########################################################################################
#                                                                                      #
#                  Gaussian basis sets for excited-state calculations                  #
#                   like TDDFT, GW, GW+BSE with GTH pseudopotentials                   #
#                                                                                      #
# ######################################################################################
#                                                                                      #
#  Generation recipe: use existing basis set (e.g. SZV-MOLOPT-GTH) and add for each    #
#  ℓ quantum number, 0 ≤ ℓ ≤ ℓ_max one contracted Gaussian.                            #
#                                                                                      #
#  Example: Carbon SZV-MOLOPT-GTH: 1x s, 1x p;                                         #
#                                                                                      #
#           Carbon aug-SZV-MOLOPT-GTH-tier-1 = SZV-MOLOPT-GTH + 1x s + 1x p            #
#                                            = 2x s + 2x p                             #
#                                                                                      #
#           Carbon aug-SZV-MOLOPT-GTH-tier-2 = SZV-MOLOPT-GTH + 1x s + 1x p + 1x d     #
#                                            = 2x s + 2x p + 1x d                      #
#                                                                                      #
#  Optimize contraction coefficients of added Gaussian for molecular set to get        #
#  GW+BSE excitation energies (5 lowest) in good agreement with complete basis limit.  #
#  In this way, Gaussian exponents for empty molecular orbitals are optimized.         #
#  This also means that the convergence of the total energy is expected to be of       #
#  similar quality as the original, unaugmented basis set.                             #
#  Also, the condition number is optimized to avoid issues regarding SCF convergence   #
#  of large molecules and solids.                                                      #
#                                                                                      #
#  Please use corresponding RI basis sets from                                         #
#  BASIS_GTH_MOLOPT_AUG_for_excited_states_RI                                          #
#                                                                                      #
#  Contact: Jan Wilhelm, jan.wilhelm@ur.de                                             #
#                                                                                      #
########################################################################################

# basis set size: 3 s-functions, 1 p-function, making in total 6 basis functions
H  aug-SZV-MOLOPT-GTH-tier-1
1
   2 0 1 6 3 1
 0.0821931844 -0.1316128615 -0.2927993858  0.2139998661  2.6375920948
 0.1200000000  0.0000000000 -0.7974173332 -0.2363837584 -1.8587357952
 0.2391161505 -0.4531821866 -0.9859963184  0.0035165428  0.5290056906
 0.7915015391 -0.4438188612 -0.0208218805 -0.0066795283 -0.0107192155
 2.6802228681 -0.1222022121  0.0000000000  0.0000000000  0.0000000000
10.0684682285 -0.0339174449  0.0000000000  0.0000000000  0.0000000000

# basis set size: 3 s-functions, 1 p-function, making in total 6 basis functions
H  aug-SZV-MOLOPT-GTH-tier-2-SR
1
   2 0 1 6 3 1
 0.0821931844 -0.1316128615  0.4071355144  0.2139998661  2.2917775933
 0.1200000000  0.0000000000 -1.1396403982 -0.2363837584 -1.8794183880
 0.2391161505 -0.4531821866 -0.9969753315  0.0035165428  0.4005718804
 0.7915015391 -0.4438188612 -0.0208218805 -0.0066795283 -0.0107192155
 2.6802228681 -0.1222022121  0.0000000000  0.0000000000  0.0000000000
10.0684682285 -0.0339174449  0.0000000000  0.0000000000  0.0000000000

# accuracy on lowest five BSE excitation energies in Thiel's set: 0.052 eV
# basis set size: 3 s-functions, 1 p-function, making in total 6 basis functions
 H  aug-SZV-MOLOPT-GTH-tier-2
1
 2 0 1 7 3 1
 0.0500000000  0.0000000000  2.2953872391 -0.3797803180  0.8332346902
 0.0821931844 -0.1316128615  0.7105127788  0.9445042476 -0.1802547298
 0.2391161505 -0.4531821866 -0.0827391097 -0.1645689441  0.1050920722
 0.4500000000  0.0000000000 -0.6173002824 -0.0475184402  0.0186448906
 0.7915015391 -0.4438188612 -0.1145779508 -0.0308328655 -0.0034678020
 2.6802228681 -0.1222022121  0.0000037538 -0.0435903941  0.0042741062
10.0684682285 -0.0339174449  0.0000000000  0.0000000000  0.0000000000

# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
# aug-DZVP-MOLOPT-GTH-tier-1 is identical to aug-DZVP-MOLOPT-GTH-tier-2
 H  aug-DZVP-MOLOPT-GTH-tier-2
1
  2 0 1 6 3 2
 0.0400000000  0.0000000000  0.0000000000 -0.6814257167  0.0000000000  1.9664233722
 0.0821931844 -0.1316128615  0.5227087380  0.6595339523  0.8690318540 -2.7599647638
 0.2391161505 -0.4531821866  0.0494796212 -0.1998406218  0.5479196782 -0.7722291742
 0.7915015391 -0.4438188612 -1.1557071155 -0.0288817150  0.4771832409 -0.0431407499
 2.6802228681 -0.1222022121  0.8433183289  0.0000000000  0.1224495665  0.0000000000
10.0684682285 -0.0339174449  0.0591937755  0.0000000000  0.0099051344  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, making in total 13 basis functions
 H  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 1 7 4 3
  0.0217082436 -0.0011251955 -0.0596931713  0.0354351506  0.5000000000  0.1201013165  0.1778769886  1.0169955069 -0.3483071601
  0.0669180040  0.0371481214  0.4387031330 -0.0998639441 -0.2714988722  0.8929712087  0.0375864036  0.5000000000  0.7828480139
  0.2479185642  0.3245524326  0.5903632167 -0.2282964048 -0.1744336405  0.8033850182 -0.3027082652 -1.3947063002  0.0735592995
  0.7168145897  0.3794488946 -0.4185875483  0.6886086034  0.0354526340  0.6462079731  0.5816515974 -0.0235760458  0.1698485988
  1.4468842684  0.1288626753  0.0112426847 -0.2958759001 -0.0260687280  0.4447094985 -0.4848908077  0.0719580565  1.0004101913
  3.7007585628  0.0798254900 -0.0564490711  0.0030350274  0.0000000000  0.0581407941 -0.0235249001  0.0000000000  0.0952448889
 11.4780003399  0.0249162432 -0.0125124214 -0.0139297310  0.0000000000  0.0245109182 -0.0164972546  0.0000000000  0.0137831516

# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
 H  aug-TZVP-MOLOPT-GTH-tier-2
1
 2 0 2 7 4 3 2
 0.0217082436 -0.0011251955 -0.0596931713  0.0354351506  0.5000000000  0.1201013165  0.1778769886  1.0169955069 -0.3483071601  0.3915907613
 0.0669180040  0.0371481214  0.4387031330 -0.0998639441 -0.2714988722  0.8929712087  0.0375864036  0.5000000000  0.7828480139  0.9088885870
 0.2479185642  0.3245524326  0.5903632167 -0.2282964048 -0.1744336405  0.8033850182 -0.3027082652 -1.3947063002  0.0735592995  0.5000000000
 0.7168145897  0.3794488946 -0.4185875483  0.6886086034  0.0354526340  0.6462079731  0.5816515974 -0.0235760458  0.1698485988 -0.0918686465
 1.4468842684  0.1288626753  0.0112426847 -0.2958759001 -0.0260687280  0.4447094985 -0.4848908077  0.0719580565  1.0004101913 -0.0778254234
 3.7007585628  0.0798254900 -0.0564490711  0.0030350274  0.0000000000  0.0581407941 -0.0235249001  0.0000000000  0.0952448889  0.0000000000
11.4780003399  0.0249162432 -0.0125124214 -0.0139297310  0.0000000000  0.0245109182 -0.0164972546  0.0000000000  0.0137831516  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  He8, He4, He6, He10 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 2.19 eV
# basis set size: 2 s-functions, making in total 2 basis functions
He  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 0 6 2
 0.110000  0.000000  0.304929
 0.222223 -0.270872 -0.356004
 0.350000  0.000000  0.178200
 0.777509 -0.356166 -0.033749
 2.784478 -0.186998  0.000000
11.042785 -0.057709  0.000000

