# BSE Version 0.11.dev17+g4fabcd53
# Data downloaded on 2024-11-21T16:45
# aug-cc-pVTZ-J version number 0
# Description: aug-cc-pVTZ-J
# Role: orbital
# 
#  If you downloaded data from the basis set
#  exchange or used the basis set exchange python library, please cite:
# 
# pritchard2019a
#     Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara
#             D., Windus, Theresa L.
#     A New Basis Set Exchange: An Open, Up-to-date Resource for the
#             Molecular Sciences Community
#     J. Chem. Inf. Model. 59, 4814-4820 (2019)
#     10.1021/acs.jcim.9b00725
# 
# feller1996a
#     Feller, David
#     The role of databases in support of computational chemistry
#             calculations
#     J. Comput. Chem. 17, 1571-1586 (1996)
#     10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
# 
# schuchardt2007a
#     Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong,
#             Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L.
#     Basis Set Exchange: A Community Database for Computational Sciences
#     J. Chem. Inf. Model. 47, 1045-1052 (2007)
#     10.1021/ci600510j
# 
# 
#  References for the basis set
# 
#  H,C-O
#      
#          enevoldsen1998a provasi2001a
# 
#  B,Al
#      
#          enevoldsen1998a provasi2010a
# 
#  F
#      
#          enevoldsen1998a barone2003a
# 
#  Si
#      
#          sauer2000a sauer2001a provasi2010a
# 
#  P,Cl
#      
#          provasi2010a
# 
#  S
#      
#          provasi2001a
# 
#  Sc-Zn
#      
#          hedegard2011a
# 
#  Se
#      
#          rusakov2010a
# 
# 
# 
# barone2003a
#     Barone, Verónica, Provasi, Patricio F., Peralta, Juan E., Snyder,
#             James P., Sauer, Stephan P. A., Contreras, Rubén H.
#     Substituent Effects on Scalar2J(19F,19F) and3J(19F,19F) NMR Couplings:
#             A Comparison of SOPPA and DFT Methods
#     J. Phys. Chem. A 107, 4748-4754 (2003)
#     10.1021/jp0300851
# 
# enevoldsen1998a
#     Enevoldsen, Thomas, Oddershede, Jens, Sauer, Stephan P. A.
#     Correlated calculations of indirect nuclear spin-spin coupling
#             constants using second-order polarization propagator
#             approximations: SOPPA and SOPPA(CCSD)
#     Theor. Chim. Acta 100, 275-284 (1998)
#     10.1007/s002140050388
# 
# hedegard2011a
#     Hedegård, Erik Donovan, Kongsted, Jacob, Sauer, Stephan P. A.
#     Optimized Basis Sets for Calculation of Electron Paramagnetic
#             Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the
#             3d Atoms Sc-Zn
#     J. Chem. Theory Comput. 7, 4077-4087 (2011)
#     10.1021/ct200587k
# 
# provasi2001a
#     Provasi, Patricio F., Aucar, Gustavo A., Sauer, Stephan P. A.
#     The effect of lone pairs and electronegativity on the indirect nuclear
#             spin-spin coupling constants in CH2X (X=CH2, NH, O, S):Ab
#             initiocalculations using optimized contracted basis sets
#     J. Chem. Phys. 115, 1324-1334 (2001)
#     10.1063/1.1379331
# 
# provasi2010a
#     Provasi, Patricio F., Sauer, Stephan P. A.
#     Optimized basis sets for the calculation of indirect nuclear spin-spin
#             coupling constants involving the atoms B, Al, Si, P, and Cl
#     J. Chem. Phys. 133, 054308 (2010)
#     10.1063/1.3465553
# 
# rusakov2010a
#     Rusakov, Yury Yu., Krivdin, Leonid B., Sauer, Stephan P. A., Levanova,
#             Ekaterina P., Levkovskaya, Galina G.
#     Structural trends of 77Se-1H spin-spin coupling constants and
#             conformational behavior of 2-substituted selenophenes
#     Magn. Reson. Chem. 48, 44-52 (2010)
#     10.1002/mrc.2537
# 
# sauer2000a
#     Sauer, Stephan P. A., Raynes, William T.
#     Unexpected differential sensitivity of nuclear spin-spin-coupling
#             constants to bond stretching in BH4-, NH4+, and SiH4
#     J. Chem. Phys. 113, 3121-3129 (2000)
#     10.1063/1.1287277
# 
# sauer2001a
#     Sauer, Stephan P. A., Raynes, William T., Nicholls, Robert A.
#     Nuclear spin-spin coupling in silane and its isotopomers: Ab initio
#             calculation and experimental investigation
#     J. Chem. Phys. 115, 5994-6006 (2001)
#     10.1063/1.1398091
# 
# # 
basis "H_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (10s,3p,1d) -> [6s,3p,1d]
H    S
  66145.0000000              0.4137E-06
   9950.0000000              0.3097E-05
   1496.0000000              0.00004256
    225.0000000              0.0003665
     33.8700000              0.0047090
H    S
      5.0950000              1.00000000
H    S
      1.1590000              1.00000000
H    S
      0.3258000              1.00000000
H    S
      0.1027000              1.00000000
H    S
      0.0252600              1.00000000
H    P
      1.4070000              1.00000000
H    P
      0.3880000              1.00000000
H    P
      0.1020000              1.00000000
H    D
      1.0570000              1.00000000
end
basis "B_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (15s,6p,3d,1f) -> [9s,5p,3d,1f]
B    S
10813498.0000000             0.4393E-07
1621926.0000000              0.3292E-06
 243274.0000000              0.4549E-05
  36488.0000000              0.00003932
   5473.0000000              0.0005115
    820.9000000              0.0043260
    186.8000000              0.0218900
B    S
     52.8300000              1.00000000
B    S
     17.0800000              1.00000000
B    S
      5.9990000              1.00000000
B    S
      2.2080000              1.00000000
B    S
      0.5879000              1.00000000
B    S
      0.2415000              1.00000000
B    S
      0.0861000              1.00000000
B    S
      0.0291400              1.00000000
B    P
     12.0500000              0.0079610
      2.6130000              0.0449300
B    P
      0.7475000              1.00000000
B    P
      0.2385000              1.00000000
B    P
      0.0769800              1.00000000
B    P
      0.0209600              1.00000000
B    D
      0.6610000              1.00000000
B    D
      0.1990000              1.00000000
B    D
      0.0604000              1.00000000
B    F
      0.4900000              1.00000000
end
basis "C_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (15s,6p,3d,1f) -> [9s,5p,3d,1f]
C    S
16289729.0000000             0.4196E-07
2442668.0000000              0.3147E-06
 366281.0000000              0.4349E-05
  54924.0000000              0.00003761
   8236.0000000              0.0004893
   1235.0000000              0.0041430
    280.8000000              0.0210300
C    S
     79.2700000              1.00000000
C    S
     25.5900000              1.00000000
C    S
      8.9970000              1.00000000
C    S
      3.3190000              1.00000000
C    S
      0.9059000              1.00000000
C    S
      0.3643000              1.00000000
C    S
      0.1285000              1.00000000
C    S
      0.0440200              1.00000000
C    P
     18.7100000              0.00964100
      4.1330000              0.05747000
C    P
      1.2000000              1.00000000
C    P
      0.3827000              1.00000000
C    P
      0.1209000              1.00000000
C    P
      0.0356900              1.00000000
C    D
      1.0970000              1.00000000
C    D
      0.3180000              1.00000000
C    D
      0.1000000              1.00000000
C    F
      0.7610000              1.00000000
end
basis "N_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (15s,6p,3d,1f) -> [9s,5p,3d,1f]
N    S
22610777.0000000             0.4127E-07
3389636.0000000              0.3096E-06
 508148.0000000              0.4282E-05
  76177.0000000              0.00003702
  11420.0000000              0.0004820
   1712.0000000              0.0040810
    389.3000000              0.0207300
N    S
    110.0000000              1.00000000
N    S
     35.5700000              1.00000000
N    S
     12.5400000              1.00000000
N    S
      4.6440000              1.00000000
N    S
      1.2930000              1.00000000
N    S
      0.5118000              1.00000000
N    S
      0.1787000              1.00000000
N    S
      0.0576000              1.00000000
N    P
     26.6300000              0.01039000
      5.9480000              0.06324000
N    P
      1.7420000              1.00000000
N    P
      0.5550000              1.00000000
N    P
      0.1725000              1.00000000
N    P
      0.0491000              1.00000000
N    D
      1.6540000              1.00000000
N    D
      0.4690000              1.00000000
N    D
      0.1510000              1.00000000
N    F
      1.0930000              1.00000000
end
basis "O_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (15s,6p,3d,1f) -> [9s,5p,3d,1f]
O    S
30307833.0000000             0.4018E-07
4545186.0000000              0.3012E-06
