# all_value

name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: V
data:
VANADIUM
S   19
  1 3321857.0000000             0.0001180        
  2 497435.6000000              0.0003490        
  3 113202.7000000              0.0009820        
  4  32063.3300000              0.0026180        
  5  10459.6200000              0.0070320        
  6   3775.5060000              0.0189660        
  7   1472.0400000              0.0495440        
  8    609.9331000              0.1170070        
  9    265.2634000              0.2280590        
 10    119.8607000              0.3128050        
 11     55.4489100              0.2243300        
 12     24.9837200              0.0735890        
 13     11.8805600              0.1075150        
 14      5.6603110              0.1073700        
 15      2.4957030              0.0180480        
 16      1.1778660             -0.0004330        
 17      0.5200440              0.0001240        
 18      0.1159650             -0.0000460        
 19      0.0589380              0.0000590        
S   19
  1 3321857.0000000            -0.0000660        
  2 497435.6000000             -0.0001940        
  3 113202.7000000             -0.0005450        
  4  32063.3300000             -0.0014570        
  5  10459.6200000             -0.0039270        
  6   3775.5060000             -0.0106680        
  7   1472.0400000             -0.0283160        
  8    609.9331000             -0.0692880        
  9    265.2634000             -0.1461110        
 10    119.8607000             -0.2389450        
 11     55.4489100             -0.2339170        
 12     24.9837200              0.0421070        
 13     11.8805600              0.5024910        
 14      5.6603110              0.4878150        
 15      2.4957030              0.0873120        
 16      1.1778660             -0.0053530        
 17      0.5200440              0.0004350        
 18      0.1159650             -0.0005700        
 19      0.0589380              0.0005410        
S   19
  1 3321857.0000000             0.0000140        
  2 497435.6000000              0.0000410        
  3 113202.7000000              0.0001150        
  4  32063.3300000              0.0003080        
  5  10459.6200000              0.0008330        
  6   3775.5060000              0.0022780        
  7   1472.0400000              0.0061170        
  8    609.9331000              0.0154080        
  9    265.2634000              0.0343010        
 10    119.8607000              0.0627220        
 11     55.4489100              0.0710470        
 12     24.9837200             -0.0241190        
 13     11.8805600             -0.2872100        
 14      5.6603110             -0.4426090        
 15      2.4957030              0.1068750        
 16      1.1778660              0.7133290        
 17      0.5200440              0.4194430        
 18      0.1159650              0.0238310        
 19      0.0589380             -0.0098830        
S   19
  1 3321857.0000000            -0.0000030        
  2 497435.6000000             -0.0000100        
  3 113202.7000000             -0.0000270        
  4  32063.3300000             -0.0000720        
  5  10459.6200000             -0.0001940        
  6   3775.5060000             -0.0005300        
  7   1472.0400000             -0.0014250        
  8    609.9331000             -0.0035890        
  9    265.2634000             -0.0080030        
 10    119.8607000             -0.0146610        
 11     55.4489100             -0.0167040        
 12     24.9837200              0.0057060        
 13     11.8805600              0.0703560        
 14      5.6603110              0.1145620        
 15      2.4957030             -0.0359500        
 16      1.1778660             -0.2344200        
 17      0.5200440             -0.2726820        
 18      0.1159650              0.2965280        
 19      0.0589380              0.5772100        
S   19
  1 3321857.0000000            -0.0000060        
  2 497435.6000000             -0.0000180        
  3 113202.7000000             -0.0000510        
  4  32063.3300000             -0.0001410        
  5  10459.6200000             -0.0003660        
  6   3775.5060000             -0.0010610        
  7   1472.0400000             -0.0026350        
  8    609.9331000             -0.0073430        
  9    265.2634000             -0.0143270        
 10    119.8607000             -0.0316410        
 11     55.4489100             -0.0247500        
 12     24.9837200             -0.0086380        
 13     11.8805600              0.1872210        
 14      5.6603110              0.1479670        
 15      2.4957030              0.0933070        
 16      1.1778660             -1.0567540        
 17      0.5200440              0.2916520        
 18      0.1159650              2.1339990        
 19      0.0589380             -1.3543780        
S   19
  1 3321857.0000000            -0.0000100        
  2 497435.6000000             -0.0000290        
  3 113202.7000000             -0.0000810        
  4  32063.3300000             -0.0002240        
  5  10459.6200000             -0.0005750        
  6   3775.5060000             -0.0017020        
  7   1472.0400000             -0.0040970        
  8    609.9331000             -0.0118930        
  9    265.2634000             -0.0220220        
 10    119.8607000             -0.0524010        
 11     55.4489100             -0.0349980        
 12     24.9837200             -0.0258510        
 13     11.8805600              0.3416980        
 14      5.6603110              0.2399620        
 15      2.4957030              0.0310030        
 16      1.1778660             -2.3835830        
 17      0.5200440              2.6992870        
 18      0.1159650             -0.2788310        
 19      0.0589380             -1.9836530        
S   1
  1      0.0269460              1.0000000        
S   1
  1      0.0123200              1.0000000        
P   15
  1  13273.2000000              0.0001080        
  2   3142.1260000              0.0005390        
  3   1020.5880000              0.0025820        
  4    390.4407000              0.0103900        
  5    165.5043000              0.0351890        
  6     75.3200600              0.0975890        
  7     36.0550300              0.2102360        
  8     17.8043600              0.3306940        
  9      9.0029290              0.3306980        
 10      4.5945440              0.1567000        
 11      2.2767600              0.0218570        
 12      1.1011780             -0.0017680        
 13      0.5186380             -0.0014570        
 14      0.2005740             -0.0002830        
 15      0.0812170              0.0000310        
P   15
  1  13273.2000000             -0.0000370        
  2   3142.1260000             -0.0001840        
  3   1020.5880000             -0.0008830        
  4    390.4407000             -0.0035760        
  5    165.5043000             -0.0122640        
  6     75.3200600             -0.0348910        
  7     36.0550300             -0.0778890        
  8     17.8043600             -0.1284150        
  9      9.0029290             -0.1338960        
 10      4.5945440              0.0231590        
 11      2.2767600              0.3220750        
 12      1.1011780              0.4598860        
 13      0.5186380              0.2931220        
 14      0.2005740              0.0484450        
 15      0.0812170             -0.0037030        
P   15
  1  13273.2000000              0.0000090        
  2   3142.1260000              0.0000440        
  3   1020.5880000              0.0002140        
  4    390.4407000              0.0008620        
  5    165.5043000              0.0029720        
  6     75.3200600              0.0084410        
  7     36.0550300              0.0189950        
  8     17.8043600              0.0312890        
  9      9.0029290              0.0333380        
 10      4.5945440             -0.0100750        
 11      2.2767600             -0.0925620        
 12      1.1011780             -0.1488610        
 13      0.5186380             -0.0823020        
 14      0.2005740              0.2504590        
 15      0.0812170              0.5799250        
P   15
  1  13273.2000000              0.0000110        
  2   3142.1260000              0.0000560        
  3   1020.5880000              0.0002660        
  4    390.4407000              0.0010870        
  5    165.5043000              0.0036880        
  6     75.3200600              0.0106400        
  7     36.0550300              0.0234680        
  8     17.8043600              0.0397630        
  9      9.0029290              0.0401880        
 10      4.5945440             -0.0080990        
 11      2.2767600             -0.1183280        
 12      1.1011780             -0.1730030        
 13      0.5186380             -0.1539630        
 14      0.2005740              0.4118200        
 15      0.0812170              0.6696520        
P   15
  1  13273.2000000              0.0000230        
  2   3142.1260000              0.0001070        
  3   1020.5880000              0.0005570        
  4    390.4407000              0.0020550        
  5    165.5043000              0.0077880        
  6     75.3200600              0.0198910        
  7     36.0550300              0.0507500        
  8     17.8043600              0.0705330        
  9      9.0029290              0.1081080        
 10      4.5945440             -0.0606770        
 11      2.2767600             -0.2162910        
 12      1.1011780             -0.6786280        
 13      0.5186380              0.6035630        
 14      0.2005740              1.1148540        
 15      0.0812170             -0.9880720        
P   1
  1      0.0317330              1.0000000        
P   1
  1      0.0124000              1.0000000        
D   7
  1     78.2841000              0.0035870        
  2     23.0120000              0.0249740        
  3      8.2901600              0.0940290        
  4      3.3079100              0.2290420        
  5      1.3555500              0.3518030        
  6      0.5392580              0.3708890        
  7      0.2012550              0.2485580        
D   7
  1     78.2841000             -0.0038180        
  2     23.0120000             -0.0265310        
  3      8.2901600             -0.1030470        
  4      3.3079100             -0.2466900        
  5      1.3555500             -0.3129250        
  6      0.5392580             -0.0275810        
  7      0.2012550              0.5660110        
D   7
  1     78.2841000              0.0059800        
  2     23.0120000              0.0417790        
  3      8.2901600              0.1689470        
  4      3.3079100              0.3831330        
  5      1.3555500              0.2118890        
  6      0.5392580             -0.7715530        
  7      0.2012550             -0.1298600        
D   1
  1      0.0671460              1.0000000        
D   1
  1      0.0224000              1.0000000        
F   1
  1      1.7488000              1.0000000        
F   1
  1      0.4057000              1.0000000        
F   1
  1      0.1281300              1.0000000        
G   1
  1      1.1127000              1.0000000        
G   1
  1      0.3721200              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Cr
data:
CHROMIUM
S   19
  1 6177194.0000000             0.0000840        
  2 924929.5000000              0.0002410        
  3 210486.5000000              0.0006580        
  4  59620.0500000              0.0016730        
  5  19450.7600000              0.0042480        
  6   7022.0560000              0.0108890        
  7   2738.7630000              0.0278590        
  8   1135.8140000              0.0678880        
  9    495.0923000              0.1468020        
 10    224.7487000              0.2556230        
 11    105.3836000              0.2984080        
 12     50.1935900              0.1745600        
 13     22.2495700              0.0696900        
 14     10.9826500              0.1141840        
 15      5.3836650              0.0840700        
 16      2.3436850              0.0099260        
 17      1.1052020             -0.0003160        
 18      0.4878480              0.0000590        
 19      0.0895990              0.0000160        
S   19
  1 6177194.0000000            -0.0000460        
  2 924929.5000000             -0.0001340        
  3 210486.5000000             -0.0003640        
  4  59620.0500000             -0.0009270        
  5  19450.7600000             -0.0023610        
  6   7022.0560000             -0.0060760        
  7   2738.7630000             -0.0157230        
  8   1135.8140000             -0.0390780        
  9    495.0923000             -0.0887110        
 10    224.7487000             -0.1701120        
 11    105.3836000             -0.2472980        
 12     50.1935900             -0.1863810        
 13     22.2495700              0.1584390        
 14     10.9826500              0.5481250        
 15      5.3836650              0.3885790        
 16      2.3436850              0.0492810        
 17      1.1052020             -0.0043050        
 18      0.4878480              0.0001110        
 19      0.0895990             -0.0000270        
S   19
  1 6177194.0000000             0.0000100        
  2 924929.5000000              0.0000290        
  3 210486.5000000              0.0000780        
  4  59620.0500000              0.0002000        
  5  19450.7600000              0.0005110        
  6   7022.0560000              0.0013170        
  7   2738.7630000              0.0034470        
  8   1135.8140000              0.0086680        
  9    495.0923000              0.0204950        
 10    224.7487000              0.0417010        
 11    105.3836000              0.0693000        
 12     50.1935900              0.0581890        
 13     22.2495700             -0.0761810        
 14     10.9826500             -0.3561380        
 15      5.3836650             -0.3726510        
 16      2.3436850              0.2838030        
 17      1.1052020              0.7149340        
 18      0.4878480              0.2908760        
 19      0.0895990              0.0069090        
S   19
  1 6177194.0000000            -0.0000020        
  2 924929.5000000             -0.0000070        
  3 210486.5000000             -0.0000180        
  4  59620.0500000             -0.0000450        
  5  19450.7600000             -0.0001170        
  6   7022.0560000             -0.0002980        
  7   2738.7630000             -0.0007900        
  8   1135.8140000             -0.0019570        
  9    495.0923000             -0.0047250        
 10    224.7487000             -0.0093680        
 11    105.3836000             -0.0162500        
 12     50.1935900             -0.0125490        
 13     22.2495700              0.0155500        
 14     10.9826500              0.0916910        
 15      5.3836650              0.0854260        
 16      2.3436850             -0.0662500        
 17      1.1052020             -0.2868520        
 18      0.4878480             -0.1703030        
 19      0.0895990              0.6967260        
S   19
  1 6177194.0000000             0.0000040        
  2 924929.5000000              0.0000130        
  3 210486.5000000              0.0000360        
  4  59620.0500000              0.0000880        
  5  19450.7600000              0.0002390        
  6   7022.0560000              0.0005570        
  7   2738.7630000              0.0016820        
  8   1135.8140000              0.0034900        
  9    495.0923000              0.0105120        
 10    224.7487000              0.0153920        
 11    105.3836000              0.0402770        
 12     50.1935900              0.0073940        
 13     22.2495700              0.0140570        
 14     10.9826500             -0.2936730        
 15      5.3836650              0.0030100        
 16      2.3436850             -0.1758500        
 17      1.1052020              1.5006460        
 18      0.4878480             -1.1269400        
 19      0.0895990             -1.2270880        
S   19
  1 6177194.0000000            -0.0000070        
  2 924929.5000000             -0.0000210        
  3 210486.5000000             -0.0000580        
  4  59620.0500000             -0.0001450        
  5  19450.7600000             -0.0003840        
  6   7022.0560000             -0.0009370        
  7   2738.7630000             -0.0026480        
  8   1135.8140000             -0.0060270        
  9    495.0923000             -0.0162070        
 10    224.7487000             -0.0279550        
 11    105.3836000             -0.0593480        
 12     50.1935900             -0.0278590        
 13     22.2495700              0.0170670        
 14     10.9826500              0.4205010        
 15      5.3836650              0.2026980        
 16      2.3436850             -0.4517940        
 17      1.1052020             -1.9067910        
 18      0.4878480              2.8955150        
 19      0.0895990             -2.2377970        
S   1
  1      0.0334230              1.0000000        
S   1
  1      0.0124700              1.0000000        
P   15
  1  14454.2000000              0.0001150        
  2   3421.6760000              0.0005600        
  3   1111.3870000              0.0026530        
  4    425.1918000              0.0106120        
  5    180.2623000              0.0358670        
  6     82.0611700              0.0993240        
  7     39.2972600              0.2135250        
  8     19.4195900              0.3339970        
  9      9.8288990              0.3282920        
 10      5.0168100              0.1505820        
 11      2.4870910              0.0200020        
 12      1.1987800             -0.0015630        
 13      0.5586950             -0.0012910        
 14      0.2093660             -0.0002120        
 15      0.0847220              0.0000240        
P   15
  1  14454.2000000             -0.0000400        
  2   3421.6760000             -0.0001940        
  3   1111.3870000             -0.0009220        
  4    425.1918000             -0.0037110        
  5    180.2623000             -0.0127060        
  6     82.0611700             -0.0361210        
  7     39.2972600             -0.0805400        
  8     19.4195900             -0.1323120        
  9      9.8288990             -0.1340350        
 10      5.0168100              0.0347070        
 11      2.4870910              0.3356300        
 12      1.1987800              0.4612780        
 13      0.5586950              0.2785730        
 14      0.2093660              0.0412210        
 15      0.0847220             -0.0038000        
P   15
  1  14454.2000000              0.0000090        
  2   3421.6760000              0.0000460        
  3   1111.3870000              0.0002190        
  4    425.1918000              0.0008780        
  5    180.2623000              0.0030300        
  6     82.0611700              0.0085680        
  7     39.2972600              0.0193430        
  8     19.4195900              0.0315600        
  9      9.8288990              0.0330560        
 10      5.0168100             -0.0135900        
 11      2.4870910             -0.0940090        
 12      1.1987800             -0.1498470        
 13      0.5586950             -0.0657160        
 14      0.2093660              0.2711740        
 15      0.0847220              0.5750590        
P   15
  1  14454.2000000              0.0000120        
  2   3421.6760000              0.0000590        
  3   1111.3870000              0.0002770        
  4    425.1918000              0.0011210        
  5    180.2623000              0.0038200        
  6     82.0611700              0.0109400        
  7     39.2972600              0.0243010        
  8     19.4195900              0.0405940        
  9      9.8288990              0.0407730        
 10      5.0168100             -0.0134400        
 11      2.4870910             -0.1211060        
 12      1.1987800             -0.1827370        
 13      0.5586950             -0.1200720        
 14      0.2093660              0.4449520        
 15      0.0847220              0.6413430        
P   15
  1  14454.2000000              0.0000250        
  2   3421.6760000              0.0001160        
  3   1111.3870000              0.0006020        
  4    425.1918000              0.0021980        
  5    180.2623000              0.0083680        
  6     82.0611700              0.0212190        
  7     39.2972600              0.0545450        
  8     19.4195900              0.0746730        
  9      9.8288990              0.1147010        
 10      5.0168100             -0.0783210        
 11      2.4870910             -0.2465150        
 12      1.1987800             -0.6773230        
 13      0.5586950              0.7479410        
 14      0.2093660              0.9845060        
 15      0.0847220             -1.0295180        
P   1
  1      0.0332780              1.0000000        
P   1
  1      0.0130700              1.0000000        
D   7
  1     89.4745000              0.0036170        
  2     26.3368000              0.0255390        
  3      9.5342900              0.0968340        
  4      3.8211800              0.2351220        
  5      1.5716900              0.3574460        
  6      0.6264220              0.3691600        
  7      0.2330550              0.2380780        
D   7
  1     89.4745000             -0.0041240        
  2     26.3368000             -0.0290980        
  3      9.5342900             -0.1143160        
  4      3.8211800             -0.2719580        
  5      1.5716900             -0.3162730        
  6      0.6264220              0.0374570        
  7      0.2330550              0.5894820        
D   7
  1     89.4745000              0.0059530        
  2     26.3368000              0.0422270        
  3      9.5342900              0.1730970        
  4      3.8211800              0.3927110        
  5      1.5716900              0.1544870        
  6      0.6264220             -0.8070190        
  7      0.2330550              0.0009440        
D   1
  1      0.0763030              1.0000000        
D   1
  1      0.0249800              1.0000000        
F   1
  1      2.2211000              1.0000000        
F   1
  1      0.5231000              1.0000000        
F   1
  1      0.1724900              1.0000000        
G   1
  1      1.4199000              1.0000000        
G   1
  1      0.4989600              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Mn
data:
MANGANESE
S   19
  1 3960805.0000000             0.0001350        
  2 593115.5000000              0.0003950        
  3 134976.8000000              0.0010960        
  4  38230.6700000              0.0028710        
  5  12471.5400000              0.0075540        
  6   4501.7430000              0.0199750        
  7   1755.2120000              0.0515080        
  8    727.3039000              0.1210030        
  9    316.3678000              0.2360360        
 10    143.0098000              0.3264820        
 11     66.2180500              0.2393020        
 12     29.9189600              0.0718200        
 13     14.3031800              0.0759500        
 14      6.8394510              0.0750300        
 15      3.0123740              0.0118360        
 16      1.4188080             -0.0003590        
 17      0.6236240             -0.0000620        
 18      0.1340980             -0.0000140        
 19      0.0655480              0.0000260        
S   19
  1 3960805.0000000            -0.0000650        
  2 593115.5000000             -0.0001890        
  3 134976.8000000             -0.0005250        
  4  38230.6700000             -0.0013790        
  5  12471.5400000             -0.0036420        
  6   4501.7430000             -0.0097110        
  7   1755.2120000             -0.0254890        
  8    727.3039000             -0.0622590        
  9    316.3678000             -0.1322860        
 10    143.0098000             -0.2204590        
 11     66.2180500             -0.2215130        
 12     29.9189600              0.0493360        
 13     14.3031800              0.5165030        
 14      6.8394510              0.4900740        
 15      3.0123740              0.0845860        
 16      1.4188080             -0.0068570        
 17      0.6236240             -0.0004660        
 18      0.1340980             -0.0005260        
 19      0.0655480              0.0004990        
S   19
  1 3960805.0000000             0.0000160        
  2 593115.5000000              0.0000460        
  3 134976.8000000              0.0001280        
  4  38230.6700000              0.0003370        
  5  12471.5400000              0.0008910        
  6   4501.7430000              0.0023910        
  7   1755.2120000              0.0063340        
  8    727.3039000              0.0158660        
  9    316.3678000              0.0352360        
 10    143.0098000              0.0645450        
 11     66.2180500              0.0730570        
 12     29.9189600             -0.0257370        
 13     14.3031800             -0.3026850        
 14      6.8394510             -0.4440650        
 15      3.0123740              0.1409020        
 16      1.4188080              0.7189900        
 17      0.6236240              0.3952070        
 18      0.1340980              0.0198510        
 19      0.0655480             -0.0077830        
S   19
  1 3960805.0000000            -0.0000040        
  2 593115.5000000             -0.0000100        
  3 134976.8000000             -0.0000290        
  4  38230.6700000             -0.0000750        
  5  12471.5400000             -0.0001990        
  6   4501.7430000             -0.0005330        
  7   1755.2120000             -0.0014130        
  8    727.3039000             -0.0035420        
  9    316.3678000             -0.0078710        
 10    143.0098000             -0.0144660        
 11     66.2180500             -0.0164250        
 12     29.9189600              0.0057620        
 13     14.3031800              0.0712660        
 14      6.8394510              0.1094140        
 15      3.0123740             -0.0428130        
 16      1.4188080             -0.2293830        
 17      0.6236240             -0.2461200        
 18      0.1340980              0.3096530        
 19      0.0655480              0.5658570        
S   19
  1 3960805.0000000            -0.0000070        
  2 593115.5000000             -0.0000210        
  3 134976.8000000             -0.0000570        
  4  38230.6700000             -0.0001530        
  5  12471.5400000             -0.0003900        
  6   4501.7430000             -0.0011070        
  7   1755.2120000             -0.0027160        
  8    727.3039000             -0.0075260        
  9    316.3678000             -0.0146430        
 10    143.0098000             -0.0324340        
 11     66.2180500             -0.0252390        
 12     29.9189600             -0.0086680        
 13     14.3031800              0.1951750        
 14      6.8394510              0.1474640        
 15      3.0123740              0.0703750        
 16      1.4188080             -1.0667770        
 17      0.6236240              0.3723110        
 18      0.1340980              1.9872070        
 19      0.0655480             -1.2893930        
S   19
  1 3960805.0000000            -0.0000110        
  2 593115.5000000             -0.0000340        
  3 134976.8000000             -0.0000930        
  4  38230.6700000             -0.0002500        
  5  12471.5400000             -0.0006340        
  6   4501.7430000             -0.0018190        
  7   1755.2120000             -0.0043920        
  8    727.3039000             -0.0124300        
  9    316.3678000             -0.0235800        
 10    143.0098000             -0.0543090        
 11     66.2180500             -0.0393500        
 12     29.9189600             -0.0205440        
 13     14.3031800              0.3531150        
 14      6.8394510              0.2786720        
 15      3.0123740             -0.1195220        
 16      1.4188080             -2.2468870        
 17      0.6236240              2.7026690        
 18      0.1340980             -0.5973580        
 19      0.0655480             -1.4948730        
S   1
  1      0.0295840              1.0000000        
S   1
  1      0.0133500              1.0000000        
P   15
  1  16205.8600000              0.0001180        
  2   3836.2740000              0.0005550        
  3   1246.0480000              0.0025910        
  4    476.7535000              0.0102970        
  5    202.1895000              0.0348120        
  6     92.0948700              0.0968140        
  7     44.1472000              0.2099030        
  8     21.8546800              0.3319070        
  9     11.0859600              0.3311790        
 10      5.6741080              0.1557000        
 11      2.8231700              0.0209060        
 12      1.3686210             -0.0028140        
 13      0.6444310             -0.0021480        
 14      0.2483460             -0.0003790        
 15      0.0971750              0.0000360        
P   15
  1  16205.8600000             -0.0000410        
  2   3836.2740000             -0.0001930        
  3   1246.0480000             -0.0009030        
  4    476.7535000             -0.0036140        
  5    202.1895000             -0.0123730        
  6     92.0948700             -0.0353410        
  7     44.1472000             -0.0794990        
  8     21.8546800             -0.1321930        
  9     11.0859600             -0.1356890        
 10      5.6741080              0.0301330        
 11      2.8231700              0.3310290        
 12      1.3686210              0.4567780        
 13      0.6444310              0.2859100        
 14      0.2483460              0.0465830        
 15      0.0971750             -0.0033840        
P   15
  1  16205.8600000             -0.0000090        
  2   3836.2740000             -0.0000440        
  3   1246.0480000             -0.0002080        
  4    476.7535000             -0.0008320        
  5    202.1895000             -0.0028570        
  6     92.0948700             -0.0081640        
  7     44.1472000             -0.0184550        
  8     21.8546800             -0.0307730        
  9     11.0859600             -0.0319990        
 10      5.6741080              0.0107510        
 11      2.8231700              0.0908940        
 12      1.3686210              0.1379450        
 13      0.6444310              0.0761120        
 14      0.2483460             -0.2313460        
 15      0.0971750             -0.5751700        
P   15
  1  16205.8600000              0.0000130        
  2   3836.2740000              0.0000600        
  3   1246.0480000              0.0002790        
  4    476.7535000              0.0011270        
  5    202.1895000              0.0038180        
  6     92.0948700              0.0110610        
  7     44.1472000              0.0245850        
  8     21.8546800              0.0420330        
  9     11.0859600              0.0418110        
 10      5.6741080             -0.0108470        
 11      2.8231700             -0.1265590        
 12      1.3686210             -0.1789830        
 13      0.6444310             -0.1260670        
 14      0.2483460              0.4203830        
 15      0.0971750              0.6578380        
P   15
  1  16205.8600000              0.0000270        
  2   3836.2740000              0.0001220        
  3   1246.0480000              0.0006140        
  4    476.7535000              0.0022650        
  5    202.1895000              0.0084770        
  6     92.0948700              0.0220190        
  7     44.1472000              0.0557870        
  8     21.8546800              0.0799210        
  9     11.0859600              0.1168920        
 10      5.6741080             -0.0685680        
 11      2.8231700             -0.2828210        
 12      1.3686210             -0.6506830        
 13      0.6444310              0.7151330        
 14      0.2483460              0.9592410        
 15      0.0971750             -0.9371570        
P   1
  1      0.0365650              1.0000000        
P   1
  1      0.0137600              1.0000000        
D   7
  1    101.9040000              0.0035750        
  2     30.0337000              0.0255750        
  3     10.9238000              0.0977470        
  4      4.3974000              0.2370560        
  5      1.8159500              0.3579230        
  6      0.7257310              0.3658070        
  7      0.2699610              0.2362960        
D   7
  1    101.9040000             -0.0036460        
  2     30.0337000             -0.0260790        
  3     10.9238000             -0.1024550        
  4      4.3974000             -0.2488950        
  5      1.8159500             -0.3018870        
  6      0.7257310              0.0083690        
  7      0.2699610              0.5397650        
D   7
  1    101.9040000              0.0058600        
  2     30.0337000              0.0421430        
  3     10.9238000              0.1737480        
  4      4.3974000              0.3964200        
  5      1.8159500              0.1643200        
  6      0.7257310             -0.7198750        
  7      0.2699610             -0.1641420        
D   1
  1      0.0877600              1.0000000        
D   1
  1      0.0285300              1.0000000        
F   1
  1      2.7032000              1.0000000        
F   1
  1      0.6438000              1.0000000        
F   1
  1      0.2176400              1.0000000        
G   1
  1      1.7022000              1.0000000        
G   1
  1      0.6143600              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Fe
data:
IRON
S   19
  1 4316265.0000000             0.0001400        
  2 646342.4000000              0.0004050        
  3 147089.7000000              0.0011190        
  4  41661.5200000              0.0029070        
  5  13590.7700000              0.0075710        
  6   4905.7500000              0.0198180        
  7   1912.7460000              0.0507340        
  8    792.6043000              0.1187290        
  9    344.8065000              0.2311640        
 10    155.8999000              0.3193220        
 11     72.2309100              0.2336480        
 12     32.7250600              0.0740220        
 13     15.6676200              0.0909520        
 14      7.5034830              0.0888980        
 15      3.3122230              0.0143020        
 16      1.5584710             -0.0003870        
 17      0.6839140              0.0000080        
 18      0.1467570             -0.0000250        
 19      0.0705830              0.0000320        
S   19
  1 4316265.0000000            -0.0000720        
  2 646342.4000000             -0.0002090        
  3 147089.7000000             -0.0005790        
  4  41661.5200000             -0.0015060        
  5  13590.7700000             -0.0039390        
  6   4905.7500000             -0.0103960        
  7   1912.7460000             -0.0270740        
  8    792.6043000             -0.0657770        
  9    344.8065000             -0.1390820        
 10    155.8999000             -0.2301500        
 11     72.2309100             -0.2296630        
 12     32.7250600              0.0460910        
 13     15.6676200              0.5150510        
 14      7.5034830              0.4871750        
 15      3.3122230              0.0843800        
 16      1.5584710             -0.0059110        
 17      0.6839140             -0.0000440        
 18      0.1467570             -0.0004870        
 19      0.0705830              0.0004370        
S   19
  1 4316265.0000000             0.0000170        
  2 646342.4000000              0.0000490        
  3 147089.7000000              0.0001350        
  4  41661.5200000              0.0003520        
  5  13590.7700000              0.0009230        
  6   4905.7500000              0.0024520        
  7   1912.7460000              0.0064510        
  8    792.6043000              0.0161060        
  9    344.8065000              0.0357420        
 10    155.8999000              0.0655280        
 11     72.2309100              0.0744300        
 12     32.7250600             -0.0257110        
 13     15.6676200             -0.3086450        
 14      7.5034830             -0.4465440        
 15      3.3122230              0.1489850        
 16      1.5584710              0.7203950        
 17      0.6839140              0.3896980        
 18      0.1467570              0.0191840        
 19      0.0705830             -0.0070230        
S   19
  1 4316265.0000000            -0.0000040        
  2 646342.4000000             -0.0000110        
  3 147089.7000000             -0.0000290        
  4  41661.5200000             -0.0000770        
  5  13590.7700000             -0.0002010        
  6   4905.7500000             -0.0005350        
  7   1912.7460000             -0.0014080        
  8    792.6043000             -0.0035180        
  9    344.8065000             -0.0078140        
 10    155.8999000             -0.0143720        
 11     72.2309100             -0.0163830        
 12     32.7250600              0.0056430        
 13     15.6676200              0.0712210        
 14      7.5034830              0.1078000        
 15      3.3122230             -0.0442620        
 16      1.5584710             -0.2259990        
 17      0.6839140             -0.2376280        
 18      0.1467570              0.2977800        
 19      0.0705830              0.5654970        
S   19
  1 4316265.0000000            -0.0000070        
  2 646342.4000000             -0.0000210        
  3 147089.7000000             -0.0000580        
  4  41661.5200000             -0.0001550        
  5  13590.7700000             -0.0003930        
  6   4905.7500000             -0.0011010        
  7   1912.7460000             -0.0026930        
  8    792.6043000             -0.0074040        
  9    344.8065000             -0.0144840        
 10    155.8999000             -0.0318530        
 11     72.2309100             -0.0253520        
 12     32.7250600             -0.0078870        
 13     15.6676200              0.1914700        
 14      7.5034830              0.1482420        
 15      3.3122230              0.0507610        
 16      1.5584710             -1.0122460        
 17      0.6839140              0.3423390        
 18      0.1467570              1.8572660        
 19      0.0705830             -1.0636790        
S   19
  1 4316265.0000000            -0.0000120        
  2 646342.4000000             -0.0000360        
  3 147089.7000000             -0.0000990        
  4  41661.5200000             -0.0002630        
  5  13590.7700000             -0.0006640        
  6   4905.7500000             -0.0018690        
  7   1912.7460000             -0.0045420        
  8    792.6043000             -0.0126010        
  9    344.8065000             -0.0244230        
 10    155.8999000             -0.0546520        
 11     72.2309100             -0.0425410        
 12     32.7250600             -0.0159890        
 13     15.6676200              0.3459640        
 14      7.5034830              0.3206410        
 15      3.3122230             -0.2021250        
 16      1.5584710             -2.1606730        
 17      0.6839140              2.6274860        
 18      0.1467570             -0.4754520        
 19      0.0705830             -1.5666130        
S   1
  1      0.0314490              1.0000000        
S   1
  1      0.0140100              1.0000000        
P   15
  1  17745.6900000              0.0001230        
  2   4200.7210000              0.0005660        
  3   1364.4290000              0.0026080        
  4    522.0806000              0.0102950        
  5    221.4595000              0.0347510        
  6    100.9096000              0.0966900        
  7     48.4011500              0.2100300        
  8     23.9853600              0.3324570        
  9     12.1825000              0.3307710        
 10      6.2422980              0.1547330        
 11      3.1109440              0.0209640        
 12      1.5099580             -0.0023460        
 13      0.7108450             -0.0018540        
 14      0.2725980             -0.0003170        
 15      0.1039720              0.0000300        
P   15
  1  17745.6900000             -0.0000430        
  2   4200.7210000             -0.0002000        
  3   1364.4290000             -0.0009230        
  4    522.0806000             -0.0036680        
  5    221.4595000             -0.0125390        
  6    100.9096000             -0.0358480        
  7     48.4011500             -0.0808220        
  8     23.9853600             -0.1346970        
  9     12.1825000             -0.1369120        
 10      6.2422980              0.0337130        
 11      3.1109440              0.3356700        
 12      1.5099580              0.4554960        
 13      0.7108450              0.2817600        
 14      0.2725980              0.0451500        
 15      0.1039720             -0.0031650        
P   15
  1  17745.6900000              0.0000090        
  2   4200.7210000              0.0000440        
  3   1364.4290000              0.0002010        
  4    522.0806000              0.0008000        
  5    221.4595000              0.0027380        
  6    100.9096000              0.0078480        
  7     48.4011500              0.0177390        
  8     23.9853600              0.0297490        
  9     12.1825000              0.0303890        
 10      6.2422980             -0.0107650        
 11      3.1109440             -0.0876890        
 12      1.5099580             -0.1284700        
 13      0.7108450             -0.0739960        
 14      0.2725980              0.2154550        
 15      0.1039720              0.5720050        
P   15
  1  17745.6900000              0.0000140        
  2   4200.7210000              0.0000660        
  3   1364.4290000              0.0003030        
  4    522.0806000              0.0012190        
  5    221.4595000              0.0041200        
  6    100.9096000              0.0119530        
  7     48.4011500              0.0266200        
  8     23.9853600              0.0456990        
  9     12.1825000              0.0450330        
 10      6.2422980             -0.0130110        
 11      3.1109440             -0.1413750        
 12      1.5099580             -0.1941480        
 13      0.7108450             -0.1017700        
 14      0.2725980              0.4678640        
 15      0.1039720              0.6242180        
P   15
  1  17745.6900000              0.0000300        
  2   4200.7210000              0.0001340        
  3   1364.4290000              0.0006590        
  4    522.0806000              0.0024470        
  5    221.4595000              0.0090140        
  6    100.9096000              0.0238230        
  7     48.4011500              0.0593640        
  8     23.9853600              0.0875800        
  9     12.1825000              0.1222860        
 10      6.2422980             -0.0681120        
 11      3.1109440             -0.3519070        
 12      1.5099580             -0.6237060        
 13      0.7108450              0.8414480        
 14      0.2725980              0.7920700        
 15      0.1039720             -0.9175100        
P   1
  1      0.0381660              1.0000000        
P   1
  1      0.0140100              1.0000000        
D   7
  1    114.8840000              0.0035320        
  2     33.8878000              0.0255500        
  3     12.3730000              0.0983570        
  4      4.9992500              0.2379190        
  5      2.0704300              0.3565390        
  6      0.8281830              0.3628480        
  7      0.3075470              0.2388030        
D   7
  1    114.8840000             -0.0038960        
  2     33.8878000             -0.0282070        
  3     12.3730000             -0.1115730        
  4      4.9992500             -0.2728390        
  5      2.0704300             -0.3171520        
  6      0.8281830              0.0520620        
  7      0.3075470              0.5612690        
D   7
  1    114.8840000              0.0057030        
  2     33.8878000              0.0416910        
  3     12.3730000              0.1720430        
  4      4.9992500              0.4086070        
  5      2.0704300              0.1195250        
  6      0.8281830             -0.7660380        
  7      0.3075470             -0.0430810        
D   1
  1      0.0994550              1.0000000        
D   1
  1      0.0321600              1.0000000        
F   1
  1      3.2243000              1.0000000        
F   1
  1      0.7758000              1.0000000        
F   1
  1      0.2672300              1.0000000        
G   1
  1      2.0515000              1.0000000        
G   1
  1      0.7642600              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Co
data:
COBALT
S   19
  1 4675675.0000000             0.0001460        
  2 700161.5000000              0.0004220        
  3 159337.3000000              0.0011570        
  4  45130.4600000              0.0029820        
  5  14722.3800000              0.0076950        
  6   5314.2220000              0.0199530        
  7   2072.0180000              0.0507170        
  8    858.6188000              0.1182300        
  9    373.5497000              0.2298040        
 10    168.9229000              0.3172830        
 11     78.2963900              0.2323250        
 12     35.5212300              0.0748630        
 13     17.0414400              0.0946490        
 14      8.1730000              0.0916250        
 15      3.6103180              0.0146600        
 16      1.6970470             -0.0004140        
 17      0.7435320              0.0000050        
 18      0.1583440             -0.0000280        
 19      0.0750360              0.0000290        
S   19
  1 4675675.0000000            -0.0000770        
  2 700161.5000000             -0.0002220        
  3 159337.3000000             -0.0006100        
  4  45130.4600000             -0.0015760        
  5  14722.3800000             -0.0040850        
  6   5314.2220000             -0.0106780        
  7   2072.0180000             -0.0276130        
  8    858.6188000             -0.0668160        
  9    373.5497000             -0.1409790        
 10    168.9229000             -0.2329210        
 11     78.2963900             -0.2320460        
 12     35.5212300              0.0465530        
 13     17.0414400              0.5169650        
 14      8.1730000              0.4848400        
 15      3.6103180              0.0832890        
 16      1.6970470             -0.0058110        
 17      0.7435320             -0.0000540        
 18      0.1583440             -0.0004680        
 19      0.0750360              0.0003890        
S   19
  1 4675675.0000000             0.0000180        
  2 700161.5000000              0.0000520        
  3 159337.3000000              0.0001420        
  4  45130.4600000              0.0003670        
  5  14722.3800000              0.0009540        
  6   5314.2220000              0.0025120        
  7   2072.0180000              0.0065640        
  8    858.6188000              0.0163310        
  9    373.5497000              0.0361860        
 10    168.9229000              0.0663520        
 11     78.2963900              0.0753430        
 12     35.5212300             -0.0264870        
 13     17.0414400             -0.3148050        
 14      8.1730000             -0.4467120        
 15      3.6103180              0.1601200        
 16      1.6970470              0.7213240        
 17      0.7435320              0.3823570        
 18      0.1583440              0.0181880        
 19      0.0750360             -0.0064150        
S   19
  1 4675675.0000000            -0.0000040        
  2 700161.5000000             -0.0000110        
  3 159337.3000000             -0.0000300        
  4  45130.4600000             -0.0000780        
  5  14722.3800000             -0.0002040        
  6   5314.2220000             -0.0005360        
  7   2072.0180000             -0.0014020        
  8    858.6188000             -0.0034900        
  9    373.5497000             -0.0077400        
 10    168.9229000             -0.0142400        
 11     78.2963900             -0.0162270        
 12     35.5212300              0.0056920        
 13     17.0414400              0.0711360        
 14      8.1730000              0.1054210        
 15      3.6103180             -0.0461870        
 16      1.6970470             -0.2220020        
 17      0.7435320             -0.2286240        
 18      0.1583440              0.2913320        
 19      0.0750360              0.5630580        
S   19
  1 4675675.0000000            -0.0000070        
  2 700161.5000000             -0.0000220        
  3 159337.3000000             -0.0000590        
  4  45130.4600000             -0.0001550        
  5  14722.3800000             -0.0003910        
  6   5314.2220000             -0.0010810        
  7   2072.0180000             -0.0026380        
  8    858.6188000             -0.0071860        
  9    373.5497000             -0.0141410        
 10    168.9229000             -0.0308010        
 11     78.2963900             -0.0250300        
 12     35.5212300             -0.0064990        
 13     17.0414400              0.1848310        
 14      8.1730000              0.1464850        
 15      3.6103180              0.0302550        
 16      1.6970470             -0.9422380        
 17      0.7435320              0.3006350        
 18      0.1583440              1.7414180        
 19      0.0750360             -0.8549780        
S   19
  1 4675675.0000000            -0.0000130        
  2 700161.5000000             -0.0000390        
  3 159337.3000000             -0.0001060        
  4  45130.4600000             -0.0002790        
  5  14722.3800000             -0.0007010        
  6   5314.2220000             -0.0019420        
  7   2072.0180000             -0.0047230        
  8    858.6188000             -0.0129400        
  9    373.5497000             -0.0253430        
 10    168.9229000             -0.0558190        
 11     78.2963900             -0.0449660        
 12     35.5212300             -0.0133060        
 13     17.0414400              0.3496310        
 14      8.1730000              0.3478650        
 15      3.6103180             -0.2728950        
 16      1.6970470             -2.0932430        
 17      0.7435320              2.5711840        
 18      0.1583440             -0.3869540        
 19      0.0750360             -1.5896740        
S   1
  1      0.0330910              1.0000000        
S   1
  1      0.0145900              1.0000000        
P   15
  1  19267.7800000              0.0001300        
  2   4560.9860000              0.0005820        
  3   1481.4360000              0.0026480        
  4    566.8671000              0.0103810        
  5    240.4910000              0.0349630        
  6    109.6105000              0.0972290        
  7     52.5949100              0.2112480        
  8     26.0836100              0.3338520        
  9     13.2614300              0.3297510        
 10      6.7997780              0.1522940        
 11      3.3934140              0.0202650        
 12      1.6487660             -0.0022850        
 13      0.7762820             -0.0018110        
 14      0.2972090             -0.0002960        
 15      0.1133520              0.0000280        
P   15
  1  19267.7800000             -0.0000460        
  2   4560.9860000             -0.0002080        
  3   1481.4360000             -0.0009470        
  4    566.8671000             -0.0037380        
  5    240.4910000             -0.0127500        
  6    109.6105000             -0.0364470        
  7     52.5949100             -0.0822350        
  8     26.0836100             -0.1369990        
  9     13.2614300             -0.1371210        
 10      6.7997780              0.0393210        
 11      3.3934140              0.3412260        
 12      1.6487660              0.4536340        
 13      0.7762820              0.2761140        
 14      0.2972090              0.0436650        
 15      0.1133520             -0.0030700        
P   15
  1  19267.7800000             -0.0000100        
  2   4560.9860000             -0.0000460        
  3   1481.4360000             -0.0002090        
  4    566.8671000             -0.0008250        
  5    240.4910000             -0.0028170        
  6    109.6105000             -0.0080680        
  7     52.5949100             -0.0182680        
  8     26.0836100             -0.0305860        
  9     13.2614300             -0.0308830        
 10      6.7997780              0.0123030        
 11      3.3934140              0.0904310        
 12      1.6487660              0.1308200        
 13      0.7762820              0.0692110        
 14      0.2972090             -0.2248820        
 15      0.1133520             -0.5696560        
P   15
  1  19267.7800000              0.0000160        
  2   4560.9860000              0.0000720        
  3   1481.4360000              0.0003260        
  4    566.8671000              0.0012980        
  5    240.4910000              0.0043920        
  6    109.6105000              0.0127000        
  7     52.5949100              0.0284240        
  8     26.0836100              0.0485330        
  9     13.2614300              0.0477520        
 10      6.7997780             -0.0166520        
 11      3.3934140             -0.1536670        
 12      1.6487660             -0.2056630        
 13      0.7762820             -0.0721800        
 14      0.2972090              0.4831410        
 15      0.1133520              0.5994720        
P   15
  1  19267.7800000              0.0000330        
  2   4560.9860000              0.0001460        
  3   1481.4360000              0.0006970        
  4    566.8671000              0.0026050        
  5    240.4910000              0.0094500        
  6    109.6105000              0.0253560        
  7     52.5949100              0.0621220        
  8     26.0836100              0.0939380        
  9     13.2614300              0.1254080        
 10      6.7997780             -0.0692560        
 11      3.3934140             -0.4148930        
 12      1.6487660             -0.5713060        
 13      0.7762820              0.9059860        
 14      0.2972090              0.6871310        
 15      0.1133520             -0.8901150        
P   1
  1      0.0415100              1.0000000        
P   1
  1      0.0152000              1.0000000        
D   7
  1    128.3920000              0.0035050        
  2     37.8938000              0.0255830        
  3     13.8798000              0.0990840        
  4      5.6254400              0.2391390        
  5      2.3353900              0.3561510        
  6      0.9351920              0.3604140        
  7      0.3469530              0.2392120        
D   7
  1    128.3920000             -0.0040650        
  2     37.8938000             -0.0297290        
  3     13.8798000             -0.1184660        
  4      5.6254400             -0.2897200        
  5      2.3353900             -0.3203480        
  6      0.9351920              0.0856800        
  7      0.3469530              0.5591230        
D   7
  1    128.3920000              0.0054720        
  2     37.8938000              0.0404550        
  3     13.8798000              0.1672810        
  4      5.6254400              0.4079820        
  5      2.3353900              0.0937800        
  6      0.9351920             -0.7662770        
  7      0.3469530             -0.0083060        
D   1
  1      0.1117230              1.0000000        
D   1
  1      0.0359800              1.0000000        
F   1
  1      3.7724000              1.0000000        
F   1
  1      0.9170000              1.0000000        
F   1
  1      0.3204100              1.0000000        
G   1
  1      2.4229000              1.0000000        
G   1
  1      0.9281600              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Ni
data:
NICKEL
S   19
  1 5045991.0000000             0.0001570        
  2 755614.2000000              0.0004530        
  3 171956.8000000              0.0012370        
  4  48704.7900000              0.0031650        
  5  15888.4100000              0.0080950        
  6   5735.1230000              0.0208040        
  7   2236.1370000              0.0525340        
  8    926.6468000              0.1221290        
  9    403.1743000              0.2376390        
 10    182.3476000              0.3303120        
 11     84.5488500              0.2459140        
 12     38.3963400              0.0722760        
 13     18.4585900              0.0635120        
 14      8.8635480              0.0618840        
 15      3.9162270              0.0094000        
 16      1.8388700             -0.0002190        
 17      0.8043620             -0.0000790        
 18      0.1697970             -0.0000050        
 19      0.0793060              0.0000030        
S   19
  1 5045991.0000000            -0.0000710        
  2 755614.2000000             -0.0002060        
  3 171956.8000000             -0.0005620        
  4  48704.7900000             -0.0014420        
  5  15888.4100000             -0.0037060        
  6   5735.1230000             -0.0096110        
  7   2236.1370000             -0.0247360        
  8    926.6468000             -0.0599030        
  9    403.1743000             -0.1273860        
 10    182.3476000             -0.2141810        
 11     84.5488500             -0.2183240        
 12     38.3963400              0.0525980        
 13     18.4585900              0.5249320        
 14      8.8635480              0.4880070        
 15      3.9162270              0.0824840        
 16      1.8388700             -0.0067950        
 17      0.8043620             -0.0006430        
 18      0.1697970             -0.0004920        
 19      0.0793060              0.0003540        
S   19
  1 5045991.0000000             0.0000190        
  2 755614.2000000              0.0000540        
  3 171956.8000000              0.0001480        
  4  48704.7900000              0.0003810        
  5  15888.4100000              0.0009810        
  6   5735.1230000              0.0025590        
  7   2236.1370000              0.0066410        
  8    926.6468000              0.0164600        
  9    403.1743000              0.0364190        
 10    182.3476000              0.0667320        
 11     84.5488500              0.0757390        
 12     38.3963400             -0.0275100        
 13     18.4585900             -0.3190460        
 14      8.8635480             -0.4449190        
 15      3.9162270              0.1724220        
 16      1.8388700              0.7155720        
 17      0.8043620              0.3791720        
 18      0.1697970              0.0199360        
 19      0.0793060             -0.0074760        
S   19
  1 5045991.0000000            -0.0000040        
  2 755614.2000000             -0.0000110        
  3 171956.8000000             -0.0000310        
  4  48704.7900000             -0.0000810        
  5  15888.4100000             -0.0002080        
  6   5735.1230000             -0.0005430        
  7   2236.1370000             -0.0014080        
  8    926.6468000             -0.0034930        
  9    403.1743000             -0.0077330        
 10    182.3476000             -0.0142230        
 11     84.5488500             -0.0161810        
 12     38.3963400              0.0058410        
 13     18.4585900              0.0715790        
 14      8.8635480              0.1037370        
 15      3.9162270             -0.0483150        
 16      1.8388700             -0.2193040        
 17      0.8043620             -0.2208170        
 18      0.1697970              0.2869700        
 19      0.0793060              0.5599800        
S   19
  1 5045991.0000000            -0.0000080        
  2 755614.2000000             -0.0000230        
  3 171956.8000000             -0.0000620        
  4  48704.7900000             -0.0001630        
  5  15888.4100000             -0.0004080        
  6   5735.1230000             -0.0011120        
  7   2236.1370000             -0.0027090        
  8    926.6468000             -0.0073090        
  9    403.1743000             -0.0144650        
 10    182.3476000             -0.0311820        
 11     84.5488500             -0.0258350        
 12     38.3963400             -0.0053470        
 13     18.4585900              0.1860150        
 14      8.8635480              0.1546580        
 15      3.9162270              0.0114970        
 16      1.8388700             -0.9445660        
 17      0.8043620              0.3343100        
 18      0.1697970              1.6418710        
 19      0.0793060             -0.7399980        
S   19
  1 5045991.0000000            -0.0000140        
  2 755614.2000000             -0.0000410        
  3 171956.8000000             -0.0001120        
  4  48704.7900000             -0.0002930        
  5  15888.4100000             -0.0007340        
  6   5735.1230000             -0.0019960        
  7   2236.1370000             -0.0048850        
  8    926.6468000             -0.0131080        
  9    403.1743000             -0.0262220        
 10    182.3476000             -0.0559520        
 11     84.5488500             -0.0480980        
 12     38.3963400             -0.0074570        
 13     18.4585900              0.3403920        
 14      8.8635480              0.3967560        
 15      3.9162270             -0.3814920        
 16      1.8388700             -1.9913800        
 17      0.8043620              2.5352790        
 18      0.1697970             -0.4325800        
 19      0.0793060             -1.4869520        
S   1
  1      0.0346770              1.0000000        
S   1
  1      0.0151600              1.0000000        
P   15
  1  21027.9200000              0.0001350        
  2   4977.5600000              0.0005920        
  3   1616.7400000              0.0026560        
  4    618.6718000              0.0103370        
  5    262.5183000              0.0347520        
  6    119.6907000              0.0967040        
  7     57.4658500              0.2106590        
  8     28.5282900              0.3338280        
  9     14.5214800              0.3302200        
 10      7.4538500              0.1528010        
 11      3.7235530              0.0201490        
 12      1.8098130             -0.0027090        
 13      0.8513360             -0.0021100        
 14      0.3234058             -0.0003520        
 15      0.1190210              0.0000360        
P   15
  1  21027.9200000             -0.0000480        
  2   4977.5600000             -0.0002120        
  3   1616.7400000             -0.0009520        
  4    618.6718000             -0.0037330        
  5    262.5183000             -0.0127070        
  6    119.6907000             -0.0363710        
  7     57.4658500             -0.0822820        
  8     28.5282900             -0.1376490        
  9     14.5214800             -0.1371660        
 10      7.4538500              0.0402870        
 11      3.7235530              0.3422120        
 12      1.8098130              0.4496570        
 13      0.8513360              0.2777700        
 14      0.3234058              0.0464150        
 15      0.1190210             -0.0029490        
P   15
  1  21027.9200000              0.0000100        
  2   4977.5600000              0.0000430        
  3   1616.7400000              0.0001930        
  4    618.6718000              0.0007600        
  5    262.5183000              0.0025820        
