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,12d,3f,2g) -> [7s,7p,5d,3f,2g]
Tl    S
   9675.5500000              0.0000030
   1471.4800000              0.0000230
    323.6480000              0.0001000
     33.8079000              0.0076940
     21.1316000             -0.0735260
     13.2091000              0.2690760
      8.2561100             -0.2594630
      5.1001400             -0.2291050
      1.8194300              0.4061680
      0.9669850              0.4373730
Tl    S
   9675.5500000              0.0000080
   1471.4800000              0.0000570
    323.6480000              0.0002270
     33.8079000              0.0216660
     21.1316000             -0.1958970
     13.2091000              0.6736200
      8.2561100             -0.5716760
      5.1001400             -0.6123440
      1.8194300              0.7595440
      0.9669850              0.6108060
Tl    S
      0.4663510              1.0000000
Tl    S
      0.2295180              1.0000000
Tl    S
      0.1040710              1.0000000
Tl    S
      0.0461250              1.0000000
Tl    S
      0.0159000              1.0000000
Tl    P
     42.5240000             -0.0001300
     21.3957000              0.0038550
     13.3737000             -0.0241430
      6.6133700              0.0857080
      2.0421700             -0.1471330
      1.1144900             -0.1420050
      0.5980060             -0.0747340
Tl    P
     42.5240000              0.0016050
     21.3957000             -0.0231590
     13.3737000              0.1117380
      6.6133700             -0.3464720
      2.0421700              0.4750730
      1.1144900              0.4863350
      0.5980060              0.2051390
Tl    P
      0.3003370              1.0000000
Tl    P
      0.1297770              1.0000000
Tl    P
      0.0564350              1.0000000
Tl    P
      0.0244930              1.0000000
Tl    P
      0.0081000              1.0000000
Tl    D
    185.9190000              0.0000240
     53.2156000              0.0002100
     10.5972000              0.0197150
      6.4569400             -0.0903940
      2.3923400              0.1875640
      1.4194500              0.3016200
      0.8390930              0.3078830
      0.4873300              0.2364080
Tl    D
      0.2763160              1.0000000
Tl    D
      0.1522660              1.0000000
Tl    D
      0.0677000              1.0000000
Tl    D
      0.0237000              1.0000000
Tl    F
      0.4263000              1.0000000
Tl    F
      0.1690000              1.0000000
Tl    F
      0.0605000              1.0000000
Tl    G
      0.3693000              1.0000000
Tl    G
      0.1527000              1.0000000
end


ecp "Tl_aug-cc-pVQZ-PP"
Tl nelec 60
Tl ul
2       1.0000000              0.0000000
Tl S
2      12.1678050            281.2846630
2       8.2949090             62.4342510
Tl P
2       7.1514920              4.6334080
2       5.1728650              9.3417560
2       9.8910720             72.2992530
2       9.0033910            144.5580370
Tl D
2       7.1302180             35.9430390
2       6.9269060             53.9095930
2       5.4175700             10.3819390
2       5.1386810             15.5838220
Tl F
2       5.6263990             15.8254880
2       5.5489520             21.1040210
2       2.8749460              2.9151270
2       2.8214510              3.8969030
Tl G
2       6.6790570             -7.4945340
2       6.7068350             -9.5405750
2       7.2092840             -7.7979920
2       7.0709640             -9.2595240
end
basis "Pb_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,12d,3f,2g) -> [7s,7p,5d,3f,2g]
Pb    S
   9368.3300000              0.0000060
   1366.9300000              0.0000440
    299.6820000              0.0001800
     34.8597000              0.0087420
     21.7889000             -0.0809920
     13.6200000              0.2979620
      8.5129500             -0.2957430
      5.3033200             -0.2414090
      1.9281600              0.4388870
      1.0360100              0.4846770
Pb    S
   9368.3300000              0.0000140
   1366.9300000              0.0001030
    299.6820000              0.0003790
     34.8597000              0.0232740