 681629.0000000              0.4163E-05
 102222.0000000              0.00003599
  15330.0000000              0.0004683
   2299.0000000              0.0039650
    522.4000000              0.0202000
O    S
    147.3000000              1.00000000
O    S
     47.5500000              1.00000000
O    S
     16.7600000              1.00000000
O    S
      6.2070000              1.00000000
O    S
      1.7520000              1.00000000
O    S
      0.6882000              1.00000000
O    S
      0.2384000              1.00000000
O    S
      0.0737600              1.00000000
O    P
     34.4600000              0.01193000
      7.7490000              0.07277000
O    P
      2.2800000              1.00000000
O    P
      0.7156000              1.00000000
O    P
      0.2140000              1.00000000
O    P
      0.0597400              1.00000000
O    D
      2.3140000              1.00000000
O    D
      0.6450000              1.00000000
O    D
      0.2140000              1.00000000
O    F
      1.4280000              1.00000000
end
basis "F_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (15s,6p,3d,1f) -> [9s,5p,3d,1f]
F    S
38624049.0000000             0.4002E-07
5789645.0000000              0.3000E-06
 867853.0000000              0.4152E-05
 130088.0000000              0.00003589
  19500.0000000              0.0004675
   2923.0000000              0.0039590
    664.5000000              0.0201600
F    S
    187.5000000              1.00000000
F    S
     60.6200000              1.00000000
F    S
     21.4200000              1.00000000
F    S
      7.9500000              1.00000000
F    S
      2.2570000              1.00000000
F    S
      0.8815000              1.00000000
F    S
      0.3041000              1.00000000
F    S
      0.0915800              1.00000000
F    P
     43.8800000              0.01602000
      9.9260000              0.10050000
F    P
      2.9300000              1.00000000
F    P
      0.9132000              1.00000000
F    P
      0.2672000              1.00000000
F    P
      0.0736100              1.0000000
F    D
      3.1070000              1.00000000
F    D
      0.8550000              1.00000000
F    D
      0.2920000              1.00000000
F    F
      1.9170000              1.00000000
end
basis "Al_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (32s,15p,6d,1f) -> [10s,7p,6d,1f]
Al    S
408304972.0000000           -0.5332E-08
61156336.0000000            -0.3985E-07
9160058.0000000             -0.5542E-06
1372002.0000000             -0.4781E-05
 205500.0000000             -0.00006254
  30780.0000000             -0.0005319
   7006.0000000             -0.0027570
   1985.0000000             -0.0114800
    649.1000000             -0.0398100
    235.0000000             -0.1150000
     91.6200000             -0.2609000
     37.6700000             -0.3964000
Al    S
408304972.0000000           -0.1384E-08
61156336.0000000            -0.1037E-07
9160058.0000000             -0.1439E-06
1372002.0000000             -0.1243E-05
 205500.0000000             -0.00001624
  30780.0000000             -0.0001384
   7006.0000000             -0.0007173
   1985.0000000             -0.0030120
    649.1000000             -0.0106000
    235.0000000             -0.0321300
     91.6200000             -0.0803000
     37.6700000             -0.1568000
Al    S
     15.9100000              1.00000000
Al    S
      5.8500000              1.00000000
Al    S
      2.5420000              1.00000000
Al    S
      1.0570000              1.00000000
Al    S
      0.2931000              1.00000000
Al    S
      0.1455000              1.00000000
Al    S
      0.0565000              1.00000000
Al    S
      0.0221000              1.00000000
Al    P
    444.4000000              0.0000630
    105.1000000              0.0005600
     33.4700000              0.0024020
     12.3300000              0.0084530
      4.8690000              0.0136500
Al    P
    444.4000000              0.0016260
    105.1000000              0.0130500
     33.4700000              0.0611600
     12.3300000              0.1876000
      4.8690000              0.3600000
Al    P
      1.9610000              1.00000000
Al    P
      0.7834000              1.00000000
Al    P
      0.1888000              1.0000000
Al    P
      0.0555700              1.0000000
Al    P
      0.0146000              1.0000000
Al    D
      9.4950000              1.00000000
Al    D
      3.1080000              1.00000000
Al    D
      1.0170000              1.00000000
Al    D
      0.3330000              1.00000000
Al    D
      0.1090000              1.00000000
Al    D
      0.0356000              1.00000000
Al    F
      0.2440000              1.00000000
end
basis "Si_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (32s,15p,6d,1f) -> [10s,7p,6d,1f]
Si    S
505883534.0000000            0.4916E-08
75793221.0000000             0.3676E-07
11355602.0000000             0.5106E-06
1701335.0000000              0.4406E-05
 254900.0000000              0.00005758
  38190.0000000              0.0004900
   8690.0000000              0.0025400
   2462.0000000              0.0105900
    804.8000000              0.0368700
    291.3000000              0.1075000
    113.6000000              0.2479000
     46.7500000              0.3909000
Si    S
505883534.0000000           -0.1306E-08
75793221.0000000            -0.9772E-08
11355602.0000000            -0.1357E-06
1701335.0000000             -0.1171E-05
 254900.0000000             -0.00001531
  38190.0000000             -0.0001303
   8690.0000000             -0.0006766
   2462.0000000             -0.0028390
    804.8000000             -0.0100400
    291.3000000             -0.0305400
    113.6000000             -0.0776000
     46.7500000             -0.1540000
Si    S
     19.8200000              1.00000000
Si    S
      7.7080000              1.00000000
Si    S
      3.3400000              1.00000000
Si    S
      1.4020000              1.00000000
Si    S
      0.4387000              1.00000000
Si    S
      0.2070000              1.00000000
Si    S
      0.0794400              1.00000000
Si    S
      0.0330000              1.00000000
Si    P
    481.5000000             -0.0002972
    113.9000000             -0.0024930
     36.2300000             -0.0111800
     13.3400000             -0.0363100
      5.2520000             -0.0615400
Si    P
    481.5000000              0.0019200
    113.9000000              0.0153500
     36.2300000              0.0714100
     13.3400000              0.2129000
      5.2520000              0.3903000
Si    P
      2.1200000              1.00000000
Si    P
      0.8561000              1.00000000
Si    P
      0.2528000              1.00000000
Si    P
      0.0788900              1.00000000
Si    P
      0.0237000              1.00000000
Si    D
     13.3164000              1.00000000
Si    D
      4.4019000              1.00000000
Si    D
      1.4551000              1.00000000
Si    D
      0.4810000              1.00000000
Si    D
      0.1590000              1.00000000
Si    D
      0.0556000              1.00000000
Si    F
      0.3360000              1.00000000
end
basis "P_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (32s,15p,6d,1f) -> [10s,7p,6d,1f]
P    S
620257056.0000000            0.4535E-08
92919431.0000000             0.3392E-07
13920068.0000000             0.4711E-06
2085336.0000000              0.4066E-05
 312400.0000000              0.00005315
  46800.0000000              0.0004524
  10650.0000000              0.0023450
   3018.0000000              0.0097880
    986.8000000              0.0341400
    357.4000000              0.1002000
    139.6000000              0.2344000
     57.6300000              0.3824000
P    S
620257056.0000000           -0.1231E-08
92919431.0000000            -0.9196E-08
13920068.0000000            -0.1279E-06
2085336.0000000             -0.1103E-05
 312400.0000000             -0.00001442
  46800.0000000             -0.0001227
  10650.0000000             -0.0006379
   3018.0000000             -0.0026740
    986.8000000             -0.0094870
    357.4000000             -0.0289200
    139.6000000             -0.0744300
     57.6300000             -0.1498000
P    S
     24.6000000              1.00000000
P    S
     10.1200000              1.00000000
P    S
      4.2830000              1.00000000
P    S
      1.8050000              1.00000000
P    S
      0.6158000              1.00000000
P    S
      0.2782000              1.00000000
P    S
      0.1055000              1.00000000
P    S
      0.0409000              1.00000000
P    P
    504.9000000              0.0023360
    119.4000000              0.0185200
     37.9600000              0.0849300
     13.9500000              0.2443000