  6    119.6907000              0.0074280        
  7     57.4658500              0.0167980        
  8     28.5282900              0.0283950        
  9     14.5214800              0.0281620        
 10      7.4538500             -0.0111460        
 11      3.7235530             -0.0833490        
 12      1.8098130             -0.1160880        
 13      0.8513360             -0.0700600        
 14      0.3234058              0.1995030        
 15      0.1190210              0.5660100        
P   15
  1  21027.9200000              0.0000200        
  2   4977.5600000              0.0000880        
  3   1616.7400000              0.0003950        
  4    618.6718000              0.0015560        
  5    262.5183000              0.0052820        
  6    119.6907000              0.0152130        
  7     57.4658500              0.0343730        
  8     28.5282900              0.0584340        
  9     14.5214800              0.0589690        
 10      7.4538500             -0.0229370        
 11      3.7235530             -0.1978840        
 12      1.8098130             -0.2473250        
 13      0.8513360              0.0095690        
 14      0.3234058              0.5450030        
 15      0.1190210              0.5235180        
P   15
  1  21027.9200000              0.0000360        
  2   4977.5600000              0.0001550        
  3   1616.7400000              0.0007280        
  4    618.6718000              0.0027250        
  5    262.5183000              0.0097810        
  6    119.6907000              0.0265470        
  7     57.4658500              0.0644440        
  8     28.5282900              0.0994710        
  9     14.5214800              0.1302080        
 10      7.4538500             -0.0707070        
 11      3.7235530             -0.4819430        
 12      1.8098130             -0.5056470        
 13      0.8513360              1.0016490        
 14      0.3234058              0.4887760        
 15      0.1190210             -0.8793020        
P   1
  1      0.0421620              1.0000000        
P   1
  1      0.0149400              1.0000000        
D   7
  1    142.5904000              0.0033890        
  2     42.1021900              0.0249280        
  3     15.4633700              0.0970560        
  4      6.2838100              0.2338120        
  5      2.6141700              0.3466580        
  6      1.0480200              0.3517990        
  7      0.3886520              0.2521850        
D   7
  1    142.5904000             -0.0035270        
  2     42.1021900             -0.0259470        
  3     15.4633700             -0.1036600        
  4      6.2838100             -0.2523870        
  5      2.6141700             -0.2967270        
  6      1.0480200             -0.0005790        
  7      0.3886520              0.4403890        
D   7
  1    142.5904000              0.0050760        
  2     42.1021900              0.0378570        
  3     15.4633700              0.1549620        
  4      6.2838100              0.3852530        
  5      2.6141700              0.1775600        
  6      1.0480200             -0.6259900        
  7      0.3886520             -0.3418510        
D   1
  1      0.1246640              1.0000000        
D   1
  1      0.0399900              1.0000000        
F   1
  1      4.3455000              1.0000000        
F   1
  1      1.0680000              1.0000000        
F   1
  1      0.3772500              1.0000000        
G   1
  1      2.9284000              1.0000000        
G   1
  1      1.1744600              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Cu
data:
COPPER
S   19
  1 5430321.0000000             0.0001580        
  2 813166.5000000              0.0004520        
  3 185054.4000000              0.0012290        
  4  52414.6600000              0.0031200        
  5  17098.6800000              0.0079120        
  6   6171.9940000              0.0201420        
  7   2406.4810000              0.0504620        
  8    997.2584000              0.1166160        
  9    433.9289000              0.2255430        
 10    196.2869000              0.3101520        
 11     91.0428000              0.2261390        
 12     41.3842500              0.0769920        
 13     19.9327800              0.1087550        
 14      9.5818910              0.1029690        
 15      4.2345160              0.0162990        
 16      1.9858140             -0.0005390        
 17      0.8670830             -0.0000020        
 18      0.1813390             -0.0000380        
 19      0.0836570              0.0000260        
S   19
  1 5430321.0000000            -0.0000890        
  2 813166.5000000             -0.0002550        
  3 185054.4000000             -0.0006940        
  4  52414.6600000             -0.0017660        
  5  17098.6800000             -0.0044980        
  6   6171.9940000             -0.0115450        
  7   2406.4810000             -0.0294180        
  8    997.2584000             -0.0705170        
  9    433.9289000             -0.1477880        
 10    196.2869000             -0.2423800        
 11     91.0428000             -0.2390600        
 12     41.3842500              0.0476930        
 13     19.9327800              0.5194670        
 14      9.5818910              0.4781070        
 15      4.2345160              0.0805580        
 16      1.9858140             -0.0056280        
 17      0.8670830             -0.0000720        
 18      0.1813390             -0.0004330        
 19      0.0836570              0.0003080        
S   19
  1 5430321.0000000             0.0000200        
  2 813166.5000000              0.0000570        
  3 185054.4000000              0.0001560        
  4  52414.6600000              0.0003990        
  5  17098.6800000              0.0010190        
  6   6171.9940000              0.0026360        
  7   2406.4810000              0.0067920        
  8    997.2584000              0.0167720        
  9    433.9289000              0.0370240        
 10    196.2869000              0.0678320        
 11     91.0428000              0.0767680        
 12     41.3842500             -0.0285880        
 13     19.9327800             -0.3262330        
 14      9.5818910             -0.4451460        
 15      4.2345160              0.1815320        
 16      1.9858140              0.7219160        
 17      0.8670830              0.3686320        
 18      0.1813390              0.0163950        
 19      0.0836570             -0.0055260        
S   19
  1 5430321.0000000            -0.0000040        
  2 813166.5000000             -0.0000120        
  3 185054.4000000             -0.0000320        
  4  52414.6600000             -0.0000820        
  5  17098.6800000             -0.0002080        
  6   6171.9940000             -0.0005390        
  7   2406.4810000             -0.0013880        
  8    997.2584000             -0.0034300        
  9    433.9289000             -0.0075790        
 10    196.2869000             -0.0139340        
 11     91.0428000             -0.0158250        
 12     41.3842500              0.0058910        
 13     19.9327800              0.0706480        
 14      9.5818910              0.1003460        
 15      4.2345160             -0.0494610        
 16      1.9858140             -0.2136180        
 17      0.8670830             -0.2122030        
 18      0.1813390              0.2812990        
 19      0.0836570              0.5560680        
S   19
  1 5430321.0000000            -0.0000080        
  2 813166.5000000             -0.0000220        
  3 185054.4000000             -0.0000590        
  4  52414.6600000             -0.0001520        
  5  17098.6800000             -0.0003780        
  6   6171.9940000             -0.0010180        
  7   2406.4810000             -0.0024730        
  8    997.2584000             -0.0066140        
  9    433.9289000             -0.0131520        
 10    196.2869000             -0.0280830        
 11     91.0428000             -0.0236610        
 12     41.3842500             -0.0036580        
 13     19.9327800              0.1674510        
 14      9.5818910              0.1378490        
 15      4.2345160              0.0016950        
 16      1.9858140             -0.7988610        
 17      0.8670830              0.2036390        
 18      0.1813390              1.5496910        
 19      0.0836570             -0.4950240        
S   19
  1 5430321.0000000            -0.0000150        
  2 813166.5000000             -0.0000440        
  3 185054.4000000             -0.0001200        
  4  52414.6600000             -0.0003110        
  5  17098.6800000             -0.0007720        
  6   6171.9940000             -0.0020890        
  7   2406.4810000             -0.0050510        
  8    997.2584000             -0.0135990        
  9    433.9289000             -0.0268750        
 10    196.2869000             -0.0581380        
 11     91.0428000             -0.0483310        
 12     41.3842500             -0.0099160        
 13     19.9327800              0.3623720        
 14      9.5818910              0.3778960        
 15      4.2345160             -0.3717270        
 16      1.9858140             -1.9911290        
 17      0.8670830              2.4682360        
 18      0.1813390             -0.2144460        
 19      0.0836570             -1.6347140        
S   1
  1      0.0362670              1.0000000        
S   1
  1      0.0157200              1.0000000        
P   15
  1  22760.5700000              0.0001410        
  2   5387.6790000              0.0006050        
  3   1749.9450000              0.0026840        
  4    669.6653000              0.0103700        
  5    284.1948000              0.0347760        
  6    129.6077000              0.0967260        
  7     62.2541500              0.2108770        
  8     30.9296400              0.3341900        
  9     15.7582700              0.3295570        
 10      8.0942110              0.1519250        
 11      4.0469210              0.0205070        
 12      1.9678690             -0.0019660        
 13      0.9252950             -0.0016310        
 14      0.3510930             -0.0002570        
 15      0.1267990              0.0000250        
P   15
  1  22760.5700000             -0.0000510        
  2   5387.6790000             -0.0002200        
  3   1749.9450000             -0.0009770        
  4    669.6653000             -0.0038030        
  5    284.1948000             -0.0129160        
  6    129.6077000             -0.0369520        
  7     62.2541500             -0.0837090        
  8     30.9296400             -0.1400770        
  9     15.7582700             -0.1384230        
 10      8.0942110              0.0434860        
 11      4.0469210              0.3460780        
 12      1.9678690              0.4512300        
 13      0.9252950              0.2726370        
 14      0.3510930              0.0424640        
 15      0.1267990             -0.0027690        
P   15
  1  22760.5700000              0.0000100        
  2   5387.6790000              0.0000430        
  3   1749.9450000              0.0001900        
  4    669.6653000              0.0007430        
  5    284.1948000              0.0025150        
  6    129.6077000              0.0072460        
  7     62.2541500              0.0163750        
  8     30.9296400              0.0277810        
  9     15.7582700              0.0271200        
 10      8.0942110             -0.0112260        
 11      4.0469210             -0.0814740        
 12      1.9678690             -0.1106180        
 13      0.9252950             -0.0686690        
 14      0.3510930              0.1921350        
 15      0.1267990              0.5631450        
P   15
  1  22760.5700000              0.0000190        
  2   5387.6790000              0.0000830        
  3   1749.9450000              0.0003680        
  4    669.6653000              0.0014470        
  5    284.1948000              0.0048660        
  6    129.6077000              0.0141210        
  7     62.2541500              0.0316400        
  8     30.9296400              0.0545670        
  9     15.7582700              0.0530450        
 10      8.0942110             -0.0199460        
 11      4.0469210             -0.1835090        
 12      1.9678690             -0.2173260        
 13      0.9252950             -0.0282170        
 14      0.3510930              0.5289300        
 15      0.1267990              0.5575620        
P   15
  1  22760.5700000              0.0000390        
  2   5387.6790000              0.0001630        
  3   1749.9450000              0.0007550        
  4    669.6653000              0.0027930        
  5    284.1948000              0.0100480        
  6    129.6077000              0.0271150        
  7     62.2541500              0.0663200        
  8     30.9296400              0.1015580        
  9     15.7582700              0.1351580        
 10      8.0942110             -0.0778810        
 11      4.0469210             -0.4991720        
 12      1.9678690             -0.4817090        
 13      0.9252950              0.9798640        
 14      0.3510930              0.5025340        
 15      0.1267990             -0.8457230        
P   1
  1      0.0441620              1.0000000        
P   1
  1      0.0153800              1.0000000        
D   7
  1    177.6850000              0.0027090        
  2     52.5404000              0.0206850        
  3     19.4769000              0.0836260        
  4      8.0014600              0.2129230        
  5      3.3989200              0.3355660        
  6      1.4053800              0.3581080        
  7      0.5453300              0.2664410        
D   7
  1    177.6850000             -0.0033770        
  2     52.5404000             -0.0258190        
  3     19.4769000             -0.1072400        
  4      8.0014600             -0.2805410        
  5      3.3989200             -0.3487320        
  6      1.4053800              0.0216090        
  7      0.5453300              0.4916130        
D   7
  1    177.6850000              0.0041660        
  2     52.5404000              0.0328750        
  3     19.4769000              0.1373620        
  4      8.0014600              0.3890960        
  5      3.3989200              0.1757660        
  6      1.4053800             -0.6834990        
  7      0.5453300             -0.2673480        
D   1
  1      0.1881100              1.0000000        
D   1
  1      0.0648900              1.0000000        
F   1
  1      5.0286000              1.0000000        
F   1
  1      1.2594000              1.0000000        
F   1
  1      0.4516500              1.0000000        
G   1
  1      3.4097000              1.0000000        
G   1
  1      1.4055600              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Zn
data:
ZINC
S   19
  1 5820021.0000000             0.0001810        
  2 871523.4000000              0.0005170        
  3 198335.0000000              0.0013980        
  4  56176.3100000              0.0035270        
  5  18325.8200000              0.0088750        
  6   6614.9550000              0.0224190        
  7   2579.1990000              0.0558730        
  8   1068.8490000              0.1290790        
  9    465.1045000              0.2514150        
 10    210.4130000              0.3533410        
 11     97.6162900              0.2703150        
 12     44.3802000              0.0652220        
 13     21.4230800             -0.0012330        
 14     10.3089100              0.0017950        
 15      4.5536450             -0.0008220        
 16      2.1328210              0.0003480        
 17      0.9296970             -0.0001310        
 18      0.1921470              0.0000440        
 19      0.0875950             -0.0000340        
S   19
  1 5820021.0000000            -0.0000570        
  2 871523.4000000             -0.0001630        
  3 198335.0000000             -0.0004420        
  4  56176.3100000             -0.0011190        
  5  18325.8200000             -0.0028350        
  6   6614.9550000             -0.0072510        
  7   2579.1990000             -0.0185310        
  8   1068.8490000             -0.0451410        
  9    465.1045000             -0.0983060        
 10    210.4130000             -0.1733870        
 11     97.6162900             -0.1868340        
 12     44.3802000              0.0652290        
 13     21.4230800              0.5320160        
 14     10.3089100              0.4835280        
 15      4.5536450              0.0815730        
 16      2.1328210             -0.0016950        
 17      0.9296970              0.0018290        
 18      0.1921470             -0.0003330        
 19      0.0875950              0.0002590        
S   19
  1 5820021.0000000             0.0000220        
  2 871523.4000000              0.0000620        
  3 198335.0000000              0.0001680        
  4  56176.3100000              0.0004250        
  5  18325.8200000              0.0010750        
  6   6614.9550000              0.0027590        
  7   2579.1990000              0.0070580        
  8   1068.8490000              0.0173590        
  9    465.1045000              0.0381960        
 10    210.4130000              0.0698660        
 11     97.6162900              0.0785690        
 12     44.3802000             -0.0304770        
 13     21.4230800             -0.3364460        
 14     10.3089100             -0.4468440        
 15      4.5536450              0.1925050        
 16      2.1328210              0.7303950        
 17      0.9296970              0.3557030        
 18      0.1921470              0.0116980        
 19      0.0875950             -0.0051350        
S   19
  1 5820021.0000000             0.0000040        
  2 871523.4000000              0.0000130        
  3 198335.0000000              0.0000340        
  4  56176.3100000              0.0000860        
  5  18325.8200000              0.0002180        
  6   6614.9550000              0.0005590        
  7   2579.1990000              0.0014290        
  8   1068.8490000              0.0035270        
  9    465.1045000              0.0077430        
 10    210.4130000              0.0143060        
 11     97.6162900              0.0160020        
 12     44.3802000             -0.0059930        
 13     21.4230800             -0.0737340        
 14     10.3089100             -0.0999900        
 15      4.5536450              0.0503190        
 16      2.1328210              0.2265840        
 17      0.9296970              0.2085750        
 18      0.1921470             -0.3426590        
 19      0.0875950             -0.5537360        
S   19
  1 5820021.0000000            -0.0000120        
  2 871523.4000000             -0.0000340        
  3 198335.0000000             -0.0000920        
  4  56176.3100000             -0.0002360        
  5  18325.8200000             -0.0005790        
  6   6614.9550000             -0.0015670        
  7   2579.1990000             -0.0037110        
  8   1068.8490000             -0.0101370        
  9    465.1045000             -0.0194410        
 10    210.4130000             -0.0435090        
 11     97.6162900             -0.0328970        
 12     44.3802000             -0.0116540        
 13     21.4230800              0.2749530        
 14     10.3089100              0.1925200        
 15      4.5536450             -0.0335680        
 16      2.1328210             -1.3737440        
 17      0.9296970              0.8944720        
 18      0.1921470              1.6527400        
 19      0.0875950             -1.4224370        
S   19
  1 5820021.0000000             0.0000170        
  2 871523.4000000              0.0000490        
  3 198335.0000000              0.0001340        
  4  56176.3100000              0.0003390        
  5  18325.8200000              0.0008570        
  6   6614.9550000              0.0022090        
  7   2579.1990000              0.0056230        
  8   1068.8490000              0.0139690        
  9    465.1045000              0.0305880        
 10    210.4130000              0.0573300        
 11     97.6162900              0.0639310        
 12     44.3802000             -0.0204920        
 13     21.4230800             -0.3330400        
 14     10.3089100             -0.5856710        
 15      4.5536450              1.0017280        
 16      2.1328210              1.4209710        
 17      0.9296970             -2.7308990        
 18      0.1921470              2.1871820        
 19      0.0875950             -0.7685880        
S   1
  1      0.0377020              1.0000000        
S   1
  1      0.0162300              1.0000000        
P   15
  1  24411.9800000              0.0001480        
  2   5778.5180000              0.0006240        
  3   1876.8620000              0.0027340        
  4    718.2361000              0.0104840        
  5    304.8327000              0.0350530        
  6    139.0453000              0.0973300        
  7     66.8041700              0.2119030        
  8     33.2069900              0.3346760        
  9     16.9281600              0.3270750        
 10      8.6962290              0.1493830        
 11      4.3505100              0.0223870        
 12      2.1165230              0.0015560        
 13      0.9953870              0.0004640        
 14      0.3756390              0.0000630        
 15      0.1338850             -0.0000010        
P   15
  1  24411.9800000             -0.0000560        
  2   5778.5180000             -0.0002340        
  3   1876.8620000             -0.0010300        
  4    718.2361000             -0.0039780        
  5    304.8327000             -0.0134720        
  6    139.0453000             -0.0384660        
  7     66.8041700             -0.0870240        
  8     33.2069900             -0.1450960        
  9     16.9281600             -0.1409790        
 10      8.6962290              0.0487290        
 11      4.3505100              0.3525240        
 12      2.1165230              0.4523900        
 13      0.9953870              0.2638190        
 14      0.3756390              0.0375680        
 15      0.1338850             -0.0024730        
P   15
  1  24411.9800000              0.0000100        
  2   5778.5180000              0.0000430        
  3   1876.8620000              0.0001900        
  4    718.2361000              0.0007360        
  5    304.8327000              0.0024840        
  6    139.0453000              0.0071540        
  7     66.8041700              0.0161380        
  8     33.2069900              0.0273510        
  9     16.9281600              0.0261260        
 10      8.6962290             -0.0120490        
 11      4.3505100             -0.0803120        
 12      2.1165230             -0.1062960        
 13      0.9953870             -0.0655610        
 14      0.3756390              0.1890660        
 15      0.1338850              0.5603730        
P   15
  1  24411.9800000              0.0000180        
  2   5778.5180000              0.0000750        
  3   1876.8620000              0.0003250        
  4    718.2361000              0.0012800        
  5    304.8327000              0.0042430        
  6    139.0453000              0.0124460        
  7     66.8041700              0.0274640        
  8     33.2069900              0.0481910        
  9     16.9281600              0.0439460        
 10      8.6962290             -0.0163250        
 11      4.3505100             -0.1593140        
 12      2.1165230             -0.1756920        
 13      0.9953870             -0.0747810        
 14      0.3756390              0.4845400        
 15      0.1338850              0.6147430        
P   15
  1  24411.9800000              0.0000410        
  2   5778.5180000              0.0001670        
  3   1876.8620000              0.0007710        
  4    718.2361000              0.0028180        
  5    304.8327000              0.0101770        
  6    139.0453000              0.0271970        
  7     66.8041700              0.0671150        
  8     33.2069900              0.1011510        
  9     16.9281600              0.1367580        
 10      8.6962290             -0.0879950        
 11      4.3505100             -0.4887840        
 12      2.1165230             -0.4709370        
 13      0.9953870              0.9185580        
 14      0.3756390              0.5839990        
 15      0.1338850             -0.8293170        
P   1
  1      0.0460230              1.0000000        
P   1
  1      0.0158200              1.0000000        
D   7
  1    210.9473000              0.0023530        
  2     62.3915100              0.0183840        
  3     23.2648200              0.0762730        
  4      9.6233420              0.2008410        
  5      4.1394180              0.3289980        
  6      1.7440790              0.3618560        
  7      0.6953250              0.2736090        
D   7
  1    210.9473000              0.0032890        
  2     62.3915100              0.0258270        
  3     23.2648200              0.1099330        
  4      9.6233420              0.3017170        
  5      4.1394180              0.3873400        
  6      1.7440790             -0.0503910        
  7      0.6953250             -0.5385100        
D   7
  1    210.9473000              0.0037910        
  2     62.3915100              0.0316320        
  3     23.2648200              0.1315250        
  4      9.6233420              0.4230030        
  5      4.1394180              0.1330790        
  6      1.7440790             -0.7721180        
  7      0.6953250             -0.1077820        
D   1
  1      0.2487240              1.0000000        
D   1
  1      0.0889700              1.0000000        
F   1
  1      5.7344000              1.0000000        
F   1
  1      1.4615000              1.0000000        
F   1
  1      0.5365400              1.0000000        
G   1
  1      4.0243000              1.0000000        
G   1
  1      1.7512600              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Ga
data:
GALLIUM
S   18
  1 6558157.3000000             0.0001824        
  2 982025.3400000              0.0005177        
  3 223467.6900000              0.0013908        
  4  63288.2910000              0.0034763        
  5  20642.9400000              0.0086475        
  6   7450.5224000              0.0215824        
  7   2905.0744000              0.0533192        
  8   1204.2100000              0.1230467        
  9    524.3045400              0.2418302        
 10    237.4656300              0.3486610        
 11    110.5786600              0.2813675        
 12     51.3746240              0.0770693        
 13     24.4408460              0.0007199        
 14     11.7685910              0.0015065        
 15      5.3421190             -0.0007046        
 16      2.4950360              0.0002904        
 17      1.0987730             -0.0001217        
 18      0.2601800              0.0000481        
S   18
  1 6558157.3000000            -0.0000578        
  2 982025.3400000             -0.0001642        
  3 223467.6900000             -0.0004421        
  4  63288.2910000             -0.0011088        
  5  20642.9400000             -0.0027770        
  6   7450.5224000             -0.0070113        
  7   2905.0744000             -0.0177630        
  8   1204.2100000             -0.0430671        
  9    524.3045400             -0.0942979        
 10    237.4656300             -0.1682333        
 11    110.5786600             -0.1920558        
 12     51.3746240              0.0322130        
 13     24.4408460              0.5067776        
 14     11.7685910              0.5119130        
 15      5.3421190              0.1013758        
 16      2.4950360             -0.0005193        
 17      1.0987730              0.0019537        
 18      0.2601800             -0.0004132        
S   18
  1 6558157.3000000             0.0000221        
  2 982025.3400000              0.0000629        
  3 223467.6900000              0.0001693        
  4  63288.2910000              0.0004248        
  5  20642.9400000              0.0010643        
  6   7450.5224000              0.0026936        
  7   2905.0744000              0.0068360        
  8   1204.2100000              0.0167106        
  9    524.3045400              0.0370063        
 10    237.4656300              0.0682233        
 11    110.5786600              0.0815400        
 12     51.3746240             -0.0154147        
 13     24.4408460             -0.3146048        
 14     11.7685910             -0.4706133        
 15      5.3421190              0.1204001        
 16      2.4950360              0.7334175        
 17      1.0987730              0.4050372        
 18      0.2601800              0.0170135        
S   18
  1 6558157.3000000             0.0000052        
  2 982025.3400000              0.0000147        
  3 223467.6900000              0.0000397        
  4  63288.2910000              0.0000996        
  5  20642.9400000              0.0002495        
  6   7450.5224000              0.0006322        
  7   2905.0744000              0.0016023        
  8   1204.2100000              0.0039305        
  9    524.3045400              0.0086872        
 10    237.4656300              0.0161696        
 11    110.5786600              0.0192508        
 12     51.3746240             -0.0033586        
 13     24.4408460             -0.0797249        
 14     11.7685910             -0.1225769        
 15      5.3421190              0.0371685        
 16      2.4950360              0.2620987        
 17      1.0987730              0.2685482        
 18      0.2601800             -0.3443144        
S   1
  1      0.1270790              1.0000000        
S   1
  1      0.0544080              1.0000000        
S   1
  1      0.0143980              1.0000000        
P   11
  1   8050.1674000              0.0006619        
  2   1907.5361000              0.0035945        
  3    618.6274600              0.0170446        
  4    235.3241700              0.0632707        
  5     98.8996460              0.1772908        
  6     44.2482150              0.3424640        
  7     20.6174290              0.3863045        
  8      9.7805160              0.1801710        
  9      4.4412380              0.0212797        
 10      1.9640450              0.0011143        
 11      0.8335780              0.0002755        
P   11
  1   8050.1674000             -0.0002524        
  2   1907.5361000             -0.0013735        
  3    618.6274600             -0.0065895        
  4    235.3241700             -0.0248868        
  5     98.8996460             -0.0727876        
  6     44.2482150             -0.1475798        
  7     20.6174290             -0.1746522        
  8      9.7805160              0.0426881        
  9      4.4412380              0.4273103        
 10      1.9640450              0.4915516        
 11      0.8335780              0.1752072        
P   11
  1   8050.1674000              0.0000415        
  2   1907.5361000              0.0002216        
  3    618.6274600              0.0010930        
  4    235.3241700              0.0040097        
  5     98.8996460              0.0122163        
  6     44.2482150              0.0236719        
  7     20.6174290              0.0310083        
  8      9.7805160             -0.0149185        
  9      4.4412380             -0.0737916        
 10      1.9640450             -0.1263741        
 11      0.8335780              0.0201886        
P   1
  1      0.1934450              1.0000000        
P   1
  1      0.0561170              1.0000000        
P   1
  1      0.0193000              1.0000000        
D   7
  1    244.1474100              0.0021494        
  2     73.0675950              0.0166893        
  3     27.5920810              0.0702491        
  4     11.5465180              0.1900439        
  5      5.0486280              0.3240155        
  6      2.1784650              0.3667258        
  7      0.9002530              0.2772840        
D   1
  1      0.3373270              1.0000000        
D   1
  1      0.1169000              1.0000000        
D   1
  1      0.0387000              1.0000000        
F   1
  1      0.2881000              1.0000000        
F   1
  1      0.0980000              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Ge
data:
GERMANIUM
S   18
  1 7447966.8000000             0.0001822        
  2 1115318.2000000             0.0005145        
  3 253842.6500000              0.0013723        
  4  71915.2850000              0.0033954        
  5  23470.1810000              0.0083389        
  6   8477.4918000              0.0205281        
  7   3308.3908000              0.0501963        
  8   1372.6054000              0.1156725        
  9    598.2200700              0.2297711        
 10    271.3860200              0.3414376        
 11    126.9779500              0.2937718        
 12     60.2220650              0.0938429        
 13     28.0185820              0.0038664        
 14     13.5175220              0.0009616        
 15      6.3094060             -0.0004521        
 16      2.9045340              0.0001645        
 17      1.2875560             -0.0000840        
 18      0.1677320             -0.0000244        
S   18
  1 7447966.8000000            -0.0000580        
  2 1115318.2000000            -0.0001640        
  3 253842.6500000             -0.0004384        
  4  71915.2850000             -0.0010881        
  5  23470.1810000             -0.0026914        
  6   8477.4918000             -0.0066952        
  7   3308.3908000             -0.0167882        
  8   1372.6054000             -0.0404722        
  9    598.2200700             -0.0891604        
 10    271.3860200             -0.1612429        
 11    126.9779500             -0.1961658        
 12     60.2220650             -0.0038005        
 13     28.0185820              0.4725566        
 14     13.5175220              0.5395629        
 15      6.3094060              0.1279342        
 16      2.9045340              0.0019020        
 17      1.2875560              0.0018952        
 18      0.1677320              0.0002892        
S   18
  1 7447966.8000000             0.0000224        
  2 1115318.2000000             0.0000634        
  3 253842.6500000              0.0001696        
  4  71915.2850000              0.0004212        
  5  23470.1810000              0.0010425        
  6   8477.4918000              0.0025978        
  7   3308.3908000              0.0065314        
  8   1372.6054000              0.0158480        
  9    598.2200700              0.0353532        
 10    271.3860200              0.0657738        
 11    126.9779500              0.0840395        
 12     60.2220650              0.0009567        
 13     28.0185820             -0.2872865        
 14     13.5175220             -0.4905444        
 15      6.3094060              0.0442811        
 16      2.9045340              0.7311889        
 17      1.2875560              0.4540673        
 18      0.1677320             -0.0079970        
S   18
  1 7447966.8000000            -0.0000058        
  2 1115318.2000000            -0.0000164        
  3 253842.6500000             -0.0000437        
  4  71915.2850000             -0.0001087        
  5  23470.1810000             -0.0002689        
  6   8477.4918000             -0.0006707        
  7   3308.3908000             -0.0016844        
  8   1372.6054000             -0.0040999        
  9    598.2200700             -0.0091328        
 10    271.3860200             -0.0171394        
 11    126.9779500             -0.0218565        
 12     60.2220650             -0.0005639        
 13     28.0185820              0.0798817        
 14     13.5175220              0.1411329        
 15      6.3094060             -0.0165838        
 16      2.9045340             -0.2856200        
 17      1.2875560             -0.3225600        
 18      0.1677320              0.6018451        
S   1
  1      0.3365520              1.0000000        
S   1
  1      0.0710690              1.0000000        
S   1
  1      0.0273700              1.0000000        
P   11
  1   6979.5982000              0.0009045        
  2   1654.1648000              0.0050290        
  3    536.0286500              0.0237671        
  4    203.5371300              0.0858706        
  5     85.2375300              0.2264530        
  6     37.8419620              0.3905711        
  7     17.4065120              0.3511618        
  8      7.8814920              0.1041795        
  9      3.5332130              0.0035988        
 10      1.5214730              0.0018474        
 11      0.1990930              0.0001817        
P   11
  1   6979.5982000             -0.0003498        
  2   1654.1648000             -0.0019583        
  3    536.0286500             -0.0093328        
  4    203.5371300             -0.0346945        
  5     85.2375300             -0.0952765        
  6     37.8419620             -0.1759310        
  7     17.4065120             -0.1421821        
  8      7.8814920              0.1934415        
  9      3.5332130              0.5274765        
 10      1.5214730              0.3907285        
 11      0.1990930             -0.0030657        
P   11
  1   6979.5982000              0.0000691        
  2   1654.1648000              0.0003855        
  3    536.0286500              0.0018477        
  4    203.5371300              0.0068529        
  5     85.2375300              0.0190290        
  6     37.8419620              0.0350960        
  7     17.4065120              0.0284902        
  8      7.8814920             -0.0487535        
  9      3.5332130             -0.1254442        
 10      1.5214730             -0.1183218        
 11      0.1990930              0.5732381        
P   1
  1      0.5627040              1.0000000        
P   1
  1      0.0670310              1.0000000        
P   1
  1      0.0213680              1.0000000        
D   7
  1    282.2391100              0.0019567        
  2     84.5499570              0.0153772        
  3     32.0736560              0.0660168        
  4     13.4974950              0.1829713        
  5      5.9585500              0.3214080        
  6      2.6107880              0.3717620        
  7      1.1039870              0.2779650        
D   1
  1      0.4240490              1.0000000        
D   1
  1      0.1520000              1.0000000        
D   1
  1      0.0528000              1.0000000        
F   1
  1      0.3458000              1.0000000        
F   1
  1      0.1323000              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: As
data:
ARSENIC
S   18
  1 8482339.6000000             0.0001814        
  2 1270150.9000000             0.0005093        
  3 289056.9600000              0.0013499        
  4  81879.8490000              0.0033092        
  5  26716.5640000              0.0080346        
  6   9647.5842000              0.0195352        
  7   3764.1195000              0.0473155        
  8   1561.5656000              0.1088432        
  9    680.8146700              0.2182405        
 10    309.2411900              0.3332698        
 11    145.2573600              0.3043071        
 12     69.7390480              0.1117021        
 13     31.7703250              0.0074635        
 14     15.3917570              0.0003041        
 15      7.3415260             -0.0001422        
 16      3.3237160              0.0000195        
 17      1.4858670             -0.0000332        
 18      0.2115000             -0.0000085        
S   18
  1 8482339.6000000            -0.0000580        
  2 1270150.9000000            -0.0001631        
  3 289056.9600000             -0.0004333        
  4  81879.8490000             -0.0010653        
  5  26716.5640000             -0.0026056        
  6   9647.5842000             -0.0063963        
  7   3764.1195000             -0.0158830        
  8   1561.5656000             -0.0380819        
  9    680.8146700             -0.0843060        
 10    309.2411900             -0.1543663        
 11    145.2573600             -0.1981132        
 12     69.7390480             -0.0337610        
 13     31.7703250              0.4376385        
 14     15.3917570              0.5586616        
 15      7.3415260              0.1557008        
 16      3.3237160              0.0050104        
 17      1.4858670              0.0016803        
 18      0.2115000              0.0002287        
S   18
  1 8482339.6000000             0.0000227        
  2 1270150.9000000             0.0000638        
  3 289056.9600000              0.0001694        
  4  81879.8490000              0.0004166        
  5  26716.5640000              0.0010201        
  6   9647.5842000              0.0025068        
  7   3764.1195000              0.0062465        
  8   1561.5656000              0.0150513        
  9    680.8146700              0.0337751        
 10    309.2411900              0.0633668        
 11    145.2573600              0.0855997        
 12     69.7390480              0.0145510        
 13     31.7703250             -0.2621609        
 14     15.3917570             -0.5018263        
 15      7.3415260             -0.0199556        
 16      3.3237160              0.7227635        
 17      1.4858670              0.4940981        
 18      0.2115000             -0.0087975        
S   18
  1 8482339.6000000            -0.0000063        
  2 1270150.9000000            -0.0000176        
  3 289056.9600000             -0.0000469        
  4  81879.8490000             -0.0001153        
  5  26716.5640000             -0.0002822        
  6   9647.5842000             -0.0006943        
  7   3764.1195000             -0.0017284        
  8   1561.5656000             -0.0041768        
  9    680.8146700             -0.0093622        
 10    309.2411900             -0.0177065        
 11    145.2573600             -0.0239034        
 12     69.7390480             -0.0044050        
 13     31.7703250              0.0780718        
 14     15.3917570              0.1552442        
 15      7.3415260              0.0042661        
 16      3.3237160             -0.3025579        
 17      1.4858670             -0.3691550        
 18      0.2115000              0.6330380        
S   1
  1      0.4210860              1.0000000        
S   1
  1      0.0889740              1.0000000        
S   1
  1      0.0334070              1.0000000        
P   11
  1   7423.8614000              0.0009384        
  2   1759.5166000              0.0051335        
  3    570.2291600              0.0241004        
  4    216.5799700              0.0867645        
  5     90.7342520              0.2282785        
  6     40.3087910              0.3920317        
  7     18.5555020              0.3489380        
  8      8.3965430              0.1018376        
  9      3.7673670              0.0032734        
 10      1.6297010              0.0017729        
 11      0.2225030              0.0002170        
P   11
  1   7423.8614000             -0.0003685        
  2   1759.5166000             -0.0020300        
  3    570.2291600             -0.0096103        
  4    216.5799700             -0.0356190        
  5     90.7342520             -0.0976159        
  6     40.3087910             -0.1797007        
  7     18.5555020             -0.1414878        
  8      8.3965430              0.2043706        
  9      3.7673670              0.5378050        
 10      1.6297010              0.3787516        
 11      0.2225030             -0.0050337        
P   11
  1   7423.8614000              0.0000819        
  2   1759.5166000              0.0004522        
  3    570.2291600              0.0021404        
  4    216.5799700              0.0079708        
  5     90.7342520              0.0219110        
  6     40.3087910              0.0408193        
  7     18.5555020              0.0311087        
  8      8.3965430             -0.0566984        
  9      3.7673670             -0.1517685        
 10      1.6297010             -0.1209054        
 11      0.2225030              0.5825264        
P   1
  1      0.5682630              1.0000000        
P   1
  1      0.0804050              1.0000000        
P   1
  1      0.0267990              1.0000000        
D   7
  1    321.0196100              0.0018205        
  2     96.2493050              0.0144200        
  3     36.6449630              0.0628910        
  4     15.4939650              0.1776357        
  5      6.8911380              0.3195802        
  6      3.0548310              0.3760963        
  7      1.3142410              0.2777705        
D   1
  1      0.5134300              1.0000000        
D   1
  1      0.1877000              1.0000000        
D   1
  1      0.0700000              1.0000000        
F   1
  1      0.4158000              1.0000000        
F   1
  1      0.1690000              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Se
data:
SELENIUM
S   18
  1 9563600.0000000             0.0001815        
  2 1432100.0000000             0.0005072        
  3 325910.0000000              0.0013364        
  4  92312.0000000              0.0032489        
  5  30116.0000000              0.0078065        
  6  10872.0000000              0.0187662        
  7   4240.1000000              0.0450378        
  8   1758.4000000              0.1033311        
  9    766.5900000              0.2086431        
 10    348.4300000              0.3256504        
 11    164.0300000              0.3122347        
 12     79.1420000              0.1276132        
 13     35.5240000              0.0108689        
 14     17.3050000             -0.0003179        
 15      8.3784000              0.0001515        
 16      3.7405000             -0.0001126        
 17      1.6890000              0.0000193        
 18      0.2552000              0.0000078        
S   18
  1 9563600.0000000            -0.0000583        
  2 1432100.0000000            -0.0001632        
  3 325910.0000000             -0.0004309        
  4  92312.0000000             -0.0010506        
  5  30116.0000000             -0.0025433        
  6  10872.0000000             -0.0061693        
  7   4240.1000000             -0.0151746        
  8   1758.4000000             -0.0361885        
  9    766.5900000             -0.0803593        
 10    348.4300000             -0.1486631        
 11    164.0300000             -0.1986525        
 12     79.1420000             -0.0561847        
 13     35.5240000              0.4068012        
 14     17.3050000              0.5698914        
 15      8.3784000              0.1812122        
 16      3.7405000              0.0082158        
 17      1.6890000              0.0013742        
 18      0.2552000              0.0001505        
S   18
  1 9563600.0000000             0.0000230        
  2 1432100.0000000             0.0000644        
  3 325910.0000000              0.0001702        
  4  92312.0000000              0.0004151        
  5  30116.0000000              0.0010061        
  6  10872.0000000              0.0024421        
  7   4240.1000000              0.0060313        
  8   1758.4000000              0.0144378        
  9    766.5900000              0.0325228        
 10    348.4300000              0.0614561        
 11    164.0300000              0.0865575        
 12     79.1420000              0.0248076        
 13     35.5240000             -0.2417734        
 14     17.3050000             -0.5071051        
 15      8.3784000             -0.0705122        
 16      3.7405000              0.7124484        
 17      1.6890000              0.5243640        
 18      0.2552000             -0.0090846        
S   18
  1 9563600.0000000            -0.0000068        
  2 1432100.0000000            -0.0000189        
  3 325910.0000000             -0.0000500        
  4  92312.0000000             -0.0001218        
  5  30116.0000000             -0.0002952        
  6  10872.0000000             -0.0007173        
  7   4240.1000000             -0.0017698        
  8   1758.4000000             -0.0042488        
  9    766.5900000             -0.0095602        
 10    348.4300000             -0.0182088        
 11    164.0300000             -0.0256376        
 12     79.1420000             -0.0077371        
 13     35.5240000              0.0763568        
 14     17.3050000              0.1665265        
 15      8.3784000              0.0231891        
 16      3.7405000             -0.3177954        
 17      1.6890000             -0.4107046        
 18      0.2552000              0.6587538        
S   1
  1      0.5092700              1.0000000        
S   1
  1      0.1065100              1.0000000        
S   1
  1      0.0392010              1.0000000        
P   11
  1   8004.3000000              0.0009538        
  2   1896.9000000              0.0051209        
  3    614.7100000              0.0238842        
  4    233.5000000              0.0858778        
  5     97.8560000              0.2265220        
  6     43.5140000              0.3907699        
  7     20.0630000              0.3503244        
  8      9.1127000              0.1040171        
  9      4.1063000              0.0035839        
 10      1.7949000              0.0017229        
 11      0.2461500              0.0002075        
P   11
  1   8004.3000000             -0.0003800        
  2   1896.9000000             -0.0020543        
  3    614.7100000             -0.0096649        
  4    233.5000000             -0.0357646        
  5     97.8560000             -0.0983211        
  6     43.5140000             -0.1817616        
  7     20.0630000             -0.1446877        
  8      9.1127000              0.2032703        
  9      4.1063000              0.5420519        
 10      1.7949000              0.3761997        
 11      0.2461500             -0.0046557        
P   11
  1   8004.3000000              0.0000916        
  2   1896.9000000              0.0004972        
  3    614.7100000              0.0023319        
  4    233.5000000              0.0087023        
  5     97.8560000              0.0239008        
  6     43.5140000              0.0450259        
  7     20.0630000              0.0340628        
  8      9.1127000             -0.0608309        
  9      4.1063000             -0.1715980        
 10      1.7949000             -0.1243598        
 11      0.2461500              0.5743533        
P   1
  1      0.6243200              1.0000000        
P   1
  1      0.0889170              1.0000000        
P   1
  1      0.0302510              1.0000000        
D   7
  1    361.8500000              0.0017093        
  2    108.5500000              0.0136245        
  3     41.4330000              0.0603085        
  4     17.5790000              0.1732739        
  5      7.8627000              0.3182194        
  6      3.5180000              0.3798824        
  7      1.5348000              0.2773016        
D   1
  1      0.6081300              1.0000000        
D   1
  1      0.2220000              1.0000000        
D   1
  1      0.0837000              1.0000000        
F   1
  1      0.4620000              1.0000000        
F   1
  1      0.1880000              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Br
data:
BROMINE
S   18
  1 10639000.0000000            0.0001832        
  2 1593400.0000000             0.0005094        
  3 362610.0000000              0.0013353        
  4 102700.0000000              0.0032222        
  5  33501.0000000              0.0076707        
  6  12093.0000000              0.0182439        
  7   4715.9000000              0.0433826        
  8   1955.6000000              0.0991426        
  9    852.6100000              0.2010706        
 10    387.6700000              0.3191212        
 11    182.6800000              0.3179374        
 12     88.2450000              0.1406661        
 13     39.2630000              0.0138611        
 14     19.2340000             -0.0008414        
 15      9.4057000              0.0003982        
 16      4.1601000             -0.0002226        
 17      1.8995000              0.0000678        
 18      0.3011400              0.0000221        
S   18
  1 10639000.0000000           -0.0000591        
  2 1593400.0000000            -0.0001646        
  3 362610.0000000             -0.0004325        
  4 102700.0000000             -0.0010466        
  5  33501.0000000             -0.0025103        
  6  12093.0000000             -0.0060229        
  7   4715.9000000             -0.0146734        
  8   1955.6000000             -0.0347901        
  9    852.6100000             -0.0773387        
 10    387.6700000             -0.1442475        
 11    182.6800000             -0.1985461        
 12     88.2450000             -0.0726261        
 13     39.2630000              0.3809663        
 14     19.2340000              0.5761470        
 15      9.4057000              0.2033629        
 16      4.1601000              0.0112299        
 17      1.8995000              0.0010430        
 18      0.3011400              0.0000729        
S   18
  1 10639000.0000000            0.0000236        
  2 1593400.0000000             0.0000657        
  3 362610.0000000              0.0001726        
  4 102700.0000000              0.0004176        
  5  33501.0000000              0.0010031        
  6  12093.0000000              0.0024075        
  7   4715.9000000              0.0058916        
  8   1955.6000000              0.0140102        
  9    852.6100000              0.0316098        
 10    387.6700000              0.0600877        
 11    182.6800000              0.0872309        
 12     88.2450000              0.0324842        
 13     39.2630000             -0.2258144        
 14     19.2340000             -0.5093521        
 15      9.4057000             -0.1106266        
 16      4.1601000              0.7018218        
 17      1.8995000              0.5477988        
 18      0.3011400             -0.0089968        
S   18
  1 10639000.0000000           -0.0000072        
  2 1593400.0000000            -0.0000202        
  3 362610.0000000             -0.0000530        
  4 102700.0000000             -0.0001284        
  5  33501.0000000             -0.0003083        
  6  12093.0000000             -0.0007407        
  7   4715.9000000             -0.0018109        
  8   1955.6000000             -0.0043190        
  9    852.6100000             -0.0097329        
 10    387.6700000             -0.0186483        
 11    182.6800000             -0.0270679        
 12     88.2450000             -0.0105140        
 13     39.2630000              0.0747565        
 14     19.2340000              0.1753422        
 15      9.4057000              0.0399153        
 16      4.1601000             -0.3301097        
 17      1.8995000             -0.4463003        
 18      0.3011400              0.6810696        
S   1
  1      0.6047200              1.0000000        
S   1
  1      0.1251500              1.0000000        
S   1
  1      0.0455930              1.0000000        
P   11
  1   8676.5000000              0.0009606        
  2   2055.9000000              0.0050551        
  3    666.2300000              0.0234154        
  4    253.1000000              0.0841414        
  5    106.1200000              0.2229616        
  6     47.2420000              0.3880657        
  7     21.8250000              0.3534548        
  8      9.9684000              0.1085321        
  9      4.5171000              0.0042339        
 10      1.9982000              0.0016954        
 11      0.2814500              0.0001980        
P   11
  1   8676.5000000             -0.0003881        
  2   2055.9000000             -0.0020557        
  3    666.2300000             -0.0096085        
  4    253.1000000             -0.0355099        
  5    106.1200000             -0.0981287        
  6     47.2420000             -0.1828576        
  7     21.8250000             -0.1498313        
  8      9.9684000              0.1959655        
  9      4.5171000              0.5433698        
 10      1.9982000              0.3792448        
 11      0.2814500             -0.0040330        
P   11
  1   8676.5000000              0.0001001        
  2   2055.9000000              0.0005330        
  3    666.2300000              0.0024808        
  4    253.1000000              0.0092595        
  5    106.1200000              0.0255286        
  6     47.2420000              0.0486125        
  7     21.8250000              0.0376864        
  8      9.9684000             -0.0631036        
  9      4.5171000             -0.1878988        
 10      1.9982000             -0.1319307        
 11      0.2814500              0.5723946        
P   1
  1      0.7098800              1.0000000        
P   1
  1      0.1020400              1.0000000        
P   1
  1      0.0351420              1.0000000        
D   7
  1    403.8300000              0.0016248        
  2    121.1700000              0.0130068        
  3     46.3450000              0.0582881        
  4     19.7210000              0.1698577        
  5      8.8624000              0.3172628        
  6      3.9962000              0.3831152        
  7      1.7636000              0.2764135        
D   1
  1      0.7061900              1.0000000        
D   1
  1      0.2639000              1.0000000        
D   1
  1      0.1047000              1.0000000        
F   1
  1      0.5515000              1.0000000        
F   1
  1      0.2580000              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Kr
data:
KRYPTON
S   18
  1 11718113.0000000            0.0001859        
  2 1754604.4000000             0.0005150        
  3 399281.3200000              0.0013432        
  4 113084.5700000              0.0032195        
  5  36885.9250000              0.0076009        
  6  13312.2090000              0.0179060        
  7   5189.9883000              0.0422150        
  8   2151.6597000              0.0960349        
  9    938.0325100              0.1952297        
 10    426.5573200              0.3137292        
 11    201.0666000              0.3219435        
 12     97.0976050              0.1510730        
 13     42.9987240              0.0164237        
 14     21.1770750             -0.0012597        
 15     10.4267520              0.0005951        
 16      4.5850080             -0.0003119        
 17      2.1176030              0.0001107        
 18      0.3492250              0.0000336        
S   18
  1 11718113.0000000           -0.0000603        
  2 1754604.4000000            -0.0001671        
  3 399281.3200000             -0.0004370        
  4 113084.5700000             -0.0010504        
  5  36885.9250000             -0.0024984        
  6  13312.2090000             -0.0059366        
  7   5189.9883000             -0.0143354        
  8   2151.6597000             -0.0337901        
  9    938.0325100             -0.0750934        
 10    426.5573200             -0.1409097        
 11    201.0666000             -0.1981955        
 12     97.0976050             -0.0847245        
 13     42.9987240              0.3597104        
 14     21.1770750              0.5793500        
 15     10.4267520              0.2222311        
 16      4.5850080              0.0139542        
 17      2.1176030              0.0007200        
 18      0.3492250             -0.0000005        
S   18
  1 11718113.0000000            0.0000243        
  2 1754604.4000000             0.0000673        
  3 399281.3200000              0.0001760        
  4 113084.5700000              0.0004231        
  5  36885.9250000              0.0010080        
  6  13312.2090000              0.0023954        
  7   5189.9883000              0.0058120        
  8   2151.6597000              0.0137326        
  9    938.0325100              0.0309845        
 10    426.5573200              0.0591639        
 11    201.0666000              0.0877957        
 12     97.0976050              0.0382821        
 13     42.9987240             -0.2133820        
 14     21.1770750             -0.5102973        
 15     10.4267520             -0.1428905        
 16      4.5850080              0.6921799        
 17      2.1176030              0.5659483        
 18      0.3492250             -0.0086285        
S   18
  1 11718113.0000000           -0.0000077        
  2 1754604.4000000            -0.0000215        
  3 399281.3200000             -0.0000562        
  4 113084.5700000             -0.0001351        
  5  36885.9250000             -0.0003218        
  6  13312.2090000             -0.0007656        
  7   5189.9883000             -0.0018555        
  8   2151.6597000             -0.0043974        
  9    938.0325100             -0.0099092        
 10    426.5573200             -0.0190727        
 11    201.0666000             -0.0283000        
 12     97.0976050             -0.0128172        
 13     42.9987240              0.0734597        
 14     21.1770750              0.1825952        
 15     10.4267520              0.0546434        
 16      4.5850080             -0.3407758        
 17      2.1176030             -0.4771108        
 18      0.3492250              0.7003463        
S   1
  1      0.7070570              1.0000000        
S   1
  1      0.1448210              1.0000000        
S   1
  1      0.0519850              1.0000000        
P   11
  1   9366.3090000              0.0009707        
  2   2219.5543000              0.0050077        
  3    719.4528800              0.0230161        
  4    273.4644600              0.0825571        
  5    114.7522500              0.2195384        
  6     51.1555690              0.3852410        
  7     23.6826760              0.3563222        
  8     10.8754840              0.1130359        
  9      4.9551310              0.0049219        
 10      2.2172670              0.0016631        
 11      0.3221540              0.0002046        
P   11
  1   9366.3090000             -0.0003975        
  2   2219.5543000             -0.0020639        
  3    719.4528800             -0.0095757        
  4    273.4644600             -0.0353013        
  5    114.7522500             -0.0979503        
  6     51.1555690             -0.1838610        
  7     23.6826760             -0.1548402        
  8     10.8754840              0.1887147        
  9      4.9551310              0.5445253        
 10      2.2172670              0.3826523        
 11      0.3221540             -0.0044428        
P   11
  1   9366.3090000              0.0001077        
  2   2219.5543000              0.0005622        
  3    719.4528800              0.0025964        
  4    273.4644600              0.0096746        
  5    114.7522500              0.0267680        
  6     51.1555690              0.0514269        
  7     23.6826760              0.0409347        
  8     10.8754840             -0.0644315        
  9      4.9551310             -0.2011754        
 10      2.2172670             -0.1390848        
 11      0.3221540              0.5725139        
P   1
  1      0.8064100              1.0000000        
P   1
  1      0.1176190              1.0000000        
P   1
  1      0.0400330              1.0000000        
D   7
  1    446.1613300              0.0015646        
  2    133.9647700              0.0125414        
  3     51.3459070              0.0567199        
  4     21.9169060              0.1670903        
  5      9.8937250              0.3164218        
  6      4.4925270              0.3858120        
  7      2.0022930              0.2753781        
D   1
  1      0.8084090              1.0000000        
D   1
  1      0.3006000              1.0000000        
D   1
  1      0.1257000              1.0000000        
F   1
  1      0.6622000              1.0000000        
F   1
  1      0.3280000              1.0000000        