# average deviation of 5 lowest BSE exc. energies of  He8, He4, He6, He10 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.21 eV
# basis set size: 2 s-functions, 1 p-function, making in total 5 basis functions
He  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 1 6 2 1
 0.110000  0.000000  0.321338  0.316760
 0.222223 -0.270872 -0.048091 -0.035511
 0.350000  0.000000 -0.008950  0.004466
 0.777509 -0.356166  0.007585 -0.000126
 2.784478 -0.186998  0.000000  0.000000
11.042785 -0.057709  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
He  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 1 7 3 2
  0.0800000000  0.0000000000  0.0000000000  0.9313730000  0.0000000000  0.1257480000
  0.1460560000 -0.4204210000 -0.8680420000  0.6624790000 -0.0864490000 -0.0467930000
  0.2200000000  0.0000000000  0.0000000000 -0.1805670000  0.0000000000 -0.0005400000
  0.4262050000 -0.6834830000  0.1123240000  0.0678560000  0.8137100000  0.0002240000
  1.2788490000 -0.5380480000  0.4269920000  0.0893800000  0.5637510000  0.0005640000
  4.0327330000 -0.2454870000  0.2100010000  0.0000000000 -0.0302950000  0.0000000000
 13.0150040000 -0.0796080000  0.0863910000  0.0000000000  0.1080280000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  He8, He4, He6, He10 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
He  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 2 7 3 2 1
 0.080000  0.000000  0.000000  0.931373  0.000000  0.125748 -0.525682
 0.146056 -0.420421 -0.868042  0.662479 -0.086449 -0.046793  2.119328
 0.220000  0.000000  0.000000 -0.180567  0.000000 -0.000540  2.208866
 0.426205 -0.683483  0.112324  0.067856  0.813710  0.000224  0.071690
 1.278849 -0.538048  0.426992  0.089380  0.563751  0.000564  0.016556
 4.032733 -0.245487  0.210001  0.000000 -0.030295  0.000000  0.000000
13.015004 -0.079608  0.086391  0.000000  0.108028  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
He  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 4 3 2
  0.0800000000  0.0000000000  0.0000000000  0.0000000000  0.8067000000  0.0000000000  0.0000000000  0.1259120000  0.0000000000 -0.1762370000
  0.1460560000 -0.4204210000 -0.8680420000  0.1991200000  0.7265010000 -0.0864490000  0.3979640000 -0.0460720000 -0.1014110000  1.2408170000
  0.2200000000  0.0000000000  0.0000000000  0.0000000000 -0.5724280000  0.0000000000  0.0000000000  0.0002720000  0.0000000000  0.1109880000
  0.4262050000 -0.6834830000  0.1123240000 -0.5806530000 -0.0857380000  0.8137100000  0.0434800000  0.0003430000  0.9706870000 -1.0098840000
  1.2788490000 -0.5380480000  0.4269920000  0.6763890000 -0.0018940000  0.5637510000 -0.1728880000  0.0000350000  0.1057600000  0.1596400000
  4.0327330000 -0.2454870000  0.2100010000 -0.0772400000  0.0000000000 -0.0302950000  0.0229400000  0.0000000000  0.0183420000  0.0000000000
 13.0150040000 -0.0796080000  0.0863910000 -0.3996570000  0.0000000000  0.1080280000  0.8996210000  0.0000000000  0.1896340000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  He8, He4, He6, He10 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
He  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 4 3 2 1
 0.080000  0.000000  0.000000  0.000000  0.806700  0.000000  0.000000  0.125912  0.000000 -0.176237  1.192340
 0.146056 -0.420421 -0.868042  0.199120  0.726501 -0.086449  0.397964 -0.046072 -0.101411  1.240817 -0.561287
 0.220000  0.000000  0.000000  0.000000 -0.572428  0.000000  0.000000  0.000272  0.000000  0.110988  0.136562
 0.426205 -0.683483  0.112324 -0.580653 -0.085738  0.813710  0.043480  0.000343  0.970687 -1.009884  0.105697
 1.278849 -0.538048  0.426992  0.676389 -0.001894  0.563751 -0.172888  0.000035  0.105760  0.159640  0.099931
 4.032733 -0.245487  0.210001 -0.077240  0.000000 -0.030295  0.022940  0.000000  0.018342  0.000000  0.000000
13.015004 -0.079608  0.086391 -0.399657  0.000000  0.108028  0.899621  0.000000  0.189634  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  Li4O4H4, Li4H4, Li2O, Li8 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.32 eV
# basis set size: 3 s-functions, making in total 3 basis functions
Li  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 0 6 3
 0.032613  0.112524 -0.297594  0.333689
 0.050000  0.000000  0.000000 -2.745381
 0.084367  0.210641 -0.467205  0.145310
 0.612031  0.305913  0.178230  0.090552
 1.999997  0.418210  0.163121  0.000000
 7.133128  0.277444  0.081565  0.000000

# average deviation of 5 lowest BSE exc. energies of  Li4O4H4, Li4H4, Li2O, Li8 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.29 eV
# basis set size: 3 s-functions, 1 p-function, making in total 6 basis functions
Li  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 1 6 3 1
 0.032613  0.112524 -0.297594 -0.205691  0.828865
 0.050000  0.000000  0.000000 -0.108215  0.521527
 0.084367  0.210641 -0.467205 -0.614750  3.405246
 0.612031  0.305913  0.178230  0.297850  1.293759
 1.999997  0.418210  0.163121 -0.054111  0.089152
 7.133128  0.277444  0.081565  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 2 p-functions, making in total 10 basis functions
Li  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 1 7 4 2
  0.0381840000  0.1654060000 -0.4827180000  0.8588830000  0.9269980000 -0.3369640000  0.3342800000
  0.0600000000  0.0000000000  0.0000000000  0.0000000000 -1.3790130000  0.0000000000 -0.1086350000
  0.1046470000  0.3242740000 -0.7831370000 -0.5093210000 -0.7715240000 -0.8786940000  0.0165700000
  0.2000000000  0.0000000000  0.0000000000  0.0000000000  0.4053510000  0.0000000000  0.0142610000
  0.6105490000  0.4610860000  0.3025390000  0.0384780000  0.4224060000 -0.3352460000  0.0048330000
  1.9834510000  0.6690940000  0.2362610000  0.0264320000 -0.0009640000 -0.0090640000  0.0007230000
  7.1300270000  0.4551920000  0.0795670000 -0.0270910000  0.0000000000 -0.0433560000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Li4O4H4, Li4H4, Li2O, Li8 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.14 eV
# basis set size: 4 s-functions, 2 p-functions, 1 d-function, making in total 15 basis functions
Li  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 2 7 4 2 1
 0.038184  0.165406 -0.482718  0.858883  0.926998 -0.336964  0.334280 -0.978477
 0.060000  0.000000  0.000000  0.000000 -1.379013  0.000000 -0.108635  0.050778
 0.104647  0.324274 -0.783137 -0.509321 -0.771524 -0.878694  0.016570  0.157045
 0.200000  0.000000  0.000000  0.000000  0.405351  0.000000  0.014261  0.162263
 0.610549  0.461086  0.302539  0.038478  0.422406 -0.335246  0.004833  0.046918
 1.983451  0.669094  0.236261  0.026432 -0.000964 -0.009064  0.000723 -0.049839
 7.130027  0.455192  0.079567 -0.027091  0.000000 -0.043356  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 3 p-functions, 2 d-functions, making in total 24 basis functions
Li  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 5 3 2
  0.0381840000  0.1654060000 -0.4827180000  0.8588830000  0.0441000000 -2.1703640000 -0.3369640000 -0.2745820000  0.1677190000  0.1963500000  0.5047130000
  0.0600000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.0230480000  0.0000000000  0.0000000000 -0.0191740000  0.0000000000 -0.4409690000
  0.1046470000  0.3242740000 -0.7831370000 -0.5093210000  0.1305060000  0.1000000000 -0.8786940000  0.4352590000 -0.0183440000  0.9755910000  0.1891990000
  0.2000000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  4.6052960000  0.0000000000  0.0000000000  0.0271800000  0.0000000000  0.0001590000
  0.6105490000  0.4610860000  0.3025390000  0.0384780000  0.8329610000  0.3450660000 -0.3352460000 -0.8501500000  0.0110000000  0.0983240000  0.0015600000
  1.9834510000  0.6690940000  0.2362610000  0.0264320000 -0.4417630000 -1.3371950000 -0.0090640000 -0.0281840000  0.0024390000 -0.0010780000  0.0011280000
  7.1300270000  0.4551920000  0.0795670000 -0.0270910000 -0.3033880000  0.0000000000 -0.0433560000 -0.1077270000  0.0000000000 -0.0001110000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Li4O4H4, Li4H4, Li2O, Li8 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 5 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 31 basis functions
Li  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 5 3 2 1
 0.038184  0.165406 -0.482718  0.858883  0.044100 -2.170364 -0.336964 -0.274582  0.167719  0.196350  0.504713  0.099799
 0.060000  0.000000  0.000000  0.000000  0.000000  0.023048  0.000000  0.000000 -0.019174  0.000000 -0.440969  0.099986
 0.104647  0.324274 -0.783137 -0.509321  0.130506  0.100000 -0.878694  0.435259 -0.018344  0.975591  0.189199 -0.631649
 0.200000  0.000000  0.000000  0.000000  0.000000  4.605296  0.000000  0.000000  0.027180  0.000000  0.000159  0.163313
 0.610549  0.461086  0.302539  0.038478  0.832961  0.345066 -0.335246 -0.850150  0.011000  0.098324  0.001560  0.077728
 1.983451  0.669094  0.236261  0.026432 -0.441763 -1.337195 -0.009064 -0.028184  0.002439 -0.001078  0.001128 -0.003073
 7.130027  0.455192  0.079567 -0.027091 -0.303388  0.000000 -0.043356 -0.107727  0.000000 -0.000111  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  Be2H4, BeC2H6, BeF2O2H4, Be2F4, Be4 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 1.53 eV
# basis set size: 3 s-functions, making in total 3 basis functions
Be  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 0 7 3
 0.074144 -0.173252 -0.905623  0.136248
 0.120000  0.000000  0.000000 -0.128164
 0.225007 -0.115295 -0.652182  0.027425
 0.732914 -0.091068  0.213558  0.000010
 2.222208 -0.279935  0.429699  0.000000
 6.934612 -0.211896  0.237671  0.000000
14.927410 -0.101692  0.108892  0.000000