     21.7889000             -0.2034360
     13.6200000              0.6992140
      8.5129500             -0.6068410
      5.3033200             -0.6113920
      1.9281600              0.7652270
      1.0360100              0.6198080
Pb    S
      0.5012700              1.0000000
Pb    S
      0.2625190              1.0000000
Pb    S
      0.1221610              1.0000000
Pb    S
      0.0550880              1.0000000
Pb    S
      0.0216000              1.0000000
Pb    P
     59.0901000              0.0007160
     20.9197000             -0.0210820
     13.0777000              0.1270610
      6.8991000             -0.3722840
      2.1962700              0.4356630
      1.3048600              0.4357350
      0.7795720              0.2609470
Pb    P
     59.0901000             -0.0000890
     20.9197000              0.0043570
     13.0777000             -0.0328070
      6.8991000              0.1082010
      2.1962700             -0.1645190
      1.3048600             -0.1344040
      0.7795720             -0.1395560
Pb    P
      0.4244770              1.0000000
Pb    P
      0.1807330              1.0000000
Pb    P
      0.0797370              1.0000000
Pb    P
      0.0346490              1.0000000
Pb    P
      0.0137000              1.0000000
Pb    D
    174.5020000              0.0000430
     51.6379000              0.0003300
     12.8135000              0.0107550
      6.6654000             -0.0750940
      2.5892700              0.1806780
      1.5614100              0.3056960
      0.9312330              0.3147490
      0.5485470              0.2316090
Pb    D
      0.3182980              1.0000000
Pb    D
      0.1802510              1.0000000
Pb    D
      0.0832000              1.0000000
Pb    D
      0.0339000              1.0000000
Pb    F
      0.4413000              1.0000000
Pb    F
      0.1782000              1.0000000
Pb    F
      0.0723000              1.0000000
Pb    G
      0.3881000              1.0000000
Pb    G
      0.1746000              1.0000000
end


ecp "Pb_aug-cc-pVQZ-PP"
Pb nelec 60
Pb ul
2       1.0000000              0.0000000
Pb S
2      12.2963030            281.2854990
2       8.6326340             62.5202170
Pb P
2      10.2417900             72.2768970
2       8.9241760            144.5910830
2       6.5813420              4.7586930
2       6.2554030              9.9406210
Pb D
2       7.7543360             35.8485070
2       7.7202810             53.7243420
2       4.9702640             10.1152560
2       4.5637890             14.8337310
Pb F
2       3.8875120             12.2098920
2       3.8119630             16.1902910
Pb G
2       5.6915770             -9.0966650
2       5.7155670            -11.5319960
end
basis "Bi_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,12d,3f,2g) -> [7s,7p,5d,3f,2g]
Bi    S
   8131.0900000              0.0000140
   1225.7700000              0.0000950
    274.6720000              0.0003450
     37.6164000              0.0082520
     23.4804000             -0.0679190
     14.1065000              0.2810650
      8.8130500             -0.2932820
      5.5077800             -0.2634510
      2.0397700              0.4777720
      1.0944000              0.5285660
Bi    S
   8131.0900000              0.0000290
   1225.7700000              0.0002000
    274.6720000              0.0006840
     37.6164000              0.0202180
     23.4804000             -0.1593260
     14.1065000              0.6117260
      8.8130500             -0.5446530
      5.5077800             -0.6368840
      2.0397700              0.7716980
      1.0944000              0.6383670
Bi    S
      0.4915260              1.0000000
Bi    S
      0.2899030              1.0000000
Bi    S
      0.1381930              1.0000000
Bi    S
      0.0635850              1.0000000
Bi    S
      0.0253000              1.0000000
Bi    P
     99.5914000             -0.0001090
     19.8964000              0.0060230
     12.4376000             -0.0575250
      7.7740000              0.1354320
      4.8399500              0.0022100
      2.2547800             -0.1991240
      1.1804900             -0.2363190
Bi    P
     99.5914000              0.0003460