name: aug-cc-pVTZ-DK
description: VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization
elt: Y
data:
YTTRIUM
S   25
  1 125652000.0000000           0.0000380        
  2 20133700.0000000            0.0000990        
  3 4277710.0000000             0.0002750        
  4 1129920.0000000             0.0006340        
  5 351974.0000000              0.0013810        
  6 123945.0000000              0.0028690        
  7  47739.9000000              0.0059230        
  8  19619.2000000              0.0123320        
  9   8450.3600000              0.0261600        
 10   3769.0200000              0.0556820        
 11   1727.9100000              0.1138630        
 12    811.0400000              0.2051020        
 13    389.1110000              0.2814370        
 14    190.7170000              0.2287340        
 15     95.4433000              0.0890280        
 16     48.6821000              0.0824400        
 17     25.2032000              0.1083430        
 18     13.1419000              0.0442950        
 19      6.8166900              0.0108440        
 20      3.4533900              0.0084610        
 21      1.6659100              0.0019320        
 22      0.7900420             -0.0000540        
 23      0.3582790              0.0000200        
 24      0.0954820             -0.0000120        
 25      0.0539170              0.0000090        
S   25
  1 125652000.0000000          -0.0000220        
  2 20133700.0000000           -0.0000570        
  3 4277710.0000000            -0.0001590        
  4 1129920.0000000            -0.0003680        
  5 351974.0000000             -0.0008030        
  6 123945.0000000             -0.0016720        
  7  47739.9000000             -0.0034650        
  8  19619.2000000             -0.0072570        
  9   8450.3600000             -0.0155630        
 10   3769.0200000             -0.0337490        
 11   1727.9100000             -0.0716650        
 12    811.0400000             -0.1390300        
 13    389.1110000             -0.2226090        
 14    190.7170000             -0.2338900        
 15     95.4433000             -0.0401650        
 16     48.6821000              0.3553160        
 17     25.2032000              0.5138360        
 18     13.1419000              0.2129770        
 19      6.8166900              0.0360490        
 20      3.4533900              0.0200810        
 21      1.6659100              0.0043340        
 22      0.7900420             -0.0001540        
 23      0.3582790              0.0000270        
 24      0.0954820             -0.0000270        
 25      0.0539170              0.0000190        
S   25
  1 125652000.0000000           0.0000060        
  2 20133700.0000000            0.0000150        
  3 4277710.0000000             0.0000420        
  4 1129920.0000000             0.0000970        
  5 351974.0000000              0.0002120        
  6 123945.0000000              0.0004420        
  7  47739.9000000              0.0009200        
  8  19619.2000000              0.0019340        
  9   8450.3600000              0.0041920        
 10   3769.0200000              0.0092110        
 11   1727.9100000              0.0201940        
 12    811.0400000              0.0412260        
 13    389.1110000              0.0731750        
 14    190.7170000              0.0874300        
 15     95.4433000              0.0099990        
 16     48.6821000             -0.2504440        
 17     25.2032000             -0.4946370        
 18     13.1419000             -0.2142400        
 19      6.8166900              0.4939470        
 20      3.4533900              0.6907770        
 21      1.6659100              0.1581590        
 22      0.7900420              0.0015260        
 23      0.3582790              0.0034050        
 24      0.0954820             -0.0004310        
 25      0.0539170              0.0003640        
S   25
  1 125652000.0000000          -0.0000020        
  2 20133700.0000000           -0.0000050        
  3 4277710.0000000            -0.0000150        
  4 1129920.0000000            -0.0000350        
  5 351974.0000000             -0.0000760        
  6 123945.0000000             -0.0001590        
  7  47739.9000000             -0.0003300        
  8  19619.2000000             -0.0006950        
  9   8450.3600000             -0.0015050        
 10   3769.0200000             -0.0033110        
 11   1727.9100000             -0.0072380        
 12    811.0400000             -0.0148080        
 13    389.1110000             -0.0261900        
 14    190.7170000             -0.0316290        
 15     95.4433000             -0.0034010        
 16     48.6821000              0.0946240        
 17     25.2032000              0.2044610        
 18     13.1419000              0.0856020        
 19      6.8166900             -0.2538650        
 20      3.4533900             -0.6127890        
 21      1.6659100             -0.1264940        
 22      0.7900420              0.7436770        
 23      0.3582790              0.5597720        
 24      0.0954820              0.0475750        
 25      0.0539170             -0.0190500        
S   25
  1 125652000.0000000           0.0000010        
  2 20133700.0000000            0.0000010        
  3 4277710.0000000             0.0000040        
  4 1129920.0000000             0.0000100        
  5 351974.0000000              0.0000210        
  6 123945.0000000              0.0000430        
  7  47739.9000000              0.0000900        
  8  19619.2000000              0.0001900        
  9   8450.3600000              0.0004100        
 10   3769.0200000              0.0009050        
 11   1727.9100000              0.0019740        
 12    811.0400000              0.0040530        
 13    389.1110000              0.0071420        
 14    190.7170000              0.0087000        
 15     95.4433000              0.0008310        
 16     48.6821000             -0.0258900        
 17     25.2032000             -0.0573760        
 18     13.1419000             -0.0230220        
 19      6.8166900              0.0712900        
 20      3.4533900              0.1938920        
 21      1.6659100              0.0312430        
 22      0.7900420             -0.2852390        
 23      0.3582790             -0.3947980        
 24      0.0954820              0.1501200        
 25      0.0539170              0.6757620        
S   25
  1 125652000.0000000           0.0000010        
  2 20133700.0000000            0.0000020        
  3 4277710.0000000             0.0000070        
  4 1129920.0000000             0.0000160        
  5 351974.0000000              0.0000350        
  6 123945.0000000              0.0000720        
  7  47739.9000000              0.0001520        
  8  19619.2000000              0.0003130        
  9   8450.3600000              0.0007010        
 10   3769.0200000              0.0014760        
 11   1727.9100000              0.0034120        
 12    811.0400000              0.0065110        
 13    389.1110000              0.0126710        
 14    190.7170000              0.0128480        
 15     95.4433000              0.0055480        
 16     48.6821000             -0.0530480        
 17     25.2032000             -0.0770720        
 18     13.1419000             -0.0781360        
 19      6.8166900              0.1960260        
 20      3.4533900              0.2199610        
 21      1.6659100              0.2714330        
 22      0.7900420             -1.0439730        
 23      0.3582790             -0.2222660        
 24      0.0954820              2.6686410        
 25      0.0539170             -1.3420860        
S   25
  1 125652000.0000000           0.0000010        
  2 20133700.0000000            0.0000040        
  3 4277710.0000000             0.0000100        
  4 1129920.0000000             0.0000230        
  5 351974.0000000              0.0000510        
  6 123945.0000000              0.0001040        
  7  47739.9000000              0.0002250        
  8  19619.2000000              0.0004420        
  9   8450.3600000              0.0010560        
 10   3769.0200000              0.0020350        
 11   1727.9100000              0.0052400        
 12    811.0400000              0.0087090        
 13    389.1110000              0.0202960        
 14    190.7170000              0.0140590        
 15     95.4433000              0.0191750        
 16     48.6821000             -0.1030150        
 17     25.2032000             -0.0627500        
 18     13.1419000             -0.2157100        
 19      6.8166900              0.4965000        
 20      3.4533900              0.0288990        
 21      1.6659100              0.9537960        
 22      0.7900420             -3.3467460        
 23      0.3582790              2.7612670        
 24      0.0954820              1.3724070        
 25      0.0539170             -3.9422120        
S   1
  1      0.0238090              1.0000000        
S   1
  1      0.0105000              1.0000000        
P   20
  1 899731.0000000              0.0000140        
  2 150037.0000000              0.0000530        
  3  34339.3000000              0.0002080        
  4   9996.3200000              0.0007750        
  5   3481.5200000              0.0028250        
  6   1382.5800000              0.0097320        
  7    603.4010000              0.0303590        
  8    281.5920000              0.0828300        
  9    137.7670000              0.1847570        
 10     69.6793000              0.3116770        
 11     36.0696000              0.3427930        
 12     18.9597000              0.1889650        
 13     10.0434000              0.0357120        
 14      5.3130700             -0.0051850        
 15      2.7721800             -0.0049220        
 16      1.4017300             -0.0008290        
 17      0.6837770              0.0000540        
 18      0.3265150              0.0000940        
 19      0.1331130              0.0000110        
 20      0.0565070              0.0000020        
P   20
  1 899731.0000000             -0.0000060        
  2 150037.0000000             -0.0000210        
  3  34339.3000000             -0.0000840        
  4   9996.3200000             -0.0003140        
  5   3481.5200000             -0.0011490        
  6   1382.5800000             -0.0039830        
  7    603.4010000             -0.0126000        
  8    281.5920000             -0.0352680        
  9    137.7670000             -0.0819870        
 10     69.6793000             -0.1459460        
 11     36.0696000             -0.1639830        
 12     18.9597000             -0.0007890        
 13     10.0434000              0.2968570        
 14      5.3130700              0.4753820        
 15      2.7721800              0.2970230        
 16      1.4017300              0.0496310        
 17      0.6837770             -0.0016450        
 18      0.3265150             -0.0031360        
 19      0.1331130             -0.0004470        
 20      0.0565070             -0.0000380        
P   20
  1 899731.0000000              0.0000020        
  2 150037.0000000              0.0000070        
  3  34339.3000000              0.0000280        
  4   9996.3200000              0.0001060        
  5   3481.5200000              0.0003890        
  6   1382.5800000              0.0013490        
  7    603.4010000              0.0042740        
  8    281.5920000              0.0119970        
  9    137.7670000              0.0280270        
 10     69.6793000              0.0502390        
 11     36.0696000              0.0566460        
 12     18.9597000             -0.0063640        
 13     10.0434000             -0.1256460        
 14      5.3130700             -0.2231580        
 15      2.7721800             -0.1444230        
 16      1.4017300              0.2396110        
 17      0.6837770              0.5197150        
 18      0.3265150              0.3711800        
 19      0.1331130              0.0688960        
 20      0.0565070             -0.0032160        
P   20
  1 899731.0000000             -0.0000010        
  2 150037.0000000             -0.0000020        
  3  34339.3000000             -0.0000070        
  4   9996.3200000             -0.0000280        
  5   3481.5200000             -0.0001020        
  6   1382.5800000             -0.0003530        
  7    603.4010000             -0.0011180        
  8    281.5920000             -0.0031360        
  9    137.7670000             -0.0073370        
 10     69.6793000             -0.0131460        
 11     36.0696000             -0.0148640        
 12     18.9597000              0.0018970        
 13     10.0434000              0.0333980        
 14      5.3130700              0.0606620        
 15      2.7721800              0.0379810        
 16      1.4017300             -0.0741550        
 17      0.6837770             -0.1789410        
 18      0.3265150             -0.1616030        
 19      0.1331130              0.1999360        
 20      0.0565070              0.6151410        
P   20
  1 899731.0000000             -0.0000010        
  2 150037.0000000             -0.0000040        
  3  34339.3000000             -0.0000170        
  4   9996.3200000             -0.0000620        
  5   3481.5200000             -0.0002350        
  6   1382.5800000             -0.0007770        
  7    603.4010000             -0.0025980        
  8    281.5920000             -0.0068700        
  9    137.7670000             -0.0172090        
 10     69.6793000             -0.0281710        
 11     36.0696000             -0.0376570        
 12     18.9597000              0.0126630        
 13     10.0434000              0.0591940        
 14      5.3130700              0.1749240        
 15      2.7721800              0.0307070        
 16      1.4017300             -0.0601690        
 17      0.6837770             -0.8888730        
 18      0.3265150              0.3769820        
 19      0.1331130              1.3851310        
 20      0.0565070             -0.9603310        
P   20
  1 899731.0000000             -0.0000010        
  2 150037.0000000             -0.0000050        
  3  34339.3000000             -0.0000200        
  4   9996.3200000             -0.0000700        
  5   3481.5200000             -0.0002780        
  6   1382.5800000             -0.0008700        
  7    603.4010000             -0.0031000        
  8    281.5920000             -0.0076420        
  9    137.7670000             -0.0207720        
 10     69.6793000             -0.0304950        
 11     36.0696000             -0.0490530        
 12     18.9597000              0.0273890        
 13     10.0434000              0.0512960        
 14      5.3130700              0.2533410        
 15      2.7721800             -0.0539630        
 16      1.4017300             -0.0228610        
 17      0.6837770             -1.5625650        
 18      0.3265150              2.3965880        
 19      0.1331130             -0.9263150        
 20      0.0565070             -0.9296140        
P   1
  1      0.0230720              1.0000000        
P   1
  1      0.0094000              1.0000000        
D   13
  1   1692.8100000              0.0001720        
  2    495.3540000              0.0015040        
  3    185.7570000              0.0088970        
  4     80.7331000              0.0349980        
  5     38.1052000              0.1020330        
  6     18.7825000              0.2187390        
  7      9.4512200              0.3241590        
  8      4.7787300              0.3330020        
  9      2.3834500              0.1976710        
 10      1.1262500              0.0473440        
 11      0.4918370              0.0020740        
 12      0.2031270              0.0003690        
 13      0.0806030             -0.0000910        
D   13
  1   1692.8100000             -0.0000310        
  2    495.3540000             -0.0002740        
  3    185.7570000             -0.0016290        
  4     80.7331000             -0.0064310        
  5     38.1052000             -0.0189300        
  6     18.7825000             -0.0407270        
  7      9.4512200             -0.0585640        
  8      4.7787300             -0.0555840        
  9      2.3834500              0.0031940        
 10      1.1262500              0.1495820        
 11      0.4918370              0.3059940        
 12      0.2031270              0.3834170        
 13      0.0806030              0.3322840        
D   13
  1   1692.8100000              0.0000350        
  2    495.3540000              0.0003060        
  3    185.7570000              0.0018110        
  4     80.7331000              0.0071820        
  5     38.1052000              0.0210830        
  6     18.7825000              0.0455820        
  7      9.4512200              0.0647290        
  8      4.7787300              0.0610630        
  9      2.3834500             -0.0122660        
 10      1.1262500             -0.1866690        
 11      0.4918370             -0.3892700        
 12      0.2031270             -0.2383360        
 13      0.0806030              0.4661860        
D   13
  1   1692.8100000             -0.0000420        
  2    495.3540000             -0.0003750        
  3    185.7570000             -0.0022030        
  4     80.7331000             -0.0088120        
  5     38.1052000             -0.0257040        
  6     18.7825000             -0.0560910        
  7      9.4512200             -0.0776040        
  8      4.7787300             -0.0719720        
  9      2.3834500              0.0271310        
 10      1.1262500              0.2803270        
 11      0.4918370              0.5362770        
 12      0.2031270             -0.5530610        
 13      0.0806030             -0.6755560        
D   1
  1      0.0303380              1.0000000        
D   1
  1      0.0114000              1.0000000        
F   1
  1      0.4785000              1.0000000        
F   1
  1      0.1232000              1.0000000        
F   1
  1      0.0363000              1.0000000        
G   1
  1      0.2762000              1.0000000        
G   1
  1      0.0792000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Sc
data:
SCANDIUM
S   1
  1      0.0111000              1.0000000        
P   1
  1      0.0106600              1.0000000        
D   1
  1      0.0124400              1.0000000        
F   1
  1      0.0406300              1.0000000        
G   1
  1      0.0947300              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Ti
data:
TITANIUM
S   1
  1      0.0117300              1.0000000        
P   1
  1      0.0117200              1.0000000        
D   1
  1      0.0171200              1.0000000        
F   1
  1      0.0806900              1.0000000        
G   1
  1      0.2041300              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: V
data:
VANADIUM
S   1
  1      0.0123200              1.0000000        
P   1
  1      0.0124000              1.0000000        
D   1
  1      0.0224000              1.0000000        
F   1
  1      0.1281300              1.0000000        
G   1
  1      0.3721200              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Cr
data:
CHROMIUM
S   1
  1      0.0124700              1.0000000        
P   1
  1      0.0130700              1.0000000        
D   1
  1      0.0249800              1.0000000        
F   1
  1      0.1724900              1.0000000        
G   1
  1      0.4989600              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Mn
data:
MANGANESE
S   1
  1      0.0133500              1.0000000        
P   1
  1      0.0137600              1.0000000        
D   1
  1      0.0285300              1.0000000        
F   1
  1      0.2176400              1.0000000        
G   1
  1      0.6143600              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Fe
data:
IRON
S   1
  1      0.0140100              1.0000000        
P   1
  1      0.0140100              1.0000000        
D   1
  1      0.0321600              1.0000000        
F   1
  1      0.2672300              1.0000000        
G   1
  1      0.7642600              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Co
data:
COBALT
S   1
  1      0.0145900              1.0000000        
P   1
  1      0.0152000              1.0000000        
D   1
  1      0.0359800              1.0000000        
F   1
  1      0.3204100              1.0000000        
G   1
  1      0.9281600              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Ni
data:
NICKEL
S   1
  1      0.0151600              1.0000000        
P   1
  1      0.0149400              1.0000000        
D   1
  1      0.0399900              1.0000000        
F   1
  1      0.3772500              1.0000000        
G   1
  1      1.1744600              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Cu
data:
COPPER
S   1
  1      0.0157200              1.0000000        
P   1
  1      0.0153800              1.0000000        
D   1
  1      0.0648900              1.0000000        
F   1
  1      0.4516500              1.0000000        
G   1
  1      1.4055600              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Zn
data:
ZINC
S   1
  1      0.0162300              1.0000000        
P   1
  1      0.0158200              1.0000000        
D   1
  1      0.0889700              1.0000000        
F   1
  1      0.5365400              1.0000000        
G   1
  1      1.7512600              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Kr
data:
KRYPTON
S   1
  1      0.0519850              1.0000000        
P   1
  1      0.0400330              1.0000000        
D   1
  1      0.1257000              1.0000000        
F   1
  1      0.3280000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Y
data:
YTTRIUM
S   1
  1      0.0105000              1.0000000        
P   1
  1      0.0094000              1.0000000        
D   1
  1      0.0114000              1.0000000        
F   1
  1      0.0363000              1.0000000        
G   1
  1      0.0792000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Zr
data:
ZIRCONIUM
S   1
  1      0.0112000              1.0000000        
P   1
  1      0.0105000              1.0000000        
D   1
  1      0.0149000              1.0000000        
F   1
  1      0.0631000              1.0000000        
G   1
  1      0.1377000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Nb
data:
NIOBIUM
S   1
  1      0.0117000              1.0000000        
P   1
  1      0.0112000              1.0000000        
D   1
  1      0.0189000              1.0000000        
F   1
  1      0.0921000              1.0000000        
G   1
  1      0.2175000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Mo
data:
MOLYBDENUM
S   1
  1      0.0124000              1.0000000        
P   1
  1      0.0119000              1.0000000        
D   1
  1      0.0201000              1.0000000        
F   1
  1      0.1190000              1.0000000        
G   1
  1      0.2855000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Tc
data:
TECHNETIUM
S   1
  1      0.0127000              1.0000000        
P   1
  1      0.0123000              1.0000000        
D   1
  1      0.0235000              1.0000000        
F   1
  1      0.1460000              1.0000000        
G   1
  1      0.3554000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Ru
data:
RUTHENIUM
S   1
  1      0.0132000              1.0000000        
P   1
  1      0.0123000              1.0000000        
D   1
  1      0.0261000              1.0000000        
F   1
  1      0.1757000              1.0000000        
G   1
  1      0.4376000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Rh
data:
RHODIUM
S   1
  1      0.0140000              1.0000000        
P   1
  1      0.0136000              1.0000000        
D   1
  1      0.0290000              1.0000000        
F   1
  1      0.2080000              1.0000000        
G   1
  1      0.5224000              1.0000000        


name: aug-cc-pVTZ-DK Diffuse
description: 1D Diffuse Functions
elt: Pd
data:
PALLADIUM
S   1
  1      0.0142000              1.0000000        
P   1
  1      0.0131000              1.0000000        
D   1
  1      0.0320000              1.0000000        
F   1
  1      0.2424000              1.0000000        
G   1
  1      0.6192000              1.0000000        


name: aug-cc-pVTZ-J
elt: Sc
description:
Modification of the aug-cc-pVTZ basis sets for the calculation of ESR hyperfine coupling constants and NMR indirect nuclear spin-spin coupling constants