# average deviation of 5 lowest BSE exc. energies of  Be2H4, BeC2H6, BeF2O2H4, Be2F4, Be4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.25 eV
# basis set size: 3 s-functions, 1 p-function, making in total 6 basis functions
Be  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 1 7 3 1
 0.074144 -0.173252 -0.905623  0.145875  0.311667
 0.120000  0.000000  0.000000 -0.071104  0.032208
 0.225007 -0.115295 -0.652182  0.006619  0.185160
 0.732914 -0.091068  0.213558 -0.000355  0.078106
 2.222208 -0.279935  0.429699  0.000000  0.000000
 6.934612 -0.211896  0.237671  0.000000  0.000000
14.927410 -0.101692  0.108892  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 2 p-functions, making in total 10 basis functions
Be  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 1 7 4 2
  0.0741440000 -0.1732520000 -0.9056230000 -1.5079450000 -1.1849700000 -1.3443160000  0.1327810000
  0.1200000000  0.0000000000  0.0000000000  0.0000000000  1.2058860000  0.0000000000 -0.0130720000
  0.2250070000 -0.1152950000 -0.6521820000  2.0120250000 -0.1026810000 -2.1246320000  0.0150590000
  0.7329140000 -0.0910680000  0.2135580000 -0.1001830000  0.0551820000 -1.0915090000 -0.0032260000
  2.2222080000 -0.2799350000  0.4296990000 -0.5158210000  0.0000000000 -0.2179240000  0.0000000000
  6.9346120000 -0.2118960000  0.2376710000 -0.0650620000  0.0000000000 -0.0477650000  0.0000000000
 14.9274100000 -0.1016920000  0.1088920000 -0.0138290000  0.0000000000 -0.0433230000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Be2H4, BeC2H6, BeF2O2H4, Be2F4, Be4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 4 s-functions, 2 p-functions, 1 d-function, making in total 15 basis functions
Be  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 2 7 4 2 1
 0.074144 -0.173252 -0.905623 -1.507945 -1.184970 -1.344316  0.132781  0.658506
 0.120000  0.000000  0.000000  0.000000  1.205886  0.000000 -0.013072  2.097473
 0.225007 -0.115295 -0.652182  2.012025 -0.102681 -2.124632  0.015059  0.147287
 0.732914 -0.091068  0.213558 -0.100183  0.055182 -1.091509 -0.003226  0.084474
 2.222208 -0.279935  0.429699 -0.515821  0.000000 -0.217924  0.000000  0.000000
 6.934612 -0.211896  0.237671 -0.065062  0.000000 -0.047765  0.000000  0.000000
14.927410 -0.101692  0.108892 -0.013829  0.000000 -0.043323  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 3 p-functions, 2 d-functions, making in total 24 basis functions
Be  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 5 3 2
  0.0643750000 -0.2820820000 -0.5721800000 -0.1988850000 -0.7439200000 -0.5348230000 -0.3843670000  0.3759370000  1.6880730000  0.1271340000 -0.0037320000
  0.1100000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  2.2073320000  0.0000000000  0.0000000000 -0.3112870000  0.0000000000 10.8812490000
  0.2149230000 -0.2969630000 -0.7044270000  0.1659250000  0.6087860000  0.3842650000 -0.8289870000  0.2551060000  0.8920280000  0.7814870000  6.3204490000
  0.6575330000 -0.2038140000  0.1326670000 -0.8591040000  0.2009500000 -0.1505720000 -0.3932640000 -0.8859590000 -0.1984600000  0.6100340000 -0.3973540000
  2.1080770000 -0.6693770000  0.3549760000  0.4113380000 -0.1338890000  0.0000000000 -0.0968880000 -0.0662860000  0.0000000000  0.0184440000  0.0000000000
  6.8074050000 -0.5329410000  0.1670040000 -0.1509680000  0.1229000000  0.0000000000 -0.0268080000 -0.0594570000  0.0000000000  0.0251600000  0.0000000000
 15.0209060000 -0.2420980000  0.0699520000 -0.0535220000  0.0505030000  0.0000000000  0.0167240000 -0.0271990000  0.0000000000  0.0003230000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Be2H4, BeC2H6, BeF2O2H4, Be2F4, Be4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.13 eV
# basis set size: 5 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 31 basis functions
Be  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 5 3 2 1
 0.064375 -0.282082 -0.572180 -0.198885 -0.743920 -0.534823 -0.384367  0.375937  1.688073  0.127134 -0.003732  0.155792
 0.110000  0.000000  0.000000  0.000000  0.000000  2.207332  0.000000  0.000000 -0.311287  0.000000 10.881249  2.150387
 0.214923 -0.296963 -0.704427  0.165925  0.608786  0.384265 -0.828987  0.255106  0.892028  0.781487  6.320449  0.938064
 0.657533 -0.203814  0.132667 -0.859104  0.200950 -0.150572 -0.393264 -0.885959 -0.198460  0.610034 -0.397354  0.101041
 2.108077 -0.669377  0.354976  0.411338 -0.133889  0.000000 -0.096888 -0.066286  0.000000  0.018444  0.000000  0.000000
 6.807405 -0.532941  0.167004 -0.150968  0.122900  0.000000 -0.026808 -0.059457  0.000000  0.025160  0.000000  0.000000
15.020906 -0.242098  0.069952 -0.053522  0.050503  0.000000  0.016724 -0.027199  0.000000  0.000323  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  B3N3H6, BH3CO, B2H6, BH3NH3, B4H4 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.23 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
B   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.101655 -0.417625  0.153553 -0.369557  0.264816
 0.150000  0.000000  0.000001  0.000000  0.001000
 0.329920 -0.657626  0.000001 -0.645201  0.001000
 0.915484  0.070304  0.000001 -0.383518  0.001000
 3.053444  0.142390  0.000000 -0.124774  0.000000