     19.8964000             -0.0199760
     12.4376000              0.1754460
      7.7740000             -0.3795560
      4.8399500             -0.0552620
      2.2547800              0.5288840
      1.1804900              0.5213240
Bi    P
      0.5942240              1.0000000
Bi    P
      0.2579700              1.0000000
Bi    P
      0.1128680              1.0000000
Bi    P
      0.0478850              1.0000000
Bi    P
      0.0183000              1.0000000
Bi    D
    176.9370000              0.0000560
     52.4668000              0.0004280
     13.7831000              0.0100960
      6.8512100             -0.0784360
      4.1778700              0.0128150
      2.6091900              0.2088140
      1.5516600              0.3416310
      0.8899020              0.3401010
Bi    D
      0.4852990              1.0000000
Bi    D
      0.2468940              1.0000000
Bi    D
      0.1044000              1.0000000
Bi    D
      0.0398000              1.0000000
Bi    F
      0.4803000              1.0000000
Bi    F
      0.2006000              1.0000000
Bi    F
      0.0811000              1.0000000
Bi    G
      0.4203000              1.0000000
Bi    G
      0.1800000              1.0000000
end


ecp "Bi_aug-cc-pVQZ-PP"
Bi nelec 60
Bi ul
2       1.0000000              0.0000000
Bi S
2      13.0430900            283.2642270
2       8.2216820             62.4719590
Bi P
2      10.4677770             72.0014990
2       9.1189010            144.0022770
2       6.7547910              5.0079450
2       6.2525920              9.9915500
Bi D
2       8.0814740             36.3962590
2       7.8905950             54.5976640
2       4.9555560              9.9842940
2       4.7045590             14.9814850
Bi F
2       4.2145460             13.7133830
2       4.1334000             18.1943080
Bi G
2       6.2057090            -10.2474430
2       6.2277820            -12.9557100
end
basis "Po_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,12d,3f,2g) -> [7s,7p,5d,3f,2g]
Po    S
   8913.2900000              0.0000250
   1338.9800000              0.0001710
    299.5380000              0.0006350
     51.1489000              0.0034610
     23.0156000             -0.0670340
     14.3765000              0.3079570
      8.9827900             -0.3475240
      5.6129200             -0.2562510
      2.1648400              0.5038280
      1.1753800              0.5738940
Po    S
   8913.2900000              0.0000470
   1338.9800000              0.0003310
    299.5380000              0.0011610
     51.1489000              0.0078990
     23.0156000             -0.1493470
     14.3765000              0.6382420
      8.9827900             -0.6170830
      5.6129200             -0.6051970
      2.1648400              0.7760860
      1.1753800              0.6473360
Po    S
      0.5448700              1.0000000
Po    S
      0.3132160              1.0000000
Po    S
      0.1516620              1.0000000
Po    S
      0.0699970              1.0000000
Po    S
      0.0274000              1.0000000
Po    P
    113.5570000             -0.0001330
     20.3639000              0.0056800
     12.7274000             -0.0611670
      7.9498400              0.1532440
      4.9647700             -0.0074000
      2.3013000             -0.2348380
      1.1954500             -0.2548390
Po    P
    113.5570000              0.0003870
     20.3639000             -0.0182550
     12.7274000              0.1747760
      7.9498400             -0.3987030
      4.9647700             -0.0318120
      2.3013000              0.5660470
      1.1954500              0.5102220
Po    P
      0.5928970              1.0000000
Po    P
      0.2732770              1.0000000
Po    P
      0.1204340              1.0000000
Po    P
      0.0512190              1.0000000
Po    P
      0.0203000              1.0000000
Po    D
    183.4470000              0.0000720
     54.1133000              0.0005560
     14.9758000              0.0092080
      6.9236000             -0.0828180
      3.7985900              0.0647560
      2.3040400              0.3002410
      1.3055400              0.3884360
      0.7270960              0.2808920