data:
SCANDIUM
S   11
  1 5400187546.0000000          0.00000000070900 
  2 808649286.0000000           0.00000000529998 
  3 121090918.1000000           0.00000007381977 
  4 18132719.2100000            0.00000063606602 
  5 2715278.0000000             0.00000833468500 
  6 406598.4000000              0.00007095245670 
  7  92530.0400000              0.00036922113939 
  8  26207.9200000              0.00155979188397 
  9   8549.4290000              0.00564831025376 
 10   3085.9750000              0.01809794584000 
 11   1203.1720000              0.05161657082748 
S   11
  1 5400187546.0000000         -0.00000000020591 
  2 808649286.0000000          -0.00000000155034 
  3 121090918.1000000          -0.00000002139589 
  4 18132719.2100000           -0.00000018575493 
  5 2715278.0000000            -0.00000241754592 
  6 406598.4000000             -0.00002071794196 
  7  92530.0400000             -0.00010691234645 
  8  26207.9200000             -0.00045749963439 
  9   8549.4290000             -0.00163870379031 
 10   3085.9750000             -0.00539925531028 
 11   1203.1720000             -0.01541275697786 
S   11
  1 5400187546.0000000         -0.00000000007359 
  2 808649286.0000000          -0.00000000055492 
  3 121090918.1000000          -0.00000000770816 
  4 18132719.2100000           -0.00000006656606 
  5 2715278.0000000            -0.00000087053902 
  6 406598.4000000             -0.00000742569902 
  7  92530.0400000             -0.00003856133916 
  8  26207.9200000             -0.00016367985385 
  9   8549.4290000             -0.00059264348450 
 10   3085.9750000             -0.00192995323796 
 11   1203.1720000             -0.00560919085363 
S   1
  1    498.4869000              1.0000000        
S   1
  1    216.7360000              1.0000000        
S   1
  1     97.8747600              1.0000000        
S   1
  1     45.2043300              1.0000000        
S   1
  1     20.2118700              1.0000000        
S   1
  1      9.5747510              1.0000000        
S   1
  1      4.5403460              1.0000000        
S   1
  1      1.9956870              1.0000000        
S   1
  1      0.9422150              1.0000000        
S   1
  1      0.4178450              1.0000000        
S   1
  1      0.0957610              1.0000000        
S   1
  1      0.0513510              1.0000000        
S   1
  1      0.0238780              1.0000000        
S   1
  1      1.110000E-02           1.0000000        
P   10
  1  44742.9760600             -0.00000299236038 
  2  10592.1900000             -0.00003930428147 
  3   2507.5330000             -0.00041562122224 
  4    814.4571000             -0.00216714393728 
  5    311.5195000             -0.01030820636545 
  6    131.9617000             -0.03443645148482 
  7     59.9871800             -0.09670511787959 
  8     28.6625000             -0.20864444532851 
  9     14.1085100             -0.32331437626300 
 10      7.1037060             -0.32315817617108 
P   10
  1  44742.9760600              0.00000096312900 
  2  10592.1900000              0.00001428445600 
  3   2507.5330000              0.00014059133400 
  4    814.4571000              0.00078221761600 
  5    311.5195000              0.00352654822200 
  6    131.9617000              0.01258733274800 
  7     59.9871800              0.03436618681300 
  8     28.6625000              0.08168069948200 
  9     14.1085100              0.12296776037400 
 10      7.1037060              0.13503413212000 
P   1
  1      3.6092000              1.0000000        
P   1
  1      1.7760700              1.0000000        
P   1
  1      0.8547600              1.0000000        
P   1
  1      0.4022390              1.0000000        
P   1
  1      0.1546650              1.0000000        
P   1
  1      0.0649450              1.0000000        
P   1
  1      0.0263590              1.0000000        
P   1
  1      1.066000E-02           1.0000000        
D   4
  1    173.104303800            0.00013624376199 
  2     50.5138000              0.00207238024124 
  3     14.7405000              0.01508037162950 
  4      5.1950000              0.05103084091121 
D   1
  1      2.0284600              1.0000000        
D   1
  1      0.8040860              1.0000000        
D   1
  1      0.3076890              1.0000000        
D   1
  1      0.1113920              1.0000000        
D   1
  1      0.0373520              1.0000000        
D   1
  1      1.244000E-02           1.0000000        
F   1
  1      0.7267000              1.0000000        
F   1
  1      0.1665000              1.0000000        
F   1
  1      4.063000E-02           1.0000000        
G   1
  1      0.4187000              1.0000000        
G   1
  1      9.473000E-02           1.0000000        


name: aug-cc-pVTZ-J
elt: Ti
description:
Modification of the aug-cc-pVTZ basis sets for the calculation of ESR hyperfine coupling constants and NMR indirect nuclear spin-spin coupling constants

data:
TITANIUM
S   11
  1 5995240645.0000000          0.00000000070001 
  2 897767619.8000000           0.00000000522908 
  3 134437756.0000000           0.00000007282011 
  4 20131612.9500000            0.00000062759955 
  5 3014643.0000000             0.00000822171714 
  6 451432.9000000              0.00006999832242 
  7 102733.8000000              0.00036422736279 
  8  29098.1700000              0.00153881617985 
  9   9492.3300000              0.00557265191762 
 10   3426.3460000              0.01786084627543 
 11   1335.8960000              0.05097660420617 
S   11
  1 5995240645.0000000          0.00000000020485 
  2 897767619.8000000           0.00000000154085 
  3 134437756.0000000           0.00000002128704 
  4 20131612.9500000            0.00000018471355 
  5 3014643.0000000             0.00000240509931 
  6 451432.9000000              0.00002059960004 
  7 102733.8000000              0.00010638788437 
  8  29098.1700000              0.00045475795047 
  9   9492.3300000              0.00163132523308 
 10   3426.3460000              0.00536660200989 
 11   1335.8960000              0.01536244762098 
S   11
  1 5995240645.0000000          0.00000000007557 
  2 897767619.8000000           0.00000000056830 
  3 134437756.0000000           0.00000000789073 
  4 20131612.9500000            0.00000006816602 
  5 3014643.0000000             0.00000089107247 
  6 451432.9000000              0.00000760315128 
  7 102733.8000000              0.00003946890685 
  8  29098.1700000              0.00016760684325 
  9   9492.3300000              0.00060659749824 
 10   3426.3460000              0.00197707149865 
 11   1335.8960000              0.00574577574817 
S   1
  1    553.5026000              1.0000000        
S   1
  1    240.6925000              1.0000000        
S   1
  1    108.7293000              1.0000000        
S   1
  1     50.2645700              1.0000000        
S   1
  1     22.5800400              1.0000000        
S   1
  1     10.7143200              1.0000000        
S   1
  1      5.0935460              1.0000000        
S   1
  1      2.2441830              1.0000000        
S   1
  1      1.0595700              1.0000000        
S   1
  1      0.4688490              1.0000000        
S   1
  1      0.1061430              1.0000000        
S   1
  1      0.0552620              1.0000000        
S   1
  1      0.0254650              1.0000000        
S   1
  1      0.0117300              1.0000000        
P   10
  1  50318.8388700              0.00000292240112 
  2  11912.0300000              0.00003884893882 
  3   2819.9470000              0.00040793328891 
  4    915.9479000              0.00214353074768 
  5    350.3842000              0.01014901783959 
  6    148.4825000              0.03419833682451 
  7     67.5394400              0.09627197303897 
  8     32.3033200              0.20941716856342 
  9     15.9278600              0.32677010609629 
 10      8.0380350              0.32735987729500 
P   10
  1  50318.8388700              0.00000097389482 
  2  11912.0300000              0.00001442526406 
  3   2819.9470000              0.00014213820381 
  4    915.9479000              0.00079139402416 
  5    350.3842000              0.00357628169833 
  6    148.4825000              0.01279497463196 
  7     67.5394400              0.03526000378067 
  8     32.3033200              0.08405452244497 
  9     15.9278600              0.12838228563560 
 10      8.0380350              0.14043333712189 
P   1
  1      4.0939160              1.0000000        
P   1
  1      2.0223900              1.0000000        
P   1
  1      0.9761020              1.0000000        
P   1
  1      0.4595950              1.0000000        
P   1
  1      0.1771520              1.0000000        
P   1
  1      0.0735170              1.0000000        
P   1
  1      0.0294010              1.0000000        
P   1
  1      0.0117600              1.0000000        
D   4
  1    217.753530900            0.00025508501510 
  2     64.0130000              0.00379768368590 
  3     18.8179000              0.02939079979023 
  4      6.7287000              0.10134735336131 
D   1
  1      2.6641300              1.0000000        
D   1
  1      1.0786800              1.0000000        
D   1
  1      0.4232090              1.0000000        
D   1
  1      0.1559990              1.0000000        
D   1
  1      0.0518840              1.0000000        
D   1
  1      0.0172600              1.0000000        
F   1
  1      1.2483000              1.0000000        
F   1
  1      0.2836000              1.0000000        
F   1
  1      0.0826600              1.0000000        
G   1
  1      0.7251000              1.0000000        
G   1
  1      0.2114800              1.0000000        


name: aug-cc-pVTZ-J
elt: V
description:
Modification of the aug-cc-pVTZ basis sets for the calculation of ESR hyperfine coupling constants and NMR indirect nuclear spin-spin coupling constants

data:
VANADIUM
S   11
  1 6606283572.0000000         -0.00000000069300 
  2 989266134.2000000          -0.00000000517903 
  3 148138885.3000000          -0.00000007214548 
  4 22183241.2600000           -0.00000062161017 
  5 3321857.0000000            -0.00000814556161 
  6 497435.6000000             -0.00006934184291 
  7 113202.7000000             -0.00036083576226 
  8  32063.3300000             -0.00152449982215 
  9  10459.6200000             -0.00552106690949 
 10   3775.5060000             -0.01769970960528 
 11   1472.0400000             -0.05054022482545 
S   11
  1 6606283572.0000000          0.00000000020404 
  2 989266134.2000000           0.00000000153930 
  3 148138885.3000000           0.00000002128109 
  4 22183241.2600000            0.00000018448742 
  5 3321857.0000000             0.00000240422153 
  6 497435.6000000              0.00002057798230 
  7 113202.7000000              0.00010636603478 
  8  32063.3300000              0.00045419307714 
  9  10459.6200000              0.00163153555418 
 10   3775.5060000              0.00535956070543 
 11   1472.0400000              0.01538020666197 
S   11
  1 6606283572.0000000         -0.00000000007615 
  2 989266134.2000000          -0.00000000057009 
  3 148138885.3000000          -0.00000000791217 
  4 22183241.2600000           -0.00000006837209 
  5 3321857.0000000            -0.00000089360034 
  6 497435.6000000             -0.00000762714382 
  7 113202.7000000             -0.00003957381343 
  8  32063.3300000             -0.00016817528812 
  9  10459.6200000             -0.00060813802704 
 10   3775.5060000             -0.00198469148632 
 11   1472.0400000             -0.00576321311997 
S   1
  1    609.9331000              1.0000000        
S   1
  1    265.2634000              1.0000000        
S   1
  1    119.8607000              1.0000000        
S   1
  1     55.4489100              1.0000000        
S   1
  1     24.9837200              1.0000000        
S   1
  1     11.8805600              1.0000000        
S   1
  1      5.6603110              1.0000000        
S   1
  1      2.4957030              1.0000000        
S   1
  1      1.1778660              1.0000000        
S   1
  1      0.5200440              1.0000000        
S   1
  1      0.1159650              1.0000000        
S   1
  1      0.0589380              1.0000000        
S   1
  1      0.0269460              1.0000000        
S   1
  1      0.0123200              1.0000000        
P   10
  1  56069.6287300             -0.00000284985900 
  2  13273.2000000             -0.00003828183215 
  3   3142.1260000             -0.00039942542205 
  4   1020.5880000             -0.00211325575355 
  5    390.4407000             -0.00996511082924 
  6    165.5043000             -0.03381897476893 
  7     75.3200600             -0.09541086605366 
  8     36.0550300             -0.20880706536316 
  9     17.8043600             -0.32729896053814 
 10      9.0029290             -0.32760004844800 
P   10
  1  56069.6287300             -0.00000095072658 
  2  13273.2000000             -0.00001413570067 
  3   3142.1260000             -0.00013897745889 
  4   1020.5880000             -0.00077637203760 
  5    390.4407000             -0.00350662207279 
  6    165.5043000             -0.01259802735472 
  7     75.3200600             -0.03491144816453 
  8     36.0550300             -0.08358195962798 
  9     17.8043600             -0.12860940069456 
 10      9.0029290             -0.14052928441556 
P   1
  1      4.5945440              1.0000000        
P   1
  1      2.2767600              1.0000000        
P   1
  1      1.1011780              1.0000000        
P   1
  1      0.5186380              1.0000000        
P   1
  1      0.2005650              1.0000000        
P   1
  1      0.0812910              1.0000000        
P   1
  1      0.0317950              1.0000000        
P   1
  1      0.0124400              1.0000000        
D   4
  1    262.854390700            0.00021641171081 
  2     77.6115000              0.00322889687920 
  3     22.9159000              0.02582024185118 
  4      8.2795400              0.09113499109552 
D   1
  1      3.3099300              1.0000000        
D   1
  1      1.3586300              1.0000000        
D   1
  1      0.5413500              1.0000000        
D   1
  1      0.2023560              1.0000000        
D   1
  1      0.0675680              1.0000000        
D   1
  1      0.0225600              1.0000000        
F   1
  1      1.7749000              1.0000000        
F   1
  1      0.4125000              1.0000000        
F   1
  1      0.1311200              1.0000000        
G   1
  1      1.1368000              1.0000000        
G   1
  1      0.3846500              1.0000000        


name: aug-cc-pVTZ-J
elt: Cr
data:
CHROMIUM
S   11
  1 12289145322.0000000        -3.55986E-10      
  2 1840090021.0000000         -2.65389E-09      
  3 275522113.0000000          -3.69395E-08      
  4 41254739.6500000           -3.18849E-07      
  5 6177194.0000000            -0.00000417318499 
  6 924929.5000000             -0.00003555840100 
  7 210486.5000000             -0.00018507037372 
  8  59620.0500000             -0.00078254947238 
  9  19450.7600000             -0.00284541301926 
 10   7022.0560000             -0.00919901790122 
 11   2738.7630000             -0.02690690538251 
S   11
  1 12289145322.0000000        -1.05484E-10      
  2 1840090021.0000000         -7.85162E-10      
  3 275522113.0000000          -1.09684E-08      
  4 41254739.6500000           -9.43568E-08      
  5 6177194.0000000            -0.00000123875347 
  6 924929.5000000             -0.00001052454622 
  7 210486.5000000             -0.00005500454573 
  8  59620.0500000             -0.00023156206604 
  9  19450.7600000             -0.00084927978933 
 10   7022.0560000             -0.00273924772534 
 11   2738.7630000             -0.00820711830514 
S   11
  1 12289145322.0000000         3.95978E-11      
  2 1840090021.0000000          2.92034E-10      
  3 275522113.0000000           4.08649E-09      
  4 41254739.6500000            3.51104E-08      
  5 6177194.0000000             0.00000046146273 
  6 924929.5000000              0.00000391632328 
  7 210486.5000000              0.00002049857051 
  8  59620.0500000              0.00008613656216 
  9  19450.7600000              0.00031676264426 
 10   7022.0560000              0.00101928737678 
 11   2738.7630000              0.00306983960714 
S   1
  1   1135.8140000              1.0000000        
S   1
  1    495.0923000              1.0000000        
S   1
  1    224.7487000              1.0000000        
S   1
  1    105.3836000              1.0000000        
S   1
  1     50.1935900              1.0000000        
S   1
  1     22.2495700              1.0000000        
S   1
  1     10.9826500              1.0000000        
S   1
  1      5.3836650              1.0000000        
S   1
  1      2.3436850              1.0000000        
S   1
  1      1.1052020              1.0000000        
S   1
  1      0.4878480              1.0000000        
S   1
  1      0.0895990              1.0000000        
S   1
  1      0.0334230              1.0000000        
S   1
  1      0.0124700              1.0000000        
P   10
  1  61058.9365100              0.00000287946638 
  2  14454.2000000              0.00003891861527 
  3   3421.6760000              0.00040388735412 
  4   1111.3870000              0.00214786273441 
  5    425.1918000              0.01009439442646 
  6    180.2623000              0.03433445185706 
  7     82.0611700              0.09692227585513 
  8     39.2972600              0.21185886804748 
  9     19.4195900              0.33067488278000 
 10      9.8288990              0.32539778001178 
P   10
  1  61058.9365100             -0.00000096548372 
  2  14454.2000000             -0.00001432276438 
  3   3421.6760000             -0.00014076927784 
  4   1111.3870000             -0.00078711132432 
  5    425.1918000             -0.00355845463342 
  6    180.2623000             -0.01277054721323 
  7     82.0611700             -0.03556379394436 
  8     39.2972600             -0.08488696483073 
  9     19.4195900             -0.13034865140270 
 10      9.8288990             -0.13972637366277 
P   1
  1      5.0168100              1.0000000        
P   1
  1      2.4870910              1.0000000        
P   1
  1      1.1987800              1.0000000        
P   1
  1      0.5586950              1.0000000        
P   1
  1      0.2089240              1.0000000        
P   1
  1      0.0846080              1.0000000        
P   1
  1      0.0332580              1.0000000        
P   1
  1      0.0130700              1.0000000        
D   4
  1    299.408479400            0.00019707100509 
  2     88.5768000              0.00296310343310 
  3     26.2045000              0.02397573260197 
  4      9.5174700              0.08559604057117 
D   1
  1      3.8224800              1.0000000        
D   1
  1      1.5751200              1.0000000        
D   1
  1      0.6289280              1.0000000        
D   1
  1      0.2344240              1.0000000        
D   1
  1      0.0768150              1.0000000        
D   1
  1      0.0251700              1.0000000        
F   1
  1      2.2510000              1.0000000        
F   1
  1      0.5315000              1.0000000        
F   1
  1      0.1763600              1.0000000        
G   1
  1      1.4459000              1.0000000        
G   1
  1      0.5132900              1.0000000        


name: aug-cc-pVTZ-J
elt: Mn
data:
MANGANESE
S   11
  1 7876988530.0000000         -6.87005E-10      
  2 1179549104.0000000         -5.12804E-09      
  3 176632996.8000000          -7.14126E-08      
  4 26450120.1700000           -6.15433E-07      
  5 3960805.0000000            -0.00000806344271 
  6 593115.5000000             -0.00006865727947 
  7 134976.8000000             -0.00035720196431 
  8  38230.6700000             -0.00150948053065 
  9  12471.5400000             -0.00546601319886 
 10   4501.7430000             -0.01753050429736 
 11   1755.2120000             -0.05007830961386 
S   11
  1 7876988530.0000000          2.05009E-10      
  2 1179549104.0000000          1.54307E-09      
  3 176632996.8000000           2.13599E-08      
  4 26450120.1700000            1.85004E-07      
  5 3960805.0000000             0.00000241303534 
  6 593115.5000000              0.00002063748037 
  7 134976.8000000              0.00010679444979 
  8  38230.6700000              0.00045531699892 
  9  12471.5400000              0.00163905482677 
 10   4501.7430000              0.00537171166094 
 11   1755.2120000              0.01547411990632 
S   11
  1 7876988530.0000000          7.69399E-11      
  2 1179549104.0000000          5.79547E-10      
  3 176632996.8000000           8.04172E-09      
  4 26450120.1700000            6.95337E-08      
  5 3960805.0000000             0.00000090829328 
  6 593115.5000000              0.00000775702687 
  7 134976.8000000              0.00004022080455 
  8  38230.6700000              0.00017106701883 
  9  12471.5400000              0.00061806547926 
 10   4501.7430000              0.00201987994813 
 11   1755.2120000              0.00586206852531 
S   1
  1    727.3039000              1.0000000        
S   1
  1    316.3678000              1.0000000        
S   1
  1    143.0098000              1.0000000        
S   1
  1     66.2180500              1.0000000        
S   1
  1     29.9189600              1.0000000        
S   1
  1     14.3031800              1.0000000        
S   1
  1      6.8394510              1.0000000        
S   1
  1      3.0123740              1.0000000        
S   1
  1      1.4188080              1.0000000        
S   1
  1      0.6236240              1.0000000        
S   1
  1      0.1340980              1.0000000        
S   1
  1      0.0655480              1.0000000        
S   1
  1      0.0295840              1.0000000        
S   1
  1      0.0133500              1.0000000        
P   10
  1  68459.6299300             -0.00000272889236 
  2  16205.8600000             -0.00003745203986 
  3   3836.2740000             -0.00038554215004 
  4   1246.0480000             -0.00206850578400 
  5    476.7535000             -0.00966686168941 
  6    202.1895000             -0.03326176553114 
  7     92.0948700             -0.09404819465724 
  8     44.1472000             -0.20827019956338 
  9     21.8546800             -0.32850417671497 
 10     11.0859600             -0.32852322399800 
P   10
  1  68459.6299300              0.00000094464651 
  2  16205.8600000              0.00001394743433 
  3   3836.2740000              0.00013762889016 
  4   1246.0480000              0.00076830061012 
  5    476.7535000              0.00348908389921 
  6    202.1895000              0.01254404884404 
  7     92.0948700              0.03532697141607 
  8     44.1472000              0.08462487466012 
  9     21.8546800              0.13295399571404 
 10     11.0859600              0.14297399892075 
P   1
  1      5.6741080              1.0000000        
P   1
  1      2.8231700              1.0000000        
P   1
  1      1.3686210              1.0000000        
P   1
  1      0.6444310              1.0000000        
P   1
  1      0.2483820              1.0000000        
P   1
  1      0.0972550              1.0000000        
P   1
  1      0.0366330              1.0000000        
P   1
  1      0.0138000              1.0000000        
D   4
  1    339.651921600            0.00017411963350 
  2    100.6630000              0.00260915721492 
  3     29.8336000              0.02146784822595 
  4     10.8894000              0.07716191652952 
D   1
  1      4.3935800              1.0000000        
D   1
  1      1.8178200              1.0000000        
D   1
  1      0.7278270              1.0000000        
D   1
  1      0.2712950              1.0000000        
D   1
  1      0.0883090              1.0000000        
D   1
  1      0.0287500              1.0000000        
F   1
  1      2.7382000              1.0000000        
F   1
  1      0.6543000              1.0000000        
F   1
  1      0.2226000              1.0000000        
G   1
  1      1.7335000              1.0000000        
G   1
  1      0.6321300              1.0000000        


name: aug-cc-pVTZ-J
elt: Fe
data:
IRON
S   11
  1 8584004113.0000000          6.8102E-10       
  2 1285418254.0000000          5.08315E-09      
  3 192485938.5000000           7.07811E-08      
  4 28823953.9100000            6.10199E-07      
  5 4316265.0000000             0.00000799266643 
  6 646342.4000000              0.00006806845602 
  7 147089.7000000              0.00035409907386 
  8  41661.5200000              0.00149646119783 
  9  13590.7700000              0.00541930922203 
 10   4905.7500000              0.01738254241772 
 11   1912.7460000              0.04968412965095 
S   11
  1 8584004113.0000000         -2.04678E-10      
  2 1285418254.0000000         -1.53458E-09      
  3 192485938.5000000          -2.12605E-08      
  4 28823953.9100000           -1.84032E-07      
  5 4316265.0000000            -0.00000240174337 
  6 646342.4000000             -0.00002052822601 
  7 147089.7000000             -0.00010633335096 
  8  41661.5200000             -0.00045272712800 
  9  13590.7700000             -0.00163279302154 
 10   4905.7500000             -0.00533976104471 
 11   1912.7460000             -0.01543182967978 
S   11
  1 8584004113.0000000         -7.69002E-11      
  2 1285418254.0000000         -5.79249E-10      
  3 192485938.5000000          -8.03058E-09      
  4 28823953.9100000           -6.95028E-08      
  5 4316265.0000000            -0.00000090717415 
  6 646342.4000000             -0.00000775291035 
  7 147089.7000000             -0.00004016785830 
  8  41661.5200000             -0.00017100515954 
  9  13590.7700000             -0.00061718522597 
 10   4905.7500000             -0.00202000138475 
 11   1912.7460000             -0.00585565661490 
S   1
  1    792.6043000              1.0000000        
S   1
  1    344.8065000              1.0000000        
S   1
  1    155.8999000              1.0000000        
S   1
  1     72.2309100              1.0000000        
S   1
  1     32.7250600              1.0000000        
S   1
  1     15.6676200              1.0000000        
S   1
  1      7.5034830              1.0000000        
S   1
  1      3.3122230              1.0000000        
S   1
  1      1.5584710              1.0000000        
S   1
  1      0.6839140              1.0000000        
S   1
  1      0.1467570              1.0000000        
S   1
  1      0.0705830              1.0000000        
S   1
  1      0.0314490              1.0000000        
S   1
  1      0.0140100              1.0000000        
P   10
  1  74965.5865200             -0.00000268071172 
  2  17745.6900000             -0.00003729003807 
  3   4200.7210000             -0.00038074881359 
  4   1364.4290000             -0.00205928478058 
  5    522.0806000             -0.00956513330927 
  6    221.4595000             -0.03316919967753 
  7    100.9096000             -0.09367691014921 
  8     48.4011500             -0.20865146179138 
  9     23.9853600             -0.32929666187900 
 10     12.1825000             -0.32824581510331 
P   10
  1  74965.5865200             -0.00000095639094 
  2  17745.6900000             -0.00001399536811 
  3   4200.7210000             -0.00013881984101 
  4   1364.4290000             -0.00077228973171 
  5    522.0806000             -0.00352483926062 
  6    221.4595000             -0.01264125316066 
  7    100.9096000             -0.03592763509606 
  8     48.4011500             -0.08580055941657 
  9     23.9853600             -0.13602144443230 
 10     12.1825000             -0.14517179520740 
P   1
  1      6.2422980              1.0000000        
P   1
  1      3.1109440              1.0000000        
P   1
  1      1.5099580              1.0000000        
P   1
  1      0.7108450              1.0000000        
P   1
  1      0.2731900              1.0000000        
P   1
  1      0.1042330              1.0000000        
P   1
  1      0.0382910              1.0000000        
P   1
  1      0.0140700              1.0000000        
D   4
  1    381.876566800           -0.00019484007619 
  2    113.3440000             -0.00299007895753 
  3     33.6414000             -0.02461241558920 
  4     12.3310000             -0.08991739041103 
D   1
  1      4.9947800              1.0000000        
D   1
  1      2.0728000              1.0000000        
D   1
  1      0.8307530              1.0000000        
D   1
  1      0.3091780              1.0000000        
D   1
  1      0.1001300              1.0000000        
D   1
  1      0.0324300              1.0000000        
F   1
  1      3.2758000              1.0000000        
F   1
  1      0.7920000              1.0000000        
F   1
  1      0.2749000              1.0000000        
G   1
  1      2.0897000              1.0000000        
G   1
  1      0.7871600              1.0000000        


name: aug-cc-pVTZ-J
elt: Co
data:
COBALT
S   11
  1 9298837876.0000000          0.00000000067800 
  2 1392459543.0000000          0.00000000505903 
  3 208514612.9000000           0.00000007040742 
  4 31224134.3000000            0.00000060725662 
  5 4675675.0000000             0.00000795115143 
  6 700161.5000000              0.00006773203899 
  7 159337.3000000              0.00035229402730 
  8  45130.4600000              0.00148898956324 
  9  14722.3800000              0.00539223177854 
 10   5314.2220000              0.01729776655836 
 11   2072.0180000              0.04945607578201 
S   11
  1 9298837876.0000000          0.00000000020495 
  2 1392459543.0000000          0.00000000153760 
  3 208514612.9000000           0.00000002130146 
  4 31224134.3000000            0.00000018446798 
  5 4675675.0000000             0.00000240654058 
  6 700161.5000000              0.00002057450349 
  7 159337.3000000              0.00010655481897 
  8  45130.4600000              0.00045373233826 
  9  14722.3800000              0.00163632599618 
 10   5314.2220000              0.00535231444181 
 11   2072.0180000              0.01547139685818 
S   11
  1 9298837876.0000000          0.00000000007781 
  2 1392459543.0000000          0.00000000058160 
  3 208514612.9000000           0.00000000805263 
  4 31224134.3000000            0.00000006971327 
  5 4675675.0000000             0.00000090975708 
  6 700161.5000000              0.00000777554568 
  7 159337.3000000              0.00004028817578 
  8  45130.4600000              0.00017148585407 
  9  14722.3800000              0.00061914052314 
 10   5314.2220000              0.00202580146557 
 11   2072.0180000              0.00587752207786 
S   1
  1    858.6188000              1.0000000        
S   1
  1    373.5497000              1.0000000        
S   1
  1    168.9229000              1.0000000        
S   1
  1     78.2963900              1.0000000        
S   1
  1     35.5212300              1.0000000        
S   1
  1     17.0414400              1.0000000        
S   1
  1      8.1730000              1.0000000        
S   1
  1      3.6103180              1.0000000        
S   1
  1      1.6970470              1.0000000        
S   1
  1      0.7435320              1.0000000        
S   1
  1      0.1583440              1.0000000        
S   1
  1      0.0750360              1.0000000        
S   1
  1      0.0330910              1.0000000        
S   1
  1      0.0145900              1.0000000        
P   10
  1  81396.2915300             -0.00000267506273 
  2  19267.7800000             -0.00003727391697 
  3   4560.9860000             -0.00038025168131 
  4   1481.4360000             -0.00205943745877 
  5    566.8671000             -0.00956643124121 
  6    240.4910000             -0.03320772658291 
  7    109.6105000             -0.09406144555513 
  8     52.5949100             -0.20966609409164 
  9     26.0836100             -0.33077268956400 
 10     13.2614300             -0.32804193929627 
P   10
  1  81396.2915300              0.00000095909139 
  2  19267.7800000              0.00001409572595 
  3   4560.9860000              0.00013948178078 
  4   1481.4360000              0.00077810946496 
  5    566.8671000              0.00354751142848 
  6    240.4910000              0.01275410475581 
  7    109.6105000              0.03633358889379 
  8     52.5949100              0.08694936042681 
  9     26.0836100              0.13800358689462 
 10     13.2614300              0.14537667518777 
P   1
  1      6.7997780              1.0000000        
P   1
  1      3.3934140              1.0000000        
P   1
  1      1.6487660              1.0000000        
P   1
  1      0.7762820              1.0000000        
P   1
  1      0.2980030              1.0000000        
P   1
  1      0.1136180              1.0000000        
P   1
  1      0.0416240              1.0000000        
P   1
  1      0.0152500              1.0000000        
D   4
  1    424.879877600           -0.00019885456538 
  2    126.2640000             -0.00304228107466 
  3     37.5226000             -0.02534283349072 
  4     13.8021000             -0.09304950986133 
D   1
  1      5.6092700              1.0000000        
D   1
  1      2.3336900              1.0000000        
D   1
  1      0.9364150              1.0000000        
D   1
  1      0.3482370              1.0000000        
D   1
  1      0.1123530              1.0000000        
D   1
  1      0.0362500              1.0000000        
F   1
  1      3.8137000              1.0000000        
F   1
  1      0.9309000              1.0000000        
F   1
  1      0.3271500              1.0000000        
G   1
  1      2.4709000              1.0000000        
G   1
  1      0.9581400              1.0000000        


name: aug-cc-pVTZ-J
elt: Ni
data:
NICKEL
S   11
  1 10035335917.0000000         6.74992E-10      
  2 1502745907.0000000          5.03894E-09      
  3 225029364.1000000           7.01572E-08      
  4 33697123.7100000            6.04801E-07      
  5 5045991.0000000             0.000007922199691974      
  6 755614.2000000              0.000067467375333719      
  7 171956.8000000              0.000350972738622351      
  8  48704.7900000              0.001483328823812090      
  9  15888.4100000              0.005371784447745420      
 10   5735.1230000              0.017234772652061900      
 11   2236.1370000              0.049282486205033300      
S   11
  1 10035335917.0000000         1.63797E-13      
  2 1502745907.0000000          1.23047E-12      
  3 225029364.1000000           1.70525E-11      
  4 33697123.7100000            1.4756E-10       
  5 5045991.0000000             0.000000001926325186      
  6 755614.2000000              0.000000016460382724      
  7 171956.8000000              0.000000085291019924      
  8  48704.7900000              0.000000362997003340      
  9  15888.4100000              0.000001309915347527      
 10   5735.1230000              0.000004282039737104      
 11   2236.1370000              0.000012391207588971      
S   11
  1 10035335917.0000000         3.40157E-16      
  2 1502745907.0000000          2.55118E-15      
  3 225029364.1000000           3.53501E-14      
  4 33697123.7100000            3.05893E-13      
  5 5045991.0000000             0.000000000003993093      
  6 755614.2000000              0.000000000034122443      
  7 171956.8000000              0.000000000176809360      
  8  48704.7900000              0.000000000752653062      
  9  15888.4100000              0.000000002717030447      
 10   5735.1230000              0.000000008893087054      
 11   2236.1370000              0.000000025801338818      
S   1
  1    926.6468000              1.0000000        
S   1
  1    403.1743000              1.0000000        
S   1
  1    182.3476000              1.0000000        
S   1
  1     84.5488500              1.0000000        
S   1
  1     38.3963400              1.0000000        
S   1
  1     18.4585900              1.0000000        
S   1
  1      8.8635480              1.0000000        
S   1
  1      3.9162270              1.0000000        
S   1
  1      1.8388700              1.0000000        
S   1
  1      0.8043620              1.0000000        
S   1
  1      0.1697970              1.0000000        
S   1
  1      0.0793060              1.0000000        
S   1
  1      0.0346770              1.0000000        
S   1
  1      0.0151600              1.0000000        
P   10
  1  88833.3680600              0.00000261871835 
  2  21027.9200000              0.00003677390163 
  3   4977.5600000              0.00037351483016 
  4   1616.7400000              0.00203213788942 
  5    618.6718000              0.00941570123979 
  6    262.5183000              0.03283812620750 
  7    119.6907000              0.09320537164021 
  8     57.4658500              0.20869194220686 
  9     28.5282900              0.33051160422500 
 10     14.5214800              0.32851742747588 
P   10
  1  88833.3680600              0.00000095505139 
  2  21027.9200000              0.00001407631995 
  3   4977.5600000              0.00013909973620 
  4   1616.7400000              0.00077750907420 
  5    618.6718000              0.00354470382172 
  6    262.5183000              0.01277603249745 
  7    119.6907000              0.03655643238639 
  8     57.4658500              0.08772103717179 
  9     28.5282900              0.14024446103943 
 10     14.5214800              0.14736032708389 
P   1
  1      7.4538500              1.0000000        
P   1
  1      3.7235530              1.0000000        
P   1
  1      1.8098130              1.0000000        
P   1
  1      0.8513360              1.0000000        
P   1
  1      0.3248140              1.0000000        
P   1
  1      0.1195220              1.0000000        
P   1
  1      0.0423660              1.0000000        
P   1
  1      0.0150200              1.0000000        
D   4
  1    471.427232800            0.00020533535088 
  2    140.2527000              0.00316428269034 
  3     41.7261000              0.02653427346640 
  4     15.3981000              0.09829475283603 
D   1
  1      6.2771000              1.0000000        
D   1
  1      2.6185000              1.0000000        
D   1
  1      1.0526000              1.0000000        
D   1
  1      0.3916000              1.0000000        
D   1
  1      0.1262000              1.0000000        
D   1
  1      0.0406700              1.0000000        
F   1
  1      4.5046000              1.0000000        
F   1
  1      1.1286000              1.0000000        
F   1
  1      0.4083000              1.0000000        
G   1
  1      2.9771000              1.0000000        
G   1
  1      1.2048500              1.0000000        


name: aug-cc-pVTZ-J
elt: Cu
data:
COPPER
S   11
  1 10799647941.0000000         6.7301E-10       
  2 1617199410.0000000          5.02207E-09      
  3 242168443.5000000           6.99E-08         
  4 36263651.0000000            6.02813E-07      
  5 5430321.0000000             0.00000789371831 
  6 813166.5000000              0.00006723873025 
  7 185054.4000000              0.00034973749710 
  8  52414.6600000              0.00147821591434 
  9  17098.6800000              0.00535328080977 
 10   6171.9940000              0.01717661689359 
 11   2406.4810000              0.04912781970598 
S   11
  1 10799647941.0000000         2.06017E-10      
  2 1617199410.0000000          1.54113E-09      
  3 242168443.5000000           2.13668E-08      
  4 36263651.0000000            1.84907E-07      
  5 5430321.0000000             0.00000241372384 
  6 813166.5000000              0.00002062454032 
  7 185054.4000000              0.00010688733008 
  8  52414.6600000              0.00045476115166 
  9  17098.6800000              0.00164188106553 
 10   6171.9940000              0.00536435800746 
 11   2406.4810000              0.01553871512229 
S   11
  1 10799647941.0000000         7.73455E-11      
  2 1617199410.0000000          5.82075E-10      
  3 242168443.5000000           8.06476E-09      
  4 36263651.0000000            6.98212E-08      
  5 5430321.0000000             0.00000091112332 
  6 813166.5000000              0.00000778780969 
  7 185054.4000000              0.00004034559664 
  8  52414.6600000              0.00017177478396 
  9  17098.6800000              0.00062002155293 
 10   6171.9940000              0.00202989516172 
 11   2406.4810000              0.00588983394997 
S   1
  1    997.2584000              1.0000000        
S   1
  1    433.9289000              1.0000000        
S   1
  1    196.2869000              1.0000000        
S   1
  1     91.0428000              1.0000000        
S   1
  1     41.3842500              1.0000000        
S   1
  1     19.9327800              1.0000000        
S   1
  1      9.5818910              1.0000000        
S   1
  1      4.2345160              1.0000000        
S   1
  1      1.9858140              1.0000000        
S   1
  1      0.8670830              1.0000000        
S   1
  1      0.1813390              1.0000000        
S   1
  1      0.0836570              1.0000000        
S   1
  1      0.0362670              1.0000000        
S   1
  1      0.0157200              1.0000000        
P   10
  1  96153.3801000             -0.00000221072935 
  2  22760.5700000             -0.00003119316899 
  3   5387.6790000             -0.00031595796941 
  4   1749.9450000             -0.00172426919529 
  5    669.6653000             -0.00797615791182 
  6    284.1948000             -0.02790202738465 
  7    129.6077000             -0.07931445251475 
  8     62.2541500             -0.17804239551131 
  9     30.9296400             -0.28226707852100 
 10     15.7582700             -0.28007733348098 
P   10
  1  96153.3801000             -0.00000080341953 
  2  22760.5700000             -0.00001185004707 
  3   5387.6790000             -0.00011706247032 
  4   1749.9450000             -0.00065498378829 
  5    669.6653000             -0.00298739777098 
  6    284.1948000             -0.01078139136105 
  7    129.6077000             -0.03096060744914 
  8     62.2541500             -0.07437310157938 
  9     30.9296400             -0.11937576342546 
 10     15.7582700             -0.12460047980384 
P   1
  1      8.0942110              1.0000000        
P   1
  1      4.0469210              1.0000000        
P   1
  1      1.9678690              1.0000000        
P   1
  1      0.9252950              1.0000000        
P   1
  1      0.3529920              1.0000000        
P   1
  1      0.1273070              1.0000000        
P   1
  1      0.0443560              1.0000000        
P   1
  1      0.0154500              1.0000000        
D   4
  1    582.809275700           -0.00010836811730 
  2    173.8970000             -0.00163845045129 
  3     51.8869000             -0.01441193650600 
  4     19.3419000             -0.05557135987049 
D   1
  1      7.9757200              1.0000000        
D   1
  1      3.3982300              1.0000000        
D   1
  1      1.4093200              1.0000000        
D   1
  1      0.5488580              1.0000000        
D   1
  1      0.1901990              1.0000000        
D   1
  1      0.0659100              1.0000000        
F   1
  1      5.0821000              1.0000000        
F   1
  1      1.2797000              1.0000000        
F   1
  1      0.4617200              1.0000000        
G   1
  1      3.4835000              1.0000000        
G   1
  1      1.4597900              1.0000000        


name: aug-cc-pVTZ-J
elt: Zn
data:
ZINC
S   11
  1 11574614877.0000000         0.00000000067200 
  2 1733249366.0000000          0.00000000501497 
  3 259546723.4000000           0.00000006978853 
  4 38866018.3300000            0.00000060208893 
  5 5820021.0000000             0.00000788160375 
  6 871523.4000000              0.00006714949829 
  7 198335.0000000              0.00034922814735 
  8  56176.3100000              0.00147617575885 
  9  18325.8200000              0.00534572508427 
 10   6614.9550000              0.01715352583791 
 11   2579.1990000              0.04906619036399 
S   11
  1 11574614877.0000000         0.00000000020595 
  2 1733249366.0000000          0.00000000154459 
  3 259546723.4000000           0.00000002141834 
  4 38866018.3300000            0.00000018536804 
  5 5820021.0000000             0.00000241961888 
  6 871523.4000000              0.00002067362721 
  7 198335.0000000              0.00010716549103 
  8  56176.3100000              0.00045577529834 
  9  18325.8200000              0.00164642180291 
 10   6614.9550000              0.00537598382880 
 11   2579.1990000              0.01558767662698 
S   11
  1 11574614877.0000000         0.00000000007876 
  2 1733249366.0000000          0.00000000058920 
  3 259546723.4000000           0.00000000815503 
  4 38866018.3300000            0.00000007064670 
  5 5820021.0000000             0.00000092141196 
  6 871523.4000000              0.00000787896838 
  7 198335.0000000              0.00004080118216 
  8  56176.3100000              0.00017379505678 
  9  18325.8200000              0.00062699164153 
 10   6614.9550000              0.00205417076394 
 11   2579.1990000              0.00595692572047 
S   1
  1   1068.8490000              1.0000000        
S   1
  1    465.1045000              1.0000000        
S   1
  1    210.4130000              1.0000000        
S   1
  1     97.6162900              1.0000000        
S   1
  1     44.3802000              1.0000000        
S   1
  1     21.4230800              1.0000000        
S   1
  1     10.3089100              1.0000000        
S   1
  1      4.5536450              1.0000000        
S   1
  1      2.1328210              1.0000000        
S   1
  1      0.9296970              1.0000000        
S   1
  1      0.1921470              1.0000000        
S   1
  1      0.0875950              1.0000000        
S   1
  1      0.0377020              1.0000000        
S   1
  1      0.0162300              1.0000000        
P   10
  1 103131.0740000             -0.00000259694362 
  2  24411.9800000             -0.00003686144924 
  3   5778.5180000             -0.00037212854657 
  4   1876.8620000             -0.00203724864530 
  5    718.2361000             -0.00940495342158 
  6    304.8327000             -0.03296907722518 
  7    139.0453000             -0.09375558832344 
  8     66.8041700             -0.21054204461428 
  9     33.2069900             -0.33301209409800 
 10     16.9281600             -0.32788969572644 
P   10
  1 103131.0740000             -0.00000095694776 
  2  24411.9800000             -0.00001410082854 
  3   5778.5180000             -0.00013940834618 
  4   1876.8620000             -0.00077975166089 
  5    718.2361000             -0.00356170430766 
  6    304.8327000             -0.01284261833688 
  7    139.0453000             -0.03702551317496 
  8     66.8041700             -0.08874765382251 
  9     33.2069900             -0.14263379073192 
 10     16.9281600             -0.14677814456884 
P   1
  1      8.6962290              1.0000000        
P   1
  1      4.3505100              1.0000000        
P   1
  1      2.1165230              1.0000000        
P   1
  1      0.9953870              1.0000000        
P   1
  1      0.3781120              1.0000000        
P   1
  1      0.1345790              1.0000000        
P   1
  1      0.0462820              1.0000000        
P   1
  1      0.0159200              1.0000000        
D   4
  1    688.019028100           -0.00014238668156 
  2    205.6177000             -0.00214833128175 
  3     61.4498100             -0.01938488341524 
  4     23.0568900             -0.07712220891192 
D   1
  1      9.5777390              1.0000000        
D   1
  1      4.1337340              1.0000000        
D   1
  1      1.7475180              1.0000000        
D   1
  1      0.6995600              1.0000000        
D   1
  1      0.2516080              1.0000000        
D   1
  1      0.0904900              1.0000000        
F   1
  1      5.7922000              1.0000000        
F   1
  1      1.4851000              1.0000000        
F   1
  1      0.5486100              1.0000000        
G   1
  1      4.1144000              1.0000000        
G   1
  1      1.8293300              1.0000000        