      5.4570000              0.4227000
P    P
    504.9000000             -0.0004061
    119.4000000             -0.0032790
     37.9600000             -0.0150600
     13.9500000             -0.0453600
      5.4570000             -0.0787100
P    P
      2.1770000              1.00000000
P    P
      0.8010000              1.00000000
P    P
      0.2877000              1.00000000
P    P
      0.0971400              1.00000000
P    P
      0.0307000              1.00000000
P    D
     17.9000000              1.00000000
P    D
      5.9400000              1.00000000
P    D
      1.9700000              1.00000000
P    D
      0.6520000              1.00000000
P    D
      0.2160000              1.00000000
P    D
      0.0775000              1.00000000
P    F
      0.4520000              1.00000000
end
basis "S_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (32s,15p,6d,1f) -> [10s,7p,6d,1f]
S    S
742396769.0000000            0.4264E-08
111230523.0000000            0.3185E-07
16665252.0000000             0.4429E-06
2496892.0000000              0.3819E-05
 374100.0000000              0.00004994
  56050.0000000              0.0004247
  12760.0000000              0.0022030
   3615.0000000              0.0091970
   1183.0000000              0.0321100
    428.8000000              0.0946800
    167.8000000              0.2236000
     69.4700000              0.3744000
S    S
742396769.0000000           -0.1178E-08
111230523.0000000           -0.8783E-08
16665252.0000000            -0.1224E-06
2496892.0000000             -0.1053E-05
 374100.0000000             -0.00001380
  56050.0000000             -0.0001172
  12760.0000000             -0.0006101
   3615.0000000             -0.0025540
   1183.0000000             -0.0090800
    428.8000000             -0.0277000
    167.8000000             -0.0719500
     69.4700000             -0.1464000
S    S
     29.8400000              1.00000000
S    S
     12.7200000              1.00000000
S    S
      5.2440000              1.00000000
S    S
      2.2190000              1.00000000
S    S
      0.7767000              1.00000000
S    S
      0.3490000              1.00000000
S    S
      0.1322000              1.00000000
S    S
      0.0497000              1.00000000
S    P
    574.4000000              0.0024260
    135.8000000              0.0193000
     43.1900000              0.0886900
     15.8700000              0.2550000
      6.2080000              0.4348000
S    P
    574.4000000             -0.0005919
    135.8000000             -0.0047070
     43.1900000             -0.0222200
     15.8700000             -0.0652500
      6.2080000             -0.1186000
S    P
      2.4830000              1.00000000
S    P
      0.8688000              1.00000000
S    P
      0.3229000              1.00000000
S    P
      0.1098000              1.00000000
S    P
      0.0351000              1.00000000
S    D
     23.1142000              1.00000000
S    D
      7.5918000              1.00000000
S    D
      2.4935000              1.00000000
S    D
      0.8190000              1.00000000
S    D
      0.2690000              1.00000000
S    D
      0.1010000              1.00000000
S    F
      0.5570000              1.00000000
end
basis "Cl_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (32s,15p,6d,1f) -> [10s,7p,6d,1f]
Cl    S
905429579.3900000            0.3875E-08
135645698.6600000            0.2898E-07
20321575.5090000             0.4026E-06
3044449.1439000              0.3474E-05
 456100.0000000              0.00004541
  68330.00000000             0.0003865
  15550.00000000             0.0020050
   4405.00000000             0.0083900
   1439.00000000             0.0294600
    520.40000000             0.0878400
    203.10000000             0.2115000
     83.96000000             0.3654000
Cl    S
905429579.3900000            0.1087E-08
135645698.6600000            0.8107E-08
20321575.5090000             0.1130E-06
3044449.1439000              0.9724E-06
 456100.0000000              0.00001274
  68330.00000000             0.0001082
  15550.00000000             0.0005639
   4405.00000000             0.0023620
   1439.00000000             0.0084550
    520.40000000             0.0259600
    203.10000000             0.0686100
     83.96000000             0.1419000
Cl    S
     36.20000000             1.00000000
Cl    S
     15.83000000             1.00000000
Cl    S
      6.33400000             1.00000000
Cl    S
      2.69400000             1.00000000
Cl    S
      0.97680000             1.00000000
Cl    S
      0.43130000             1.00000000
Cl    S
      0.16250000             1.00000000
Cl    S
      0.05910000             1.00000000
Cl    P
    663.30000000             0.0024070
    156.80000000             0.0192300
     49.98000000             0.0886100
     18.42000000             0.2563000
      7.24000000             0.4375000
Cl    P
    663.30000000            -0.0006343
    156.80000000            -0.0050470
     49.98000000            -0.0240300
     18.42000000            -0.0707300
      7.24000000            -0.1306000
Cl    P
      2.92200000             1.00000000
Cl    P
      1.02200000             1.00000000
Cl    P
      0.38180000             1.00000000
Cl    P
      0.13010000             1.00000000
Cl    P
      0.04190000             1.00000000
Cl    D
     29.4070466440           1.00000000
Cl    D
      9.6711510932           1.00000000
Cl    D
      3.1805697674           1.00000000
Cl    D
      1.0460000000           1.00000000
Cl    D
      0.3440000000           1.00000000
Cl    D
      0.1350000000           1.00000000
Cl    F
      0.7060000000           1.00000000
end
basis "Sc_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Sc    S
5400187546.0000000           0.00000000070900
808649286.0000000            0.00000000529998
121090918.1000000            0.00000007381977
18132719.2100000             0.00000063606602
2715278.0000000              0.00000833468500
 406598.4000000              0.00007095245670
  92530.0400000              0.00036922113939
  26207.9200000              0.00155979188397
   8549.4290000              0.00564831025376
   3085.9750000              0.01809794584000
   1203.1720000              0.05161657082748
Sc    S
5400187546.0000000          -0.00000000020591
808649286.0000000           -0.00000000155034
121090918.1000000           -0.00000002139589
18132719.2100000            -0.00000018575493
2715278.0000000             -0.00000241754592
 406598.4000000             -0.00002071794196
  92530.0400000             -0.00010691234645
  26207.9200000             -0.00045749963439
   8549.4290000             -0.00163870379031
   3085.9750000             -0.00539925531028
   1203.1720000             -0.01541275697786
Sc    S
5400187546.0000000          -0.00000000007359
808649286.0000000           -0.00000000055492
121090918.1000000           -0.00000000770816
18132719.2100000            -0.00000006656606
2715278.0000000             -0.00000087053902
 406598.4000000             -0.00000742569902
  92530.0400000             -0.00003856133916
  26207.9200000             -0.00016367985385
   8549.4290000             -0.00059264348450
   3085.9750000             -0.00192995323796
   1203.1720000             -0.00560919085363
Sc    S
    498.4869000              1.0000000
Sc    S
    216.7360000              1.0000000
Sc    S
     97.8747600              1.0000000
Sc    S
     45.2043300              1.0000000
Sc    S
     20.2118700              1.0000000
Sc    S
      9.5747510              1.0000000
Sc    S
      4.5403460              1.0000000
Sc    S
      1.9956870              1.0000000
Sc    S
      0.9422150              1.0000000
Sc    S
      0.4178450              1.0000000
Sc    S
      0.0957610              1.0000000
Sc    S
      0.0513510              1.0000000
Sc    S
      0.0238780              1.0000000
Sc    S
      1.110000E-02           1.0000000
Sc    P
  44742.9760600             -0.00000299236038
  10592.1900000             -0.00003930428147
   2507.5330000             -0.00041562122224
    814.4571000             -0.00216714393728
    311.5195000             -0.01030820636545
    131.9617000             -0.03443645148482
     59.9871800             -0.09670511787959
     28.6625000             -0.20864444532851
     14.1085100             -0.32331437626300
      7.1037060             -0.32315817617108
Sc    P
  44742.9760600              0.00000096312900
  10592.1900000              0.00001428445600
   2507.5330000              0.00014059133400
    814.4571000              0.00078221761600
    311.5195000              0.00352654822200
    131.9617000              0.01258733274800
     59.9871800              0.03436618681300