Po    D
      0.4032940              1.0000000
Po    D
      0.2306510              1.0000000
Po    D
      0.1093000              1.0000000
Po    D
      0.0487000              1.0000000
Po    F
      0.4894000              1.0000000
Po    F
      0.2002000              1.0000000
Po    F
      0.0887000              1.0000000
Po    G
      0.4074000              1.0000000
Po    G
      0.1943000              1.0000000
end


ecp "Po_aug-cc-pVQZ-PP"
Po nelec 60
Po ul
2       1.0000000              0.0000000
Po S
2      13.2772270            283.2447060
2       8.3995180             62.3964610
Po P
2      10.6656820             71.9917160
2       9.2837530            143.9718710
2       6.8727490              4.9496150
2       6.3261500              9.7404990
Po D
2       8.2148660             36.3783830
2       8.0086960             54.5627150
2       5.0552270              9.8894990
2       4.7825530             14.6938770
Po F
2       5.0132700             17.4282950
2       4.9846400             23.3803530
2       1.3267600              0.1633920
2       1.5287580              0.3245660
Po G
2       6.7715260            -11.5632940
2       6.7779250            -14.5097880
end
basis "At_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,12d,3f,2g) -> [7s,7p,5d,3f,2g]
At    S
   9090.2800000              0.0000190
   1373.0700000              0.0001270
    307.9500000              0.0004560
     48.0176000              0.0036750
     23.9099000             -0.0682060
     14.9334000              0.3173990
      9.3317100             -0.3637490
      5.8320600             -0.2725370
      2.2878700              0.5344320
      1.2498300              0.6128990
At    S
   9090.2800000              0.0000350
   1373.0700000              0.0002420
    307.9500000              0.0008150
     48.0176000              0.0084650
     23.9099000             -0.1473330
     14.9334000              0.6324150
      9.3317100             -0.6164060
      5.8320600             -0.6192580
      2.2878700              0.7851240
      1.2498300              0.6561210
At    S
      0.5753680              1.0000000
At    S
      0.3314590              1.0000000
At    S
      0.1633670              1.0000000
At    S
      0.0762100              1.0000000
At    S
      0.0297000              1.0000000
At    P
    124.6020000             -0.0001750
     20.8899000              0.0050450
     13.0585000             -0.0633590
      8.1606100              0.1679510
      5.0980800             -0.0150700
      2.3787600             -0.2661650
      1.2375500             -0.2690180
At    P
    124.6020000              0.0004680
     20.8899000             -0.0161240
     13.0585000              0.1711960
      8.1606100             -0.4088750
      5.0980800             -0.0164070
      2.3787600              0.5881720
      1.2375500              0.5009970
At    P
      0.6083250              1.0000000
At    P
      0.2897820              1.0000000
At    P
      0.1300040              1.0000000
At    P
      0.0560960              1.0000000
At    P
      0.0229000              1.0000000
At    D
    183.9130000              0.0000970
     54.5133000              0.0007290
     15.7516000              0.0094680
      7.0243700             -0.0900910
      4.3867400              0.0564460
      2.5615800              0.2838740
      1.5088200              0.3664450
      0.8921510              0.2844520
At    D
      0.5181700              1.0000000
At    D
      0.2837320              1.0000000
At    D
      0.1270000              1.0000000
At    D
      0.0542000              1.0000000
At    F
      0.5389000              1.0000000
At    F
      0.2287000              1.0000000
At    F
      0.1210000              1.0000000
At    G
      0.4363000              1.0000000
At    G
      0.2217000              1.0000000
end


ecp "At_aug-cc-pVQZ-PP"
At nelec 60
At ul
2       1.0000000              0.0000000
At S
2      30.2008320             49.9571580
2      13.6123060            283.2103710
2       8.5293400             62.2810520
At P
2      10.8540650             71.9823710
2       9.4682290            143.9035320