name: aug-cc-pVTZ-J
elt: H
description:
Modification of the aug-cc-pVTZ basis sets for the calculation of indirect nuclear spin-spin coupling constants (SSCC)

data:
HYDROGEN
S   8
  1  66145.0000000              0.4137D-06       
  2   9950.0000000              0.3097D-05       
  3   1496.0000000              0.00004256       
  4    225.0000000              0.0003665        
  5     33.8700000              0.0047090        
  6      5.0950000              0.0374500        
  7      1.1590000              0.1536000        
  8      0.3258000              0.2868000        
S   1
  1      5.0950000              1.0000000        
S   1
  1      1.1590000              1.0000000        
S   1
  1      0.3258000              1.0000000        
S   1
  1      0.1027000              1.0000000        
S   1
  1      0.0252600              1.0000000        
P   1
  1      1.4070000              1.0000000        
P   1
  1      0.3880000              1.0000000        
P   1
  1      0.1020000              1.0000000        
D   1
  1      1.0570000              1.0000000        


name: aug-cc-pVTZ-J
elt: B
description:
Modification of the aug-cc-pVTZ basis sets for the calculation of indirect nuclear spin-spin coupling constants (SSCC)

data:
BORON
S   13
  1 10813498.0000000            0.4393D-07       
  2 1621926.0000000             0.3292D-06       
  3 243274.0000000              0.4549D-05       
  4  36488.0000000              0.00003932       
  5   5473.0000000              0.0005115        
  6    820.9000000              0.0043260        
  7    186.8000000              0.0218900        
  8     52.8300000              0.0844200        
  9     17.0800000              0.2383000        
 10      5.9990000              0.4341000        
 11      2.2080000              0.3410000        
 12      0.5879000              0.0426300        
 13      0.2415000             -0.0180200        
S   1
  1     52.8300000              1.0000000        
S   1
  1     17.0800000              1.0000000        
S   1
  1      5.9990000              1.0000000        
S   1
  1      2.2080000              1.0000000        
S   1
  1      0.5879000              1.0000000        
S   1
  1      0.2415000              1.0000000        
S   1
  1      0.0861000              1.0000000        
S   1
  1      0.0291400              1.0000000        
P   5
  1     12.0500000              0.0079610        
  2      2.6130000              0.0449300        
  3      0.7475000              0.1578000        
  4      0.2385000              0.2292000        
  5      0.0769800              0.35368000       
P   1
  1      0.7475000              1.0000000        
P   1
  1      0.2385000              1.0000000        
P   1
  1      0.0769800              1.0000000        
P   1
  1      0.0209600              1.0000000        
D   1
  1      0.6610000              1.0000000        
D   1
  1      0.1990000              1.0000000        
D   1
  1      0.0604000              1.0000000        
F   1
  1      0.4900000              1.0000000        


name: aug-cc-pVTZ-J
elt: C
description:
Modification of the aug-cc-pVTZ basis sets for the calculation of indirect nuclear spin-spin coupling constants (SSCC)

data:
CARBON
S   13
  1 16289729.0000000            0.4196D-07       
  2 2442668.0000000             0.3147D-06       
  3 366281.0000000              0.4349D-05       
  4  54924.0000000              0.00003761       
  5   8236.0000000              0.0004893        
  6   1235.0000000              0.0041430        
  7    280.8000000              0.0210300        
  8     79.2700000              0.0818700        
  9     25.5900000              0.2345000        
 10      8.9970000              0.4340000        
 11      3.3190000              0.3446000        
 12      0.9059000              0.0446500        
 13      0.3643000             -0.0157700        
S   1
  1     79.2700000              1.0000000        
S   1
  1     25.5900000              1.0000000        
S   1
  1      8.9970000              1.0000000        
S   1
  1      3.3190000              1.0000000        
S   1
  1      0.9059000              1.0000000        
S   1
  1      0.3643000              1.0000000        
S   1
  1      0.1285000              1.0000000        
S   1
  1      0.0440200              1.0000000        
P   4
  1     18.7100000              0.00964100       
  2      4.1330000              0.05747000       
  3      1.2000000              0.19090000       
  4      0.3827000              0.29730000       
P   1
  1      1.2000000              1.0000000        
P   1
  1      0.3827000              1.0000000        
P   1
  1      0.1209000              1.0000000        
P   1
  1      0.0356900              1.0000000        
D   1
  1      1.0970000              1.0000000        
D   1
  1      0.3180000              1.0000000        
D   1
  1      0.1000000              1.0000000        
F   1
  1      0.7610000              1.0000000        


name: aug-cc-pVTZ-J
elt: N
data:
NITROGEN
S   13
  1 22610777.0000000            0.4127D-07       
  2 3389636.0000000             0.3096D-06       
  3 508148.0000000              0.4282D-05       
  4  76177.0000000              0.00003702       
  5  11420.0000000              0.0004820        
  6   1712.0000000              0.0040810        
  7    389.3000000              0.0207300        
  8    110.0000000              0.0807800        
  9     35.5700000              0.2329000        
 10     12.5400000              0.4335000        
 11      4.6440000              0.3464000        
 12      1.2930000              0.0441700        
 13      0.5118000             -0.0117700        
S   1
  1    110.0000000              1.0000000        
S   1
  1     35.5700000              1.0000000        
S   1
  1     12.5400000              1.0000000        
S   1
  1      4.6440000              1.0000000        
S   1
  1      1.2930000              1.0000000        
S   1
  1      0.5118000              1.0000000        
S   1
  1      0.1787000              1.0000000        
S   1
  1      0.0576000              1.0000000        
P   4
  1     26.6300000              0.01039000       
  2      5.9480000              0.06324000       
  3      1.7420000              0.20550000       
  4      0.5550000              0.30680000       
P   1
  1      1.7420000              1.0000000        
P   1
  1      0.5550000              1.0000000        
P   1
  1      0.1725000              1.0000000        
P   1
  1      0.0491000              1.0000000        
D   1
  1      1.6540000              1.0000000        
D   1
  1      0.4690000              1.0000000        
D   1
  1      0.1510000              1.0000000        
F   1
  1      1.0930000              1.0000000        


name: aug-cc-pVTZ-J
elt: O
data:
OXYGEN
S   13
  1 30307833.0000000            0.4018D-07       
  2 4545186.0000000             0.3012D-06       
  3 681629.0000000              0.4163D-05       
  4 102222.0000000              0.00003599       
  5  15330.0000000              0.0004683        
  6   2299.0000000              0.0039650        
  7    522.4000000              0.0202000        
  8    147.3000000              0.0792300        
  9     47.5500000              0.2305000        
 10     16.7600000              0.4332000        
 11      6.2070000              0.3495000        
 12      1.7520000              0.0448800        
 13      0.6882000             -0.0111900        
S   1
  1    147.3000000              1.0000000        
S   1
  1     47.5500000              1.0000000        
S   1
  1     16.7600000              1.0000000        
S   1
  1      6.2070000              1.0000000        
S   1
  1      1.7520000              1.0000000        
S   1
  1      0.6882000              1.0000000        
S   1
  1      0.2384000              1.0000000        
S   1
  1      0.0737600              1.0000000        
P   4
  1     34.4600000              0.01193000       
  2      7.7490000              0.07277000       
  3      2.2800000              0.22880000       
  4      0.7156000              0.33740000       
P   1
  1      2.2800000              1.0000000        
P   1
  1      0.7156000              1.0000000        
P   1
  1      0.2140000              1.0000000        
P   1
  1      0.0597400              1.0000000        
D   1
  1      2.3140000              1.0000000        
D   1
  1      0.6450000              1.0000000        
D   1
  1      0.2140000              1.0000000        
F   1
  1      1.4280000              1.0000000        


name: aug-cc-pVTZ-J
elt: F
data:
FLUORINE
S   13
  1 38624049.0000000            0.4002D-07       
  2 5789645.0000000             0.3000D-06       
  3 867853.0000000              0.4152D-05       
  4 130088.0000000              0.00003589       
  5  19500.0000000              0.0004675        
  6   2923.0000000              0.0039590        
  7    664.5000000              0.0201600        
  8    187.5000000              0.0790700        
  9     60.6200000              0.2303000        
 10     21.4200000              0.4331000        
 11      7.9500000              0.3493000        
 12      2.2570000              0.0450700        
 13      0.8815000             -0.0111200        
S   1
  1    187.5000000              1.0000000        
S   1
  1     60.6200000              1.0000000        
S   1
  1     21.4200000              1.0000000        
S   1
  1      7.9500000              1.0000000        
S   1
  1      2.2570000              1.0000000        
S   1
  1      0.8815000              1.0000000        
S   1
  1      0.3041000              1.0000000        
S   1
  1      0.0915800              1.0000000        
P   4
  1     43.8800000              0.01602000       
  2      9.9260000              0.10050000       
  3      2.9300000              0.30270000       
  4      0.9132000              0.47140300       
P   1
  1      2.9300000              1.0000000        
P   1
  1      0.9132000              1.0000000        
P   1
  1      0.2672000              1.0000000        
P   1
  1      0.0736100              1.0000000        
D   1
  1      3.1070000              1.0000000        
D   1
  1      0.8550000              1.0000000        
D   1
  1      0.2920000              1.0000000        
F   1
  1      1.9170000              1.0000000        


name: aug-cc-pVTZ-J
elt: Al
data:
ALUMINUM
S   17
  1 408304972.0000000          -0.5332D-08       
  2 61156336.0000000           -0.3985D-07       
  3 9160058.0000000            -0.5542D-06       
  4 1372002.0000000            -0.4781D-05       
  5 205500.0000000             -0.00006254       
  6  30780.0000000             -0.0005319        
  7   7006.0000000             -0.0027570        
  8   1985.0000000             -0.0114800        
  9    649.1000000             -0.0398100        
 10    235.0000000             -0.1150000        
 11     91.6200000             -0.2609000        
 12     37.6700000             -0.3964000        
 13     15.9100000             -0.2846000        
 14      5.8500000             -0.0445200        
 15      2.5420000              0.0049890        
 16      1.0570000             -0.0027290        
 17      0.2931000              0.0012970        
S   17
  1 408304972.0000000          -0.1384D-08       
  2 61156336.0000000           -0.1037D-07       
  3 9160058.0000000            -0.1439D-06       
  4 1372002.0000000            -0.1243D-05       
  5 205500.0000000             -0.00001624       
  6  30780.0000000             -0.0001384        
  7   7006.0000000             -0.0007173        
  8   1985.0000000             -0.0030120        
  9    649.1000000             -0.0106000        
 10    235.0000000             -0.0321300        
 11     91.6200000             -0.0803000        
 12     37.6700000             -0.1568000        
 13     15.9100000             -0.1683000        
 14      5.8500000              0.1267000        
 15      2.5420000              0.5614000        
 16      1.0570000              0.4365000        
 17      0.2931000              0.0385900        
S   1
  1     15.9100000              1.0000000        
S   1
  1      5.8500000              1.0000000        
S   1
  1      2.5420000              1.0000000        
S   1
  1      1.0570000              1.0000000        
S   1
  1      0.2931000              1.0000000        
S   1
  1      0.1455000              1.0000000        
S   1
  1      0.0565000              1.0000000        
S   1
  1      0.0221000              1.0000000        
P   7
  1    444.4000000              0.0016260        
  2    105.1000000              0.0130500        
  3     33.4700000              0.0611600        
  4     12.3300000              0.1876000        
  5      4.8690000              0.3600000        
  6      1.9610000              0.4083000        
  7      0.7834000              0.1898000        
P   7
  1    444.4000000              0.0000630        
  2    105.1000000              0.0005600        
  3     33.4700000              0.0024020        
  4     12.3300000              0.0084530        
  5      4.8690000              0.0136500        
  6      1.9610000              0.0235600        
  7      0.7834000             -0.0053020        
P   1
  1      1.9610000              1.0000000        
P   1
  1      0.7834000              1.0000000        
P   1
  1      0.1888000              1.0000000        
P   1
  1      0.0555700              1.0000000        
P   1
  1      0.0146000              1.0000000        
D   1
  1      9.4950000              1.0000000        
D   1
  1      3.1080000              1.0000000        
D   1
  1      1.0170000              1.0000000        
D   1
  1      0.1090000              1.0000000        
D   1
  1      0.3330000              1.0000000        
D   1
  1      0.0356000              1.0000000        
F   1
  1      0.2440000              1.0000000        


name: aug-cc-pVTZ-J
elt: Si
data:
SILICON
S   17
  1 505883534.0000000           0.4916D-08       
  2 75793221.0000000            0.3676D-07       
  3 11355602.0000000            0.5106D-06       
  4 1701335.0000000             0.4406D-05       
  5 254900.0000000              0.00005758       
  6  38190.0000000              0.0004900        
  7   8690.0000000              0.0025400        
  8   2462.0000000              0.0105900        
  9    804.8000000              0.0368700        
 10    291.3000000              0.1075000        
 11    113.6000000              0.2479000        
 12     46.7500000              0.3909000        
 13     19.8200000              0.3020000        
 14      7.7080000              0.0560800        
 15      3.3400000             -0.0041840        
 16      1.4020000              0.0028110        
 17      0.4387000             -0.0014880        
S   17
  1 505883534.0000000          -0.1306D-08       
  2 75793221.0000000           -0.9772D-08       
  3 11355602.0000000           -0.1357D-06       
  4 1701335.0000000            -0.1171D-05       
  5 254900.0000000             -0.00001531       
  6  38190.0000000             -0.0001303        
  7   8690.0000000             -0.0006766        
  8   2462.0000000             -0.0028390        
  9    804.8000000             -0.0100400        
 10    291.3000000             -0.0305400        
 11    113.6000000             -0.0776000        
 12     46.7500000             -0.1540000        
 13     19.8200000             -0.1800000        
 14      7.7080000              0.0790600        
 15      3.3400000              0.5463000        
 16      1.4020000              0.4800000        
 17      0.4387000              0.0524700        
S   1
  1     19.8200000              1.0000000        
S   1
  1      7.7080000              1.0000000        
S   1
  1      3.3400000              1.0000000        
S   1
  1      1.4020000              1.0000000        
S   1
  1      0.4387000              1.0000000        
S   1
  1      0.2070000              1.0000000        
S   1
  1      0.0794400              1.0000000        
S   1
  1      0.0330000              1.0000000        
P   7
  1    481.5000000              0.0019200        
  2    113.9000000              0.0153500        
  3     36.2300000              0.0714100        
  4     13.3400000              0.2129000        
  5      5.2520000              0.3903000        
  6      2.1200000              0.3937000        
  7      0.8561000              0.1329000        
P   7
  1    481.5000000             -0.0002972        
  2    113.9000000             -0.0024930        
  3     36.2300000             -0.0111800        
  4     13.3400000             -0.0363100        
  5      5.2520000             -0.0615400        
  6      2.1200000             -0.0855500        
  7      0.8561000              0.0491700        
P   1
  1      2.1200000              1.0000000        
P   1
  1      0.8561000              1.0000000        
P   1
  1      0.2528000              1.0000000        
P   1
  1      0.0788900              1.0000000        
P   1
  1      0.0237000              1.0000000        
D   1
  1     13.3164000              1.0000000        
D   1
  1      4.4019000              1.0000000        
D   1
  1      1.4551000              1.0000000        
D   1
  1      0.1590000              1.0000000        
D   1
  1      0.4810000              1.0000000        
D   1
  1      0.0556000              1.0000000        
F   1
  1      0.3360000              1.0000000        


name: aug-cc-pVTZ-J
elt: P
data:
PHOSPHOROUS
S   17
  1 620257056.0000000           0.4535D-08       
  2 92919431.0000000            0.3392D-07       
  3 13920068.0000000            0.4711D-06       
  4 2085336.0000000             0.4066D-05       
  5 312400.0000000              0.00005315       
  6  46800.0000000              0.0004524        
  7  10650.0000000              0.0023450        
  8   3018.0000000              0.0097880        
  9    986.8000000              0.0341400        
 10    357.4000000              0.1002000        
 11    139.6000000              0.2344000        
 12     57.6300000              0.3824000        
 13     24.6000000              0.3180000        
 14     10.1200000              0.0709100        
 15      4.2830000             -0.0019660        
 16      1.8050000              0.0023930        
 17      0.6158000             -0.0012920        
S   17
  1 620257056.0000000          -0.1231D-08       
  2 92919431.0000000           -0.9196D-08       
  3 13920068.0000000           -0.1279D-06       
  4 2085336.0000000            -0.1103D-05       
  5 312400.0000000             -0.00001442       
  6  46800.0000000             -0.0001227        
  7  10650.0000000             -0.0006379        
  8   3018.0000000             -0.0026740        
  9    986.8000000             -0.0094870        
 10    357.4000000             -0.0289200        
 11    139.6000000             -0.0744300        
 12     57.6300000             -0.1498000        
 13     24.6000000             -0.1891000        
 14     10.1200000              0.0357400        
 15      4.2830000              0.5286000        
 16      1.8050000              0.5179000        
 17      0.6158000              0.0653700        
S   1
  1     24.6000000              1.0000000        
S   1
  1     10.1200000              1.0000000        
S   1
  1      4.2830000              1.0000000        
S   1
  1      1.8050000              1.0000000        
S   1
  1      0.6158000              1.0000000        
S   1
  1      0.2782000              1.0000000        
S   1
  1      0.1055000              1.0000000        
S   1
  1      0.0409000              1.0000000        
P   7
  1    504.9000000              0.0023360        
  2    119.4000000              0.0185200        
  3     37.9600000              0.0849300        
  4     13.9500000              0.2443000        
  5      5.4570000              0.4227000        
  6      2.1770000              0.3679000        
  7      0.8010000              0.0795400        
P   7
  1    504.9000000             -0.0004061        
  2    119.4000000             -0.0032790        
  3     37.9600000             -0.0150600        
  4     13.9500000             -0.0453600        
  5      5.4570000             -0.0787100        
  6      2.1770000             -0.0796500        
  7      0.8010000              0.1116000        
P   1
  1      2.1770000              1.0000000        
P   1
  1      0.8010000              1.0000000        
P   1
  1      0.2877000              1.0000000        
P   1
  1      0.0971400              1.0000000        
P   1
  1      0.0307000              1.0000000        
D   1
  1     17.9000000              1.0000000        
D   1
  1      5.9400000              1.0000000        
D   1
  1      1.9700000              1.0000000        
D   1
  1      0.2160000              1.0000000        
D   1
  1      0.6520000              1.0000000        
D   1
  1      0.0775000              1.0000000        
F   1
  1      0.4520000              1.0000000        


name: aug-cc-pVTZ-J
elt: S
data:
SULFUR
S   17
  1 742396769.0000000           0.4264D-08       
  2 111230523.0000000           0.3185D-07       
  3 16665252.0000000            0.4429D-06       
  4 2496892.0000000             0.3819D-05       
  5 374100.0000000              0.00004994       
  6  56050.0000000              0.0004247        
  7  12760.0000000              0.0022030        
  8   3615.0000000              0.0091970        
  9   1183.0000000              0.0321100        
 10    428.8000000              0.0946800        
 11    167.8000000              0.2236000        
 12     69.4700000              0.3744000        
 13     29.8400000              0.3291000        
 14     12.7200000              0.0847700        
 15      5.2440000              0.0003640        
 16      2.2190000              0.0017730        
 17      0.7767000             -0.0008605        
S   17
  1 742396769.0000000          -0.1178D-08       
  2 111230523.0000000          -0.8783D-08       
  3 16665252.0000000           -0.1224D-06       
  4 2496892.0000000            -0.1053D-05       
  5 374100.0000000             -0.00001380       
  6  56050.0000000             -0.0001172        
  7  12760.0000000             -0.0006101        
  8   3615.0000000             -0.0025540        
  9   1183.0000000             -0.0090800        
 10    428.8000000             -0.0277000        
 11    167.8000000             -0.0719500        
 12     69.4700000             -0.1464000        
 13     29.8400000             -0.1949000        
 14     12.7200000              0.0077880        
 15      5.2440000              0.5167000        
 16      2.2190000              0.5411000        
 17      0.7767000              0.0718800        
S   1
  1     29.8400000              1.0000000        
S   1
  1     12.7200000              1.0000000        
S   1
  1      5.2440000              1.0000000        
S   1
  1      2.2190000              1.0000000        
S   1
  1      0.7767000              1.0000000        
S   1
  1      0.3490000              1.0000000        
S   1
  1      0.1322000              1.0000000        
S   1
  1      0.0497000              1.0000000        
P   7
  1    574.4000000              0.0024260        
  2    135.8000000              0.0193000        
  3     43.1900000              0.0886900        
  4     15.8700000              0.2550000        
  5      6.2080000              0.4348000        
  6      2.4830000              0.3543000        
  7      0.8688000              0.0613400        
P   7
  1    574.4000000             -0.0005919        
  2    135.8000000             -0.0047070        
  3     43.1900000             -0.0222200        
  4     15.8700000             -0.0652500        
  5      6.2080000             -0.1186000        
  6      2.4830000             -0.0913400        
  7      0.8688000              0.2150000        
P   1
  1      2.4830000              1.0000000        
P   1
  1      0.8688000              1.0000000        
P   1
  1      0.3229000              1.0000000        
P   1
  1      0.1098000              1.0000000        
P   1
  1      0.0351000              1.0000000        
D   1
  1     23.1142000              1.0000000        
D   1
  1      7.5918000              1.0000000        
D   1
  1      2.4935000              1.0000000        
D   1
  1      0.2690000              1.0000000        
D   1
  1      0.8190000              1.0000000        
D   1
  1      0.1010000              1.0000000        
F   1
  1      0.5570000              1.0000000        


name: aug-cc-pVTZ-J
elt: Cl
data:
CHLORINE
S   17
  1 905429579.3900000           0.3875D-08       
  2 135645698.6600000           0.2898D-07       
  3 20321575.5090000            0.4026D-06       
  4 3044449.1439000             0.3474D-05       
  5 456100.0000000              0.00004541       
  6  68330.00000000             0.0003865        
  7  15550.00000000             0.0020050        
  8   4405.00000000             0.0083900        
  9   1439.00000000             0.0294600        
 10    520.40000000             0.0878400        
 11    203.10000000             0.2115000        
 12     83.96000000             0.3654000        
 13     36.20000000             0.3409000        
 14     15.83000000             0.1022000        
 15      6.33400000             0.0030860        
 16      2.69400000             0.0011100        
 17      0.97680000            -0.0004728        
S   17
  1 905429579.3900000           0.1087D-08       
  2 135645698.6600000           0.8107D-08       
  3 20321575.5090000            0.1130D-06       
  4 3044449.1439000             0.9724D-06       
  5 456100.0000000              0.00001274       
  6  68330.00000000             0.0001082        
  7  15550.00000000             0.0005639        
  8   4405.00000000             0.0023620        
  9   1439.00000000             0.0084550        
 10    520.40000000             0.0259600        
 11    203.10000000             0.0686100        
 12     83.96000000             0.1419000        
 13     36.20000000             0.1992000        
 14     15.83000000             0.0198100        
 15      6.33400000            -0.4999000        
 16      2.69400000            -0.5629000        
 17      0.97680000            -0.0810100        
S   1
  1     36.20000000             1.0000000        
S   1
  1     15.83000000             1.0000000        
S   1
  1      6.33400000             1.0000000        
S   1
  1      2.69400000             1.0000000        
S   1
  1      0.97680000             1.0000000        
S   1
  1      0.43130000             1.0000000        
S   1
  1      0.16250000             1.0000000        
S   1
  1      0.05910000             1.0000000        
P   7
  1    663.30000000             0.0024070        
  2    156.80000000             0.0192300        
  3     49.98000000             0.0886100        
  4     18.42000000             0.2563000        
  5      7.24000000             0.4375000        
  6      2.92200000             0.3500000        
  7      1.02200000             0.0581300        
P   7
  1    663.30000000            -0.0006343        
  2    156.80000000            -0.0050470        
  3     49.98000000            -0.0240300        
  4     18.42000000            -0.0707300        
  5      7.24000000            -0.1306000        
  6      2.92200000            -0.0914900        
  7      1.02200000             0.2533000        
P   1
  1      2.92200000             1.0000000        
P   1
  1      1.02200000             1.0000000        
P   1
  1      0.38180000             1.0000000        
P   1
  1      0.13010000             1.0000000        
P   1
  1      0.04190000             1.0000000        
D   1
  1     29.4070466440           1.0000000        
D   1
  1      9.6711510932           1.0000000        
D   1
  1      3.1805697674           1.0000000        
D   1
  1      1.0460000000           1.0000000        
D   1
  1      0.3440000000           1.0000000        
D   1
  1      0.1350000000           1.0000000        
F   1
  1      0.7060000000           1.0000000        


name: aug-cc-pVTZ-J
elt: Sc
data:
SCANDIUM
S   11
  1 5400187546.0000000          0.00000000070900 
  2 808649286.0000000           0.00000000529998 
  3 121090918.1000000           0.00000007381977 
  4 18132719.2100000            0.00000063606602 
  5 2715278.0000000             0.00000833468500 
  6 406598.4000000              0.00007095245670 
  7  92530.0400000              0.00036922113939 
  8  26207.9200000              0.00155979188397 
  9   8549.4290000              0.00564831025376 
 10   3085.9750000              0.01809794584000 
 11   1203.1720000              0.05161657082748 
S   11
  1 5400187546.0000000         -0.00000000020591 
  2 808649286.0000000          -0.00000000155034 
  3 121090918.1000000          -0.00000002139589 
  4 18132719.2100000           -0.00000018575493 
  5 2715278.0000000            -0.00000241754592 
  6 406598.4000000             -0.00002071794196 
  7  92530.0400000             -0.00010691234645 
  8  26207.9200000             -0.00045749963439 
  9   8549.4290000             -0.00163870379031 
 10   3085.9750000             -0.00539925531028 
 11   1203.1720000             -0.01541275697786 
S   11
  1 5400187546.0000000         -0.00000000007359 
  2 808649286.0000000          -0.00000000055492 
  3 121090918.1000000          -0.00000000770816 
  4 18132719.2100000           -0.00000006656606 
  5 2715278.0000000            -0.00000087053902 
  6 406598.4000000             -0.00000742569902 
  7  92530.0400000             -0.00003856133916 
  8  26207.9200000             -0.00016367985385 
  9   8549.4290000             -0.00059264348450 
 10   3085.9750000             -0.00192995323796 
 11   1203.1720000             -0.00560919085363 
S   1
  1    498.4869000              1.0000000        
S   1
  1    216.7360000              1.0000000        
S   1
  1     97.8747600              1.0000000        
S   1
  1     45.2043300              1.0000000        
S   1
  1     20.2118700              1.0000000        
S   1
  1      9.5747510              1.0000000        
S   1
  1      4.5403460              1.0000000        
S   1
  1      1.9956870              1.0000000        
S   1
  1      0.9422150              1.0000000        
S   1
  1      0.4178450              1.0000000        
S   1
  1      0.0957610              1.0000000        
S   1
  1      0.0513510              1.0000000        
S   1
  1      0.0238780              1.0000000        
S   1
  1      1.110000E-02           1.0000000        
P   10
  1  44742.9760600             -0.00000299236038 
  2  10592.1900000             -0.00003930428147 
  3   2507.5330000             -0.00041562122224 
  4    814.4571000             -0.00216714393728 
  5    311.5195000             -0.01030820636545 
  6    131.9617000             -0.03443645148482 
  7     59.9871800             -0.09670511787959 
  8     28.6625000             -0.20864444532851 
  9     14.1085100             -0.32331437626300 
 10      7.1037060             -0.32315817617108 
P   10
  1  44742.9760600              0.00000096312900 
  2  10592.1900000              0.00001428445600 
  3   2507.5330000              0.00014059133400 
  4    814.4571000              0.00078221761600 
  5    311.5195000              0.00352654822200 
  6    131.9617000              0.01258733274800 
  7     59.9871800              0.03436618681300 
  8     28.6625000              0.08168069948200 
  9     14.1085100              0.12296776037400 
 10      7.1037060              0.13503413212000 
P   1
  1      3.6092000              1.0000000        
P   1
  1      1.7760700              1.0000000        
P   1
  1      0.8547600              1.0000000        
P   1
  1      0.4022390              1.0000000        
P   1
  1      0.1546650              1.0000000        
P   1
  1      0.0649450              1.0000000        
P   1
  1      0.0263590              1.0000000        
P   1
  1      1.066000E-02           1.0000000        
D   4
  1    173.104303800            0.00013624376199 
  2     50.5138000              0.00207238024124 
  3     14.7405000              0.01508037162950 
  4      5.1950000              0.05103084091121 
D   1
  1      2.0284600              1.0000000        
D   1
  1      0.8040860              1.0000000        
D   1
  1      0.3076890              1.0000000        
D   1
  1      0.1113920              1.0000000        
D   1
  1      0.0373520              1.0000000        
D   1
  1      1.244000E-02           1.0000000        
F   1
  1      0.7267000              1.0000000        
F   1
  1      0.1665000              1.0000000        
F   1
  1      4.063000E-02           1.0000000        
G   1
  1      0.4187000              1.0000000        
G   1
  1      9.473000E-02           1.0000000        


name: aug-cc-pVTZ-J
elt: Zn
data:
ZINC
S   11
  1 11574614877.0000000         0.00000000067200 
  2 1733249366.0000000          0.00000000501497 
  3 259546723.4000000           0.00000006978853 
  4 38866018.3300000            0.00000060208893 
  5 5820021.0000000             0.00000788160375 
  6 871523.4000000              0.00006714949829 
  7 198335.0000000              0.00034922814735 
  8  56176.3100000              0.00147617575885 
  9  18325.8200000              0.00534572508427 
 10   6614.9550000              0.01715352583791 
 11   2579.1990000              0.04906619036399 
S   11
  1 11574614877.0000000         0.00000000020595 
  2 1733249366.0000000          0.00000000154459 
  3 259546723.4000000           0.00000002141834 
  4 38866018.3300000            0.00000018536804 
  5 5820021.0000000             0.00000241961888 
  6 871523.4000000              0.00002067362721 
  7 198335.0000000              0.00010716549103 
  8  56176.3100000              0.00045577529834 
  9  18325.8200000              0.00164642180291 
 10   6614.9550000              0.00537598382880 
 11   2579.1990000              0.01558767662698 
S   11
  1 11574614877.0000000         0.00000000007876 
  2 1733249366.0000000          0.00000000058920 
  3 259546723.4000000           0.00000000815503 
  4 38866018.3300000            0.00000007064670 
  5 5820021.0000000             0.00000092141196 
  6 871523.4000000              0.00000787896838 
  7 198335.0000000              0.00004080118216 
  8  56176.3100000              0.00017379505678 
  9  18325.8200000              0.00062699164153 
 10   6614.9550000              0.00205417076394 
 11   2579.1990000              0.00595692572047 
S   1
  1   1068.8490000              1.0000000        
S   1
  1    465.1045000              1.0000000        
S   1
  1    210.4130000              1.0000000        
S   1
  1     97.6162900              1.0000000        
S   1
  1     44.3802000              1.0000000        
S   1
  1     21.4230800              1.0000000        
S   1
  1     10.3089100              1.0000000        
S   1
  1      4.5536450              1.0000000        
S   1
  1      2.1328210              1.0000000        
S   1
  1      0.9296970              1.0000000        
S   1
  1      0.1921470              1.0000000        
S   1
  1      0.0875950              1.0000000        
S   1
  1      0.0377020              1.0000000        
S   1
  1      0.0162300              1.0000000        
P   10
  1 103131.0740000             -0.00000259694362 
  2  24411.9800000             -0.00003686144924 
  3   5778.5180000             -0.00037212854657 
  4   1876.8620000             -0.00203724864530 
  5    718.2361000             -0.00940495342158 
  6    304.8327000             -0.03296907722518 
  7    139.0453000             -0.09375558832344 
  8     66.8041700             -0.21054204461428 
  9     33.2069900             -0.33301209409800 
 10     16.9281600             -0.32788969572644 
P   10
  1 103131.0740000             -0.00000095694776 
  2  24411.9800000             -0.00001410082854 
  3   5778.5180000             -0.00013940834618 
  4   1876.8620000             -0.00077975166089 
  5    718.2361000             -0.00356170430766 
  6    304.8327000             -0.01284261833688 
  7    139.0453000             -0.03702551317496 
  8     66.8041700             -0.08874765382251 
  9     33.2069900             -0.14263379073192 
 10     16.9281600             -0.14677814456884 
P   1
  1      8.6962290              1.0000000        
P   1
  1      4.3505100              1.0000000        
P   1
  1      2.1165230              1.0000000        
P   1
  1      0.9953870              1.0000000        
P   1
  1      0.3781120              1.0000000        
P   1
  1      0.1345790              1.0000000        
P   1
  1      0.0462820              1.0000000        
P   1
  1      0.0159200              1.0000000        
D   4
  1    688.019028100           -0.00014238668156 
  2    205.6177000             -0.00214833128175 
  3     61.4498100             -0.01938488341524 
  4     23.0568900             -0.07712220891192 
D   1
  1      9.5777390              1.0000000        
D   1
  1      4.1337340              1.0000000        
D   1
  1      1.7475180              1.0000000        
D   1
  1      0.6995600              1.0000000        
D   1
  1      0.2516080              1.0000000        
D   1
  1      0.0904900              1.0000000        
F   1
  1      5.7922000              1.0000000        
F   1
  1      1.4851000              1.0000000        
F   1
  1      0.5486100              1.0000000        
G   1
  1      4.1144000              1.0000000        
G   1
  1      1.8293300              1.0000000        


name: aug-cc-pVTZ-J
elt: Se
data:
SELENIUM
S   14
  1 426498512.2000000           0.5545D-07       
  2 63865962.5400000            0.4397D-06       
  3 9563600.0000000             0.5798D-05       
  4 1432100.0000000             0.00004938       
  5 325910.0000000              0.0002568        
  6  92312.0000000              0.0010860        
  7  30116.0000000              0.0039390        
  8  10872.0000000              0.0127000        
  9   4240.1000000              0.0367100        
 10   1758.4000000              0.0938600        
 11    766.5900000              0.2017000        
 12    348.4300000              0.3280000        
 13    164.0300000              0.3238000        
 14     79.1420000              0.1352000        
S   14
  1 426498512.2000000          -0.1736D-07       
  2 63865962.5400000           -0.1375D-06       
  3 9563600.0000000            -0.1815D-05       
  4 1432100.0000000            -0.00001544       
  5 325910.0000000             -0.00008046       
  6  92312.0000000             -0.0003401        
  7  30116.0000000             -0.0012390        
  8  10872.0000000             -0.0040170        
  9   4240.1000000             -0.0118600        
 10   1758.4000000             -0.0315300        
 11    766.5900000             -0.0746400        
 12    348.4300000             -0.1452000        
 13    164.0300000             -0.2038000        
 14     79.1420000             -0.0788700        
S   14
  1 426498512.2000000           0.6831D-08       
  2 63865962.5400000            0.5409D-07       
  3 9563600.0000000             0.7142D-06       
  4 1432100.0000000             0.6075D-05       
  5 325910.0000000              0.00003166       
  6  92312.0000000              0.0001337        
  7  30116.0000000              0.0004881        
  8  10872.0000000              0.0015810        
  9   4240.1000000              0.0046900        
 10   1758.4000000              0.0125000        
 11    766.5900000              0.0300200        
 12    348.4300000              0.0597200        
 13    164.0300000              0.0884100        
 14     79.1420000              0.0364500        
S   1
  1     35.5240000              1.0000000        
S   1
  1     17.30500000             1.0000000        
S   1
  1      8.3784000              1.0000000        
S   1
  1      3.7405000              1.0000000        
S   1
  1      1.6890000              1.0000000        
S   1
  1      0.5092700              1.0000000        
S   1
  1      0.2552000              1.0000000        
S   1
  1      0.1065100              1.0000000        
S   1
  1      0.0392010              1.0000000        
P   13
  1   8004.30000000             0.00045050       
  2   1896.90000000             0.00390490       
  3    614.71000000             0.02109010       
  4    233.50000000             0.08129200       
  5     97.85600000             0.22178410       
  6     43.51400000             0.39072700       
  7     20.06300000             0.35597140       
  8      9.11270000             0.10732720       
  9      4.10630000             0.00369850       
 10      1.79490000             0.00180320       
 11      0.62432000            -0.00045010       
 12      0.24615000             0.00022080       
 13      0.08891700            -0.00007220       
P   13
  1   8004.30000000            -0.00017830       
  2   1896.90000000            -0.00155540       
  3    614.71000000            -0.00847270       
  4    233.50000000            -0.03362450       
  5     97.85600000            -0.09582670       
  6     43.51400000            -0.18139070       
  7     20.06300000            -0.15031520       
  8      9.11270000             0.19482630       
  9      4.10630000             0.54155540       
 10      1.79490000             0.38372990       
 11      0.62432000             0.04442320       
 12      0.24615000            -0.00501320       
 13      0.08891700             0.00168790       
P   13
  1   8004.30000000             0.00004300       
  2   1896.90000000             0.00037700       
  3    614.71000000             0.00204650       
  4    233.50000000             0.00818990       
  5     97.85600000             0.02333560       
  6     43.51400000             0.04498130       
  7     20.06300000             0.03574750       
  8      9.11270000            -0.05868660       
  9      4.10630000            -0.17095730       
 10      1.79490000            -0.12935830       
 11      0.62432000             0.26470630       
 12      0.24615000             0.57780690       
 13      0.08891700             0.32755080       
P   1
  1      9.11270000             1.0000000        
P   1
  1      4.10630000             1.0000000        
P   1
  1      1.79490000             1.0000000        
P   1
  1      0.62432000             1.0000000        
P   1
  1      0.08891700             1.0000000        
P   1
  1      0.03025100             1.0000000        
D   8
  1    361.85000000             0.00156550       
  2    108.55000000             0.01332620       
  3     41.43300000             0.06015270       
  4     17.57900000             0.17402930       
  5      7.86270000             0.31956900       
  6      3.51800000             0.38120290       
  7      1.53480000             0.27460860       
  8      0.60813000             0.07825510       
D   1
  1      3.51800000             1.0000000        
D   1
  1      1.53480000             1.0000000        
D   1
  1      0.60813000             1.0000000        
D   1
  1      0.22200000             1.0000000        
D   1
  1      0.08370000             1.0000000        
F   1
  1      0.46200000             1.0000000        
F   1
  1      0.18800000             1.0000000        


name: aug-cc-pVTZ-J
elt: H
description:
Modifications of the aug-cc-pVTZ basis sets for the calculation of indirect nuclear spin-spin coupling constants (SSCC)

data:
HYDROGEN
S   8
  1  66145.0000000              0.4137D-06       
  2   9950.0000000              0.3097D-05       
  3   1496.0000000              0.00004256       
  4    225.0000000              0.0003665        
  5     33.8700000              0.0047090        
  6      5.0950000              0.0374500        
  7      1.1590000              0.1536000        
  8      0.3258000              0.2868000        
S   1
  1      5.0950000              1.0000000        
S   1
  1      1.1590000              1.0000000        
S   1
  1      0.3258000              1.0000000        
S   1
  1      0.1027000              1.0000000        
S   1
  1      0.0252600              1.0000000        
P   1
  1      1.4070000              1.0000000        
P   1
  1      0.3880000              1.0000000        
P   1
  1      0.1020000              1.0000000        
D   1
  1      1.0570000              1.0000000        


name: aug-cc-pVTZ-J
elt: S
data:
SULFUR
S   17
  1 742396769.0000000           0.4264D-08       
  2 111230523.0000000           0.3185D-07       
  3 16665252.0000000            0.4429D-06       
  4 2496892.0000000             0.3819D-05       
  5 374100.0000000              0.00004994       
  6  56050.0000000              0.0004247        
  7  12760.0000000              0.0022030        
  8   3615.0000000              0.0091970        
  9   1183.0000000              0.0321100        
 10    428.8000000              0.0946800        
 11    167.8000000              0.2236000        
 12     69.4700000              0.3744000        
 13     29.8400000              0.3291000        
 14     12.7200000              0.0847700        
 15      5.2440000              0.0003640        
 16      2.2190000              0.0017730        
 17      0.7767000             -0.0008605        
S   17
  1 742396769.0000000          -0.1178D-08       
  2 111230523.0000000          -0.8783D-08       
  3 16665252.0000000           -0.1224D-06       
  4 2496892.0000000            -0.1053D-05       
  5 374100.0000000             -0.00001380       
  6  56050.0000000             -0.0001172        
  7  12760.0000000             -0.0006101        
  8   3615.0000000             -0.0025540        
  9   1183.0000000             -0.0090800        
 10    428.8000000             -0.0277000        
 11    167.8000000             -0.0719500        
 12     69.4700000             -0.1464000        
 13     29.8400000             -0.1949000        
 14     12.7200000              0.0077880        
 15      5.2440000              0.5167000        
 16      2.2190000              0.5411000        
 17      0.7767000              0.0718800        
S   1
  1     29.8400000              1.0000000        
S   1
  1     12.7200000              1.0000000        
S   1
  1      5.2440000              1.0000000        
S   1
  1      2.2190000              1.0000000        
S   1
  1      0.7767000              1.0000000        
S   1
  1      0.3490000              1.0000000        
S   1
  1      0.1322000              1.0000000        
S   1
  1      0.0497000              1.0000000        
P   7
  1    574.4000000              0.0024260        
  2    135.8000000              0.0193000        
  3     43.1900000              0.0886900        
  4     15.8700000              0.2550000        
  5      6.2080000              0.4348000        
  6      2.4830000              0.3543000        
  7      0.8688000              0.0613400        
P   7
  1    574.4000000             -0.0005919        
  2    135.8000000             -0.0047070        
  3     43.1900000             -0.0222200        
  4     15.8700000             -0.0652500        
  5      6.2080000             -0.1186000        
  6      2.4830000             -0.0913400        
  7      0.8688000              0.2150000        
P   1
  1      2.4830000              1.0000000        
P   1
  1      0.8688000              1.0000000        
P   1
  1      0.3229000              1.0000000        
P   1
  1      0.1098000              1.0000000        
P   1
  1      0.0351000              1.0000000        
D   1
  1     23.1142000              1.0000000        
D   1
  1      7.5918000              1.0000000        
D   1
  1      2.4935000              1.0000000        
D   1
  1      0.2690000              1.0000000        
D   1
  1      0.8190000              1.0000000        
D   1
  1      0.1010000              1.0000000        
F   1
  1      0.5570000              1.0000000        