     28.6625000              0.08168069948200
     14.1085100              0.12296776037400
      7.1037060              0.13503413212000
Sc    P
      3.6092000              1.0000000
Sc    P
      1.7760700              1.0000000
Sc    P
      0.8547600              1.0000000
Sc    P
      0.4022390              1.0000000
Sc    P
      0.1546650              1.0000000
Sc    P
      0.0649450              1.0000000
Sc    P
      0.0263590              1.0000000
Sc    P
      1.066000E-02           1.0000000
Sc    D
    173.104303800            0.00013624376199
     50.5138000              0.00207238024124
     14.7405000              0.01508037162950
      5.1950000              0.05103084091121
Sc    D
      2.0284600              1.0000000
Sc    D
      0.8040860              1.0000000
Sc    D
      0.3076890              1.0000000
Sc    D
      0.1113920              1.0000000
Sc    D
      0.0373520              1.0000000
Sc    D
      1.244000E-02           1.0000000
Sc    F
      0.7267000              1.0000000
Sc    F
      0.1665000              1.0000000
Sc    F
      4.063000E-02           1.0000000
Sc    G
      0.4187000              1.0000000
Sc    G
      9.473000E-02           1.0000000
end
basis "Ti_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Ti    S
5995240645.0000000           0.00000000070001
897767619.8000000            0.00000000522908
134437756.0000000            0.00000007282011
20131612.9500000             0.00000062759955
3014643.0000000              0.00000822171714
 451432.9000000              0.00006999832242
 102733.8000000              0.00036422736279
  29098.1700000              0.00153881617985
   9492.3300000              0.00557265191762
   3426.3460000              0.01786084627543
   1335.8960000              0.05097660420617
Ti    S
5995240645.0000000           0.00000000020485
897767619.8000000            0.00000000154085
134437756.0000000            0.00000002128704
20131612.9500000             0.00000018471355
3014643.0000000              0.00000240509931
 451432.9000000              0.00002059960004
 102733.8000000              0.00010638788437
  29098.1700000              0.00045475795047
   9492.3300000              0.00163132523308
   3426.3460000              0.00536660200989
   1335.8960000              0.01536244762098
Ti    S
5995240645.0000000           0.00000000007557
897767619.8000000            0.00000000056830
134437756.0000000            0.00000000789073
20131612.9500000             0.00000006816602
3014643.0000000              0.00000089107247
 451432.9000000              0.00000760315128
 102733.8000000              0.00003946890685
  29098.1700000              0.00016760684325
   9492.3300000              0.00060659749824
   3426.3460000              0.00197707149865
   1335.8960000              0.00574577574817
Ti    S
    553.5026000              1.0000000
Ti    S
    240.6925000              1.0000000
Ti    S
    108.7293000              1.0000000
Ti    S
     50.2645700              1.0000000
Ti    S
     22.5800400              1.0000000
Ti    S
     10.7143200              1.0000000
Ti    S
      5.0935460              1.0000000
Ti    S
      2.2441830              1.0000000
Ti    S
      1.0595700              1.0000000
Ti    S
      0.4688490              1.0000000
Ti    S
      0.1061430              1.0000000
Ti    S
      0.0552620              1.0000000
Ti    S
      0.0254650              1.0000000
Ti    S
      0.0117300              1.0000000
Ti    P
  50318.8388700              0.00000292240112
  11912.0300000              0.00003884893882
   2819.9470000              0.00040793328891
    915.9479000              0.00214353074768
    350.3842000              0.01014901783959
    148.4825000              0.03419833682451
     67.5394400              0.09627197303897
     32.3033200              0.20941716856342
     15.9278600              0.32677010609629
      8.0380350              0.32735987729500
Ti    P
  50318.8388700              0.00000097389482
  11912.0300000              0.00001442526406
   2819.9470000              0.00014213820381
    915.9479000              0.00079139402416
    350.3842000              0.00357628169833
    148.4825000              0.01279497463196
     67.5394400              0.03526000378067
     32.3033200              0.08405452244497
     15.9278600              0.12838228563560
      8.0380350              0.14043333712189
Ti    P
      4.0939160              1.0000000
Ti    P
      2.0223900              1.0000000
Ti    P
      0.9761020              1.0000000
Ti    P
      0.4595950              1.0000000
Ti    P
      0.1771520              1.0000000
Ti    P
      0.0735170              1.0000000
Ti    P
      0.0294010              1.0000000
Ti    P
      0.0117600              1.0000000
Ti    D
    217.753530900            0.00025508501510
     64.0130000              0.00379768368590
     18.8179000              0.02939079979023
      6.7287000              0.10134735336131
Ti    D
      2.6641300              1.0000000
Ti    D
      1.0786800              1.0000000
Ti    D
      0.4232090              1.0000000
Ti    D
      0.1559990              1.0000000
Ti    D
      0.0518840              1.0000000
Ti    D
      0.0172600              1.0000000
Ti    F
      1.2483000              1.0000000
Ti    F
      0.2836000              1.0000000
Ti    F
      0.0826600              1.0000000
Ti    G
      0.7251000              1.0000000
Ti    G
      0.2114800              1.0000000
end
basis "V_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
V    S
6606283572.0000000          -0.00000000069300
989266134.2000000           -0.00000000517903
148138885.3000000           -0.00000007214548
22183241.2600000            -0.00000062161017
3321857.0000000             -0.00000814556161
 497435.6000000             -0.00006934184291
 113202.7000000             -0.00036083576226
  32063.3300000             -0.00152449982215
  10459.6200000             -0.00552106690949
   3775.5060000             -0.01769970960528
   1472.0400000             -0.05054022482545
V    S
6606283572.0000000           0.00000000020404
989266134.2000000            0.00000000153930
148138885.3000000            0.00000002128109
22183241.2600000             0.00000018448742
3321857.0000000              0.00000240422153
 497435.6000000              0.00002057798230
 113202.7000000              0.00010636603478
  32063.3300000              0.00045419307714
  10459.6200000              0.00163153555418
   3775.5060000              0.00535956070543
   1472.0400000              0.01538020666197
V    S
6606283572.0000000          -0.00000000007615
989266134.2000000           -0.00000000057009
148138885.3000000           -0.00000000791217
22183241.2600000            -0.00000006837209
3321857.0000000             -0.00000089360034
 497435.6000000             -0.00000762714382
 113202.7000000             -0.00003957381343
  32063.3300000             -0.00016817528812
  10459.6200000             -0.00060813802704
   3775.5060000             -0.00198469148632
   1472.0400000             -0.00576321311997
V    S
    609.9331000              1.0000000
V    S
    265.2634000              1.0000000
V    S
    119.8607000              1.0000000
V    S
     55.4489100              1.0000000
V    S
     24.9837200              1.0000000
V    S
     11.8805600              1.0000000
V    S
      5.6603110              1.0000000
V    S
      2.4957030              1.0000000
V    S
      1.1778660              1.0000000
V    S
      0.5200440              1.0000000
V    S
      0.1159650              1.0000000
V    S
      0.0589380              1.0000000
V    S
      0.0269460              1.0000000
V    S
      0.0123200              1.0000000
V    P
  56069.6287300             -0.00000284985900
  13273.2000000             -0.00003828183215
   3142.1260000             -0.00039942542205
   1020.5880000             -0.00211325575355
    390.4407000             -0.00996511082924
    165.5043000             -0.03381897476893
     75.3200600             -0.09541086605366
     36.0550300             -0.20880706536316
     17.8043600             -0.32729896053814
      9.0029290             -0.32760004844800
V    P
  56069.6287300             -0.00000095072658
  13273.2000000             -0.00001413570067
   3142.1260000             -0.00013897745889
   1020.5880000             -0.00077637203760
    390.4407000             -0.00350662207279
    165.5043000             -0.01259802735472
     75.3200600             -0.03491144816453
     36.0550300             -0.08358195962798
     17.8043600             -0.12860940069456
      9.0029290             -0.14052928441556
V    P
      4.5945440              1.0000000