# average deviation of 5 lowest BSE exc. energies of  B3N3H6, BH3CO, B2H6, B2O3, BH3NH3, B4H4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
B   aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 5 2 2 1
 0.101655 -0.417625  0.136614 -0.369557  1.726445  0.052689
 0.150000  0.000000  0.016589  0.000000  0.478355  0.208048
 0.329920 -0.657626 -0.000650 -0.645201 -0.078499 -1.116486
 0.915484  0.070304 -0.002153 -0.383518 -0.069713  0.263475
 3.053444  0.142390  0.000000 -0.124774  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  B3N3H6, BH3CO, B2H6, B2O3, BH3NH3, B4H4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.15 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
B   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 5 2 2 1
 0.070000  0.000000  0.140504  0.000000  0.260417  0.090485
 0.101655 -0.417625 -0.000088 -0.369557 -0.033784  0.099834
 0.329920 -0.657626  0.000133 -0.645201  0.007242 20.010158
 0.915484  0.070304  0.000034 -0.383518  0.004820 -0.107783
 3.053444  0.142390  0.000000 -0.124774  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
B   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0851370000  0.3931330000  0.8803820000  2.8734190000 -0.6060120000 -0.7730210000  3.6110650000  0.1356250000  1.3358280000
  0.1300000000  0.0000000000  0.0000000000 -3.9498260000  0.0000000000  0.0000000000 -2.6053470000  0.0000000000 -0.2665940000
  0.2535230000  0.7421310000 -0.1443470000 -0.7591550000 -0.6592000000  0.3572740000  0.2653490000  0.9010600000  0.2874010000
  0.6145530000  0.4353390000 -0.3672920000  0.0060970000 -0.3997020000  0.4558600000 -0.0270210000  0.2807380000  0.0991220000
  1.3476990000 -0.2768290000  0.1568290000  0.0999790000 -0.1765390000  0.2350690000  0.0501520000  0.3011880000  0.0948780000
  3.5752330000 -0.1689210000  0.2111710000  0.0000000000 -0.0853040000  0.1082940000  0.0000000000 -0.0129960000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  B3N3H6, BH3CO, B2H6, B2O3, BH3NH3, B4H4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
B   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.085137  0.393133  0.880382  2.873419 -0.606012 -0.773021  3.611065  0.135625  1.335828  4.856035
 0.130000  0.000000  0.000000 -3.949826  0.000000  0.000000 -2.605347  0.000000 -0.266594 -0.044529
 0.253523  0.742131 -0.144347 -0.759155 -0.659200  0.357274  0.265349  0.901060  0.287401  0.380184
 0.614553  0.435339 -0.367292  0.006097 -0.399702  0.455860 -0.027021  0.280738  0.099122  0.084296
 1.347699 -0.276829  0.156829  0.099979 -0.176539  0.235069  0.050152  0.301188  0.094878  0.004132
 3.575233 -0.168921  0.211171  0.000000 -0.085304  0.108294  0.000000 -0.012996  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
B   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 4 4 3 2
  0.0851370000  0.3931330000  0.8803820000  0.2633860000 -0.9000000000 -0.6060120000 -0.7730210000  0.1869280000  0.0222160000  0.1356250000  0.9907550000  0.6894280000 -0.0027290000  0.1791970000
  0.1300000000  0.0000000000  0.0000000000  0.0000000000 -0.2237710000  0.0000000000  0.0000000000  0.0000000000 43.0089370000  0.0000000000  0.0000000000  2.3134940000  0.0000000000 -0.0366390000
  0.2535230000  0.7421310000 -0.1443470000 -0.6029270000 -0.4882540000 -0.6592000000  0.3572740000 -0.6612800000  0.2787360000  0.9010600000 -0.1241740000  1.0335020000  0.9999590000  0.0007070000
  0.6145530000  0.4353390000 -0.3672920000  0.6217590000  0.1000000000 -0.3997020000  0.4558600000  0.6283530000  0.1000000000  0.2807380000 -0.0359520000  0.1000000000  0.0086390000  0.0010000000
  1.3476990000 -0.2768290000  0.1568290000 -0.0052850000  0.1000000000 -0.1765390000  0.2350690000  0.3260350000  0.1000000000  0.3011880000 -0.0409880000  0.1000000000  0.0008010000  0.0010000000
  3.5752330000 -0.1689210000  0.2111710000 -0.4248470000  0.0000000000 -0.0853040000  0.1082940000  0.1632190000  0.0000000000 -0.0129960000  0.0034430000  0.0000000000 -0.0001520000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  B3N3H6, BH3CO, B2H6, B2O3, BH3NH3, B4H4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
B   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 4 4 3 2 1
 0.085137  0.393133  0.880382  0.263386 -0.900000 -0.606012 -0.773021  0.186928  0.022216  0.135625  0.990755  0.689428 -0.002729  0.179197  0.696748
 0.130000  0.000000  0.000000  0.000000 -0.223771  0.000000  0.000000  0.000000 43.008937  0.000000  0.000000  2.313494  0.000000 -0.036639  0.262960
 0.253523  0.742131 -0.144347 -0.602927 -0.488254 -0.659200  0.357274 -0.661280  0.278736  0.901060 -0.124174  1.033502  0.999959  0.000707  0.100000
 0.614553  0.435339 -0.367292  0.621759  0.100000 -0.399702  0.455860  0.628353  0.100000  0.280738 -0.035952  0.100000  0.008639  0.001000  0.100000
 1.347699 -0.276829  0.156829 -0.005285  0.100000 -0.176539  0.235069  0.326035  0.100000  0.301188 -0.040988  0.100000  0.000801  0.001000  0.100000
 3.575233 -0.168921  0.211171 -0.424847  0.000000 -0.085304  0.108294  0.163219  0.000000 -0.012996  0.003443  0.000000 -0.000152  0.000000  0.000000

# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
C  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.1282122547 -0.1339908628 28.6455358820 -0.2885276736  2.0722251493
 0.1700000000  0.0000000000 94.6798790247  0.0000000000 -2.2409880139
 0.3481570864 -0.6109264216 10.6209762829 -0.4153371392  0.2238648453
 0.7699114548 -0.3213968794  0.0024513719 -0.4131417301 -0.0587830945
 2.1130163905  0.1531421941  0.0000000000 -0.2004702557  0.0000000000
 5.6053307517  0.1115328819  0.0000000000 -0.0648689785  0.0000000000

# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
C  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 6 2 2 1
 0.1282122547 -0.1339908628 -1.7783081155 -0.2885276736 -0.8791702498  0.5028907630
 0.1700000000  0.0000000000 27.1360349211  0.0000000000  0.5505310236  0.0758175863
 0.3481570864 -0.6109264216 -1.2970082950 -0.4153371392  0.1003457720  0.0044024452
 0.7699114548 -0.3213968794  0.0024513719 -0.4131417301 -0.0587830945  0.0409845119
 2.1130163905  0.1531421941  0.0000000000 -0.2004702557  0.0000000000  0.0000000000
 5.6053307517  0.1115328819  0.0000000000 -0.0648689785  0.0000000000  0.0000000000

# accuracy on lowest five BSE excitation energies in Thiel's set: 0.052 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
C  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.0700000000  0.0000000000  9.5336528884  0.0000000000  0.2963420731 -0.0024409818
 0.1282122547 -0.1339908628 -1.8688950242 -0.2885276736  0.0975098286  0.2872244952
 0.3481570864 -0.6109264216 -1.7535242514 -0.4153371392  0.1362503383  0.0576839227
 0.7699114548 -0.3213968794 -0.0355301459 -0.4131417301 -0.0422611633  0.0395951647
 2.1130163905  0.1531421941  0.0000000000 -0.2004702557  0.0000000000  0.0000000000
 5.6053307517  0.1115328819  0.0000000000 -0.0648689785  0.0000000000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
 C  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 3 3 2
  0.0302867530  0.0089664773  0.0833821920 -2.4873348202  0.0049980597  0.2481721755  3.4673173454 -0.0051424309 -1.3928498568
  0.0751447255  0.0061744640 -0.7420860516  2.2793547512  0.0562565577  0.7339025317 -0.1732196064  0.3463741241  0.2131457020
  0.1786174143  0.3719113738  0.1848807121 -8.7235757227  0.2715418420  0.7212474758  0.6975361114  0.3891482350  0.5016287208
  0.4783163309  0.8304470353  0.8230513368  0.8275576181  0.3559291510  0.3945940457 -0.2708760221  0.7107308570  0.0982228786
  1.0454569572  0.0644649814 -0.4214183792  0.0000000000  0.2159081373 -0.5280567570 -0.0216756049  0.6193305612  0.0000000000
  2.6251960648 -0.1748666211  0.1474408560  0.0000000000  0.1141979309 -0.0767439515  0.0000000000  0.0710475748  0.0000000000
  6.1326247679 -0.1055765637  0.0248505876  0.0000000000  0.0350981084 -0.0567129990  0.0000000000  0.0374694258  0.0000000000

# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
 C  aug-DZVP-MOLOPT-GTH-tier-2
1
 2 0 3 7 3 3 2 1
 0.0302867530  0.0089664773  0.0833821920 -2.4873348202  0.0049980597  0.2481721755  3.4673173454 -0.0051424309 -1.3928498568 -2.3623841455
 0.0751447255  0.0061744640 -0.7420860516  2.2793547512  0.0562565577  0.7339025317 -0.1732196064  0.3463741241  0.2131457020  0.0354048932
 0.1786174143  0.3719113738  0.1848807121 -8.7235757227  0.2715418420  0.7212474758  0.6975361114  0.3891482350  0.5016287208  4.3815482531
 0.4783163309  0.8304470353  0.8230513368  0.8275576181  0.3559291510  0.3945940457 -0.2708760221  0.7107308570  0.0982228786  0.4343255712
 1.0454569572  0.0644649814 -0.4214183792  0.0000000000  0.2159081373 -0.5280567570 -0.0216756049  0.6193305612  0.0000000000 -0.6214628815
 2.6251960648 -0.1748666211  0.1474408560  0.0000000000  0.1141979309 -0.0767439515  0.0000000000  0.0710475748  0.0000000000  0.0165196531
 6.1326247679 -0.1055765637  0.0248505876  0.0000000000  0.0350981084 -0.0567129990  0.0000000000  0.0374694258  0.0000000000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
 C  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 4 4 3 2
  0.0302867530  0.0089664773  0.0833821920 -0.0793393739 -0.0701333074  0.0049980597  0.2481721755 -0.1370643800 -0.1667556414 -0.0051424309  0.0360225649  0.5080752086 -0.0949556839  1.8093661431
  0.0500000000  0.0000000000  0.0000000000  0.0000000000  0.0575020888  0.0000000000  0.0000000000  0.0000000000  0.0115318100  0.0000000000  0.0000000000 -0.1017669121  0.0000000000 -0.5242034352
  0.0751447255  0.0061744640 -0.7420860516  0.3654242929  0.1650312408  0.0562565577  0.7339025317  0.2186975960  0.4734279107  0.3463741241 -0.4800259496  1.1180340000 -0.0928027739  0.2841269429
  0.1786174143  0.3719113738  0.1848807121 -0.6111981859 -0.7849262768  0.2715418420  0.7212474758 -0.4875997132 -0.4416038485  0.3891482350  0.6572139533  0.3969571020  0.6330141063  0.7868680523
  0.4783163309  0.8304470353  0.8230513368  0.4509608541  0.7800747445  0.3559291510  0.3945940457  0.6297799326  0.0855974706  0.7107308570 -0.7764064363  0.8733009205 -0.0249923268  0.6788478587
  1.0454569572  0.0644649814 -0.4214183792 -0.0567372207  0.0000000000  0.2159081373 -0.5280567570 -0.1263247025  0.0000000000  0.6193305612  0.5472094911  0.0000000000  0.7168546753 -0.3351011580
  2.6251960648 -0.1748666211  0.1474408560 -0.0540038517  0.0000000000  0.1141979309 -0.0767439515 -0.0311639094  0.0000000000  0.0710475748  0.0269828792  0.0000000000  0.0260258730  0.0000000000
  6.1326247679 -0.1055765637  0.0248505876 -0.0473884141  0.0000000000  0.0350981084 -0.0567129990 -0.0067420340  0.0000000000  0.0374694258  0.0291692091  0.0000000000  0.0223046795  0.0000000000

# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
 C  aug-TZVP-MOLOPT-GTH-tier-2
1
 2 0 4 8 4 4 3 2 1
 0.0302867530  0.0089664773  0.0833821920 -0.0793393739 -0.0701333074  0.0049980597  0.2481721755 -0.1370643800 -0.1667556414 -0.0051424309  0.0360225649  0.5080752086 -0.0949556839  1.8093661431  2.1152770840
 0.0500000000  0.0000000000  0.0000000000  0.0000000000  0.0575020888  0.0000000000  0.0000000000  0.0000000000  0.0115318100  0.0000000000  0.0000000000 -0.1017669121  0.0000000000 -0.5242034352  1.7500512105
 0.0751447255  0.0061744640 -0.7420860516  0.3654242929  0.1650312408  0.0562565577  0.7339025317  0.2186975960  0.4734279107  0.3463741241 -0.4800259496  1.1180340000 -0.0928027739  0.2841269429 -0.0230765379
 0.1786174143  0.3719113738  0.1848807121 -0.6111981859 -0.7849262768  0.2715418420  0.7212474758 -0.4875997132 -0.4416038485  0.3891482350  0.6572139533  0.3969571020  0.6330141063  0.7868680523 -0.1156893465
 0.4783163309  0.8304470353  0.8230513368  0.4509608541  0.7800747445  0.3559291510  0.3945940457  0.6297799326  0.0855974706  0.7107308570 -0.7764064363  0.8733009205 -0.0249923268  0.6788478587  0.1000000000
 1.0454569572  0.0644649814 -0.4214183792 -0.0567372207  0.0000000000  0.2159081373 -0.5280567570 -0.1263247025  0.0000000000  0.6193305612  0.5472094911  0.0000000000  0.7168546753 -0.3351011580 -0.2351416157
 2.6251960648 -0.1748666211  0.1474408560 -0.0540038517  0.0000000000  0.1141979309 -0.0767439515 -0.0311639094  0.0000000000  0.0710475748  0.0269828792  0.0000000000  0.0260258730  0.0000000000  0.0000000000
 6.1326247679 -0.1055765637  0.0248505876 -0.0473884141  0.0000000000  0.0350981084 -0.0567129990 -0.0067420340  0.0000000000  0.0374694258  0.0291692091  0.0000000000  0.0223046795  0.0000000000  0.0000000000

# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
N  aug-SZV-MOLOPT-GTH-tier-1
  1
 2 0 1 6 2 2
 0.1120121090 -0.1395623835  5.4042175179 -0.1179360081 -0.1224879196
 0.1500000000  0.0000000000 -3.3638692975  0.0000000000  0.1755294746
 0.3338022004 -0.5841422339 -1.4121113875 -0.3120396752  0.0072524612
 0.8885749672 -0.4450774226  0.0000000000 -0.3173651656 -0.0076486532
 2.5426371110  0.0972945165  0.0000000000 -0.1657525162  0.0000000000
 7.3419880518  0.1137891565  0.0000000000 -0.0537443304  0.0000000000

# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
N  aug-SZV-MOLOPT-GTH-tier-2-SR
1
 2 0 2 6 2 2 1
 0.1120121090 -0.1395623835  8.6079248782 -0.1179360081 -0.1249502919  0.5630562496
 0.1500000000  0.0000000000 -3.4531375346  0.0000000000  0.1736176618 -0.6440794142
 0.3338022004 -0.5841422339 -0.7913789326 -0.3120396752  0.0072524612 15.6556133350
 0.8885749672 -0.4450774226  0.0000000000 -0.3173651656 -0.0076486532 -2.7376881949
 2.5426371110  0.0972945165  0.0000000000 -0.1657525162  0.0000000000  0.0000000000
 7.3419880518  0.1137891565  0.0000000000 -0.0537443304  0.0000000000  0.0000000000

# accuracy on lowest five BSE excitation energies in Thiel's set: 0.052 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
N  aug-SZV-MOLOPT-GTH-tier-2
1
 2 0 2 6 2 2 1
 0.0700000000  0.0000000000 55.2168663850  0.0000000000  0.1930047573 14.1203375999
 0.1120121090 -0.1395623835 -1.8966421439 -0.1179360081  0.0570465072 -3.8037976747
 0.3338022004 -0.5841422339  3.1812839077 -0.3120396752  0.3098766632  7.8081286947
 0.8885749672 -0.4450774226  5.2776231899 -0.3173651656  0.0157635444  5.1941577054
 2.5426371110  0.0972945165  0.0000000000 -0.1657525162  0.0000000000  0.0000000000
 7.3419880518  0.1137891565  0.0000000000 -0.0537443304  0.0000000000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
 N  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 3 3 2
  0.0391938349  0.0103939762  0.0534523798  2.7092629073 -0.0001817949  0.0397207743  1.3961118495 -0.0191504557 12.7259540617
  0.0845828887  0.0311967386  0.4935567902  8.2249036599  0.0546739289  0.5939513686 -0.2441935122 -0.0494528638  0.2462504899
  0.2228510919  0.3464569810  0.6067915745  1.7534582047  0.2497273653  0.7014557291  0.0925492426  0.1889357542  2.5471718528
  0.5866307381  0.5585834877 -0.5477648847 -0.2606963943  0.3761054815 -0.1924053675  3.3995399723  0.8883740551 -2.7190377000
  1.5128803201  0.0948448578 -0.0360134328  4.6421876385  0.2381233303 -0.0942280320 -0.4308751745  0.3240514725  0.0000000000
  3.8822249407 -0.1218767303  0.1017417518  0.0000000000  0.1091263551 -0.0311770590  0.0000000000  0.0379324097  0.0000000000
  9.0427303973 -0.0577111577  0.0556186656  0.0000000000  0.0314695269 -0.0126431720  0.0000000000  0.0178527189  0.0000000000

# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
 N  aug-DZVP-MOLOPT-GTH-tier-2
1
 2 0 3 7 3 3 2 1
 0.0391938349  0.0103939762  0.0534523798  2.7092629073 -0.0001817949  0.0397207743  1.3961118495 -0.0191504557 12.7259540617 -1.4562448774
 0.0845828887  0.0311967386  0.4935567902  8.2249036599  0.0546739289  0.5939513686 -0.2441935122 -0.0494528638  0.2462504899 -0.0153470098
 0.2228510919  0.3464569810  0.6067915745  1.7534582047  0.2497273653  0.7014557291  0.0925492426  0.1889357542  2.5471718528 -0.0109635508
 0.5866307381  0.5585834877 -0.5477648847 -0.2606963943  0.3761054815 -0.1924053675  3.3995399723  0.8883740551 -2.7190377000  2.4727504338
 1.5128803201  0.0948448578 -0.0360134328  4.6421876385  0.2381233303 -0.0942280320 -0.4308751745  0.3240514725  0.0000000000  0.2988466953
 3.8822249407 -0.1218767303  0.1017417518  0.0000000000  0.1091263551 -0.0311770590  0.0000000000  0.0379324097  0.0000000000  0.0341776659
 9.0427303973 -0.0577111577  0.0556186656  0.0000000000  0.0314695269 -0.0126431720  0.0000000000  0.0178527189  0.0000000000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
N  aug-TZVP-MOLOPT-GTH-tier-1
  1
2 0 3 7 4 4 3 2
  0.0391938340  0.0103939760  0.0534523790  0.1852385190  0.0032379223 -0.0001817940  0.0397207740  0.4554557630  0.7942046109 -0.0191504550  0.1923227480 -0.5462940330  0.0131207210 -0.1151150242
  0.0845828880  0.0311967380  0.4935567900 -0.7077661060  0.1196353511  0.0546739280  0.5939513680 -0.7428174890 -1.1386712623 -0.0494528630 -0.7542361780  0.1798205204 -0.1853304690  0.4142623852
  0.2228510910  0.3464569810  0.6067915740  0.3072946820  0.0386239402  0.2497273650  0.7014557290  0.1453726600  0.5496833718  0.1889357540  0.6419148270  0.5514697871 -0.0677502300  0.0285775990
  0.5866307380  0.5585834870 -0.5477648840  0.3661118630 -0.0461244612  0.3761054810 -0.1924053670  0.5435537000  0.7735199895  0.8883740550  0.2026160670  1.1987148414  0.8622050930  0.4902674875
  1.5128803200  0.0948448570 -0.0360134320 -0.2159751650  0.0000000000  0.2381233300 -0.0942280320 -0.3059203030  0.0000000000  0.3240514720 -0.4061102280  0.0000000000  0.5699520790 -0.9020170717
  3.8822249400 -0.1218767300  0.1017417510  0.1379294750  0.0000000000  0.1091263550 -0.0311770590  0.0392383040  0.0000000000  0.0379324090  0.0189008290  0.0000000000 -0.0275016960  0.0000000000
  9.0427303970 -0.0577111570  0.0556186650  0.0327628830  0.0000000000  0.0314695260 -0.0126431720 -0.0283897870  0.0000000000  0.0178527180 -0.0268148700  0.0000000000  0.0209756890  0.0000000000

# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
N  aug-TZVP-MOLOPT-GTH-tier-2
  1
2 0 4 7 4 4 3 2 1
 0.0391938340  0.0103939760  0.0534523790  0.1852385190  0.0032379223 -0.0001817940  0.0397207740  0.4554557630  0.7942046109 -0.0191504550  0.1923227480 -0.5462940330  0.0131207210 -0.1151150242 -0.0377082872
 0.0845828880  0.0311967380  0.4935567900 -0.7077661060  0.1196353511  0.0546739280  0.5939513680 -0.7428174890 -1.1386712623 -0.0494528630 -0.7542361780  0.1798205204 -0.1853304690  0.4142623852  0.0386257466
 0.2228510910  0.3464569810  0.6067915740  0.3072946820  0.0386239402  0.2497273650  0.7014557290  0.1453726600  0.5496833718  0.1889357540  0.6419148270  0.5514697871 -0.0677502300  0.0285775990  0.0525835884
 0.5866307380  0.5585834870 -0.5477648840  0.3661118630 -0.0461244612  0.3761054810 -0.1924053670  0.5435537000  0.7735199895  0.8883740550  0.2026160670  1.1987148414  0.8622050930  0.4902674875  0.1804344938
 1.5128803200  0.0948448570 -0.0360134320 -0.2159751650  0.0000000000  0.2381233300 -0.0942280320 -0.3059203030  0.0000000000  0.3240514720 -0.4061102280  0.0000000000  0.5699520790 -0.9020170717  0.8082721691
 3.8822249400 -0.1218767300  0.1017417510  0.1379294750  0.0000000000  0.1091263550 -0.0311770590  0.0392383040  0.0000000000  0.0379324090  0.0189008290  0.0000000000 -0.0275016960  0.0000000000  0.0762998211
 9.0427303970 -0.0577111570  0.0556186650  0.0327628830  0.0000000000  0.0314695260 -0.0126431720 -0.0283897870  0.0000000000  0.0178527180 -0.0268148700  0.0000000000  0.0209756890  0.0000000000  0.0000000000

# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
 O  aug-SZV-MOLOPT-GTH-tier-1
  1
 2 0 1 6 2 2
 0.1624916150 -0.2423515378  0.1873969697 -0.2573889830  16.619004383
 0.2000000000  0.0000000000  4.9363040367  0.0000000000  275.89132440
 0.4969550437 -0.8527917909 -9.9205059878 -0.4542660860  54.766529711
 1.3884011887 -0.4343482317  0.0313713489 -0.3777269828  3.2339285113
 3.8496210720  0.1399337043  0.0000000000 -0.1900875117  0.0000000000
10.3892280183  0.1262407229  0.0000000000 -0.0613020372  0.0000000000

# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
 O  aug-SZV-MOLOPT-GTH-tier-2-SR
1
 2 0 2 6 2 2 1
 0.1624916150 -0.2423515378 -0.5934774182 -0.2573889830  3.0910990480 -0.7409463733
 0.2000000000  0.0000000000  0.7002359960  0.0000000000  4.1989247625  0.3751439815
 0.4969550437 -0.8527917909  0.1438999939 -0.4542660860  3.1576157740 -0.2625626662
 1.3884011887 -0.4343482317  0.0313713489 -0.3777269828  3.5403322795  0.0222608188
 3.8496210720  0.1399337043  0.0000000000 -0.1900875117  0.0000000000  0.0000000000
10.3892280183  0.1262407229  0.0000000000 -0.0613020372  0.0000000000  0.0000000000