name: aug-cc-pVTZ-J
description: N/A
elt: B
data:
BORON
S   13
  1 10813498.0000000            0.4393D-07       
  2 1621926.0000000             0.3292D-06       
  3 243274.0000000              0.4549D-05       
  4  36488.0000000              0.00003932       
  5   5473.0000000              0.0005115        
  6    820.9000000              0.0043260        
  7    186.8000000              0.0218900        
  8     52.8300000              0.0844200        
  9     17.0800000              0.2383000        
 10      5.9990000              0.4341000        
 11      2.2080000              0.3410000        
 12      0.5879000              0.0426300        
 13      0.2415000             -0.0180200        
S   1
  1     52.8300000              1.0000000        
S   1
  1     17.0800000              1.0000000        
S   1
  1      5.9990000              1.0000000        
S   1
  1      2.2080000              1.0000000        
S   1
  1      0.5879000              1.0000000        
S   1
  1      0.2415000              1.0000000        
S   1
  1      0.0861000              1.0000000        
S   1
  1      0.0291400              1.0000000        
P   5
  1     12.0500000              0.0079610        
  2      2.6130000              0.0449300        
  3      0.7475000              0.1578000        
  4      0.2385000              0.2292000        
  5      0.0769800              0.35368000       
P   1
  1      0.7475000              1.0000000        
P   1
  1      0.2385000              1.0000000        
P   1
  1      0.0769800              1.0000000        
P   1
  1      0.0209600              1.0000000        
D   1
  1      0.6610000              1.0000000        
D   1
  1      0.1990000              1.0000000        
D   1
  1      0.0604000              1.0000000        
F   1
  1      0.4900000              1.0000000        


name: aug-cc-pVTZ-NR
description: nonrelativistic, all-electron aug-cc-pVTZ basis set for Sc
elt: Sc
data:
SCANDIUM
S   19
  1      2.715278E+06           8.147221E-06     
  2      4.065984E+05           6.334788E-05     
  3      9.253004E+04           3.330384E-04     
  4      2.620792E+04           1.404055E-03     
  5      8.549429E+03           5.081725E-03     
  6      3.085975E+03           1.626926E-02     
  7      1.203172E+03           4.624577E-02     
  8      4.984869E+02           1.137223E-01     
  9      2.167360E+02           2.257636E-01     
 10      9.787476E+01           3.106700E-01     
 11      4.520433E+01           2.191906E-01     
 12      2.021187E+01           7.215879E-02     
 13      9.574751E+00           1.187030E-01     
 14      4.540346E+00           1.220532E-01     
 15      1.995687E+00           2.136795E-02     
 16      9.422150E-01          -5.357246E-04     
 17      4.178450E-01           2.435774E-04     
 18      9.576100E-02          -8.796617E-05     
 19      5.135100E-02           7.878246E-05     
S   19
  1      2.715278E+06          -4.722109E-06     
  2      4.065984E+05          -3.671829E-05     
  3      9.253004E+04          -1.930883E-04     
  4      2.620792E+04          -8.146870E-04     
  5      8.549429E+03          -2.955526E-03     
  6      3.085975E+03          -9.520035E-03     
  7      1.203172E+03          -2.746858E-02     
  8      4.984869E+02          -6.991528E-02     
  9      2.167360E+02          -1.499251E-01     
 10      9.787476E+01          -2.459153E-01     
 11      4.520433E+01          -2.401293E-01     
 12      2.021187E+01           3.567987E-02     
 13      9.574751E+00           4.915023E-01     
 14      4.540346E+00           4.911381E-01     
 15      1.995687E+00           9.120633E-02     
 16      9.422150E-01          -5.356723E-03     
 17      4.178450E-01           8.812836E-04     
 18      9.576100E-02          -7.605536E-04     
 19      5.135100E-02           6.340116E-04     
S   19
  1      2.715278E+06           9.139905E-07     
  2      4.065984E+05           7.108513E-06     
  3      9.253004E+04           3.738126E-05     
  4      2.620792E+04           1.578828E-04     
  5      8.549429E+03           5.737686E-04     
  6      3.085975E+03           1.859244E-03     
  7      1.203172E+03           5.433182E-03     
  8      4.984869E+02           1.425387E-02     
  9      2.167360E+02           3.246144E-02     
 10      9.787476E+01           6.003454E-02     
 11      4.520433E+01           6.916105E-02     
 12      2.021187E+01          -2.113084E-02     
 13      9.574751E+00          -2.666832E-01     
 14      4.540346E+00          -4.367591E-01     
 15      1.995687E+00           6.498243E-02     
 16      9.422150E-01           7.009599E-01     
 17      4.178450E-01           4.515562E-01     
 18      9.576100E-02           3.011910E-02     
 19      5.135100E-02          -1.329480E-02     
S   19
  1      2.715278E+06          -2.201951E-07     
  2      4.065984E+05          -1.711419E-06     
  3      9.253004E+04          -9.008469E-06     
  4      2.620792E+04          -3.799997E-05     
  5      8.549429E+03          -1.383227E-04     
  6      3.085975E+03          -4.473692E-04     
  7      1.203172E+03          -1.310691E-03     
  8      4.984869E+02          -3.429860E-03     
  9      2.167360E+02          -7.847579E-03     
 10      9.787476E+01          -1.447189E-02     
 11      4.520433E+01          -1.690669E-02     
 12      2.021187E+01           5.396115E-03     
 13      9.574751E+00           6.671062E-02     
 14      4.540346E+00           1.178356E-01     
 15      1.995687E+00          -2.738134E-02     
 16      9.422150E-01          -2.260149E-01     
 17      4.178450E-01          -3.073539E-01     
 18      9.576100E-02           2.544054E-01     
 19      5.135100E-02           5.981590E-01     
S   19
  1      2.715278E+06          -3.757238E-07     
  2      4.065984E+05          -2.981907E-06     
  3      9.253004E+04          -1.522586E-05     
  4      2.620792E+04          -6.684686E-05     
  5      8.549429E+03          -2.313129E-04     
  6      3.085975E+03          -7.959729E-04     
  7      1.203172E+03          -2.161961E-03     
  8      4.984869E+02          -6.206459E-03     
  9      2.167360E+02          -1.261905E-02     
 10      9.787476E+01          -2.739459E-02     
 11      4.520433E+01          -2.336516E-02     
 12      2.021187E+01          -5.734627E-03     
 13      9.574751E+00           1.536025E-01     
 14      4.540346E+00           1.447100E-01     
 15      1.995687E+00           9.359699E-02     
 16      9.422150E-01          -8.687730E-01     
 17      4.178450E-01           2.114597E-02     
 18      9.576100E-02           2.275498E+00     
 19      5.135100E-02          -1.190770E+00     
S   19
  1      2.715278E+06          -5.962768E-07     
  2      4.065984E+05          -4.822853E-06     
  3      9.253004E+04          -2.395005E-05     
  4      2.620792E+04          -1.090335E-04     
  5      8.549429E+03          -3.601944E-04     
  6      3.085975E+03          -1.311233E-03     
  7      1.203172E+03          -3.322435E-03     
  8      4.984869E+02          -1.037520E-02     
  9      2.167360E+02          -1.892174E-02     
 10      9.787476E+01          -4.755287E-02     
 11      4.520433E+01          -2.931692E-02     
 12      2.021187E+01          -3.090088E-02     
 13      9.574751E+00           3.074597E-01     
 14      4.540346E+00           1.803100E-01     
 15      1.995687E+00           2.358178E-01     
 16      9.422150E-01          -2.388544E+00     
 17      4.178450E-01           2.329407E+00     
 18      9.576100E-02           9.918252E-01     
 19      5.135100E-02          -3.507240E+00     
S   1
  1      2.387800E-02           1.0000000        
S   1
  1      1.110000E-02           1.0000000        
P   15
  1      1.059219E+04           4.500000E-05     
  2      2.507533E+03           4.010000E-04     
  3      8.144571E+02           2.302000E-03     
  4      3.115195E+02           1.003700E-02     
  5      1.319617E+02           3.495400E-02     
  6      5.998718E+01           9.790900E-02     
  7      2.866250E+01           2.106800E-01     
  8      1.410851E+01           3.300930E-01     
  9      7.103706E+00           3.310270E-01     
 10      3.609200E+00           1.579600E-01     
 11      1.776070E+00           2.209900E-02     
 12      8.547600E-01          -1.605000E-03     
 13      4.022390E-01          -1.326000E-03     
 14      1.546650E-01          -2.800000E-04     
 15      6.494500E-02           3.400000E-05     
P   15
  1      1.059219E+04          -1.500000E-05     
  2      2.507533E+03          -1.310000E-04     
  3      8.144571E+02          -7.570000E-04     
  4      3.115195E+02          -3.318000E-03     
  5      1.319617E+02          -1.170600E-02     
  6      5.998718E+01          -3.360400E-02     
  7      2.866250E+01          -7.487900E-02     
  8      1.410851E+01          -1.225480E-01     
  9      7.103706E+00          -1.302760E-01     
 10      3.609200E+00           1.459600E-02     
 11      1.776070E+00           3.091840E-01     
 12      8.547600E-01           4.629980E-01     
 13      4.022390E-01           3.049570E-01     
 14      1.546650E-01           5.087800E-02     
 15      6.494500E-02          -4.493000E-03     
P   15
  1      1.059219E+04          -4.000000E-06     
  2      2.507533E+03          -3.200000E-05     
  3      8.144571E+02          -1.850000E-04     
  4      3.115195E+02          -8.080000E-04     
  5      1.319617E+02          -2.870000E-03     
  6      5.998718E+01          -8.207000E-03     
  7      2.866250E+01          -1.847300E-02     
  8      1.410851E+01          -3.010100E-02     
  9      7.103706E+00          -3.294300E-02     
 10      3.609200E+00           7.958000E-03     
 11      1.776070E+00           8.799300E-02     
 12      8.547600E-01           1.523770E-01     
 13      4.022390E-01           9.717000E-02     
 14      1.546650E-01          -2.569380E-01     
 15      6.494500E-02          -5.878150E-01     
P   15
  1      1.059219E+04           4.000000E-06     
  2      2.507533E+03           3.900000E-05     
  3      8.144571E+02           2.210000E-04     
  4      3.115195E+02           9.840000E-04     
  5      1.319617E+02           3.423000E-03     
  6      5.998718E+01           9.993000E-03     
  7      2.866250E+01           2.191600E-02     
  8      1.410851E+01           3.700800E-02     
  9      7.103706E+00           3.779400E-02     
 10      3.609200E+00          -4.379000E-03     
 11      1.776070E+00          -1.101640E-01     
 12      8.547600E-01          -1.610170E-01     
 13      4.022390E-01          -1.824820E-01     
 14      1.546650E-01           3.886110E-01     
 15      6.494500E-02           6.911000E-01     
P   15
  1      1.059219E+04           9.000000E-06     
  2      2.507533E+03           7.400000E-05     
  3      8.144571E+02           4.790000E-04     
  4      3.115195E+02           1.869000E-03     
  5      1.319617E+02           7.424000E-03     
  6      5.998718E+01           1.876300E-02     
  7      2.866250E+01           4.871700E-02     
  8      1.410851E+01           6.544000E-02     
  9      7.103706E+00           1.079480E-01     
 10      3.609200E+00          -5.871300E-02     
 11      1.776070E+00          -1.703060E-01     
 12      8.547600E-01          -7.549770E-01     
 13      4.022390E-01           6.201170E-01     
 14      1.546650E-01           1.167548E+00     
 15      6.494500E-02          -1.009531E+00     
P   1
  1      2.635900E-02           1.0000000        
P   1
  1      1.066000E-02           1.0000000        
D   7
  1      5.051380E+01           4.266000E-03     
  2      1.474050E+01           2.770800E-02     
  3      5.195000E+00           1.000010E-01     
  4      2.028460E+00           2.315810E-01     
  5      8.040860E-01           3.460330E-01     
  6      3.076890E-01           3.733740E-01     
  7      1.113920E-01           2.642880E-01     
D   7
  1      5.051380E+01          -4.389000E-03     
  2      1.474050E+01          -2.836300E-02     
  3      5.195000E+00          -1.051370E-01     
  4      2.028460E+00          -2.348540E-01     
  5      8.040860E-01          -3.246090E-01     
  6      3.076890E-01          -6.428900E-02     
  7      1.113920E-01           6.017490E-01     
D   7
  1      5.051380E+01           5.859000E-03     
  2      1.474050E+01           3.732300E-02     
  3      5.195000E+00           1.419240E-01     
  4      2.028460E+00           3.068960E-01     
  5      8.040860E-01           3.081890E-01     
  6      3.076890E-01          -7.607170E-01     
  7      1.113920E-01          -2.047750E-01     
D   1
  1      3.735200E-02           1.0000000        
D   1
  1      1.244000E-02           1.0000000        
F   1
  1      7.267000E-01           1.0000000        
F   1
  1      1.665000E-01           1.0000000        
F   1
  1      4.063000E-02           1.0000000        
G   1
  1      4.187000E-01           1.0000000        
G   1
  1      9.473000E-02           1.0000000        


name: aug-cc-pVTZ-NR
description: VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
elt: Sc
data:
SCANDIUM
S   19
  1 2715278.0000000             8.147221E-06     
  2 406598.4000000              6.334788E-05     
  3  92530.0400000              0.0003330384     
  4  26207.9200000              0.001404055      
  5   8549.4290000              0.005081725      
  6   3085.9750000              0.01626926       
  7   1203.1720000              0.04624577       
  8    498.4869000              0.1137223        
  9    216.7360000              0.2257636        
 10     97.8747600              0.3106700        
 11     45.2043300              0.2191906        
 12     20.2118700              0.07215879       
 13      9.5747510              0.1187030        
 14      4.5403460              0.1220532        
 15      1.9956870              0.02136795       
 16      0.9422150             -0.0005357246     
 17      0.4178450              0.0002435774     
 18      0.0957610             -8.796617E-05     
 19      0.0513510              7.878246E-05     
S   19
  1 2715278.0000000            -4.722109E-06     
  2 406598.4000000             -3.671829E-05     
  3  92530.0400000             -0.0001930883     
  4  26207.9200000             -0.000814687      
  5   8549.4290000             -0.002955526      
  6   3085.9750000             -0.009520035      
  7   1203.1720000             -0.02746858       
  8    498.4869000             -0.06991528       
  9    216.7360000             -0.1499251        
 10     97.8747600             -0.2459153        
 11     45.2043300             -0.2401293        
 12     20.2118700              0.03567987       
 13      9.5747510              0.4915023        
 14      4.5403460              0.4911381        
 15      1.9956870              0.09120633       
 16      0.9422150             -0.005356723      
 17      0.4178450              0.0008812836     
 18      0.0957610             -0.0007605536     
 19      0.0513510              0.0006340116     
S   19
  1 2715278.0000000             9.139905E-07     
  2 406598.4000000              7.108513E-06     
  3  92530.0400000              3.738126E-05     
  4  26207.9200000              0.0001578828     
  5   8549.4290000              0.0005737686     
  6   3085.9750000              0.001859244      
  7   1203.1720000              0.005433182      
  8    498.4869000              0.01425387       
  9    216.7360000              0.03246144       
 10     97.8747600              0.06003454       
 11     45.2043300              0.06916105       
 12     20.2118700             -0.02113084       
 13      9.5747510             -0.2666832        
 14      4.5403460             -0.4367591        
 15      1.9956870              0.06498243       
 16      0.9422150              0.7009599        
 17      0.4178450              0.4515562        
 18      0.0957610              0.0301191        
 19      0.0513510             -0.0132948        
S   19
  1 2715278.0000000            -2.201951E-07     
  2 406598.4000000             -1.711419E-06     
  3  92530.0400000             -9.008469E-06     
  4  26207.9200000             -3.799997E-05     
  5   8549.4290000             -0.0001383227     
  6   3085.9750000             -0.0004473692     
  7   1203.1720000             -0.001310691      
  8    498.4869000             -0.00342986       
  9    216.7360000             -0.007847579      
 10     97.8747600             -0.01447189       
 11     45.2043300             -0.01690669       
 12     20.2118700              0.005396115      
 13      9.5747510              0.06671062       
 14      4.5403460              0.1178356        
 15      1.9956870             -0.02738134       
 16      0.9422150             -0.2260149        
 17      0.4178450             -0.3073539        
 18      0.0957610              0.2544054        
 19      0.0513510              0.5981590        
S   19
  1 2715278.0000000            -3.757238E-07     
  2 406598.4000000             -2.981907E-06     
  3  92530.0400000             -1.522586E-05     
  4  26207.9200000             -6.684686E-05     
  5   8549.4290000             -0.0002313129     
  6   3085.9750000             -0.0007959729     
  7   1203.1720000             -0.002161961      
  8    498.4869000             -0.006206459      
  9    216.7360000             -0.01261905       
 10     97.8747600             -0.02739459       
 11     45.2043300             -0.02336516       
 12     20.2118700             -0.005734627      
 13      9.5747510              0.1536025        
 14      4.5403460              0.1447100        
 15      1.9956870              0.09359699       
 16      0.9422150             -0.8687730        
 17      0.4178450              0.02114597       
 18      0.0957610              2.2754980        
 19      0.0513510             -1.1907700        
S   19
  1 2715278.0000000            -5.962768E-07     
  2 406598.4000000             -4.822853E-06     
  3  92530.0400000             -2.395005E-05     
  4  26207.9200000             -0.0001090335     
  5   8549.4290000             -0.0003601944     
  6   3085.9750000             -0.001311233      
  7   1203.1720000             -0.003322435      
  8    498.4869000             -0.0103752        
  9    216.7360000             -0.01892174       
 10     97.8747600             -0.04755287       
 11     45.2043300             -0.02931692       
 12     20.2118700             -0.03090088       
 13      9.5747510              0.3074597        
 14      4.5403460              0.1803100        
 15      1.9956870              0.2358178        
 16      0.9422150             -2.3885440        
 17      0.4178450              2.3294070        
 18      0.0957610              0.9918252        
 19      0.0513510             -3.5072400        
S   1
  1      0.0238780              1.0000000        
S   1
  1      1.110000E-02           1.0000000        
P   15
  1  10592.1900000              0.0000450        
  2   2507.5330000              0.0004010        
  3    814.4571000              0.0023020        
  4    311.5195000              0.0100370        
  5    131.9617000              0.0349540        
  6     59.9871800              0.0979090        
  7     28.6625000              0.2106800        
  8     14.1085100              0.3300930        
  9      7.1037060              0.3310270        
 10      3.6092000              0.1579600        
 11      1.7760700              0.0220990        
 12      0.8547600             -0.0016050        
 13      0.4022390             -0.0013260        
 14      0.1546650             -0.0002800        
 15      0.0649450              0.0000340        
P   15
  1  10592.1900000             -0.0000150        
  2   2507.5330000             -0.0001310        
  3    814.4571000             -0.0007570        
  4    311.5195000             -0.0033180        
  5    131.9617000             -0.0117060        
  6     59.9871800             -0.0336040        
  7     28.6625000             -0.0748790        
  8     14.1085100             -0.1225480        
  9      7.1037060             -0.1302760        
 10      3.6092000              0.0145960        
 11      1.7760700              0.3091840        
 12      0.8547600              0.4629980        
 13      0.4022390              0.3049570        
 14      0.1546650              0.0508780        
 15      0.0649450             -0.0044930        
P   15
  1  10592.1900000             -0.0000040        
  2   2507.5330000             -0.0000320        
  3    814.4571000             -0.0001850        
  4    311.5195000             -0.0008080        
  5    131.9617000             -0.0028700        
  6     59.9871800             -0.0082070        
  7     28.6625000             -0.0184730        
  8     14.1085100             -0.0301010        
  9      7.1037060             -0.0329430        
 10      3.6092000              0.0079580        
 11      1.7760700              0.0879930        
 12      0.8547600              0.1523770        
 13      0.4022390              0.0971700        
 14      0.1546650             -0.2569380        
 15      0.0649450             -0.5878150        
P   15
  1  10592.1900000              0.0000040        
  2   2507.5330000              0.0000390        
  3    814.4571000              0.0002210        
  4    311.5195000              0.0009840        
  5    131.9617000              0.0034230        
  6     59.9871800              0.0099930        
  7     28.6625000              0.0219160        
  8     14.1085100              0.0370080        
  9      7.1037060              0.0377940        
 10      3.6092000             -0.0043790        
 11      1.7760700             -0.1101640        
 12      0.8547600             -0.1610170        
 13      0.4022390             -0.1824820        
 14      0.1546650              0.3886110        
 15      0.0649450              0.6911000        
P   15
  1  10592.1900000              0.0000090        
  2   2507.5330000              0.0000740        
  3    814.4571000              0.0004790        
  4    311.5195000              0.0018690        
  5    131.9617000              0.0074240        
  6     59.9871800              0.0187630        
  7     28.6625000              0.0487170        
  8     14.1085100              0.0654400        
  9      7.1037060              0.1079480        
 10      3.6092000             -0.0587130        
 11      1.7760700             -0.1703060        
 12      0.8547600             -0.7549770        
 13      0.4022390              0.6201170        
 14      0.1546650              1.1675480        
 15      0.0649450             -1.0095310        
P   1
  1      0.0263590              1.0000000        
P   1
  1      1.066000E-02           1.0000000        
D   7
  1     50.5138000              0.0042660        
  2     14.7405000              0.0277080        
  3      5.1950000              0.1000010        
  4      2.0284600              0.2315810        
  5      0.8040860              0.3460330        
  6      0.3076890              0.3733740        
  7      0.1113920              0.2642880        
D   7
  1     50.5138000             -0.0043890        
  2     14.7405000             -0.0283630        
  3      5.1950000             -0.1051370        
  4      2.0284600             -0.2348540        
  5      0.8040860             -0.3246090        
  6      0.3076890             -0.0642890        
  7      0.1113920              0.6017490        
D   7
  1     50.5138000              0.0058590        
  2     14.7405000              0.0373230        
  3      5.1950000              0.1419240        
  4      2.0284600              0.3068960        
  5      0.8040860              0.3081890        
  6      0.3076890             -0.7607170        
  7      0.1113920             -0.2047750        
D   1
  1      0.0373520              1.0000000        
D   1
  1      1.244000E-02           1.0000000        
F   1
  1      0.7267000              1.0000000        
F   1
  1      0.1665000              1.0000000        
F   1
  1      4.063000E-02           1.0000000        
G   1
  1      0.4187000              1.0000000        
G   1
  1      9.473000E-02           1.0000000        


name: aug-cc-pVTZ-NR
description: VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
elt: Cr
data:
CHROMIUM
S   19
  1 61771940.0000000            4.128667E-06     
  2 924929.5000000              3.210767E-05     
  3 210486.5000000              0.0001688416     
  4  59620.0500000              0.000712852      
  5  19450.7600000              0.002589325      
  6   7022.0560000              0.00837735       
  7   2738.7630000              0.02441725       
  8   1135.8140000              0.06365135       
  9    495.0923000              0.1427618        
 10    224.7487000              0.2541275        
 11    105.3836000              0.3009512        
 12     50.1935900              0.1766513        
 13     22.2495700              0.06936709       
 14     10.9826500              0.1179579        
 15      5.3836650              0.08916187       
 16      2.3436850              0.0110363        
 17      1.1052020             -0.0003546048     
 18      0.4878480              0.0001057311     
 19      0.0895990              1.11464E-05      
S   19
  1 61771940.0000000           -2.301772E-06     
  2 924929.5000000             -1.789536E-05     
  3 210486.5000000             -9.416174E-05     
  4  59620.0500000             -0.0003975074     
  5  19450.7600000             -0.001447025      
  6   7022.0560000             -0.004694622      
  7   2738.7630000             -0.01382387       
  8   1135.8140000             -0.03674643       
  9    495.0923000             -0.08647185       
 10    224.7487000             -0.1696735        
 11    105.3836000             -0.2507089        
 12     50.1935900             -0.1961156        
 13     22.2495700              0.1457244        
 14     10.9826500              0.5466706        
 15      5.3836650              0.3979434        
 16      2.3436850              0.05277007       
 17      1.1052020             -0.004374537      
 18      0.4878480              0.0003204035     
 19      0.0895990             -5.142077E-05     
S   19
  1 61771940.0000000            4.862957E-07     
  2 924929.5000000              3.776645E-06     
  3 210486.5000000              1.990664E-05     
  4  59620.0500000              8.389164E-05     
  5  19450.7600000              0.0003065706     
  6   7022.0560000              0.0009944107     
  7   2738.7630000              0.002961959      
  8   1135.8140000              0.007969473      
  9    495.0923000              0.01955017       
 10    224.7487000              0.04085035       
 11    105.3836000              0.06929003       
 12     50.1935900              0.06146984       
 13     22.2495700             -0.06981302       
 14     10.9826500             -0.3517597        
 15      5.3836650             -0.3828629        
 16      2.3436850              0.2676401        
 17      1.1052020              0.7175950        
 18      0.4878480              0.3020814        
 19      0.0895990              0.007749514      
S   19
  1 61771940.0000000           -1.102451E-07     
  2 924929.5000000             -8.530233E-07     
  3 210486.5000000             -4.520358E-06     
  4  59620.0500000             -1.891612E-05     
  5  19450.7600000             -6.974344E-05     
  6   7022.0560000             -0.0002237867     
  7   2738.7630000             -0.0006754503     
  8   1135.8140000             -0.001789346      
  9    495.0923000             -0.004477858      
 10    224.7487000             -0.009140144      
 11    105.3836000             -0.01610562       
 12     50.1935900             -0.0133487        
 13     22.2495700              0.01426027       
 14     10.9826500              0.0893169        
 15      5.3836650              0.08885279       
 16      2.3436850             -0.06368776       
 17      1.1052020             -0.2783262        
 18      0.4878480             -0.1830071        
 19      0.0895990              0.6790937        
S   19
  1 61771940.0000000            2.179893E-07     
  2 924929.5000000              1.61294E-06      
  3 210486.5000000              9.111842E-06     
  4  59620.0500000              3.500645E-05     
  5  19450.7600000              0.0001435315     
  6   7022.0560000              0.0004035896     
  7   2738.7630000              0.001425177      
  8   1135.8140000              0.003114009      
  9    495.0923000              0.009814449      
 10    224.7487000              0.01474698       
 11    105.3836000              0.03911512       
 12     50.1935900              0.009170888      
 13     22.2495700              0.01559878       
 14     10.9826500             -0.2816844        
 15      5.3836650             -0.006895261      
 16      2.3436850             -0.1769781        
 17      1.1052020              1.4430610        
 18      0.4878480             -1.0293180        
 19      0.0895990             -1.3076670        
S   19
  1 61771940.0000000           -3.669010E-07     
  2 924929.5000000             -2.768353E-06     
  3 210486.5000000             -1.521014E-05     
  4  59620.0500000             -6.066288E-05     
  5  19450.7600000             -0.0002374959     
  6   7022.0560000             -0.0007077071     
  7   2738.7630000             -0.002334389      
  8   1135.8140000             -0.005555062      
  9    495.0923000             -0.01585142       
 10    224.7487000             -0.02737888       
 11    105.3836000             -0.06106975       
 12     50.1935900             -0.02887227       
 13     22.2495700              0.006813714      
 14     10.9826500              0.4327670        
 15      5.3836650              0.1968410        
 16      2.3436850             -0.3764657        
 17      1.1052020             -2.0524730        
 18      0.4878480              2.9757410        
 19      0.0895990             -2.2117050        
S   1
  1      0.0334230              1.0000000        
S   1
  1      0.0124700              1.0000000        
P   15
  1  14454.2000000              0.0000440        
  2   3421.6760000              0.0003890        
  3   1111.3870000              0.0022410        
  4    425.1918000              0.0098210        
  5    180.2623000              0.0344710        
  6     82.0611700              0.0974600        
  7     39.2972600              0.2119850        
  8     19.4195900              0.3339900        
  9      9.8288990              0.3301370        
 10      5.0168100              0.1522270        
 11      2.4870910              0.0204250        
 12      1.1987800             -0.0013600        
 13      0.5586950             -0.0011950        
 14      0.2089240             -0.0001970        
 15      0.0846080              0.0000230        
P   15
  1  14454.2000000             -0.0000150        
  2   3421.6760000             -0.0001350        
  3   1111.3870000             -0.0007770        
  4    425.1918000             -0.0034270        
  5    180.2623000             -0.0121890        
  6     82.0611700             -0.0353880        
  7     39.2972600             -0.0799150        
  8     19.4195900             -0.1323350        
  9      9.8288990             -0.1354010        
 10      5.0168100              0.0320080        
 11      2.4870910              0.3338490        
 12      1.1987800              0.4617730        
 13      0.5586950              0.2812900        
 14      0.2089240              0.0418430        
 15      0.0846080             -0.0040020        
P   15
  1  14454.2000000              0.0000040        
  2   3421.6760000              0.0000320        
  3   1111.3870000              0.0001850        
  4    425.1918000              0.0008100        
  5    180.2623000              0.0029060        
  6     82.0611700              0.0083910        
  7     39.2972600              0.0191930        
  8     19.4195900              0.0315640        
  9      9.8288990              0.0334170        
 10      5.0168100             -0.0129070        
 11      2.4870910             -0.0936590        
 12      1.1987800             -0.1499770        
 13      0.5586950             -0.0672340        
 14      0.2089240              0.2707590        
 15      0.0846080              0.5758070        
P   15
  1  14454.2000000              0.0000040        
  2   3421.6760000              0.0000400        
  3   1111.3870000              0.0002290        
  4    425.1918000              0.0010190        
  5    180.2623000              0.0036020        
  6     82.0611700              0.0105500        
  7     39.2972600              0.0237020        
  8     19.4195900              0.0399880        
  9      9.8288990              0.0404370        
 10      5.0168100             -0.0120740        
 11      2.4870910             -0.1189390        
 12      1.1987800             -0.1781000        
 13      0.5586950             -0.1238650        
 14      0.2089240              0.4297220        
 15      0.0846080              0.6507860        
P   15
  1  14454.2000000              0.0000100        
  2   3421.6760000              0.0000790        
  3   1111.3870000              0.0005120        
  4    425.1918000              0.0020230        
  5    180.2623000              0.0080550        
  6     82.0611700              0.0207720        
  7     39.2972600              0.0542240        
  8     19.4195900              0.0746850        
  9      9.8288990              0.1159890        
 10      5.0168100             -0.0765840        
 11      2.4870910             -0.2439310        
 12      1.1987800             -0.6801810        
 13      0.5586950              0.7336640        
 14      0.2089240              0.9991200        
 15      0.0846080             -1.0170810        
P   1
  1      0.0332580              1.0000000        
P   1
  1      0.0130700              1.0000000        
D   7
  1     88.5768000              0.0036210        
  2     26.2045000              0.0257660        
  3      9.5174700              0.0975560        
  4      3.8224800              0.2363120        
  5      1.5751200              0.3582860        
  6      0.6289280              0.3685430        
  7      0.2344240              0.2354940        
D   7
  1     88.5768000             -0.0041220        
  2     26.2045000             -0.0293070        
  3      9.5174700             -0.1150620        
  4      3.8224800             -0.2730680        
  5      1.5751200             -0.3144230        
  6      0.6289280              0.0420970        
  7      0.2344240              0.5914030        
D   7
  1     88.5768000              0.0059540        
  2     26.2045000              0.0425320        
  3      9.5174700              0.1745110        
  4      3.8224800              0.3939000        
  5      1.5751200              0.1492790        
  6      0.6289280             -0.8102450        
  7      0.2344240              0.0109110        
D   1
  1      0.0768150              1.0000000        
D   1
  1      0.0251700              1.0000000        
F   1
  1      2.2510000              1.0000000        
F   1
  1      0.5315000              1.0000000        
F   1
  1      0.1763600              1.0000000        
G   1
  1      1.4459000              1.0000000        
G   1
  1      0.5132900              1.0000000        


name: aug-cc-pVTZ-NR
description: VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
elt: Zn
data:
ZINC
S   19
  1 5820021.0000000             8.549241E-06     
  2 871523.4000000              6.64741E-05      
  3 198335.0000000              0.0003494962     
  4  56176.3100000              0.001473832      
  5  18325.8200000              0.00533833       
  6   6614.9550000              0.01712708       
  7   2579.1990000              0.04894085       
  8   1068.8490000              0.1217934        
  9    465.1045000              0.2476589        
 10    210.4130000              0.3582431        
 11     97.6162900              0.2798174        
 12     44.3802000              0.06857491       
 13     21.4230800             -0.001311092      
 14     10.3089100              0.001914001      
 15      4.5536450             -0.000875922      
 16      2.1328210              0.0003740096     
 17      0.9296970             -0.0001401399     
 18      0.1921470              4.757132E-05     
 19      0.0875950             -3.642711E-05     
S   19
  1 5820021.0000000            -2.640069E-06     
  2 871523.4000000             -2.05272E-05      
  3 198335.0000000             -0.0001079859     
  4  56176.3100000             -0.0004558577     
  5  18325.8200000             -0.001657758      
  6   6614.9550000             -0.005368492      
  7   2579.1990000             -0.01571249       
  8   1068.8490000             -0.04122558       
  9    465.1045000             -0.09406459       
 10    210.4130000             -0.1719954        
 11     97.6162900             -0.1958523        
 12     44.3802000              0.04532907       
 13     21.4230800              0.5244442        
 14     10.3089100              0.5006142        
 15      4.5536450              0.08945527       
 16      2.1328210             -0.002146262      
 17      0.9296970              0.002112113      
 18      0.1921470             -0.000413398      
 19      0.0875950              0.0003209752     
S   19
  1 5820021.0000000             9.967103E-07     
  2 871523.4000000              7.754163E-06     
  3 198335.0000000              4.076019E-05     
  4  56176.3100000              0.0001722811     
  5  18325.8200000              0.000625937      
  6   6614.9550000              0.002032855      
  7   2579.1990000              0.005954646      
  8   1068.8490000              0.0157664        
  9    465.1045000              0.03637638       
 10    210.4130000              0.06892343       
 11     97.6162900              0.08238093       
 12     44.3802000             -0.0201136        
 13     21.4230800             -0.3252526        
 14     10.3089100             -0.4602899        
 15      4.5536450              0.1635546        
 16      2.1328210              0.7297118        
 17      0.9296970              0.3769751        
 18      0.1921470              0.01433224       
 19      0.0875950             -0.00667121       
S   19
  1 5820021.0000000             1.995818E-07     
  2 871523.4000000              1.552973E-06     
  3 198335.0000000              8.161259E-06     
  4  56176.3100000              3.450747E-05     
  5  18325.8200000              0.0001253275     
  6   6614.9550000              0.000407299      
  7   2579.1990000              0.001192734      
  8   1068.8490000              0.00316314       
  9    465.1045000              0.007303942      
 10    210.4130000              0.01391279       
 11     97.6162900              0.0167062        
 12     44.3802000             -0.004035586      
 13     21.4230800             -0.06968861       
 14     10.3089100             -0.1030105        
 15      4.5536450              0.04471442       
 16      2.1328210              0.2150027        
 17      0.9296970              0.2220163        
 18      0.1921470             -0.3114776        
 19      0.0875950             -0.5693429        
S   19
  1 5820021.0000000            -5.43591E-07      
  2 871523.4000000             -4.336894E-06     
  3 198335.0000000             -2.197572E-05     
  4  56176.3100000             -9.747392E-05     
  5  18325.8200000             -0.0003331615     
  6   6614.9550000             -0.001166192      
  7   2579.1990000             -0.003119308      
  8   1068.8490000             -0.009239504      
  9    465.1045000             -0.01855471       
 10    210.4130000             -0.04281189       
 11     97.6162900             -0.03571095       
 12     44.3802000             -0.0163835        
 13     21.4230800              0.2644664        
 14     10.3089100              0.2086588        
 15      4.5536450             -0.01774382       
 16      2.1328210             -1.3538730        
 17      0.9296970              0.8182926        
 18      0.1921470              1.6950360        
 19      0.0875950             -1.3886560        
S   19
  1 5820021.0000000             8.040791E-07     
  2 871523.4000000              6.282936E-06     
  3 198335.0000000              3.281868E-05     
  4  56176.3100000              0.0001398858     
  5  18325.8200000              0.0005029836     
  6   6614.9550000              0.001655419      
  7   2579.1990000              0.004778677      
  8   1068.8490000              0.01292479       
  9    465.1045000              0.02925831       
 10    210.4130000              0.05791816       
 11     97.6162900              0.06640681       
 12     44.3802000             -0.007388966      
 13     21.4230800             -0.3329989        
 14     10.3089100             -0.5917865        
 15      4.5536450              0.9011406        
 16      2.1328210              1.5859510        
 17      0.9296970             -2.7880080        
 18      0.1921470              2.0718840        
 19      0.0875950             -0.6012025        
S   1
  1      0.0377020              1.0000000        
S   1
  1      0.0162300              1.0000000        
P   15
  1  24411.9800000              0.0000410        
  2   5778.5180000              0.0003610        
  3   1876.8620000              0.0020880        
  4    718.2361000              0.0092210        
  5    304.8327000              0.0327730        
  6    139.0453000              0.0941790        
  7     66.8041700              0.2091320        
  8     33.2069900              0.3345690        
  9     16.9281600              0.3303590        
 10      8.6962290              0.1523470        
 11      4.3505100              0.0229840        
 12      2.1165230              0.0016070        
 13      0.9953870              0.0004680        
 14      0.3781120              0.0000660        
 15      0.1345790             -0.0000020        
P   15
  1  24411.9800000             -0.0000150        
  2   5778.5180000             -0.0001350        
  3   1876.8620000             -0.0007820        
  4    718.2361000             -0.0034780        
  5    304.8327000             -0.0125200        
  6    139.0453000             -0.0370160        
  7     66.8041700             -0.0855590        
  8     33.2069900             -0.1447180        
  9     16.9281600             -0.1434420        
 10      8.6962290              0.0435950        
 11      4.3505100              0.3488880        
 12      2.1165230              0.4538650        
 13      0.9953870              0.2685940        
 14      0.3781120              0.0388680        
 15      0.1345790             -0.0024920        
P   15
  1  24411.9800000              0.0000030        
  2   5778.5180000              0.0000250        
  3   1876.8620000              0.0001440        
  4    718.2361000              0.0006450        
  5    304.8327000              0.0023110        
  6    139.0453000              0.0068980        
  7     66.8041700              0.0158820        
  8     33.2069900              0.0273500        
  9     16.9281600              0.0266210        
 10      8.6962290             -0.0108580        
 11      4.3505100             -0.0798530        
 12      2.1165230             -0.1061270        
 13      0.9953870             -0.0688830        
 14      0.3781120              0.1843850        
 15      0.1345790              0.5617880        
P   15
  1  24411.9800000              0.0000050        
  2   5778.5180000              0.0000420        
  3   1876.8620000              0.0002380        
  4    718.2361000              0.0010880        
  5    304.8327000              0.0038210        
  6    139.0453000              0.0116440        
  7     66.8041700              0.0261670        
  8     33.2069900              0.0467500        
  9     16.9281600              0.0433090        
 10      8.6962290             -0.0134290        
 11      4.3505100             -0.1538970        
 12      2.1165230             -0.1674130        
 13      0.9953870             -0.0849950        
 14      0.3781120              0.4508130        
 15      0.1345790              0.6408690        
P   15
  1  24411.9800000              0.0000120        
  2   5778.5180000              0.0000960        
  3   1876.8620000              0.0005940        
  4    718.2361000              0.0024840        
  5    304.8327000              0.0095370        
  6    139.0453000              0.0264790        
  7     66.8041700              0.0663660        
  8     33.2069900              0.1024580        
  9     16.9281600              0.1386830        
 10      8.6962290             -0.0801400        
 11      4.3505100             -0.4960690        
 12      2.1165230             -0.4635100        
 13      0.9953870              0.8745310        
 14      0.3781120              0.6297900        
 15      0.1345790             -0.8116860        
P   1
  1      0.0462820              1.0000000        
P   1
  1      0.0159200              1.0000000        
D   7
  1    205.6177000              0.0023420        
  2     61.4498100              0.0186060        
  3     23.0568900              0.0771020        
  4      9.5777390              0.2020260        
  5      4.1337340              0.3294540        
  6      1.7475180              0.3609760        
  7      0.6995600              0.2716570        
D   7
  1    205.6177000              0.0032790        
  2     61.4498100              0.0261760        
  3     23.0568900              0.1113670        
  4      9.5777390              0.3045810        
  5      4.1337340              0.3862990        
  6      1.7475180             -0.0583750        
  7      0.6995600             -0.5388760        
D   7
  1    205.6177000              0.0037400        
  2     61.4498100              0.0318250        
  3     23.0568900              0.1322290        
  4      9.5777390              0.4245500        
  5      4.1337340              0.1203700        
  6      1.7475180             -0.7626610        
  7      0.6995600             -0.1128230        
D   1
  1      0.2516080              1.0000000        
D   1
  1      0.0904900              1.0000000        
F   1
  1      5.7922000              1.0000000        
F   1
  1      1.4851000              1.0000000        
F   1
  1      0.5486100              1.0000000        
G   1
  1      4.1144000              1.0000000        
G   1
  1      1.8293300              1.0000000        


name: aug-cc-pVTZ-NR Diffuse
description: 1D Diffuse Functions
elt: Sc
data:
SCANDIUM
S   1
  1      1.110000E-02           1.0000000        
P   1
  1      1.066000E-02           1.0000000        
D   1
  1      1.244000E-02           1.0000000        
F   1
  1      4.063000E-02           1.0000000        
G   1
  1      9.473000E-02           1.0000000        


name: aug-cc-pVTZ-NR Diffuse
description: 1D Diffuse Functions
elt: Zn
data:
ZINC
S   1
  1      0.0162300              1.0000000        
P   1
  1      0.0159200              1.0000000        
D   1
  1      0.0904900              1.0000000        
F   1
  1      0.5486100              1.0000000        
G   1
  1      1.8293300              1.0000000        