V    P
      2.2767600              1.0000000
V    P
      1.1011780              1.0000000
V    P
      0.5186380              1.0000000
V    P
      0.2005650              1.0000000
V    P
      0.0812910              1.0000000
V    P
      0.0317950              1.0000000
V    P
      0.0124400              1.0000000
V    D
    262.854390700            0.00021641171081
     77.6115000              0.00322889687920
     22.9159000              0.02582024185118
      8.2795400              0.09113499109552
V    D
      3.3099300              1.0000000
V    D
      1.3586300              1.0000000
V    D
      0.5413500              1.0000000
V    D
      0.2023560              1.0000000
V    D
      0.0675680              1.0000000
V    D
      0.0225600              1.0000000
V    F
      1.7749000              1.0000000
V    F
      0.4125000              1.0000000
V    F
      0.1311200              1.0000000
V    G
      1.1368000              1.0000000
V    G
      0.3846500              1.0000000
end
basis "Cr_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Cr    S
12289145322.0000000         -3.55986E-10
1840090021.0000000          -2.65389E-09
275522113.0000000           -3.69395E-08
41254739.6500000            -3.18849E-07
6177194.0000000             -0.00000417318499
 924929.5000000             -0.00003555840100
 210486.5000000             -0.00018507037372
  59620.0500000             -0.00078254947238
  19450.7600000             -0.00284541301926
   7022.0560000             -0.00919901790122
   2738.7630000             -0.02690690538251
Cr    S
12289145322.0000000         -1.05484E-10
1840090021.0000000          -7.85162E-10
275522113.0000000           -1.09684E-08
41254739.6500000            -9.43568E-08
6177194.0000000             -0.00000123875347
 924929.5000000             -0.00001052454622
 210486.5000000             -0.00005500454573
  59620.0500000             -0.00023156206604
  19450.7600000             -0.00084927978933
   7022.0560000             -0.00273924772534
   2738.7630000             -0.00820711830514
Cr    S
12289145322.0000000          3.95978E-11
1840090021.0000000           2.92034E-10
275522113.0000000            4.08649E-09
41254739.6500000             3.51104E-08
6177194.0000000              0.00000046146273
 924929.5000000              0.00000391632328
 210486.5000000              0.00002049857051
  59620.0500000              0.00008613656216
  19450.7600000              0.00031676264426
   7022.0560000              0.00101928737678
   2738.7630000              0.00306983960714
Cr    S
   1135.8140000              1.0000000
Cr    S
    495.0923000              1.0000000
Cr    S
    224.7487000              1.0000000
Cr    S
    105.3836000              1.0000000
Cr    S
     50.1935900              1.0000000
Cr    S
     22.2495700              1.0000000
Cr    S
     10.9826500              1.0000000
Cr    S
      5.3836650              1.0000000
Cr    S
      2.3436850              1.0000000
Cr    S
      1.1052020              1.0000000
Cr    S
      0.4878480              1.0000000
Cr    S
      0.0895990              1.0000000
Cr    S
      0.0334230              1.0000000
Cr    S
      0.0124700              1.0000000
Cr    P
  61058.9365100              0.00000287946638
  14454.2000000              0.00003891861527
   3421.6760000              0.00040388735412
   1111.3870000              0.00214786273441
    425.1918000              0.01009439442646
    180.2623000              0.03433445185706
     82.0611700              0.09692227585513
     39.2972600              0.21185886804748
     19.4195900              0.33067488278000
      9.8288990              0.32539778001178
Cr    P
  61058.9365100             -0.00000096548372
  14454.2000000             -0.00001432276438
   3421.6760000             -0.00014076927784
   1111.3870000             -0.00078711132432
    425.1918000             -0.00355845463342
    180.2623000             -0.01277054721323
     82.0611700             -0.03556379394436
     39.2972600             -0.08488696483073
     19.4195900             -0.13034865140270
      9.8288990             -0.13972637366277
Cr    P
      5.0168100              1.0000000
Cr    P
      2.4870910              1.0000000
Cr    P
      1.1987800              1.0000000
Cr    P
      0.5586950              1.0000000
Cr    P
      0.2089240              1.0000000
Cr    P
      0.0846080              1.0000000
Cr    P
      0.0332580              1.0000000
Cr    P
      0.0130700              1.0000000
Cr    D
    299.408479400            0.00019707100509
     88.5768000              0.00296310343310
     26.2045000              0.02397573260197
      9.5174700              0.08559604057117
Cr    D
      3.8224800              1.0000000
Cr    D
      1.5751200              1.0000000
Cr    D
      0.6289280              1.0000000
Cr    D
      0.2344240              1.0000000
Cr    D
      0.0768150              1.0000000
Cr    D
      0.0251700              1.0000000
Cr    F
      2.2510000              1.0000000
Cr    F
      0.5315000              1.0000000
Cr    F
      0.1763600              1.0000000
Cr    G
      1.4459000              1.0000000
Cr    G
      0.5132900              1.0000000
end
basis "Mn_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Mn    S
7876988530.0000000          -6.87005E-10
1179549104.0000000          -5.12804E-09
176632996.8000000           -7.14126E-08
26450120.1700000            -6.15433E-07
3960805.0000000             -0.00000806344271
 593115.5000000             -0.00006865727947
 134976.8000000             -0.00035720196431
  38230.6700000             -0.00150948053065
  12471.5400000             -0.00546601319886
   4501.7430000             -0.01753050429736
   1755.2120000             -0.05007830961386
Mn    S
7876988530.0000000           2.05009E-10
1179549104.0000000           1.54307E-09
176632996.8000000            2.13599E-08
26450120.1700000             1.85004E-07
3960805.0000000              0.00000241303534
 593115.5000000              0.00002063748037
 134976.8000000              0.00010679444979
  38230.6700000              0.00045531699892
  12471.5400000              0.00163905482677
   4501.7430000              0.00537171166094
   1755.2120000              0.01547411990632
Mn    S
7876988530.0000000           7.69399E-11
1179549104.0000000           5.79547E-10
176632996.8000000            8.04172E-09
26450120.1700000             6.95337E-08
3960805.0000000              0.00000090829328
 593115.5000000              0.00000775702687
 134976.8000000              0.00004022080455
  38230.6700000              0.00017106701883
  12471.5400000              0.00061806547926
   4501.7430000              0.00201987994813
   1755.2120000              0.00586206852531
Mn    S
    727.3039000              1.0000000
Mn    S
    316.3678000              1.0000000
Mn    S
    143.0098000              1.0000000
Mn    S
     66.2180500              1.0000000
Mn    S
     29.9189600              1.0000000
Mn    S
     14.3031800              1.0000000
Mn    S
      6.8394510              1.0000000
Mn    S
      3.0123740              1.0000000
Mn    S
      1.4188080              1.0000000
Mn    S
      0.6236240              1.0000000
Mn    S
      0.1340980              1.0000000
Mn    S
      0.0655480              1.0000000
Mn    S
      0.0295840              1.0000000
Mn    S
      0.0133500              1.0000000
Mn    P
  68459.6299300             -0.00000272889236
  16205.8600000             -0.00003745203986
   3836.2740000             -0.00038554215004
   1246.0480000             -0.00206850578400
    476.7535000             -0.00966686168941
    202.1895000             -0.03326176553114
     92.0948700             -0.09404819465724
     44.1472000             -0.20827019956338
     21.8546800             -0.32850417671497
     11.0859600             -0.32852322399800
Mn    P
  68459.6299300              0.00000094464651
  16205.8600000              0.00001394743433
   3836.2740000              0.00013762889016
   1246.0480000              0.00076830061012
    476.7535000              0.00348908389921
    202.1895000              0.01254404884404
     92.0948700              0.03532697141607
     44.1472000              0.08462487466012
     21.8546800              0.13295399571404
     11.0859600              0.14297399892075
Mn    P
      5.6741080              1.0000000
Mn    P
      2.8231700              1.0000000
Mn    P
      1.3686210              1.0000000
Mn    P
      0.6444310              1.0000000
Mn    P
      0.2483820              1.0000000
Mn    P
      0.0972550              1.0000000
Mn    P
      0.0366330              1.0000000