2       7.0311140              4.8717590
2       6.1438580              8.9830590
At D
2       8.3135150             36.3632370
2       7.9989650             54.5489700
2       5.1799660              9.7762850
2       4.9422260             14.2647550
At F
2       5.8121630             19.8701980
2       5.7537150             26.4164520
2       2.5134720              0.9949700
2       2.5362610              1.4907010
At G
2       9.8957780            -22.2232030
2       9.7373340            -26.7154760
2       3.0133310             -0.3730440
2       3.0977630             -0.4859460
end
basis "Rn_aug-cc-pVQZ-PP" SPHERICAL 
#basis SET: (25s,19p,12d,3f,2g) -> [7s,7p,5d,3f,2g]
Rn    S
  12715.6000000              0.0000280
   1913.3000000              0.0001950
    429.9560000              0.0007690
    100.9780000              0.0014970
     24.4708000             -0.0495930
     15.2922000              0.2895580
      9.5548300             -0.3680370
      5.9666100             -0.2733570
      2.3893900              0.5778810
      1.3188000              0.6296850
Rn    S
  12715.6000000              0.0000470
   1913.3000000              0.0003380
    429.9560000              0.0012800
    100.9780000              0.0027820
     24.4708000             -0.1004210
     15.2922000              0.5398240
      9.5548300             -0.5738560
      5.9666100             -0.6100000
      2.3893900              0.7932530
      1.3188000              0.6515970
Rn    S
      0.6257230              1.0000000
Rn    S
      0.3569110              1.0000000
Rn    S
      0.1775300              1.0000000
Rn    S
      0.0834340              1.0000000
Rn    S
      0.0320000              1.0000000
Rn    P
    131.7080000             -0.0002340
     21.4016000              0.0043660
     13.3826000             -0.0653500
      8.3688000              0.1823270
      5.2294500             -0.0236720
      2.4768500             -0.2899450
      1.3018000             -0.2800620
Rn    P
    131.7080000              0.0005850
     21.4016000             -0.0144380
     13.3826000              0.1700950
      8.3688000             -0.4225040
      5.2294500             -0.0017190
      2.4768500              0.6011580
      1.3018000              0.4927800
Rn    P
      0.6457100              1.0000000
Rn    P
      0.3128970              1.0000000
Rn    P
      0.1428530              1.0000000
Rn    P
      0.0625560              1.0000000
Rn    P
      0.0255000              1.0000000
Rn    D
    183.7300000              0.0001290
     54.6897000              0.0009490
     16.4255000              0.0101000
      7.3050000             -0.0873090
      4.2747700              0.0714520
      2.6114200              0.2953780
      1.5667400              0.3587310
      0.9609790              0.2561200
Rn    D
      0.5965350              1.0000000
Rn    D
      0.3420280              1.0000000
Rn    D
      0.1516000              1.0000000
Rn    D
      0.0597000              1.0000000
Rn    F
      0.5940000              1.0000000
Rn    F
      0.2684000              1.0000000
Rn    F
      0.1533000              1.0000000
Rn    G
      0.4763000              1.0000000
Rn    G
      0.2491000              1.0000000
end


ecp "Rn_aug-cc-pVQZ-PP"
Rn nelec 60
Rn ul
2       1.0000000              0.0000000
Rn S
2      30.1512420             49.9655510
2      14.5212410            283.0700000
2       8.0520380             62.0028700
Rn P
2      11.0099420             71.9691190
2       9.6176250            143.8605590
2       7.3360080              4.7147610
2       6.4062530              9.0130650
Rn D
2       8.3692200             36.3683650
2       8.1169750             54.5517610
2       5.3536560              9.6344870
2       5.0972120             14.3879020
Rn F
2       6.3485710             21.7972900
2       6.2959490             28.9468050
2       2.8821180              1.4473650
2       2.9080480              2.1779640
Rn G
2      11.0152050            -25.2280950
2      10.9098530            -30.5661210
2       3.4827610             -0.5748000
2       3.6004180             -0.7795380
end