# accuracy on lowest five BSE excitation energies in Thiel's set: 0.052 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
 O  aug-SZV-MOLOPT-GTH-tier-2
1
 2 0 2 6 2 2 1
 0.0900000000  0.0000000000 -1.2559033052  0.0000000000  1.1666324175 44.7376014820
 0.1624916150 -0.2423515378 -2.5402626447 -0.2573889830  1.9487606063 -9.8332346383
 0.4969550437 -0.8527917909 -1.4039608936 -0.4542660860  5.6345301053 -0.3830120705
 1.3884011887 -0.4343482317  1.0697916175 -0.3777269828  0.7302781111 -0.7391957096
 3.8496210720  0.1399337043  0.0000000000 -0.1900875117  0.0000000000  0.0000000000
10.3892280183  0.1262407229  0.0000000000 -0.0613020372  0.0000000000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
 O  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 3 3 2
  0.0467609183 -0.0002559458  0.0038258496  0.0335786214  0.0097261106  0.0324989794 -0.0199617103 -0.0057717366  0.0232662614
  0.1429773309  0.0927158336  0.3872014586  0.8215226852  0.1730398693  0.7174659197 -0.3609199730  0.3183468344  0.3075339470
  0.3523162465  0.4503537826  0.1867600067  2.0582997838  0.2947086452  0.4848483764 -0.2462067404  0.3076561142  0.5002719744
  0.8323815756  0.4629644850 -0.5726706662 -0.4466820640  0.3526399103 -0.4736748584 -0.0389264760  1.0633441895  1.5135238627
  2.0483980399  0.1181758894 -0.0537324064  0.0000000000  0.2510936703 -0.2137194646  0.0000000000  0.2905764992  0.0880356339
  5.1081502874 -0.1295979233  0.1108859022  0.0000000000  0.1209276487 -0.1206197709  0.0000000000  0.0681861593  0.0267815521
 12.0159547055 -0.0601908412  0.0657386179  0.0000000000  0.0365436388 -0.0342105574  0.0000000000  0.0148070544  0.0000000000

# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
 O  aug-DZVP-MOLOPT-GTH-tier-2

 2 0 3 7 3 3 2 1
 0.0467609183 -0.0002559458  0.0038258496  0.0335786214  0.0097261106  0.0324989794 -0.0199617103 -0.0057717366  0.0232662614  0.0458873427
 0.1429773309  0.0927158336  0.3872014586  0.8215226852  0.1730398693  0.7174659197 -0.3609199730  0.3183468344  0.3075339470  0.0005997526
 0.3523162465  0.4503537826  0.1867600067  2.0582997838  0.2947086452  0.4848483764 -0.2462067404  0.3076561142  0.5002719744 -0.0430123941
 0.8323815756  0.4629644850 -0.5726706662 -0.4466820640  0.3526399103 -0.4736748584 -0.0389264760  1.0633441895  1.5135238627  0.0999834231
 2.0483980399  0.1181758894 -0.0537324064  0.0000000000  0.2510936703 -0.2137194646  0.0000000000  0.2905764992  0.0880356339 -0.1828226061
 5.1081502874 -0.1295979233  0.1108859022  0.0000000000  0.1209276487 -0.1206197709  0.0000000000  0.0681861593  0.0267815521  0.0000000000
12.0159547055 -0.0601908412  0.0657386179  0.0000000000  0.0365436388 -0.0342105574  0.0000000000  0.0148070544  0.0000000000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
O  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 4 4 3 2
  0.0467609183 -0.0002559458  0.0038258496  0.1756431429  0.2766066759  0.0097261106  0.0324989794  0.0733292595 -0.1217311777 -0.0057717366 -0.4057885159  0.2848970154  0.0350625544 -0.0300930759
  0.0820000000  0.0000000000  0.0000000000  0.0000000000 -0.0166009362  0.0000000000  0.0000000000  0.0000000000 -0.0071470870  0.0000000000  0.0000000000  0.2287019977  0.0000000000 -0.0068268412
  0.1429773309  0.0927158336  0.3872014586 -0.5213783407  0.1568540279  0.1730398693  0.7174659197 -0.4361840437 -0.1684357721  0.3183468344 -0.3331285306 -0.3433607246  0.3863294386  0.0406074732
  0.3523162465  0.4503537826  0.1867600067  0.7227927983 -0.4381210272  0.2947086452  0.4848483764  0.5305047647  0.2197696474  0.3076561142  0.9114075100 -1.1507447380 -0.0758453764 -0.0347898606
  0.8323815756  0.4629644850 -0.5726706662 -0.4350783128  0.0669003102  0.3526399103 -0.4736748584 -0.0218726395  0.7808205425  1.0633441895  0.0680015787 -1.6651510135  0.8195711721  0.0259481310
  2.0483980399  0.1181758894 -0.0537324064 -0.0676398017  0.0000000000  0.2510936703 -0.2137194646  0.0012865098  0.0000000000  0.2905764992 -0.1866963326  0.0815249986  0.3784598977  0.3091965520
  5.1081502874 -0.1295979233  0.1108859022  0.0806448023  0.0000000000  0.1209276487 -0.1206197709  0.0098523494  0.0000000000  0.0681861593  0.0168502104  0.0000000000 -0.0077084637  0.0000000000
 12.0159547055 -0.0601908412  0.0657386179  0.0410067654  0.0000000000  0.0365436388 -0.0342105574 -0.0005926402  0.0000000000  0.0148070544 -0.0138434105  0.0000000000  0.0026574862  0.0000000000

# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
O  aug-TZVP-MOLOPT-GTH-tier-2
1
 2 0 4 8 4 4 3 2 1
 0.0467609183 -0.0002559458  0.0038258496  0.1756431429  0.2766066759  0.0097261106  0.0324989794  0.0733292595 -0.1217311777 -0.0057717366 -0.4057885159  0.2848970154  0.0350625544 -0.0300930759 -0.1381689061
 0.0820000000  0.0000000000  0.0000000000  0.0000000000 -0.0166009362  0.0000000000  0.0000000000  0.0000000000 -0.0071470870  0.0000000000  0.0000000000  0.2287019977  0.0000000000 -0.0068268412 -0.0377501493
 0.1429773309  0.0927158336  0.3872014586 -0.5213783407  0.1568540279  0.1730398693  0.7174659197 -0.4361840437 -0.1684357721  0.3183468344 -0.3331285306 -0.3433607246  0.3863294386  0.0406074732  0.0028559889
 0.3523162465  0.4503537826  0.1867600067  0.7227927983 -0.4381210272  0.2947086452  0.4848483764  0.5305047647  0.2197696474  0.3076561142  0.9114075100 -1.1507447380 -0.0758453764 -0.0347898606  0.0075076021
 0.8323815756  0.4629644850 -0.5726706662 -0.4350783128  0.0669003102  0.3526399103 -0.4736748584 -0.0218726395  0.7808205425  1.0633441895  0.0680015787 -1.6651510135  0.8195711721  0.0259481310  0.1120252735
 2.0483980399  0.1181758894 -0.0537324064 -0.0676398017  0.0000000000  0.2510936703 -0.2137194646  0.0012865098  0.0000000000  0.2905764992 -0.1866963326  0.0815249986  0.3784598977  0.3091965520  0.2604281877
 5.1081502874 -0.1295979233  0.1108859022  0.0806448023  0.0000000000  0.1209276487 -0.1206197709  0.0098523494  0.0000000000  0.0681861593  0.0168502104  0.0000000000 -0.0077084637  0.0000000000  0.0000000000
12.0159547055 -0.0601908412  0.0657386179  0.0410067654  0.0000000000  0.0365436388 -0.0342105574 -0.0005926402  0.0000000000  0.0148070544 -0.0138434105  0.0000000000  0.0026574862  0.0000000000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CF4, NH4F, CH2F2, OF2, NF3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.19 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
F   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 7 2 2
 0.048130  0.002175  0.594837  0.008740  1.135010
 0.157659  0.078338 -0.105290  0.138839  0.458514
 0.396230  0.454888  0.030791  0.300623 -1.286670
 0.963986  0.553654 -0.011096  0.357679 -0.296751
 2.411456  0.195144  0.000000  0.283252  0.000000
 6.156801 -0.145493  0.000000  0.138590  0.000000
15.025673 -0.076136  0.000000  0.043031  0.000000