Mn    P
      0.0138000              1.0000000
Mn    D
    339.651921600            0.00017411963350
    100.6630000              0.00260915721492
     29.8336000              0.02146784822595
     10.8894000              0.07716191652952
Mn    D
      4.3935800              1.0000000
Mn    D
      1.8178200              1.0000000
Mn    D
      0.7278270              1.0000000
Mn    D
      0.2712950              1.0000000
Mn    D
      0.0883090              1.0000000
Mn    D
      0.0287500              1.0000000
Mn    F
      2.7382000              1.0000000
Mn    F
      0.6543000              1.0000000
Mn    F
      0.2226000              1.0000000
Mn    G
      1.7335000              1.0000000
Mn    G
      0.6321300              1.0000000
end
basis "Fe_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Fe    S
8584004113.0000000           6.8102E-10
1285418254.0000000           5.08315E-09
192485938.5000000            7.07811E-08
28823953.9100000             6.10199E-07
4316265.0000000              0.00000799266643
 646342.4000000              0.00006806845602
 147089.7000000              0.00035409907386
  41661.5200000              0.00149646119783
  13590.7700000              0.00541930922203
   4905.7500000              0.01738254241772
   1912.7460000              0.04968412965095
Fe    S
8584004113.0000000          -2.04678E-10
1285418254.0000000          -1.53458E-09
192485938.5000000           -2.12605E-08
28823953.9100000            -1.84032E-07
4316265.0000000             -0.00000240174337
 646342.4000000             -0.00002052822601
 147089.7000000             -0.00010633335096
  41661.5200000             -0.00045272712800
  13590.7700000             -0.00163279302154
   4905.7500000             -0.00533976104471
   1912.7460000             -0.01543182967978
Fe    S
8584004113.0000000          -7.69002E-11
1285418254.0000000          -5.79249E-10
192485938.5000000           -8.03058E-09
28823953.9100000            -6.95028E-08
4316265.0000000             -0.00000090717415
 646342.4000000             -0.00000775291035
 147089.7000000             -0.00004016785830
  41661.5200000             -0.00017100515954
  13590.7700000             -0.00061718522597
   4905.7500000             -0.00202000138475
   1912.7460000             -0.00585565661490
Fe    S
    792.6043000              1.0000000
Fe    S
    344.8065000              1.0000000
Fe    S
    155.8999000              1.0000000
Fe    S
     72.2309100              1.0000000
Fe    S
     32.7250600              1.0000000
Fe    S
     15.6676200              1.0000000
Fe    S
      7.5034830              1.0000000
Fe    S
      3.3122230              1.0000000
Fe    S
      1.5584710              1.0000000
Fe    S
      0.6839140              1.0000000
Fe    S
      0.1467570              1.0000000
Fe    S
      0.0705830              1.0000000
Fe    S
      0.0314490              1.0000000
Fe    S
      0.0140100              1.0000000
Fe    P
  74965.5865200             -0.00000268071172
  17745.6900000             -0.00003729003807
   4200.7210000             -0.00038074881359
   1364.4290000             -0.00205928478058
    522.0806000             -0.00956513330927
    221.4595000             -0.03316919967753
    100.9096000             -0.09367691014921
     48.4011500             -0.20865146179138
     23.9853600             -0.32929666187900
     12.1825000             -0.32824581510331
Fe    P
  74965.5865200             -0.00000095639094
  17745.6900000             -0.00001399536811
   4200.7210000             -0.00013881984101
   1364.4290000             -0.00077228973171
    522.0806000             -0.00352483926062
    221.4595000             -0.01264125316066
    100.9096000             -0.03592763509606
     48.4011500             -0.08580055941657
     23.9853600             -0.13602144443230
     12.1825000             -0.14517179520740
Fe    P
      6.2422980              1.0000000
Fe    P
      3.1109440              1.0000000
Fe    P
      1.5099580              1.0000000
Fe    P
      0.7108450              1.0000000
Fe    P
      0.2731900              1.0000000
Fe    P
      0.1042330              1.0000000
Fe    P
      0.0382910              1.0000000
Fe    P
      0.0140700              1.0000000
Fe    D
    381.876566800           -0.00019484007619
    113.3440000             -0.00299007895753
     33.6414000             -0.02461241558920
     12.3310000             -0.08991739041103
Fe    D
      4.9947800              1.0000000
Fe    D
      2.0728000              1.0000000
Fe    D
      0.8307530              1.0000000
Fe    D
      0.3091780              1.0000000
Fe    D
      0.1001300              1.0000000
Fe    D
      0.0324300              1.0000000
Fe    F
      3.2758000              1.0000000
Fe    F
      0.7920000              1.0000000
Fe    F
      0.2749000              1.0000000
Fe    G
      2.0897000              1.0000000
Fe    G
      0.7871600              1.0000000
end
basis "Co_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Co    S
9298837876.0000000           0.00000000067800
1392459543.0000000           0.00000000505903
208514612.9000000            0.00000007040742
31224134.3000000             0.00000060725662
4675675.0000000              0.00000795115143
 700161.5000000              0.00006773203899
 159337.3000000              0.00035229402730
  45130.4600000              0.00148898956324
  14722.3800000              0.00539223177854
   5314.2220000              0.01729776655836
   2072.0180000              0.04945607578201
Co    S
9298837876.0000000           0.00000000020495
1392459543.0000000           0.00000000153760
208514612.9000000            0.00000002130146
31224134.3000000             0.00000018446798
4675675.0000000              0.00000240654058
 700161.5000000              0.00002057450349
 159337.3000000              0.00010655481897
  45130.4600000              0.00045373233826
  14722.3800000              0.00163632599618
   5314.2220000              0.00535231444181
   2072.0180000              0.01547139685818
Co    S
9298837876.0000000           0.00000000007781
1392459543.0000000           0.00000000058160
208514612.9000000            0.00000000805263
31224134.3000000             0.00000006971327
4675675.0000000              0.00000090975708
 700161.5000000              0.00000777554568
 159337.3000000              0.00004028817578
  45130.4600000              0.00017148585407
  14722.3800000              0.00061914052314
   5314.2220000              0.00202580146557
   2072.0180000              0.00587752207786
Co    S
    858.6188000              1.0000000
Co    S
    373.5497000              1.0000000
Co    S
    168.9229000              1.0000000
Co    S
     78.2963900              1.0000000
Co    S
     35.5212300              1.0000000
Co    S
     17.0414400              1.0000000
Co    S
      8.1730000              1.0000000
Co    S
      3.6103180              1.0000000
Co    S
      1.6970470              1.0000000
Co    S
      0.7435320              1.0000000
Co    S
      0.1583440              1.0000000
Co    S
      0.0750360              1.0000000
Co    S
      0.0330910              1.0000000
Co    S
      0.0145900              1.0000000
Co    P
  81396.2915300             -0.00000267506273
  19267.7800000             -0.00003727391697
   4560.9860000             -0.00038025168131
   1481.4360000             -0.00205943745877
    566.8671000             -0.00956643124121
    240.4910000             -0.03320772658291
    109.6105000             -0.09406144555513
     52.5949100             -0.20966609409164
     26.0836100             -0.33077268956400
     13.2614300             -0.32804193929627
Co    P
  81396.2915300              0.00000095909139
  19267.7800000              0.00001409572595
   4560.9860000              0.00013948178078
   1481.4360000              0.00077810946496
    566.8671000              0.00354751142848
    240.4910000              0.01275410475581
    109.6105000              0.03633358889379
     52.5949100              0.08694936042681
     26.0836100              0.13800358689462
     13.2614300              0.14537667518777
Co    P
      6.7997780              1.0000000
Co    P
      3.3934140              1.0000000
Co    P
      1.6487660              1.0000000
Co    P
      0.7762820              1.0000000
Co    P
      0.2980030              1.0000000
Co    P
      0.1136180              1.0000000
Co    P
      0.0416240              1.0000000
Co    P
      0.0152500              1.0000000
Co    D
    424.879877600           -0.00019885456538
    126.2640000             -0.00304228107466
     37.5226000             -0.02534283349072