name: aug-cc-pVTZ-NR Diffuse
description: corrected diffuse functions for aug-cc-pVTZ for Sc
elt: Sc
data:
SCANDIUM
S   1
  1      1.110000E-02           1.0000000        
P   1
  1      1.066000E-02           1.0000000        
D   1
  1      1.244000E-02           1.0000000        
F   1
  1      4.063000E-02           1.0000000        
G   1
  1      9.473000E-02           1.0000000        


name: aug-cc-pVTZ-NR MP2 Fitting
description: N/A
elt: Cu
data:
COPPER
S   1
  1   1988.3943331              1.0000000        
S   1
  1   1097.6031754              1.0000000        
S   1
  1    487.37158842             1.0000000        
S   1
  1    188.99742634             1.0000000        
S   1
  1     88.296191501            1.0000000        
S   1
  1     41.741334470            1.0000000        
S   1
  1     11.348373925            1.0000000        
S   1
  1      5.1923780765           1.0000000        
S   1
  1      2.4030648701           1.0000000        
S   1
  1      1.3038730326           1.0000000        
S   1
  1      0.65644550072          1.0000000        
S   1
  1      0.26113372227          1.0000000        
S   1
  1      0.15633704072          1.0000000        
S   1
  1      0.88486014425E-01            1.0000000        
P   1
  1    544.37919462             1.0000000        
P   1
  1    169.94322582             1.0000000        
P   1
  1     46.298367013            1.0000000        
P   1
  1     18.709714488            1.0000000        
P   1
  1     10.919530994            1.0000000        
P   1
  1      5.0483956555           1.0000000        
P   1
  1      2.4642084474           1.0000000        
P   1
  1      1.3923761990           1.0000000        
P   1
  1      0.60123889547          1.0000000        
P   1
  1      0.28424810230          1.0000000        
P   1
  1      0.15664865850          1.0000000        
P   1
  1      0.81004901106E-01            1.0000000        
D   1
  1    143.23328678             1.0000000        
D   1
  1     35.079616426            1.0000000        
D   1
  1     14.343136515            1.0000000        
D   1
  1      8.8025938565           1.0000000        
D   1
  1      4.4503116420           1.0000000        
D   1
  1      2.3012884705           1.0000000        
D   1
  1      1.4858584764           1.0000000        
D   1
  1      0.66345007976          1.0000000        
D   1
  1      0.27729818911          1.0000000        
D   1
  1      0.11908368207          1.0000000        
F   1
  1     60.474497698            1.0000000        
F   1
  1     11.827049352            1.0000000        
F   1
  1      7.9573367981           1.0000000        
F   1
  1      4.0635911790           1.0000000        
F   1
  1      2.0095561906           1.0000000        
F   1
  1      0.92059006097          1.0000000        
F   1
  1      0.54126196249          1.0000000        
F   1
  1      0.27300843581          1.0000000        
G   1
  1     23.344023298            1.0000000        
G   1
  1      8.2968740238           1.0000000        
G   1
  1      4.8120260243           1.0000000        
G   1
  1      2.1788387939           1.0000000        
G   1
  1      1.1629222161           1.0000000        
G   1
  1      0.44552809251          1.0000000        
H   1
  1     11.128671950            1.0000000        
H   1
  1      5.7735262465           1.0000000        
H   1
  1      2.4851190600           1.0000000        
H   1
  1      0.91520105376          1.0000000        
I   1
  1      8.8104756455           1.0000000        
I   1
  1      4.7968659582           1.0000000        
I   1
  1      2.2959415073           1.0000000        


name: aug-cc-pVTZ-PP
description: aug-cc-pVTZ-PP for Hf - Pt
elt: Hf
data:
HAFNIUM
S   1
  1      0.0126000              1.0000000        
P   1
  1      0.0099000              1.0000000        
D   1
  1      0.0142000              1.0000000        
F   1
  1      0.0505000              1.0000000        
G   1
  1      0.1074000              1.0000000        


name: aug-cc-pVTZ-PP
description: aug-cc-pVTZ-PP for Hf - Pt
elt: Ta
data:
TANTALUM
S   1
  1      0.0133000              1.0000000        
P   1
  1      0.0107000              1.0000000        
D   1
  1      0.0178000              1.0000000        
F   1
  1      0.0708000              1.0000000        
G   1
  1      0.1604000              1.0000000        


name: aug-cc-pVTZ-PP
description: aug-cc-pVTZ-PP for Hf - Pt
elt: W
data:
TUNGSTEN
S   1
  1      0.0140000              1.0000000        
P   1
  1      0.0112000              1.0000000        
D   1
  1      0.0197000              1.0000000        
F   1
  1      0.0913000              1.0000000        
G   1
  1      0.2286000              1.0000000        


name: aug-cc-pVTZ-PP
description: aug-cc-pVTZ-PP for Hf - Pt
elt: Re
data:
RHENIUM
S   1
  1      0.0145000              1.0000000        
P   1
  1      0.0116000              1.0000000        
D   1
  1      0.0221000              1.0000000        
F   1
  1      0.1068000              1.0000000        
G   1
  1      0.2876000              1.0000000        


name: aug-cc-pVTZ-PP
description: aug-cc-pVTZ-PP for Hf - Pt
elt: Os
data:
OSMIUM
S   1
  1      0.0153000              1.0000000        
P   1
  1      0.0116000              1.0000000        
D   1
  1      0.0245000              1.0000000        
F   1
  1      0.1251000              1.0000000        
G   1
  1      0.3405000              1.0000000        


name: aug-cc-pVTZ-PP
description: aug-cc-pVTZ-PP for Hf - Pt
elt: Ir
data:
IRIDIUM
S   1
  1      0.0160000              1.0000000        
P   1
  1      0.0128000              1.0000000        
D   1
  1      0.0271000              1.0000000        
F   1
  1      0.1452000              1.0000000        
G   1
  1      0.4000000              1.0000000        