     13.8021000             -0.09304950986133
Co    D
      5.6092700              1.0000000
Co    D
      2.3336900              1.0000000
Co    D
      0.9364150              1.0000000
Co    D
      0.3482370              1.0000000
Co    D
      0.1123530              1.0000000
Co    D
      0.0362500              1.0000000
Co    F
      3.8137000              1.0000000
Co    F
      0.9309000              1.0000000
Co    F
      0.3271500              1.0000000
Co    G
      2.4709000              1.0000000
Co    G
      0.9581400              1.0000000
end
basis "Ni_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Ni    S
10035335917.0000000          6.74992E-10
1502745907.0000000           5.03894E-09
225029364.1000000            7.01572E-08
33697123.7100000             6.04801E-07
5045991.0000000              0.000007922199691974
 755614.2000000              0.000067467375333719
 171956.8000000              0.000350972738622351
  48704.7900000              0.001483328823812090
  15888.4100000              0.005371784447745420
   5735.1230000              0.017234772652061900
   2236.1370000              0.049282486205033300
Ni    S
10035335917.0000000          1.63797E-13
1502745907.0000000           1.23047E-12
225029364.1000000            1.70525E-11
33697123.7100000             1.4756E-10
5045991.0000000              0.000000001926325186
 755614.2000000              0.000000016460382724
 171956.8000000              0.000000085291019924
  48704.7900000              0.000000362997003340
  15888.4100000              0.000001309915347527
   5735.1230000              0.000004282039737104
   2236.1370000              0.000012391207588971
Ni    S
10035335917.0000000          3.40157E-16
1502745907.0000000           2.55118E-15
225029364.1000000            3.53501E-14
33697123.7100000             3.05893E-13
5045991.0000000              0.000000000003993093
 755614.2000000              0.000000000034122443
 171956.8000000              0.000000000176809360
  48704.7900000              0.000000000752653062
  15888.4100000              0.000000002717030447
   5735.1230000              0.000000008893087054
   2236.1370000              0.000000025801338818
Ni    S
    926.6468000              1.0000000
Ni    S
    403.1743000              1.0000000
Ni    S
    182.3476000              1.0000000
Ni    S
     84.5488500              1.0000000
Ni    S
     38.3963400              1.0000000
Ni    S
     18.4585900              1.0000000
Ni    S
      8.8635480              1.0000000
Ni    S
      3.9162270              1.0000000
Ni    S
      1.8388700              1.0000000
Ni    S
      0.8043620              1.0000000
Ni    S
      0.1697970              1.0000000
Ni    S
      0.0793060              1.0000000
Ni    S
      0.0346770              1.0000000
Ni    S
      0.0151600              1.0000000
Ni    P
  88833.3680600              0.00000261871835
  21027.9200000              0.00003677390163
   4977.5600000              0.00037351483016
   1616.7400000              0.00203213788942
    618.6718000              0.00941570123979
    262.5183000              0.03283812620750
    119.6907000              0.09320537164021
     57.4658500              0.20869194220686
     28.5282900              0.33051160422500
     14.5214800              0.32851742747588
Ni    P
  88833.3680600              0.00000095505139
  21027.9200000              0.00001407631995
   4977.5600000              0.00013909973620
   1616.7400000              0.00077750907420
    618.6718000              0.00354470382172
    262.5183000              0.01277603249745
    119.6907000              0.03655643238639
     57.4658500              0.08772103717179
     28.5282900              0.14024446103943
     14.5214800              0.14736032708389
Ni    P
      7.4538500              1.0000000
Ni    P
      3.7235530              1.0000000
Ni    P
      1.8098130              1.0000000
Ni    P
      0.8513360              1.0000000
Ni    P
      0.3248140              1.0000000
Ni    P
      0.1195220              1.0000000
Ni    P
      0.0423660              1.0000000
Ni    P
      0.0150200              1.0000000
Ni    D
    471.427232800            0.00020533535088
    140.2527000              0.00316428269034
     41.7261000              0.02653427346640
     15.3981000              0.09829475283603
Ni    D
      6.2771000              1.0000000
Ni    D
      2.6185000              1.0000000
Ni    D
      1.0526000              1.0000000
Ni    D
      0.3916000              1.0000000
Ni    D
      0.1262000              1.0000000
Ni    D
      0.0406700              1.0000000
Ni    F
      4.5046000              1.0000000
Ni    F
      1.1286000              1.0000000
Ni    F
      0.4083000              1.0000000
Ni    G
      2.9771000              1.0000000
Ni    G
      1.2048500              1.0000000
end
basis "Cu_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Cu    S
10799647941.0000000          6.7301E-10
1617199410.0000000           5.02207E-09
242168443.5000000            6.99E-08
36263651.0000000             6.02813E-07
5430321.0000000              0.00000789371831
 813166.5000000              0.00006723873025
 185054.4000000              0.00034973749710
  52414.6600000              0.00147821591434
  17098.6800000              0.00535328080977
   6171.9940000              0.01717661689359
   2406.4810000              0.04912781970598
Cu    S
10799647941.0000000          2.06017E-10
1617199410.0000000           1.54113E-09
242168443.5000000            2.13668E-08
36263651.0000000             1.84907E-07
5430321.0000000              0.00000241372384
 813166.5000000              0.00002062454032
 185054.4000000              0.00010688733008
  52414.6600000              0.00045476115166
  17098.6800000              0.00164188106553
   6171.9940000              0.00536435800746
   2406.4810000              0.01553871512229
Cu    S
10799647941.0000000          7.73455E-11
1617199410.0000000           5.82075E-10
242168443.5000000            8.06476E-09
36263651.0000000             6.98212E-08
5430321.0000000              0.00000091112332
 813166.5000000              0.00000778780969
 185054.4000000              0.00004034559664
  52414.6600000              0.00017177478396
  17098.6800000              0.00062002155293
   6171.9940000              0.00202989516172
   2406.4810000              0.00588983394997
Cu    S
    997.2584000              1.0000000
Cu    S
    433.9289000              1.0000000
Cu    S
    196.2869000              1.0000000
Cu    S
     91.0428000              1.0000000
Cu    S
     41.3842500              1.0000000
Cu    S
     19.9327800              1.0000000
Cu    S
      9.5818910              1.0000000
Cu    S
      4.2345160              1.0000000
Cu    S
      1.9858140              1.0000000
Cu    S
      0.8670830              1.0000000
Cu    S
      0.1813390              1.0000000
Cu    S
      0.0836570              1.0000000
Cu    S
      0.0362670              1.0000000
Cu    S
      0.0157200              1.0000000
Cu    P
  96153.3801000             -0.00000221072935
  22760.5700000             -0.00003119316899
   5387.6790000             -0.00031595796941
   1749.9450000             -0.00172426919529
    669.6653000             -0.00797615791182
    284.1948000             -0.02790202738465
    129.6077000             -0.07931445251475
     62.2541500             -0.17804239551131
     30.9296400             -0.28226707852100
     15.7582700             -0.28007733348098
Cu    P
  96153.3801000             -0.00000080341953
  22760.5700000             -0.00001185004707
   5387.6790000             -0.00011706247032
   1749.9450000             -0.00065498378829
    669.6653000             -0.00298739777098
    284.1948000             -0.01078139136105
    129.6077000             -0.03096060744914
     62.2541500             -0.07437310157938
     30.9296400             -0.11937576342546
     15.7582700             -0.12460047980384
Cu    P
      8.0942110              1.0000000
Cu    P
      4.0469210              1.0000000
Cu    P
      1.9678690              1.0000000
Cu    P
      0.9252950              1.0000000
Cu    P
      0.3529920              1.0000000
Cu    P
      0.1273070              1.0000000
Cu    P
      0.0443560              1.0000000
Cu    P
      0.0154500              1.0000000
Cu    D
    582.809275700           -0.00010836811730
    173.8970000             -0.00163845045129
     51.8869000             -0.01441193650600
     19.3419000             -0.05557135987049
Cu    D
      7.9757200              1.0000000
Cu    D
      3.3982300              1.0000000
Cu    D
      1.4093200              1.0000000