name: aug-cc-pVTZ-PP
description: aug-cc-pVTZ-PP for Hf - Pt
elt: Pt
data:
PLATINUM
S   1
  1      0.0167000              1.0000000        
P   1
  1      0.0122000              1.0000000        
D   1
  1      0.0301000              1.0000000        
F   1
  1      0.1662000              1.0000000        
G   1
  1      0.4643000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Cu
data:
COPPER
S   9
  1   1946.3500000              0.0001730        
  2    277.9450000              0.0009580        
  3     60.0108000             -0.0139320        
  4     37.5138000              0.0666720        
  5     10.9688000             -0.4144860        
  6      2.3353600              0.7319850        
  7      0.9775800              0.4735590        
  8      0.1858870              0.0288600        
  9      0.0948510             -0.0143780        
S   9
  1   1946.3500000             -0.0000430        
  2    277.9450000             -0.0001730        
  3     60.0108000              0.0021820        
  4     37.5138000             -0.0132150        
  5     10.9688000              0.0954600        
  6      2.3353600             -0.2048920        
  7      0.9775800             -0.2429550        
  8      0.1858870              0.2128160        
  9      0.0948510              0.5320730        
S   9
  1   1946.3500000             -0.0000850        
  2    277.9450000             -0.0004180        
  3     60.0108000              0.0051250        
  4     37.5138000             -0.0280790        
  5     10.9688000              0.2066260        
  6      2.3353600             -0.6763950        
  7      0.9775800              0.0068900        
  8      0.1858870              1.6771590        
  9      0.0948510             -0.4592680        
S   9
  1   1946.3500000             -0.0003310        
  2    277.9450000              0.0007840        
  3     60.0108000             -0.0199370        
  4     37.5138000             -0.0064730        
  5     10.9688000              0.4304630        
  6      2.3353600             -2.3103570        
  7      0.9775800              2.2981990        
  8      0.1858870              0.3918090        
  9      0.0948510             -2.2238270        
S   1
  1      0.0403630              1.0000000        
S   1
  1      0.0172000              1.0000000        
P   8
  1    395.0250000              0.0002060        
  2     64.7808000              0.0038720        
  3     17.8335000             -0.0831640        
  4      4.3595800              0.3467890        
  5      2.0181600              0.4867620        
  6      0.9023120              0.2722850        
  7      0.3122900              0.0339860        
  8      0.1156800             -0.0036900        
P   8
  1    395.0250000             -0.0000510        
  2     64.7808000             -0.0007000        
  3     17.8335000              0.0170850        
  4      4.3595800             -0.0814680        
  5      2.0181600             -0.1198010        
  6      0.9023120             -0.0599620        
  7      0.3122900              0.2354600        
  8      0.1156800              0.5603760        
P   8
  1    395.0250000             -0.0001220        
  2     64.7808000             -0.0012420        
  3     17.8335000              0.0352160        
  4      4.3595800             -0.1894850        
  5      2.0181600             -0.2432280        
  6      0.9023120              0.0252340        
  7      0.3122900              0.5801290        
  8      0.1156800              0.4825400        
P   8
  1    395.0250000             -0.0003940        
  2     64.7808000             -0.0013450        
  3     17.8335000              0.0791750        
  4      4.3595800             -0.5949390        
  5      2.0181600             -0.4104190        
  6      0.9023120              1.0418980        
  7      0.3122900              0.3430100        
  8      0.1156800             -0.8397400        
P   1
  1      0.0417450              1.0000000        
P   1
  1      0.0151000              1.0000000        
D   7
  1    134.0680000              0.0029660        
  2     42.2407000              0.0273300        
  3     16.5467000              0.1001680        
  4      7.0122700              0.2319250        
  5      3.0244600              0.3392610        
  6      1.2646100              0.3452250        
  7      0.4962380              0.2466370        
D   7
  1    134.0680000             -0.0036790        
  2     42.2407000             -0.0338610        
  3     16.5467000             -0.1283960        
  4      7.0122700             -0.3011240        
  5      3.0244600             -0.3197480        
  6      1.2646100              0.0845510        
  7      0.4962380              0.5018780        
D   7
  1    134.0680000              0.0045260        
  2     42.2407000              0.0423250        
  3     16.5467000              0.1662100        
  4      7.0122700              0.4031220        
  5      3.0244600              0.0713050        
  6      1.2646100             -0.7108880        
  7      0.4962380             -0.1463320        
D   1
  1      0.1731340              1.0000000        
D   1
  1      0.0604000              1.0000000        
F   1
  1      5.1411000              1.0000000        
F   1
  1      1.2848000              1.0000000        
F   1
  1      0.4587000              1.0000000        
G   1
  1      3.4525000              1.0000000        
G   1
  1      1.3831000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Zn
data:
ZINC
S   9
  1   2203.4100000              0.0001500        
  2    315.5820000              0.0008300        
  3     66.4556000             -0.0132000        
  4     41.6666000              0.0630870        
  5     11.8328000             -0.4147250        
  6      2.5399600              0.7387780        
  7      1.0595000              0.4718890        
  8      0.1997510              0.0233840        
  9      0.1016300             -0.0127000        
S   9
  1   2203.4100000             -0.0000380        
  2    315.5820000             -0.0001490        
  3     66.4556000              0.0021030        
  4     41.6666000             -0.0126920        
  5     11.8328000              0.0971100        
  6      2.5399600             -0.2118140        
  7      1.0595000             -0.2473130        
  8      0.1997510              0.2579730        
  9      0.1016300              0.5405670        
S   9
  1   2203.4100000              0.0001330        
  2    315.5820000              0.0003060        
  3     66.4556000             -0.0026540        
  4     41.6666000              0.0319690        
  5     11.8328000             -0.3133110        
  6      2.5399600              1.2334750        
  7      1.0595000             -0.5532890        
  8      0.1997510             -2.0634140        
  9      0.1016300              1.6067170        
S   9
  1   2203.4100000              0.0004580        
  2    315.5820000             -0.0026650        
  3     66.4556000              0.0533970        
  4     41.6666000             -0.0535800        
  5     11.8328000             -0.3866060        
  6      2.5399600              2.5219240        
  7      1.0595000             -2.9926140        
  8      0.1997510              1.9513600        
  9      0.1016300             -0.4226390        
S   1
  1      0.0425660              1.0000000        
S   1
  1      0.0178000              1.0000000        
P   8
  1    558.2510000              0.0001280        
  2     87.5501000              0.0025050        
  3     19.6744000             -0.0799920        
  4      4.6596900              0.3618820        
  5      2.1399800              0.4894150        
  6      0.9534370              0.2569110        
  7      0.3246550              0.0276700        
  8      0.1193480             -0.0030170        
P   8
  1    558.2510000             -0.0000310        
  2     87.5501000             -0.0004320        
  3     19.6744000              0.0158940        
  4      4.6596900             -0.0818560        
  5      2.1399800             -0.1162980        
  6      0.9534370             -0.0530950        
  7      0.3246550              0.2405910        
  8      0.1193480              0.5573730        
P   8
  1    558.2510000              0.0000640        
  2     87.5501000              0.0006900        
  3     19.6744000             -0.0288850        
  4      4.6596900              0.1630810        
  5      2.1399800              0.2030330        
  6      0.9534370              0.0196180        
  7      0.3246550             -0.5551300        
  8      0.1193480             -0.5290840        
P   8
  1    558.2510000              0.0002760        
  2     87.5501000              0.0005640        
  3     19.6744000             -0.0761040        
  4      4.6596900              0.6145760        
  5      2.1399800              0.3747180        
  6      0.9534370             -1.0110220        
  7      0.3246550             -0.3827690        
  8      0.1193480              0.8210210        
P   1
  1      0.0428360              1.0000000        
P   1
  1      0.0154000              1.0000000        
D   7
  1    162.5730000              0.0025070        
  2     50.8500000              0.0241370        
  3     20.1679000              0.0905710        
  4      8.6009500              0.2170330        
  5      3.7610800              0.3321450        
  6      1.6056100              0.3504780        
  7      0.6490060              0.2562230        
D   7
  1    162.5730000              0.0035010        
  2     50.8500000              0.0337260        
  3     20.1679000              0.1308020        
  4      8.6009500              0.3234790        
  5      3.7610800              0.3584120        
  6      1.6056100             -0.1122800        
  7      0.6490060             -0.5354300        
D   7
  1    162.5730000              0.0040620        
  2     50.8500000              0.0407070        
  3     20.1679000              0.1610480        
  4      8.6009500              0.4362390        
  5      3.7610800              0.0180170        
  6      1.6056100             -0.7643560        
  7      0.6490060             -0.0206420        
D   1
  1      0.2359550              1.0000000        
D   1
  1      0.0858000              1.0000000        
F   1
  1      5.8823000              1.0000000        
F   1
  1      1.4950000              1.0000000        
F   1
  1      0.5450000              1.0000000        
G   1
  1      4.0872000              1.0000000        
G   1
  1      1.7130000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Ga
data:
GALLIUM
S   7
  1  11929.2000000              0.0000640        
  2   1783.7000000              0.0004730        
  3    378.4670000              0.0020550        
  4     29.6623000              0.1202900        
  5     14.2332000             -0.4633920        
  6      2.6873900              0.7443840        
  7      1.1509600              0.4505960        
S   7
  1  11929.2000000             -0.0000180        
  2   1783.7000000             -0.0001230        
  3    378.4670000             -0.0006100        
  4     29.6623000             -0.0312640        
  5     14.2332000              0.1268690        
  6      2.6873900             -0.2578570        
  7      1.1509600             -0.2867260        
S   1
  1      0.2561640              1.0000000        
S   1
  1      0.1228740              1.0000000        
S   1
  1      0.0534680              1.0000000        
S   1
  1      0.0187000              1.0000000        
P   9
  1    648.3110000              0.0001170        
  2    103.3240000              0.0021020        
  3     21.0066000             -0.0810440        
  4      5.0341200              0.3714330        
  5      2.2945800              0.5014250        
  6      1.0107800              0.2408060        
  7      0.3265690              0.0184400        
  8      0.1173290             -0.0020560        
  9      0.0412730              0.0007110        
P   9
  1    648.3110000             -0.0000250        
  2    103.3240000             -0.0003130        
  3     21.0066000              0.0140670        
  4      5.0341200             -0.0726620        
  5      2.2945800             -0.1030720        
  6      1.0107800             -0.0491760        
  7      0.3265690              0.2253290        
  8      0.1173290              0.5517370        
  9      0.0412730              0.3791640        
P   1
  1      0.3095000              1.0000000        
P   1
  1      0.0458000              1.0000000        
P   1
  1      0.0126000              1.0000000        
D   7
  1    197.8180000              0.0022080        
  2     61.9417000              0.0220230        
  3     24.7533000              0.0829150        
  4     10.6163000              0.2053990        
  5      4.6883100              0.3278350        
  6      2.0390400              0.3585750        
  7      0.8491240              0.2605990        
D   1
  1      0.3205580              1.0000000        
D   1
  1      0.1102000              1.0000000        
D   1
  1      0.0351000              1.0000000        
F   1
  1      0.3015000              1.0000000        
F   1
  1      0.1019000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Ge
data:
GERMANIUM
S   7
  1  10120.4000000              0.0001290        
  2   1521.4600000              0.0009230        
  3    334.4110000              0.0035000        
  4     33.6778000              0.1035450        
  5     15.1690000             -0.4384470        
  6      2.9378300              0.7279750        
  7      1.2923400              0.4607490        
S   7
  1  10120.4000000             -0.0000420        
  2   1521.4600000             -0.0002770        
  3    334.4110000             -0.0011730        
  4     33.6778000             -0.0299720        
  5     15.1690000              0.1344660        
  6      2.9378300             -0.2874370        
  7      1.2923400             -0.3234750        
S   1
  1      0.3304530              1.0000000        
S   1
  1      0.1587800              1.0000000        
S   1
  1      0.0687730              1.0000000        
S   1
  1      0.0266000              1.0000000        
P   9
  1    587.5220000              0.0001760        
  2     99.9014000              0.0027050        
  3     22.5574000             -0.0820230        
  4      5.5442100              0.3629990        
  5      2.5689000              0.5016570        
  6      1.1574500              0.2450560        
  7      0.3967520              0.0197680        
  8      0.1516670             -0.0020210        
  9      0.0560460              0.0007030        
P   9
  1    587.5220000             -0.0000460        
  2     99.9014000             -0.0004890        
  3     22.5574000              0.0172840        
  4      5.5442100             -0.0870500        
  5      2.5689000             -0.1275750        
  6      1.1574500             -0.0595750        
  7      0.3967520              0.2730540        
  8      0.1516670              0.5634800        
  9      0.0560460              0.3184350        
P   1
  1      0.4151000              1.0000000        
P   1
  1      0.0650000              1.0000000        
P   1
  1      0.0213000              1.0000000        
D   7
  1    229.9860000              0.0019500        
  2     71.1546000              0.0199420        
  3     28.7796000              0.0781500        
  4     12.4128000              0.2001840        
  5      5.5423000              0.3263010        
  6      2.4462000              0.3632720        
  7      1.0420100              0.2598850        
D   1
  1      0.4029060              1.0000000        
D   1
  1      0.1441000              1.0000000        
D   1
  1      0.0512000              1.0000000        
F   1
  1      0.3544000              1.0000000        
F   1
  1      0.1321000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: As
data:
ARSENIC
S   7
  1   9230.1200000              0.0002450        
  2   1390.3400000              0.0017170        
  3    310.1850000              0.0059890        
  4     38.6242000              0.0904660        
  5     16.2883000             -0.4111950        
  6      3.2090100              0.7044100        
  7      1.4479200              0.4735570        
S   7
  1   9230.1200000             -0.0000870        
  2   1390.3400000             -0.0005800        
  3    310.1850000             -0.0022160        
  4     38.6242000             -0.0285830        
  5     16.2883000              0.1379070        
  6      3.2090100             -0.3095720        
  7      1.4479200             -0.3564480        
S   1
  1      0.4192170              1.0000000        
S   1
  1      0.2010240              1.0000000        
S   1
  1      0.0862360              1.0000000        
S   1
  1      0.0330000              1.0000000        
P   9
  1    512.5520000              0.0002700        
  2     89.8115000              0.0039760        
  3     23.9471000             -0.0872310        
  4      6.1354500              0.3512290        
  5      2.8909800              0.5037530        
  6      1.3276700              0.2524220        
  7      0.4810440              0.0216960        
  8      0.1902080             -0.0020470        
  9      0.0720080              0.0005820        
P   9
  1    512.5520000             -0.0000780        
  2     89.8115000             -0.0008240        
  3     23.9471000              0.0208320        
  4      6.1354500             -0.0962290        
  5      2.8909800             -0.1468760        
  6      1.3276700             -0.0709030        
  7      0.4810440              0.2985700        
  8      0.1902080              0.5689430        
  9      0.0720080              0.2899240        
P   1
  1      0.5297000              1.0000000        
P   1
  1      0.0855000              1.0000000        
P   1
  1      0.0282000              1.0000000        
D   7
  1    265.4440000              0.0017810        
  2     81.3734000              0.0185130        
  3     33.3956000              0.0760980        
  4     14.4107000              0.1937100        
  5      6.4703200              0.3245120        
  6      2.8858200              0.3681000        
  7      1.2491900              0.2603440        
D   1
  1      0.4904260              1.0000000        
D   1
  1      0.1798000              1.0000000        
D   1
  1      0.0649000              1.0000000        
F   1
  1      0.4237000              1.0000000        
F   1
  1      0.1542000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Se
data:
SELENIUM
S   7
  1   8991.8000000              0.0004210        
  2   1355.2000000              0.0029330        
  3    303.4980000              0.0098700        
  4     44.3870000              0.0808600        
  5     17.1581000             -0.3914900        
  6      3.5026200              0.6863270        
  7      1.6158300              0.4855820        
S   7
  1   8991.8000000             -0.0001650        
  2   1355.2000000             -0.0011040        
  3    303.4980000             -0.0040150        
  4     44.3870000             -0.0276280        
  5     17.1581000              0.1415820        
  6      3.5026200             -0.3316090        
  7      1.6158300             -0.3848760        
S   1
  1      0.5046210              1.0000000        
S   1
  1      0.2407280              1.0000000        
S   1
  1      0.1025980              1.0000000        
S   1
  1      0.0384000              1.0000000        
P   9
  1    491.8970000              0.0003680        
  2     89.2328000              0.0048720        
  3     25.5069000             -0.0885470        
  4      6.6999200              0.3466370        
  5      3.1877200              0.5068780        
  6      1.4838500              0.2515060        
  7      0.5621350              0.0219950        
  8      0.2210550             -0.0012350        
  9      0.0822520              0.0006100        
P   9
  1    491.8970000             -0.0001150        
  2     89.2328000             -0.0011020        
  3     25.5069000              0.0230250        
  4      6.6999200             -0.1044220        
  5      3.1877200             -0.1640980        
  6      1.4838500             -0.0724090        
  7      0.5621350              0.3278190        
  8      0.2210550              0.5611980        
  9      0.0822520              0.2784910        
P   1
  1      0.6364000              1.0000000        
P   1
  1      0.0978000              1.0000000        
P   1
  1      0.0327000              1.0000000        
D   7
  1    301.8680000              0.0016370        
  2     92.1254000              0.0169670        
  3     37.9081000              0.0741760        
  4     16.4171000              0.1894830        
  5      7.4149600              0.3234940        
  6      3.3373800              0.3715420        
  7      1.4643800              0.2597780        
D   1
  1      0.5825160              1.0000000        
D   1
  1      0.2162000              1.0000000        
D   1
  1      0.0819000              1.0000000        
F   1
  1      0.4696000              1.0000000        
F   1
  1      0.1842000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Br
data:
BROMINE
S   7
  1   9659.3900000              0.0003710        
  2   1455.9600000              0.0025710        
  3    325.9140000              0.0084850        
  4     46.5657000              0.0782220        
  5     18.2469000             -0.3971490        
  6      3.8020100              0.6858640        
  7      1.7863200              0.4868190        
S   7
  1   9659.3900000             -0.0001520        
  2   1455.9600000             -0.0010080        
  3    325.9140000             -0.0036090        
  4     46.5657000             -0.0278720        
  5     18.2469000              0.1513170        
  6      3.8020100             -0.3514970        
  7      1.7863200             -0.4107030        
S   1
  1      0.6027140              1.0000000        
S   1
  1      0.2840140              1.0000000        
S   1
  1      0.1202710              1.0000000        
S   1
  1      0.0445000              1.0000000        
P   9
  1    492.1870000              0.0004720        
  2     92.3642000              0.0054940        
  3     27.0718000             -0.0880300        
  4      7.2653900              0.3434850        
  5      3.4848100              0.5102080        
  6      1.6404800              0.2486310        
  7      0.6485700              0.0222010        
  8      0.2564070             -0.0004190        
  9      0.0953040              0.0006560        
P   9
  1    492.1870000             -0.0001580        
  2     92.3642000             -0.0013440        
  3     27.0718000              0.0246160        
  4      7.2653900             -0.1125320        
  5      3.4848100             -0.1797750        
  6      1.6404800             -0.0736610        
  7      0.6485700              0.3487340        
  8      0.2564070              0.5579480        
  9      0.0953040              0.2664560        
P   1
  1      0.7666000              1.0000000        
P   1
  1      0.1182000              1.0000000        
P   1
  1      0.0396000              1.0000000        
D   7
  1    338.9960000              0.0015240        
  2    103.2170000              0.0156730        
  3     42.3638000              0.0724000        
  4     18.4356000              0.1863030        
  5      8.3725400              0.3238810        
  6      3.8022200              0.3745340        
  7      1.6867700              0.2574180        
D   1
  1      0.6775200              1.0000000        
D   1
  1      0.2553000              1.0000000        
D   1
  1      0.1009000              1.0000000        
F   1
  1      0.5606000              1.0000000        
F   1
  1      0.2454000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Kr
data:
KRYPTON
S   7
  1   9707.4400000              0.0005970        
  2   1463.5000000              0.0041290        
  3    327.6790000              0.0134570        
  4     52.4256000              0.0750740        
  5     18.8522000             -0.3918980        
  6      4.1692800              0.6673520        
  7      1.9926600              0.5062680        
S   7
  1   9707.4400000             -0.0002650        
  2   1463.5000000             -0.0017680        
  3    327.6790000             -0.0062010        
  4     52.4256000             -0.0283990        
  5     18.8522000              0.1568790        
  6      4.1692800             -0.3648090        
  7      1.9926600             -0.4330440        
S   1
  1      0.6836950              1.0000000        
S   1
  1      0.3243380              1.0000000        
S   1
  1      0.1382090              1.0000000        
S   1
  1      0.0506000              1.0000000        
P   9
  1    489.4570000              0.0006030        
  2     93.6395000              0.0064790        
  3     28.5921000             -0.0892740        
  4      7.8986100              0.3394840        
  5      3.8156600              0.5150780        
  6      1.8108300              0.2468760        
  7      0.7417580              0.0218330        
  8      0.2957270             -0.0006140        
  9      0.1104530              0.0002810        
P   9
  1    489.4570000             -0.0002110        
  2     93.6395000             -0.0016870        
  3     28.5921000              0.0263440        
  4      7.8986100             -0.1186870        
  5      3.8156600             -0.1935790        
  6      1.8108300             -0.0744460        
  7      0.7417580              0.3647020        
  8      0.2957270              0.5564060        
  9      0.1104530              0.2557360        
P   1
  1      0.9094000              1.0000000        
P   1
  1      0.1416000              1.0000000        
P   1
  1      0.0465000              1.0000000        
D   7
  1    377.8210000              0.0014340        
  2    114.8970000              0.0146290        
  3     46.9440000              0.0710960        
  4     20.5536000              0.1835580        
  5      9.3713700              0.3229310        
  6      4.2829000              0.3770300        
  7      1.9178400              0.2568870        
D   1
  1      0.7763900              1.0000000        
D   1
  1      0.2956000              1.0000000        
D   1
  1      0.1199000              1.0000000        
F   1
  1      0.6746000              1.0000000        
F   1
  1      0.3066000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Y
data:
YTTRIUM
S   9
  1    121.5550000              0.0003990        
  2     13.3508000             -0.0373740        
  3      8.3430400              0.2104080        
  4      5.2126200             -0.1742590        
  5      2.8482200             -0.4490590        
  6      0.7360920              0.7515460        
  7      0.3395250              0.5039130        
  8      0.0850000              0.0381900        
  9      0.0457190             -0.0168190        
S   9
  1    121.5550000             -0.0001380        
  2     13.3508000              0.0126550        
  3      8.3430400             -0.0725770        
  4      5.2126200              0.0689460        
  5      2.8482200              0.1410760        
  6      0.7360920             -0.3097690        
  7      0.3395250             -0.3640910        
  8      0.0850000              0.3089760        
  9      0.0457190              0.6183900        
S   9
  1    121.5550000             -0.0000250        
  2     13.3508000              0.0025120        
  3      8.3430400             -0.0493070        
  4      5.2126200             -0.0036710        
  5      2.8482200              0.3721140        
  6      0.7360920             -1.0040470        
  7      0.3395250             -0.0462620        
  8      0.0850000              2.7996160        
  9      0.0457190             -1.8967450        
S   9
  1    121.5550000              0.0003360        
  2     13.3508000             -0.0302260        
  3      8.3430400              0.0575900        
  4      5.2126200             -0.2202050        
  5      2.8482200              0.8124860        
  6      0.7360920             -2.9159010        
  7      0.3395250              2.9601310        
  8      0.0850000              0.3098150        
  9      0.0457190             -3.0151070        
S   1
  1      0.0217750              1.0000000        
S   1
  1      0.0104000              1.0000000        
P   8
  1     15.7057000             -0.0010080        
  2      9.8143400              0.0184510        
  3      3.9515200             -0.1533130        
  4      1.0287300              0.3882870        
  5      0.5203410              0.4715490        
  6      0.2628060              0.2442250        
  7      0.1191270              0.0374550        
  8      0.0532630              0.0009170        
P   8
  1     15.7057000             -0.0001460        
  2      9.8143400             -0.0045380        
  3      3.9515200              0.0466130        
  4      1.0287300             -0.1376680        
  5      0.5203410             -0.1888270        
  6      0.2628060             -0.1161280        
  7      0.1191270              0.3231850        
  8      0.0532630              0.6065240        
P   8
  1     15.7057000             -0.0006490        
  2      9.8143400              0.0126010        
  3      3.9515200             -0.1098480        
  4      1.0287300              0.3192010        
  5      0.5203410              0.8044380        
  6      0.2628060             -0.8756500        
  7      0.1191270             -1.0192500        
  8      0.0532630              0.9413270        
P   8
  1     15.7057000              0.0008090        
  2      9.8143400             -0.0150420        
  3      3.9515200              0.1388090        
  4      1.0287300             -0.6034190        
  5      0.5203410             -0.8228890        
  6      0.2628060              2.6576020        
  7      0.1191270             -1.8092190        
  8      0.0532630             -0.4174460        
P   1
  1      0.0233840              1.0000000        
P   1
  1      0.0103000              1.0000000        
D   7
  1     15.8535000              0.0009920        
  2      5.0818300             -0.0052340        
  3      1.4509500              0.0867890        
  4      0.6892770              0.2297090        
  5      0.3133420              0.3256070        
  6      0.1383830              0.3432860        
  7      0.0595550              0.2503880        
D   7
  1     15.8535000             -0.0010910        
  2      5.0818300              0.0056570        
  3      1.4509500             -0.1099010        
  4      0.6892770             -0.2902090        
  5      0.3133420             -0.3566240        
  6      0.1383830              0.0229490        
  7      0.0595550              0.5623060        
D   7
  1     15.8535000              0.0013370        
  2      5.0818300             -0.0069910        
  3      1.4509500              0.1521840        
  4      0.6892770              0.4617290        
  5      0.3133420              0.1555670        
  6      0.1383830             -0.9016730        
  7      0.0595550             -0.0617510        
D   1
  1      0.0245030              1.0000000        
D   1
  1      0.0101000              1.0000000        
F   1
  1      0.4893000              1.0000000        
F   1
  1      0.1248000              1.0000000        
F   1
  1      0.0353000              1.0000000        
G   1
  1      0.2769000              1.0000000        
G   1
  1      0.0764000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Zr
data:
ZIRCONIUM
S   9
  1    136.8260000              0.0004090        
  2     14.5128000             -0.0385170        
  3      9.0698100              0.2158150        
  4      5.6664000             -0.1733400        
  5      3.1131900             -0.4700670        
  6      0.8234820              0.7634610        
  7      0.3811930              0.5037400        
  8      0.0977920              0.0378590        
  9      0.0508390             -0.0153900        
S   9
  1    136.8260000             -0.0001420        
  2     14.5128000              0.0131450        
  3      9.0698100             -0.0753410        
  4      5.6664000              0.0699780        
  5      3.1131900              0.1504360        
  6      0.8234820             -0.3253820        
  7      0.3811930             -0.3567120        
  8      0.0977920              0.3070140        
  9      0.0508390              0.6239180        
S   9
  1    136.8260000             -0.0000310        
  2     14.5128000              0.0019190        
  3      9.0698100             -0.0509770        
  4      5.6664000             -0.0153840        
  5      3.1131900              0.4351660        
  6      0.8234820             -1.1911120        
  7      0.3811930              0.1292570        
  8      0.0977920              2.6494430        
  9      0.0508390             -1.8700320        
S   9
  1    136.8260000              0.0000940        
  2     14.5128000             -0.0109880        
  3      9.0698100             -0.0305380        
  4      5.6664000             -0.0961350        
  5      3.1131900              0.8023080        
  6      0.8234820             -3.2348630        
  7      0.3811930              3.4978270        
  8      0.0977920             -0.7468840        
  9      0.0508390             -1.7815950        
S   1
  1      0.0236930              1.0000000        
S   1
  1      0.0110000              1.0000000        
P   8
  1     17.4119000             -0.0011830        
  2     10.8799000              0.0191740        
  3      4.3280400             -0.1600700        
  4      1.1386400              0.4057620        
  5      0.5758550              0.4736200        
  6      0.2886700              0.2319610        
  7      0.1280140              0.0326620        
  8      0.0552900              0.0006340        
P   8
  1     17.4119000             -0.0001340        
  2     10.8799000             -0.0046090        
  3      4.3280400              0.0481890        
  4      1.1386400             -0.1454840        
  5      0.5758550             -0.1898740        
  6      0.2886700             -0.0778140        
  7      0.1280140              0.3319510        
  8      0.0552900              0.5837920        
P   8
  1     17.4119000             -0.0001070        
  2     10.8799000             -0.0067180        
  3      4.3280400              0.0683650        
  4      1.1386400             -0.2045500        
  5      0.5758550             -0.2797650        
  6      0.2886700             -0.0980140        
  7      0.1280140              0.6499590        
  8      0.0552900              0.4986110        
P   8
  1     17.4119000              0.0003190        
  2     10.8799000             -0.0136660        
  3      4.3280400              0.1316590        
  4      1.1386400             -0.4538160        
  5      0.5758550             -0.8019150        
  6      0.2886700              1.2831030        
  7      0.1280140              0.5992920        
  8      0.0552900             -1.0604800        
P   1
  1      0.0236130              1.0000000        
P   1
  1      0.0101000              1.0000000        
D   7
  1     18.0732000              0.0011410        
  2      5.2195900             -0.0082810        
  3      1.6998500              0.0933770        
  4      0.8363230              0.2509730        
  5      0.3933540              0.3439070        
  6      0.1788240              0.3298380        
  7      0.0782750              0.2121770        
D   7
  1     18.0732000             -0.0012140        
  2      5.2195900              0.0087890        
  3      1.6998500             -0.1164370        
  4      0.8363230             -0.3126190        
  5      0.3933540             -0.3388120        
  6      0.1788240              0.1097870        
  7      0.0782750              0.5744830        
D   7
  1     18.0732000              0.0016120        
  2      5.2195900             -0.0118120        
  3      1.6998500              0.1997150        
  4      0.8363230              0.5039140        
  5      0.3933540              0.0093700        
  6      0.1788240             -0.9116610        
  7      0.0782750              0.0859150        
D   1
  1      0.0322480              1.0000000        
D   1
  1      0.0133000              1.0000000        
F   1
  1      0.7395000              1.0000000        
F   1
  1      0.1931000              1.0000000        
F   1
  1      0.0618000              1.0000000        
G   1
  1      0.4195000              1.0000000        
G   1
  1      0.1333000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Nb
data:
NIOBIUM
S   9
  1    153.0710000              0.0004270        
  2     15.6363000             -0.0398340        
  3      9.7721800              0.2232090        
  4      6.1054400             -0.1760000        
  5      3.3909000             -0.4860610        
  6      0.9116760              0.7744000        
  7      0.4221390              0.5027280        
  8      0.1090790              0.0374030        
  9      0.0556240             -0.0146450        
S   9
  1    153.0710000             -0.0001480        
  2     15.6363000              0.0135970        
  3      9.7721800             -0.0781900        
  4      6.1054400              0.0718380        
  5      3.3909000              0.1563340        
  6      0.9116760             -0.3360430        
  7      0.4221390             -0.3472660        
  8      0.1090790              0.3058060        
  9      0.0556240              0.6211110        
S   9
  1    153.0710000             -0.0000530        
  2     15.6363000              0.0020220        
  3      9.7721800             -0.0540960        
  4      6.1054400             -0.0218900        
  5      3.3909000              0.4738280        
  6      0.9116760             -1.2925960        
  7      0.4221390              0.2337550        
  8      0.1090790              2.5185120        
  9      0.0556240             -1.7822210        
S   9
  1    153.0710000             -0.0001160        
  2     15.6363000              0.0059360        
  3      9.7721800             -0.1098620        
  4      6.1054400              0.0225290        
  5      3.3909000              0.7625580        
  6      0.9116760             -3.3668890        
  7      0.4221390              3.7305380        
  8      0.1090790             -1.2109090        
  9      0.0556240             -1.2127230        
S   1
  1      0.0255240              1.0000000        
S   1
  1      0.0117000              1.0000000        
P   8
  1     18.8713000             -0.0013830        
  2     11.7929000              0.0207100        
  3      4.7152900             -0.1677060        
  4      1.2553000              0.4181250        
  5      0.6350230              0.4741640        
  6      0.3175950              0.2237340        
  7      0.1410540              0.0306890        
  8      0.0604940              0.0006280        
P   8
  1     18.8713000             -0.0001020        
  2     11.7929000             -0.0050790        
  3      4.7152900              0.0513210        
  4      1.2553000             -0.1541440        
  5      0.6350230             -0.1927810        
  6      0.3175950             -0.0631470        
  7      0.1410540              0.3412080        
  8      0.0604940              0.5757850        
P   8
  1     18.8713000             -0.0000540        
  2     11.7929000             -0.0077120        
  3      4.7152900              0.0758660        
  4      1.2553000             -0.2266570        
  5      0.6350230             -0.3034970        
  6      0.3175950             -0.0467380        
  7      0.1410540              0.6780350        
  8      0.0604940              0.4528850        
P   8
  1     18.8713000              0.0002690        
  2     11.7929000             -0.0147500        
  3      4.7152900              0.1419370        
  4      1.2553000             -0.5173210        
  5      0.6350230             -0.7179400        
  6      0.3175950              1.3148940        
  7      0.1410540              0.4894290        
  8      0.0604940             -1.0389510        
P   1
  1      0.0256300              1.0000000        
P   1
  1      0.0109000              1.0000000        
D   7
  1     20.8985000              0.0012390        
  2      5.6013400             -0.0091370        
  3      1.9380500              0.0974180        
  4      0.9775120              0.2640250        
  5      0.4697960              0.3520390        
  6      0.2179050              0.3189190        
  7      0.0969170              0.1905900        
D   7
  1     20.8985000             -0.0013190        
  2      5.6013400              0.0096450        
  3      1.9380500             -0.1237060        
  4      0.9775120             -0.3240320        
  5      0.4697960             -0.3217030        
  6      0.2179050              0.1565040        
  7      0.0969170              0.5624300        
D   7
  1     20.8985000              0.0018290        
  2      5.6013400             -0.0134510        
  3      1.9380500              0.2322370        
  4      0.9775120              0.5415760        
  5      0.4697960             -0.1098090        
  6      0.2179050             -0.8826960        
  7      0.0969170              0.1429900        
D   1
  1      0.0403560              1.0000000        
D   1
  1      0.0168000              1.0000000        
F   1
  1      0.9895000              1.0000000        
F   1
  1      0.2652000              1.0000000        
F   1
  1      0.0911000              1.0000000        
G   1
  1      0.5906000              1.0000000        
G   1
  1      0.2101000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Mo
data:
MOLYBDENUM
S   9
  1    170.0690000              0.0004530        
  2     16.7338000             -0.0413800        
  3     10.4587000              0.2326990        
  4      6.5343400             -0.1825190        
  5      3.6793500             -0.4983180        
  6      1.0019200              0.7853790        
  7      0.4631400              0.5013700        
  8      0.1187270              0.0358290        
  9      0.0595140             -0.0140370        
S   9
  1    170.0690000             -0.0001560        
  2     16.7338000              0.0139920        
  3     10.4587000             -0.0809630        
  4      6.5343400              0.0744540        
  5      3.6793500              0.1588830        
  6      1.0019200             -0.3414150        
  7      0.4631400             -0.3366740        
  8      0.1187270              0.3095560        
  9      0.0595140              0.6149970        
S   9
  1    170.0690000             -0.0000750        
  2     16.7338000              0.0015070        
  3     10.4587000             -0.0536740        
  4      6.5343400             -0.0331090        
  5      3.6793500              0.5047010        
  6      1.0019200             -1.3515930        
  7      0.4631400              0.3070100        
  8      0.1187270              2.3973260        
  9      0.0595140             -1.6896850        
S   9
  1    170.0690000             -0.0002980        
  2     16.7338000              0.0209690        
  3     10.4587000             -0.1814220        
  4      6.5343400              0.1285330        
  5      3.6793500              0.7288700        
  6      1.0019200             -3.4647110        
  7      0.4631400              3.8855920        
  8      0.1187270             -1.5475660        
  9      0.0595140             -0.7618020        
S   1
  1      0.0270390              1.0000000        
S   1
  1      0.0123000              1.0000000        
P   8
  1     20.3080000             -0.0015140        
  2     12.6907000              0.0221680        
  3      5.1195000             -0.1743690        
  4      1.3778300              0.4279430        
  5      0.6968240              0.4753060        
  6      0.3473670              0.2174030        
  7      0.1528190              0.0285240        
  8      0.0650490              0.0004610        
P   8
  1     20.3080000             -0.0000830        
  2     12.6907000             -0.0054470        
  3      5.1195000              0.0532030        
  4      1.3778300             -0.1581500        
  5      0.6968240             -0.1918290        
  6      0.3473670             -0.0524490        
  7      0.1528190              0.3447620        
  8      0.0650490              0.5699340        
P   8
  1     20.3080000             -0.0000340        
  2     12.6907000             -0.0086930        
  3      5.1195000              0.0831140        
  4      1.3778300             -0.2494680        
  5      0.6968240             -0.3235300        
  6      0.3473670              0.0156020        
  7      0.1528190              0.6864390        
  8      0.0650490              0.4139530        
P   8
  1     20.3080000              0.0001020        
  2     12.6907000             -0.0158590        
  3      5.1195000              0.1536300        
  4      1.3778300             -0.5873860        
  5      0.6968240             -0.6442110        
  6      0.3473670              1.3803170        
  7      0.1528190              0.3384870        
  8      0.0650490             -0.9969510        
P   1
  1      0.0273390              1.0000000        
P   1
  1      0.0115000              1.0000000        
D   7
  1     22.6032000              0.0013060        
  2      6.3391400             -0.0124380        
  3      2.1776300              0.1035120        
  4      1.1070000              0.2776610        
  5      0.5353720              0.3588570        
  6      0.2489800              0.3092260        
  7      0.1104090              0.1740360        
D   7
  1     22.6032000             -0.0013410        
  2      6.3391400              0.0130470        
  3      2.1776300             -0.1256280        
  4      1.1070000             -0.3434410        
  5      0.5353720             -0.2978970        
  6      0.2489800              0.2001940        
  7      0.1104090              0.5671490        
D   7
  1     22.6032000              0.0020230        
  2      6.3391400             -0.0206910        
  3      2.1776300              0.2714220        
  4      1.1070000              0.5579390        
  5      0.5353720             -0.2102870        
  6      0.2489800             -0.8724070        
  7      0.1104090              0.2634070        
D   1
  1      0.0453770              1.0000000        
D   1
  1      0.0186000              1.0000000        
F   1
  1      1.2203000              1.0000000        
F   1
  1      0.3332000              1.0000000        
F   1
  1      0.1186000              1.0000000        
G   1
  1      0.7324000              1.0000000        
G   1
  1      0.2751000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Tc
data:
TECHNETIUM
S   9
  1    188.5090000              0.0004850        
  2     17.8080000             -0.0430660        
  3     11.1310000              0.2441460        
  4      6.9548300             -0.1935770        
  5      3.9764000             -0.5059760        
  6      1.0938100              0.7962750        
  7      0.5040080              0.4985920        
  8      0.1272060              0.0341460        
  9      0.0630470             -0.0129910        
S   9
  1    188.5090000             -0.0001640        
  2     17.8080000              0.0143460        
  3     11.1310000             -0.0837410        
  4      6.9548300              0.0784280        
  5      3.9764000              0.1569650        
  6      1.0938100             -0.3397950        
  7      0.5040080             -0.3239530        
  8      0.1272060              0.3005360        
  9      0.0630470              0.6094500        
S   9
  1    188.5090000             -0.0001130        
  2     17.8080000              0.0021590        
  3     11.1310000             -0.0586310        
  4      6.9548300             -0.0346400        
  5      3.9764000              0.5239370        
  6      1.0938100             -1.3880530        
  7      0.5040080              0.3582630        
  8      0.1272060              2.2951440        
  9      0.0630470             -1.5928100        
S   9
  1    188.5090000             -0.0004540        
  2     17.8080000              0.0339630        
  3     11.1310000             -0.2396960        
  4      6.9548300              0.2133340        
  5      3.9764000              0.6897390        
  6      1.0938100             -3.4513310        
  7      0.5040080              3.8753210        
  8      0.1272060             -1.6683870        
  9      0.0630470             -0.5242970        
S   1
  1      0.0284080              1.0000000        
S   1
  1      0.0128000              1.0000000        
P   8
  1     21.6444000             -0.0015590        
  2     13.5268000              0.0237090        
  3      5.5426600             -0.1803710        
  4      1.5061100              0.4355170        
  5      0.7616800              0.4764540        
  6      0.3783660              0.2128830        
  7      0.1635880              0.0266430        
  8      0.0689410              0.0001880        
P   8
  1     21.6444000             -0.0000960        
  2     13.5268000             -0.0057220        
  3      5.5426600              0.0539440        
  4      1.5061100             -0.1582580        
  5      0.7616800             -0.1873640        
  6      0.3783660             -0.0448460        
  7      0.1635880              0.3427490        
  8      0.0689410              0.5657040        
P   8
  1     21.6444000             -0.0000390        
  2     13.5268000             -0.0097340        
  3      5.5426600              0.0897940        
  4      1.5061100             -0.2706050        
  5      0.7616800             -0.3378530        
  6      0.3783660              0.0755710        
  7      0.1635880              0.6858690        
  8      0.0689410              0.3823930        
P   8
  1     21.6444000              0.0003340        
  2     13.5268000             -0.0181240        
  3      5.5426600              0.1656770        
  4      1.5061100             -0.6480380        
  5      0.7616800             -0.5825740        
  6      0.3783660              1.4399830        
  7      0.1635880              0.1921730        
  8      0.0689410             -0.9459650        
P   1
  1      0.0286740              1.0000000        
P   1
  1      0.0119000              1.0000000        
D   7
  1     25.3828000              0.0013390        
  2      6.9853800             -0.0132810        
  3      2.4121700              0.1080380        
  4      1.2417700              0.2860310        
  5      0.6052420              0.3608340        
  6      0.2828290              0.3011930        
  7      0.1255600              0.1650010        
D   7
  1     25.3828000             -0.0013560        
  2      6.9853800              0.0137140        
  3      2.4121700             -0.1234670        
  4      1.2417700             -0.3501630        
  5      0.6052420             -0.2873210        
  6      0.2828290              0.2197000        
  7      0.1255600              0.5668830        
D   7
  1     25.3828000              0.0022390        
  2      6.9853800             -0.0238620        
  3      2.4121700              0.3053790        
  4      1.2417700              0.5904270        
  5      0.6052420             -0.3180930        
  6      0.2828290             -0.8455750        
  7      0.1255600              0.3421110        
D   1
  1      0.0514850              1.0000000        
D   1
  1      0.0211000              1.0000000        
F   1
  1      1.4494000              1.0000000        
F   1
  1      0.4015000              1.0000000        
F   1
  1      0.1464000              1.0000000        
G   1
  1      0.8717000              1.0000000        
G   1
  1      0.3410000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Ru
data:
RUTHENIUM
S   9
  1    208.2500000              0.0005230        
  2     18.8471000             -0.0449130        
  3     11.7818000              0.2576260        
  4      7.3619500             -0.2091300        
  5      4.2777100             -0.5106620        
  6      1.1910700              0.8032470        
  7      0.5485680              0.4984140        
  8      0.1386940              0.0337660        
  9      0.0676510             -0.0120940        
S   9
  1    208.2500000             -0.0001750        
  2     18.8471000              0.0148030        
  3     11.7818000             -0.0875270        
  4      7.3619500              0.0842820        
  5      4.2777100              0.1549110        
  6      1.1910700             -0.3381410        
  7      0.5485680             -0.3160050        
  8      0.1386940              0.2835260        
  9      0.0676510              0.6092730        
S   9
  1    208.2500000             -0.0001820        
  2     18.8471000              0.0052730        
  3     11.7818000             -0.0785570        
  4      7.3619500             -0.0138970        
  5      4.2777100              0.5479870        
  6      1.1910700             -1.4980850        
  7      0.5485680              0.4795000        
  8      0.1386940              2.1402540        
  9      0.0676510             -1.4545610        
S   9
  1    208.2500000             -0.0006350        
  2     18.8471000              0.0517470        
  3     11.7818000             -0.3171890        
  4      7.3619500              0.3298480        
  5      4.2777100              0.6270530        
  6      1.1910700             -3.4222090        
  7      0.5485680              3.8479480        
  8      0.1386940             -1.6239260        
  9      0.0676510             -0.6032230        
S   1
  1      0.0301410              1.0000000        
S   1
  1      0.0134000              1.0000000        
P   8
  1     22.7753000             -0.0015440        
  2     14.2340000              0.0257710        
  3      5.9875500             -0.1865980        
  4      1.6392400              0.4427740        
  5      0.8278800              0.4781510        
  6      0.4090100              0.2083690        
  7      0.1718770              0.0246350        
  8      0.0712710             -0.0002190        
P   8
  1     22.7753000             -0.0001480        
  2     14.2340000             -0.0091740        
  3      5.9875500              0.0813740        
  4      1.6392400             -0.2361250        
  5      0.8278800             -0.2943330        
  6      0.4090100              0.0150980        
  7      0.1718770              0.6560890        
  8      0.0712710              0.4389440        
P   8
  1     22.7753000             -0.0000630        
  2     14.2340000             -0.0114610        
  3      5.9875500              0.0999930        
  4      1.6392400             -0.3036410        
  5      0.8278800             -0.3638860        
  6      0.4090100              0.1659350        
  7      0.1718770              0.7005450        
  8      0.0712710              0.3189430        
P   8
  1     22.7753000              0.0011030        
  2     14.2340000             -0.0225190        
  3      5.9875500              0.1821610        
  4      1.6392400             -0.7313300        
  5      0.8278800             -0.4901170        
  6      0.4090100              1.5235390        
  7      0.1718770             -0.0391820        
  8      0.0712710             -0.8661830        
P   1
  1      0.0292260              1.0000000        
P   1
  1      0.0120000              1.0000000        
D   7
  1     25.8838000              0.0015230        
  2      7.5925500             -0.0181620        
  3      2.7129300              0.1096910        
  4      1.3970800              0.2915970        
  5      0.6825650              0.3620440        
  6      0.3193780              0.2975140        
  7      0.1417810              0.1610370        
D   7
  1     25.8838000             -0.0015510        
  2      7.5925500              0.0190350        
  3      2.7129300             -0.1257740        
  4      1.3970800             -0.3632850        
  5      0.6825650             -0.2793510        
  6      0.3193780              0.2457120        
  7      0.1417810              0.5472610        
D   7
  1     25.8838000              0.0026560        
  2      7.5925500             -0.0337600        
  3      2.7129300              0.2929230        
  4      1.3970800              0.6173710        
  5      0.6825650             -0.3625300        
  6      0.3193780             -0.8031580        
  7      0.1417810              0.3154610        
D   1
  1      0.0580170              1.0000000        
D   1
  1      0.0237000              1.0000000        
F   1
  1      1.6965000              1.0000000        
F   1
  1      0.4754000              1.0000000        
F   1
  1      0.1768000              1.0000000        
G   1
  1      1.0311000              1.0000000        
G   1
  1      0.4195000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Rh
data:
RHODIUM
S   9
  1    228.9320000              0.0005680        
  2     19.9087000             -0.0468030        
  3     12.4468000              0.2723670        
  4      7.7782100             -0.2301680        
  5      4.5800600             -0.5095540        
  6      1.2906800              0.8098500        
  7      0.5934140              0.4978760        
  8      0.1491580              0.0331540        
  9      0.0719530             -0.0115130        
S   9
  1    228.9320000             -0.0001860        
  2     19.9087000              0.0151800        
  3     12.4468000             -0.0911300        
  4      7.7782100              0.0911990        
  5      4.5800600              0.1503790        
  6      1.2906800             -0.3344630        
  7      0.5934140             -0.3074430        
  8      0.1491580              0.2695540        
  9      0.0719530              0.6048640        
S   9
  1    228.9320000             -0.0002440        
  2     19.9087000              0.0079290        
  3     12.4468000             -0.0938930        
  4      7.7782100              0.0079360        
  5      4.5800600              0.5418830        
  6      1.2906800             -1.4974880        
  7      0.5934140              0.4948550        
  8      0.1491580              1.9905270        
  9      0.0719530             -1.2260370        
S   9
  1    228.9320000             -0.0007250        
  2     19.9087000              0.0599300        
  3     12.4468000             -0.3549510        
  4      7.7782100              0.3902970        
  5      4.5800600              0.5857430        
  6      1.2906800             -3.3028560        
  7      0.5934140              3.6257170        
  8      0.1491580             -1.2367490        
  9      0.0719530             -1.0070470        
S   1
  1      0.0317520              1.0000000        
S   1
  1      0.0140000              1.0000000        
P   8
  1     24.2117000             -0.0015790        
  2     15.1331000              0.0271980        
  3      6.4472000             -0.1914630        
  4      1.7777600              0.4476580        
  5      0.8990200              0.4777240        
  6      0.4445220              0.2058190        
  7      0.1886740              0.0243520        
  8      0.0785140             -0.0000580        
P   8
  1     24.2117000             -0.0001320        
  2     15.1331000             -0.0065320        
  3      6.4472000              0.0564450        
  4      1.7777600             -0.1610630        
  5      0.8990200             -0.1842580        
  6      0.4445220             -0.0336100        
  7      0.1886740              0.3445440        
  8      0.0785140              0.5595730        
P   8
  1     24.2117000              0.0001470        
  2     15.1331000             -0.0133530        
  3      6.4472000              0.1094800        
  4      1.7777600             -0.3362590        
  5      0.8990200             -0.3686360        
  6      0.4445220              0.2138540        
  7      0.1886740              0.6803790        
  8      0.0785140              0.3077610        
P   8
  1     24.2117000              0.0023040        
  2     15.1331000             -0.0272970        
  3      6.4472000              0.1976470        
  4      1.7777600             -0.8063470        
  5      0.8990200             -0.3874520        
  6      0.4445220              1.5168270        
  7      0.1886740             -0.1135820        
  8      0.0785140             -0.8286130        
P   1
  1      0.0321950              1.0000000        
P   1
  1      0.0132000              1.0000000        
D   7
  1     29.4998000              0.0016770        
  2      7.4043700             -0.0184390        
  3      3.0595900              0.1050760        
  4      1.5820500              0.2937700        
  5      0.7748340              0.3641780        
  6      0.3630560              0.2972650        
  7      0.1610470              0.1599580        
D   7
  1     29.4998000             -0.0017860        
  2      7.4043700              0.0201300        
  3      3.0595900             -0.1279690        
  4      1.5820500             -0.3807800        
  5      0.7748340             -0.2708410        
  6      0.3630560              0.2651630        
  7      0.1610470              0.5378200        
D   7
  1     29.4998000              0.0030290        
  2      7.4043700             -0.0362820        
  3      3.0595900              0.2815510        
  4      1.5820500              0.6384210        
  5      0.7748340             -0.3871850        
  6      0.3630560             -0.7962390        
  7      0.1610470              0.3375180        
D   1
  1      0.0656200              1.0000000        
D   1
  1      0.0267000              1.0000000        
F   1
  1      1.9606000              1.0000000        
F   1
  1      0.5553000              1.0000000        
F   1
  1      0.2095000              1.0000000        
G   1
  1      1.1907000              1.0000000        
G   1
  1      0.5001000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Pd
data:
PALLADIUM
S   9
  1    247.2020000              0.0006240        
  2     20.7937000             -0.0501980        
  3     13.0019000              0.2962420        
  4      8.1256200             -0.2640150        
  5      4.8884200             -0.5037150        
  6      1.3920600              0.8177430        
  7      0.6383820              0.4964090        
  8      0.1588280              0.0323180        
  9      0.0757930             -0.0110230        
S   9
  1    247.2020000             -0.0002000        
  2     20.7937000              0.0158670        
  3     13.0019000             -0.0968700        
  4      8.1256200              0.1017160        
  5      4.8884200              0.1434910        
  6      1.3920600             -0.3291740        
  7      0.6383820             -0.2996310        
  8      0.1588280              0.2591500        
  9      0.0757930              0.5993290        
S   9
  1    247.2020000             -0.0002890        
  2     20.7937000              0.0100490        
  3     13.0019000             -0.1055420        
  4      8.1256200              0.0255180        
  5      4.8884200              0.5196830        
  6      1.3920600             -1.4174220        
  7      0.6383820              0.4318030        
  8      0.1588280              1.8563460        
  9      0.0757930             -0.9626340        
S   9
  1    247.2020000             -0.0008060        
  2     20.7937000              0.0673350        
  3     13.0019000             -0.3972070        
  4      8.1256200              0.4583510        
  5      4.8884200              0.5570950        
  6      1.3920600             -3.2352070        
  7      0.6383820              3.4344500        
  8      0.1588280             -0.8478430        
  9      0.0757930             -1.3772410        
S   1
  1      0.0331840              1.0000000        
S   1
  1      0.0145000              1.0000000        
P   8
  1     24.8824000             -0.0017220        
  2     15.5517000              0.0315340        
  3      6.9234300             -0.2010620        
  4      1.9228600              0.4525720        
  5      0.9711910              0.4799470        
  6      0.4769190              0.2040450        
  7      0.1938660              0.0225170        
  8      0.0787920             -0.0006140        
P   8
  1     24.8824000             -0.0002120        
  2     15.5517000             -0.0068010        
  3      6.9234300              0.0539880        
  4      1.9228600             -0.1486710        
  5      0.9711910             -0.1667440        
  6      0.4769190             -0.0347260        
  7      0.1938660              0.3263210        
  8      0.0787920              0.5599760        
P   8
  1     24.8824000              0.0002580        
  2     15.5517000             -0.0165210        
  3      6.9234300              0.1208050        
  4      1.9228600             -0.3642750        
  5      0.9711910             -0.3807400        
  6      0.4769190              0.2890590        
  7      0.1938660              0.6824540        
  8      0.0787920              0.2585140        
P   8
  1     24.8824000              0.0034320        
  2     15.5517000             -0.0345360        
  3      6.9234300              0.2162500        
  4      1.9228600             -0.8692850        
  5      0.9711910             -0.2962990        
  6      0.4769190              1.5226960        
  7      0.1938660             -0.2638220        
  8      0.0787920             -0.7598920        
P   1
  1      0.0316530              1.0000000        
P   1
  1      0.0127000              1.0000000        
D   7
  1     29.0204000              0.0021720        
  2      6.4114900             -0.0479580        
  3      3.9973600              0.1033430        
  4      1.8874200              0.2932100        
  5      0.9132080              0.3716870        
  6      0.4256750              0.3064560        
  7      0.1877270              0.1666290        
D   7
  1     29.0204000             -0.0023520        
  2      6.4114900              0.0544140        
  3      3.9973600             -0.1263090        
  4      1.8874200             -0.3977950        
  5      0.9132080             -0.2964330        
  6      0.4256750              0.2617170        
  7      0.1877270              0.5376890        
D   7
  1     29.0204000              0.0037610        
  2      6.4114900             -0.0967630        
  3      3.9973600              0.2519190        
  4      1.8874200              0.7039300        
  5      0.9132080             -0.3283750        
  6      0.4256750             -0.8381000        
  7      0.1877270              0.3242530        
D   1
  1      0.0757900              1.0000000        
D   1
  1      0.0306000              1.0000000        
F   1
  1      2.2329000              1.0000000        
F   1
  1      0.6384000              1.0000000        
F   1
  1      0.2444000              1.0000000        
G   1
  1      1.3721000              1.0000000        
G   1
  1      0.5979000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Ag
data:
SILVER
S   9
  1    222.6450000              0.0007000        
  2     20.1725000             -0.0798090        
  3     12.7197000              0.4589790        
  4      8.0021100             -0.5218260        
  5      5.0205300             -0.4075440        
  6      1.5208500              0.8414580        
  7      0.6949200              0.4956480        
  8      0.1729330              0.0276600        
  9      0.0818970             -0.0086430        
S   9
  1    222.6450000             -0.0002080        
  2     20.1725000              0.0228050        
  3     12.7197000             -0.1373250        
  4      8.0021100              0.1730850        
  5      5.0205300              0.1057550        
  6      1.5208500             -0.3140630        
  7      0.6949200             -0.2985340        
  8      0.1729330              0.2313240        
  9      0.0818970              0.5969110        
S   9
  1    222.6450000             -0.0002500        
  2     20.1725000              0.0210250        
  3     12.7197000             -0.1682510        
  4      8.0021100              0.1442000        
  5      5.0205300              0.4139110        
  6      1.5208500             -1.1739400        
  7      0.6949200              0.1871810        
  8      0.1729330              1.7116850        
  9      0.0818970             -0.5350550        
S   9
  1    222.6450000             -0.0007140        
  2     20.1725000              0.0726550        
  3     12.7197000             -0.4696600        
  4      8.0021100              0.5845510        
  5      5.0205300              0.5663560        
  6      1.5208500             -3.2222430        
  7      0.6949200              3.1502630        
  8      0.1729330             -0.1517250        
  9      0.0818970             -1.9921310        
S   1
  1      0.0351900              1.0000000        
S   1
  1      0.0151000              1.0000000        
P   8
  1     22.0490000             -0.0058860        
  2     13.8356000              0.0763570        
  3      7.6299400             -0.2661720        
  4      2.1037200              0.4622010        
  5      1.0626200              0.4894950        
  6      0.5193830              0.2000890        
  7      0.2051990              0.0193450        
  8      0.0829790             -0.0007170        
P   8
  1     22.0490000              0.0005940        
  2     13.8356000             -0.0170800        
  3      7.6299400              0.0679410        
  4      2.1037200             -0.1427200        
  5      1.0626200             -0.1683930        
  6      0.5193830             -0.0329600        
  7      0.2051990              0.3267400        
  8      0.0829790              0.5580540        
P   8
  1     22.0490000              0.0022350        
  2     13.8356000             -0.0383630        
  3      7.6299400              0.1454190        
  4      2.1037200             -0.3278470        
  5      1.0626200             -0.3817440        
  6      0.5193830              0.2524550        
  7      0.2051990              0.6915130        
  8      0.0829790              0.2763110        
P   8
  1     22.0490000              0.0087290        
  2     13.8356000             -0.0828090        
  3      7.6299400              0.2865900        
  4      2.1037200             -0.8760860        
  5      1.0626200             -0.3443670        
  6      0.5193830              1.5334530        
  7      0.2051990             -0.2330540        
  8      0.0829790             -0.7471730        
P   1
  1      0.0331440              1.0000000        
P   1
  1      0.0132000              1.0000000        
D   7
  1     73.2665000              0.0004510        
  2     18.7729000              0.0059840        
  3     10.9237000             -0.0189680        
  4      3.0019700              0.1923860        
  5      1.4717700              0.3721720        
  6      0.6847640              0.3721880        
  7      0.3003970              0.2300660        
D   7
  1     73.2665000             -0.0006060        
  2     18.7729000             -0.0075860        
  3     10.9237000              0.0246380        
  4      3.0019700             -0.3135690        
  5      1.4717700             -0.5000300        
  6      0.6847640              0.1211390        
  7      0.3003970              0.5946850        
D   7
  1     73.2665000              0.0004890        
  2     18.7729000              0.0155170        
  3     10.9237000             -0.0470560        
  4      3.0019700              0.6569190        
  5      1.4717700              0.2238260        
  6      0.6847640             -1.1068170        
  7      0.3003970              0.1657200        
D   1
  1      0.1201550              1.0000000        
D   1
  1      0.0481000              1.0000000        
F   1
  1      2.5431000              1.0000000        
F   1
  1      0.7381000              1.0000000        
F   1
  1      0.2889000              1.0000000        
G   1
  1      1.5751000              1.0000000        
G   1
  1      0.7090000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Cd
data:
CADMIUM
S   9
  1    257.4970000              0.0007680        
  2     21.3546000             -0.0781940        
  3     13.4806000              0.4609280        
  4      8.4865100             -0.5362100        
  5      5.3255100             -0.4008230        
  6      1.6268600              0.8553620        
  7      0.7404690              0.4898680        
  8      0.1809330              0.0220290        
  9      0.0850960             -0.0083600        
S   9
  1    257.4970000             -0.0002310        
  2     21.3546000              0.0222790        
  3     13.4806000             -0.1382050        
  4      8.4865100              0.1777840        
  5      5.3255100              0.1056950        
  6      1.6268600             -0.3259540        
  7      0.7404690             -0.2993250        
  8      0.1809330              0.2821000        
  9      0.0850960              0.6020440        
S   9
  1    257.4970000              0.0004270        
  2     21.3546000             -0.0241760        
  3     13.4806000              0.2190290        
  4      8.4865100             -0.1984150        
  5      5.3255100             -0.5647670        
  6      1.6268600              1.8215160        
  7      0.7404690             -0.8098690        
  8      0.1809330             -1.9098510        
  9      0.0850960              1.4360880        
S   9
  1    257.4970000              0.0014390        
  2     21.3546000             -0.1719290        
  3     13.4806000              0.9499110        
  4      8.4865100             -1.5172470        
  5      5.3255100              0.1055120        
  6      1.6268600              3.3939830        
  7      0.7404690             -4.0474090        
  8      0.1809330              2.4869710        
  9      0.0850960             -0.5824690        
S   1
  1      0.0363840              1.0000000        
S   1
  1      0.0156000              1.0000000        
P   8
  1    243.1650000              0.0001130        
  2     13.9588000              0.0696720        
  3      8.3100100             -0.2536750        
  4      2.2020000              0.4824920        
  5      1.1007200              0.4845500        
  6      0.5359750              0.1796400        
  7      0.2136540              0.0152290        
  8      0.0854690             -0.0001880        
P   8
  1    243.1650000             -0.0000370        
  2     13.9588000             -0.0165070        
  3      8.3100100              0.0636620        
  4      2.2020000             -0.1465210        
  5      1.1007200             -0.1561870        
  6      0.5359750             -0.0273550        
  7      0.2136540              0.3226010        
  8      0.0854690              0.5566980        
P   8
  1    243.1650000             -0.0000610        
  2     13.9588000             -0.0330520        
  3      8.3100100              0.1255300        
  4      2.2020000             -0.3052730        
  5      1.1007200             -0.3223690        
  6      0.5359750              0.1819080        
  7      0.2136540              0.6863790        
  8      0.0854690              0.3216860        
P   8
  1    243.1650000             -0.0000860        
  2     13.9588000             -0.0719040        
  3      8.3100100              0.2712270        
  4      2.2020000             -0.9039590        
  5      1.1007200             -0.2760210        
  6      0.5359750              1.4946140        
  7      0.2136540             -0.2070140        
  8      0.0854690             -0.7304040        
P   1
  1      0.0338230              1.0000000        
P   1
  1      0.0134000              1.0000000        
D   7
  1     86.0666000              0.0004430        
  2     22.6386000              0.0050060        
  3     12.1384000             -0.0160770        
  4      3.4408100              0.1771520        
  5      1.7176100              0.3666560        
  6      0.8148490              0.3772260        
  7      0.3660070              0.2339200        
D   7
  1     86.0666000              0.0006330        
  2     22.6386000              0.0073050        
  3     12.1384000             -0.0238720        
  4      3.4408100              0.3340440        
  5      1.7176100              0.5448850        
  6      0.8148490             -0.1745820        
  7      0.3660070             -0.6047310        
D   7
  1     86.0666000             -0.0003260        
  2     22.6386000             -0.0146770        
  3     12.1384000              0.0459900        
  4      3.4408100             -0.6525580        
  5      1.7176100             -0.2130730        
  6      0.8148490              1.1468110        
  7      0.3660070             -0.2158710        
D   1
  1      0.1502820              1.0000000        
D   1
  1      0.0617000              1.0000000        
F   1
  1      2.9086000              1.0000000        
F   1
  1      0.8508000              1.0000000        
F   1
  1      0.3389000              1.0000000        
G   1
  1      1.8019000              1.0000000        
G   1
  1      0.8344000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: In
data:
INDIUM
S   9
  1   2378.0400000              0.0000920        
  2    360.9980000              0.0004790        
  3     45.6335000              0.0125760        
  4     28.5149000             -0.0884220        
  5     17.8220000              0.2522560        
  6      6.6299000             -0.7190570        
  7      1.7095400              0.8596060        
  8      0.7984450              0.4740660        
  9      0.0435410              0.0017710        
S   9
  1   2378.0400000              0.0000280        
  2    360.9980000              0.0001990        
  3     45.6335000              0.0018350        
  4     28.5149000             -0.0201770        
  5     17.8220000              0.0720460        
  6      6.6299000             -0.2449900        
  7      1.7095400              0.3932400        
  8      0.7984450              0.3284130        
  9      0.0435410             -0.2018870        
S   1
  1      0.2047370              1.0000000        
S   1
  1      0.0966770              1.0000000        
S   1
  1      0.0518000              1.0000000        
S   1
  1      0.0180000              1.0000000        
P   9
  1    266.9020000              0.0001080        
  2     14.7312000              0.0736840        
  3      8.8277900             -0.2642980        
  4      2.3595300              0.4947510        
  5      1.1759100              0.4936840        
  6      0.5675680              0.1638510        
  7      0.2129400              0.0100830        
  8      0.0828070             -0.0002200        
  9      0.0320770              0.0001980        
P   9
  1    266.9020000             -0.0000320        
  2     14.7312000             -0.0152100        
  3      8.8277900              0.0579220        
  4      2.3595300             -0.1300470        
  5      1.1759100             -0.1371410        
  6      0.5675680             -0.0287310        
  7      0.2129400              0.3016610        
  8      0.0828070              0.5566390        
  9      0.0320770              0.2912400        
P   1
  1      0.2640000              1.0000000        
P   1
  1      0.0416000              1.0000000        
P   1
  1      0.0124000              1.0000000        
D   7
  1    117.2790000              0.0002810        
  2     32.6865000              0.0024780        
  3     13.1906000             -0.0124390        
  4      4.0182100              0.1400700        
  5      2.1494800              0.3303050        
  6      1.0912600              0.3753580        
  7      0.5319410              0.2582690        
D   1
  1      0.2436870              1.0000000        
D   1
  1      0.0907000              1.0000000        
D   1
  1      0.0302000              1.0000000        
F   1
  1      0.2549000              1.0000000        
F   1
  1      0.0895000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Sn
data:
TIN
S   9
  1   3672.4000000              0.0001170        
  2    558.1430000              0.0006870        
  3    114.0890000              0.0021300        
  4     31.4006000             -0.0376690        
  5     19.6318000              0.1591490        
  6      6.7720500             -0.6517540        
  7      1.8335100              0.8376920        
  8      0.8777150              0.4884260        
  9      0.0517570              0.0018720        
S   9
  1   3672.4000000              0.0000430        
  2    558.1430000              0.0003070        
  3    114.0890000              0.0004960        
  4     31.4006000             -0.0091050        
  5     19.6318000              0.0498980        
  6      6.7720500             -0.2498540        
  7      1.8335100              0.4440970        
  8      0.8777150              0.3520250        
  9      0.0517570             -0.1655790        
S   1
  1      0.2373960              1.0000000        
S   1
  1      0.1120680              1.0000000        
S   1
  1      0.0638000              1.0000000        
S   1
  1      0.0251000              1.0000000        
P   9
  1    216.9700000              0.0002260        
  2     20.9102000              0.0229170        
  3      8.7961100             -0.1971460        
  4      2.5673700              0.4679170        
  5      1.3145100              0.4960430        
  6      0.6535910              0.1766100        
  7      0.2721500              0.0128500        
  8      0.1107360              0.0001190        
  9      0.0440340              0.0001730        
P   9
  1    216.9700000             -0.0000810        
  2     20.9102000             -0.0054570        
  3      8.7961100              0.0530050        
  4      2.5673700             -0.1546650        
  5      1.3145100             -0.1589400        
  6      0.6535910             -0.0497030        
  7      0.2721500              0.3271270        
  8      0.1107360              0.5670890        
  9      0.0440340              0.2642970        
P   1
  1      0.3451000              1.0000000        
P   1
  1      0.0568000              1.0000000        
P   1
  1      0.0202000              1.0000000        
D   7
  1    130.2430000              0.0003190        
  2     36.7762000              0.0026780        
  3     14.6321000             -0.0101090        
  4      4.6969500              0.1197680        
  5      2.5307800              0.3226000        
  6      1.3017400              0.3842380        
  7      0.6465750              0.2653580        
D   1
  1      0.3023160              1.0000000        
D   1
  1      0.1160000              1.0000000        
D   1
  1      0.0425000              1.0000000        
F   1
  1      0.2822000              1.0000000        
F   1
  1      0.1093000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Sb
data:
ANTIMONY
S   9
  1   3928.3300000              0.0001540        
  2    593.8890000              0.0009310        
  3    120.1850000              0.0028210        
  4     29.5140000             -0.0553190        
  5     18.4422000              0.2433120        
  6      7.4757100             -0.7383240        
  7      1.9513600              0.8663100        
  8      0.9522580              0.4713110        
  9      0.0626280              0.0013620        
S   9
  1   3928.3300000              0.0000620        
  2    593.8890000              0.0004280        
  3    120.1850000              0.0008770        
  4     29.5140000             -0.0157130        
  5     18.4422000              0.0830030        
  6      7.4757100             -0.2954330        
  7      1.9513600              0.4816030        
  8      0.9522580              0.3837680        
  9      0.0626280             -0.1674290        
S   1
  1      0.2879680              1.0000000        
S   1
  1      0.1363960              1.0000000        
S   1
  1      0.0764000              1.0000000        
S   1
  1      0.0304000              1.0000000        
P   9
  1    210.4710000              0.0002640        
  2     16.1414000              0.0799050        
  3      9.8253000             -0.2769490        
  4      2.7526700              0.4836600        
  5      1.4214800              0.5006970        
  6      0.7162460              0.1665980        
  7      0.3202050              0.0119690        
  8      0.1350880              0.0002790        
  9      0.0551300             -0.0000050        
P   9
  1    210.4710000             -0.0001020        
  2     16.1414000             -0.0217610        
  3      9.8253000              0.0806610        
  4      2.7526700             -0.1746280        
  5      1.4214800             -0.1841540        
  6      0.7162460             -0.0534720        
  7      0.3202050              0.3583120        
  8      0.1350880              0.5683580        
  9      0.0551300              0.2383430        
P   1
  1      0.4332000              1.0000000        
P   1
  1      0.0737200              1.0000000        
P   1
  1      0.0271000              1.0000000        
D   7
  1    135.7750000              0.0003830        
  2     38.7746000              0.0030350        
  3     13.4922000             -0.0114660        
  4      5.0832700              0.1159020        
  5      2.7895800              0.3212690        
  6      1.4615900              0.3870740        
  7      0.7408450              0.2624240        
D   1
  1      0.3531300              1.0000000        
D   1
  1      0.1393000              1.0000000        
D   1
  1      0.0520000              1.0000000        
F   1
  1      0.3244000              1.0000000        
F   1
  1      0.1223000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Te
data:
TELLURIUM
S   9
  1   5324.9800000              0.0002030        
  2    803.6740000              0.0013120        
  3    175.1460000              0.0038220        
  4     29.6182000             -0.0452470        
  5     18.5344000              0.2468860        
  6      7.9615000             -0.7501600        
  7      2.0653900              0.8794950        
  8      1.0245700              0.4581140        
  9      0.0720190              0.0010900        
S   9
  1   5324.9800000             -0.0000930        
  2    803.6740000             -0.0006440        
  3    175.1460000             -0.0016200        
  4     29.6182000              0.0122950        
  5     18.5344000             -0.0883860        
  6      7.9615000              0.3181100        
  7      2.0653900             -0.5307770        
  8      1.0245700             -0.3968780        
  9      0.0720190              0.1561030        
S   1
  1      0.3338430              1.0000000        
S   1
  1      0.1578110              1.0000000        
S   1
  1      0.0884000              1.0000000        
S   1
  1      0.0354000              1.0000000        
P   9
  1    193.7750000              0.0004000        
  2     17.5508000              0.0686080        
  3     10.1951000             -0.2665700        
  4      2.9737700              0.4735330        
  5      1.5564700              0.5102310        
  6      0.7875460              0.1675130        
  7      0.3684730              0.0117410        
  8      0.1542730              0.0011710        
  9      0.0619050              0.0000750        
P   9
  1    193.7750000             -0.0001670        
  2     17.5508000             -0.0200760        
  3     10.1951000              0.0844810        
  4      2.9737700             -0.1888350        
  5      1.5564700             -0.2053640        
  6      0.7875460             -0.0507390        
  7      0.3684730              0.3853020        
  8      0.1542730              0.5591880        
  9      0.0619050              0.2313120        
P   1
  1      0.5043000              1.0000000        
P   1
  1      0.0815000              1.0000000        
P   1
  1      0.0306000              1.0000000        
D   7
  1    142.6170000              0.0004610        
  2     41.0605000              0.0035350        
  3     13.0622000             -0.0118350        
  4      5.7251500              0.1059670        
  5      3.1338100              0.3189520        
  6      1.6568200              0.3923070        
  7      0.8515750              0.2640890        
D   1
  1      0.4121280              1.0000000        
D   1
  1      0.1651000              1.0000000        
D   1
  1      0.0643000              1.0000000        
F   1
  1      0.3494000              1.0000000        
F   1
  1      0.1413000              1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: I
data:
IODINE
S   9
  1      5.546500E+03           1.560000E-04     
  2      8.382140E+02           9.860000E-04     
  3      1.821870E+02           2.792000E-03     
  4      3.121230E+01          -4.325100E-02     
  5      1.953140E+01           2.341340E-01     
  6      8.240990E+00          -7.509430E-01     
  7      2.194550E+00           8.829680E-01     
  8      1.109110E+00           4.620610E-01     
  9      8.106100E-02           1.102000E-03     
S   9
  1      5.546500E+03          -7.300000E-05     
  2      8.382140E+02          -5.080000E-04     
  3      1.821870E+02          -1.158000E-03     
  4      3.121230E+01           1.219300E-02     
  5      1.953140E+01          -8.785400E-02     
  6      8.240990E+00           3.382000E-01     
  7      2.194550E+00          -5.765500E-01     
  8      1.109110E+00          -4.092980E-01     
  9      8.106100E-02           1.432310E-01     
S   1
  1      3.746410E-01           1.0000000        
S   1
  1      1.770800E-01           1.0000000        
S   1
  1      1.001000E-01           1.0000000        
S   1
  1      4.120000E-02           1.0000000        
P   9
  1      1.889880E+02           5.850000E-04     
  2      2.128680E+01           3.692300E-02     
  3      1.003960E+01          -2.353240E-01     
  4      3.451800E+00           3.414830E-01     
  5      1.974560E+00           5.347880E-01     
  6      1.024200E+00           2.651410E-01     
  7      4.494370E-01           2.578700E-02     
  8      1.866480E-01           5.220000E-04     
  9      7.348100E-02           6.060000E-04     
P   9
  1      1.889880E+02          -2.560000E-04     
  2      2.128680E+01          -1.168200E-02     
  3      1.003960E+01           8.319200E-02     
  4      3.451800E+00          -1.569700E-01     
  5      1.974560E+00          -2.245180E-01     
  6      1.024200E+00          -1.144510E-01     
  7      4.494370E-01           3.753560E-01     
  8      1.866480E-01           5.751360E-01     
  9      7.348100E-02           2.459170E-01     
P   1
  1      5.981000E-01           1.0000000        
P   1
  1      9.618000E-02           1.0000000        
P   1
  1      3.590000E-02           1.0000000        
D   7
  1      1.326620E+02           5.720000E-04     
  2      3.760540E+01           4.402000E-03     
  3      1.038910E+01          -4.092200E-02     
  4      6.490170E+00           9.966100E-02     
  5      3.454510E+00           3.226630E-01     
  6      1.844130E+00           4.003430E-01     
  7      9.624780E-01           2.683060E-01     
D   1
  1      4.728530E-01           1.0000000        
D   1
  1      1.932000E-01           1.0000000        
D   1
  1      7.820000E-02           1.0000000        
F   1
  1      4.064000E-01           1.0000000        
F   1
  1      1.848000E-01           1.0000000        


name: aug-cc-pVTZ-PP
description: VTZPD Valence Triple Zeta + Polarization on All Atoms
elt: Xe
data:
XENON
S   9
  1   6456.4000000              0.0002500        
  2    974.0610000              0.0016300        
  3    214.4290000              0.0047330        
  4     31.3308000             -0.0336990        
  5     19.6130000              0.2439310        
  6      8.8860900             -0.7646530        
  7      2.3250800              0.9007940        
  8      1.1842200              0.4415130        
  9      0.0921780              0.0008510        
S   9
  1   6456.4000000             -0.0001300        
  2    974.0610000             -0.0008850        
  3    214.4290000             -0.0023580        
  4     31.3308000              0.0072910        
  5     19.6130000             -0.0926390        
  6      8.8860900              0.3537950        
  7      2.3250800             -0.6158300        
  8      1.1842200             -0.4130600        
  9      0.0921780              0.1423370        
S   1
  1      0.4268540              1.0000000        
S   1
  1      0.2016450              1.0000000        
S   1
  1      0.1143000              1.0000000        
S   1
  1      0.0476000              1.0000000        
P   9
  1    191.1700000              0.0007650        
  2     22.5178000              0.0369520        
  3     10.0604000             -0.2806880        
  4      5.5576200              0.1427170        
  5      2.6962500              0.6356540        
  6      1.3076400              0.3932570        
  7      0.5306750              0.0410560        
  8      0.2224610             -0.0022510        
  9      0.0868810              0.0007740        
P   9
  1    191.1700000             -0.0003290        
  2     22.5178000             -0.0127810        
  3     10.0604000              0.1082740        
  4      5.5576200             -0.0720510        
  5      2.6962500             -0.2845800        
  6      1.3076400             -0.1852050        
  7      0.5306750              0.3583360        
  8      0.2224610              0.5883940        
  9      0.0868810              0.2572450        
P   1
  1      0.6953000              1.0000000        
P   1
  1      0.1135000              1.0000000        
P   1
  1      0.0420000              1.0000000        
D   7
  1    142.9710000              0.0007360        
  2     41.3057000              0.0053720        
  3     10.9222000             -0.0288270        
  4      6.8240800              0.1199100        
  5      3.6669600              0.3324640        
  6      1.9828900              0.3892090        
  7      1.0539900              0.2483590        
D   1
  1      0.5299030              1.0000000        
D   1
  1      0.2192000              1.0000000        
D   1
  1      0.0917000              1.0000000        
F   1
  1      0.4779000              1.0000000        
F   1
  1      0.2287000              1.0000000        