Cu    D
      0.5488580              1.0000000
Cu    D
      0.1901990              1.0000000
Cu    D
      0.0659100              1.0000000
Cu    F
      5.0821000              1.0000000
Cu    F
      1.2797000              1.0000000
Cu    F
      0.4617200              1.0000000
Cu    G
      3.4835000              1.0000000
Cu    G
      1.4597900              1.0000000
end
basis "Zn_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (47s,28p,10d,3f,2g) -> [17s,10p,7d,3f,2g]
Zn    S
11574614877.0000000          0.00000000067200
1733249366.0000000           0.00000000501497
259546723.4000000            0.00000006978853
38866018.3300000             0.00000060208893
5820021.0000000              0.00000788160375
 871523.4000000              0.00006714949829
 198335.0000000              0.00034922814735
  56176.3100000              0.00147617575885
  18325.8200000              0.00534572508427
   6614.9550000              0.01715352583791
   2579.1990000              0.04906619036399
Zn    S
11574614877.0000000          0.00000000020595
1733249366.0000000           0.00000000154459
259546723.4000000            0.00000002141834
38866018.3300000             0.00000018536804
5820021.0000000              0.00000241961888
 871523.4000000              0.00002067362721
 198335.0000000              0.00010716549103
  56176.3100000              0.00045577529834
  18325.8200000              0.00164642180291
   6614.9550000              0.00537598382880
   2579.1990000              0.01558767662698
Zn    S
11574614877.0000000          0.00000000007876
1733249366.0000000           0.00000000058920
259546723.4000000            0.00000000815503
38866018.3300000             0.00000007064670
5820021.0000000              0.00000092141196
 871523.4000000              0.00000787896838
 198335.0000000              0.00004080118216
  56176.3100000              0.00017379505678
  18325.8200000              0.00062699164153
   6614.9550000              0.00205417076394
   2579.1990000              0.00595692572047
Zn    S
   1068.8490000              1.0000000
Zn    S
    465.1045000              1.0000000
Zn    S
    210.4130000              1.0000000
Zn    S
     97.6162900              1.0000000
Zn    S
     44.3802000              1.0000000
Zn    S
     21.4230800              1.0000000
Zn    S
     10.3089100              1.0000000
Zn    S
      4.5536450              1.0000000
Zn    S
      2.1328210              1.0000000
Zn    S
      0.9296970              1.0000000
Zn    S
      0.1921470              1.0000000
Zn    S
      0.0875950              1.0000000
Zn    S
      0.0377020              1.0000000
Zn    S
      0.0162300              1.0000000
Zn    P
 103131.0740000             -0.00000259694362
  24411.9800000             -0.00003686144924
   5778.5180000             -0.00037212854657
   1876.8620000             -0.00203724864530
    718.2361000             -0.00940495342158
    304.8327000             -0.03296907722518
    139.0453000             -0.09375558832344
     66.8041700             -0.21054204461428
     33.2069900             -0.33301209409800
     16.9281600             -0.32788969572644
Zn    P
 103131.0740000             -0.00000095694776
  24411.9800000             -0.00001410082854
   5778.5180000             -0.00013940834618
   1876.8620000             -0.00077975166089
    718.2361000             -0.00356170430766
    304.8327000             -0.01284261833688
    139.0453000             -0.03702551317496
     66.8041700             -0.08874765382251
     33.2069900             -0.14263379073192
     16.9281600             -0.14677814456884
Zn    P
      8.6962290              1.0000000
Zn    P
      4.3505100              1.0000000
Zn    P
      2.1165230              1.0000000
Zn    P
      0.9953870              1.0000000
Zn    P
      0.3781120              1.0000000
Zn    P
      0.1345790              1.0000000
Zn    P
      0.0462820              1.0000000
Zn    P
      0.0159200              1.0000000
Zn    D
    688.019028100           -0.00014238668156
    205.6177000             -0.00214833128175
     61.4498100             -0.01938488341524
     23.0568900             -0.07712220891192
Zn    D
      9.5777390              1.0000000
Zn    D
      4.1337340              1.0000000
Zn    D
      1.7475180              1.0000000
Zn    D
      0.6995600              1.0000000
Zn    D
      0.2516080              1.0000000
Zn    D
      0.0904900              1.0000000
Zn    F
      5.7922000              1.0000000
Zn    F
      1.4851000              1.0000000
Zn    F
      0.5486100              1.0000000
Zn    G
      4.1144000              1.0000000
Zn    G
      1.8293300              1.0000000
end
basis "Se_aug-cc-pVTZ-J" SPHERICAL 
#basis SET: (51s,30p,10d,2f) -> [12s,9p,6d,2f]
Se    S
426498512.2000000            0.5545E-07
63865962.5400000             0.4397E-06
9563600.0000000              0.5798E-05
1432100.0000000              0.00004938
 325910.0000000              0.0002568
  92312.0000000              0.0010860
  30116.0000000              0.0039390
  10872.0000000              0.0127000
   4240.1000000              0.0367100
   1758.4000000              0.0938600
    766.5900000              0.2017000
    348.4300000              0.3280000
    164.0300000              0.3238000
     79.1420000              0.1352000
Se    S
426498512.2000000           -0.1736E-07
63865962.5400000            -0.1375E-06
9563600.0000000             -0.1815E-05
1432100.0000000             -0.00001544
 325910.0000000             -0.00008046
  92312.0000000             -0.0003401
  30116.0000000             -0.0012390
  10872.0000000             -0.0040170
   4240.1000000             -0.0118600
   1758.4000000             -0.0315300
    766.5900000             -0.0746400
    348.4300000             -0.1452000
    164.0300000             -0.2038000
     79.1420000             -0.0788700
Se    S
426498512.2000000            0.6831E-08
63865962.5400000             0.5409E-07
9563600.0000000              0.7142E-06
1432100.0000000              0.6075E-05
 325910.0000000              0.00003166
  92312.0000000              0.0001337
  30116.0000000              0.0004881
  10872.0000000              0.0015810
   4240.1000000              0.0046900
   1758.4000000              0.0125000
    766.5900000              0.0300200
    348.4300000              0.0597200
    164.0300000              0.0884100
     79.1420000              0.0364500
Se    S
     35.5240000              1.00000000
Se    S
     17.30500000             1.00000000
Se    S
      8.3784000              1.00000000
Se    S
      3.7405000              1.00000000
Se    S
      1.6890000              1.00000000
Se    S
      0.5092700              1.00000000
Se    S
      0.2552000              1.00000000
Se    S
      0.1065100              1.00000000
Se    S
      0.0392010              1.00000000
Se    P
   8004.30000000             0.00045050
   1896.90000000             0.00390490
    614.71000000             0.02109010
    233.50000000             0.08129200
     97.85600000             0.22178410
     43.51400000             0.39072700
     20.06300000             0.35597140
      0.24615000             0.00022080
Se    P
   8004.30000000            -0.00017830
   1896.90000000            -0.00155540
    614.71000000            -0.00847270
    233.50000000            -0.03362450
     97.85600000            -0.09582670
     43.51400000            -0.18139070
     20.06300000            -0.15031520
      0.24615000            -0.00501320
Se    P
      9.11270000             1.00000000
Se    P
      4.10630000             1.00000000
Se    P
      1.79490000             1.00000000
Se    P
      0.62432000             1.00000000
Se    P
   8004.30000000             0.00004300
   1896.90000000             0.00037700
    614.71000000             0.00204650
    233.50000000             0.00818990
     97.85600000             0.02333560
     43.51400000             0.04498130
     20.06300000             0.03574750
      0.24615000             0.57780690
Se    P
      0.08891700             1.00000000
Se    P
      0.03025100             1.00000000
Se    D
    361.85000000             0.00156550
    108.55000000             0.01332620
     41.43300000             0.06015270
     17.57900000             0.17402930
      7.86270000             0.31956900
Se    D
      3.51800000             1.00000000
Se    D
      1.53480000             1.00000000
Se    D
      0.60813000             1.00000000
Se    D
      0.22200000             1.00000000
Se    D
      0.08370000             1.00000000
Se    F
      0.46200000             1.00000000
Se    F
      0.18800000             1.00000000
end