# average deviation of 5 lowest BSE exc. energies of  CF4, NH4F, CH2F2, OF2, NF3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.23 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
F   aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 6 2 2 1
 0.130000  0.000000 -1.552463  0.000000  0.522983  0.128297
 0.202027 -0.233361  2.549738 -0.325681 -0.240756 -0.004015
 0.631759 -0.781150  0.455373 -0.576093  0.038609  0.004320
 1.837941 -0.418625  0.055487 -0.481912 -0.006980  0.001430
 5.098269  0.138914  0.000000 -0.239982  0.000000  0.000000
13.701521  0.112227  0.000000 -0.076186  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  CF4, NH4F, CH2F2, OF2, NF3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.11 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
F   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 7 2 2 1
 0.048130  0.002175  0.314987  0.008740  0.144559 -0.113411
 0.157659  0.078338  0.000100  0.138839  0.100000  0.100000
 0.396230  0.454888  0.000100  0.300623  0.100000  0.100000
 0.963986  0.553654  0.000100  0.357679  0.100000  0.100000
 2.411456  0.195144  0.000000  0.283252  0.000000  0.000000
 6.156801 -0.145493  0.000000  0.138592  0.000000  0.000000
15.025673 -0.076136  0.000000  0.043031  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
F   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 3 3 2
  0.0481300000  0.0021750000 -0.1117590000  2.1060240000  0.0087400000  0.0516570000  0.0016000000 -0.0086000000 -0.0399380000
  0.1576590000  0.0783380000  0.4333450000  1.1546240000  0.1388390000  0.4106780000  0.0343100000  0.1066340000  0.0998880000
  0.3962300000  0.4548880000  0.1431110000  0.0979900000  0.3006230000  0.2605400000  0.0979580000  0.3492050000  0.1014690000
  0.9639860000  0.5536540000 -0.4488740000  0.0998300000  0.3576790000 -0.4608600000  0.0983580000  0.7821580000  0.0988290000
  2.4114560000  0.1951440000 -0.0515370000  0.0000000000  0.2832520000 -0.1520900000  0.0000000000  0.1436570000  0.0000000000
  6.1568010000 -0.1454930000  0.0780920000  0.0000000000  0.1385920000 -0.1194640000  0.0000000000  0.0578810000  0.0000000000
 15.0256730000 -0.0761360000  0.0605160000  0.0000000000  0.0430310000 -0.0273830000  0.0000000000  0.0060960000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CF4, NH4F, CH2F2, OF2, NF3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.13 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
F   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 3 3 2 1
 0.048130  0.002175 -0.111759  2.106024  0.008740  0.051657  0.001600 -0.008600 -0.039938 -0.087558
 0.157659  0.078338  0.433345  1.154624  0.138839  0.410678  0.034310  0.106634  0.099888  0.101404
 0.396230  0.454888  0.143111  0.097990  0.300623  0.260540  0.097958  0.349205  0.101469  0.101215
 0.963986  0.553654 -0.448874  0.099830  0.357679 -0.460860  0.098358  0.782158  0.098829  0.102534
 2.411456  0.195144 -0.051537  0.000000  0.283252 -0.152090  0.000000  0.143657  0.000000  0.000000
 6.156801 -0.145493  0.078092  0.000000  0.138592 -0.119464  0.000000  0.057881  0.000000  0.000000
15.025673 -0.076136  0.060516  0.000000  0.043031 -0.027383  0.000000  0.006096  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
F   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 3 2
  0.0481300000  0.0021750000 -0.1117590000  0.2759740000  0.0004550000  0.0087400000  0.0516570000  0.2257850000  0.0311550000 -0.0086000000  0.3892520000  0.0079480000  0.0018780000  0.1261360000
  0.1576590000  0.0783380000  0.4333450000 -0.3911420000  0.0725750000  0.1388390000  0.4106780000 -0.6374590000  0.4849480000  0.1066340000 -0.4123570000 -0.0085110000  0.0466450000  1.4217550000
  0.3962300000  0.4548880000  0.1431110000  0.0703080000  0.1416210000  0.3006230000  0.2605400000  0.8152780000 -0.0501650000  0.3492050000  0.6289110000  0.0900190000 -0.0184290000  0.1788290000
  0.9639860000  0.5536540000 -0.4488740000  0.2441750000 -0.0733480000  0.3576790000 -0.4608600000 -0.3333320000  2.6733440000  0.7821580000 -0.4158100000  0.1178960000  1.3073220000  0.1008760000
  2.4114560000  0.1951440000 -0.0515370000 -0.2996060000  0.0000000000  0.2832520000 -0.1520900000 -0.0745300000  0.0000000000  0.1436570000 -0.0927050000  0.0000000000  0.3547430000  0.0000000000
  6.1568010000 -0.1454930000  0.0780920000  0.2569750000  0.0000000000  0.1385920000 -0.1194640000 -0.0610210000  0.0000000000  0.0578810000 -0.0176090000  0.0000000000  0.0390960000  0.0000000000
 15.0256730000 -0.0761360000  0.0605160000  0.2362500000  0.0000000000  0.0430310000 -0.0273830000 -0.0131310000  0.0000000000  0.0060960000 -0.0019640000  0.0000000000 -0.0083190000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CF4, NH4F, CH2F2, OF2, NF3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
F   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 3 2 1
 0.048130  0.002175 -0.111759  0.275974  0.000455  0.008740  0.051657  0.225785  0.031155 -0.008600  0.389252  0.007948  0.001878  0.126136 -0.006939
 0.157659  0.078338  0.433345 -0.391142  0.072575  0.138839  0.410678 -0.637459  0.484948  0.106634 -0.412357 -0.008511  0.046645  1.421755  6.510465
 0.396230  0.454888  0.143111  0.070308  0.141621  0.300623  0.260540  0.815278 -0.050165  0.349205  0.628911  0.090019 -0.018429  0.178829 -1.054939
 0.963986  0.553654 -0.448874  0.244175 -0.073348  0.357679 -0.460860 -0.333332  2.673344  0.782158 -0.415810  0.117896  1.307322  0.100876  0.305419
 2.411456  0.195144 -0.051537 -0.299606  0.000000  0.283252 -0.152090 -0.074530  0.000000  0.143657 -0.092705  0.000000  0.354743  0.000000  0.000000
 6.156801 -0.145493  0.078092  0.256975  0.000000  0.138592 -0.119464 -0.061021  0.000000  0.057881 -0.017609  0.000000  0.039096  0.000000  0.000000
15.025673 -0.076136  0.060516  0.236250  0.000000  0.043031 -0.027383 -0.013131  0.000000  0.006096 -0.001964  0.000000 -0.008319  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  Ne6, Ne4, Ne5 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.55 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Ne  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 7 2 2
 0.165401 -0.056200  0.199980  0.129617  0.781566
 0.240000  0.000000 -0.193365  0.000000 -0.455977
 0.469438 -0.420816  0.038814  0.313976  0.139634
 1.225783 -0.534791 -0.007265  0.369762 -0.045160
 3.076395 -0.176241  0.000000  0.286600  0.000000
 7.817582  0.136834  0.000000  0.141749  0.000000
19.144669  0.069476  0.000000  0.044323  0.000000

# average deviation of 5 lowest BSE exc. energies of  Ne6, Ne4, Ne5 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Ne  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 7 2 2 1
 0.165401 -0.056200  0.701725  0.129617  0.283627  0.256762
 0.240000  0.000000 -0.671406  0.000000 -0.147492  0.048412
 0.469438 -0.420816  0.131223  0.313976  0.045737  0.008069
 1.225783 -0.534791 -0.025232  0.369762 -0.017808  0.120335
 3.076395 -0.176241  0.000000  0.286600  0.000000  0.000000
 7.817582  0.136834  0.000000  0.141749  0.000000  0.000000
19.144669  0.069476  0.000000  0.044323  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Ne  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 3 3 2
  0.1100000000  0.0000000000  0.0000000000  0.7509650000  0.0000000000  0.0000000000  0.4703640000  0.0000000000  0.1560560000
  0.1822620000 -0.6570280000 -0.6962800000 -0.2850520000 -0.1900380000 -0.4544680000 -0.0330740000 -0.2350450000 -0.0025910000
  0.2600000000  0.0000000000  0.0000000000  0.0001960000  0.0000000000  0.0000000000 -0.0033150000  0.0000000000  0.0019690000
  0.5890700000 -0.6016880000  0.4033020000  0.0015020000 -0.5309320000 -0.5394880000  0.0041300000  0.9315910000  0.0005250000
  1.8053790000 -0.4530150000  0.4924820000  0.0011000000 -0.6620030000  0.0468090000  0.0011200000  0.2759960000  0.0020130000
  5.4130520000  0.0054460000 -0.1674610000  0.0000000000 -0.4622570000  0.5974500000  0.0000000000  0.0210350000  0.0000000000
 16.3266890000 -0.0321370000 -0.2862870000  0.0000000000 -0.1734000000  0.3785150000  0.0000000000 -0.0166130000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Ne6, Ne4, Ne5 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.03 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Ne  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 3 3 2 1
 0.110000  0.000000  0.000000  0.750965  0.000000  0.000000  0.470364  0.000000  0.156056  0.150760
 0.182262 -0.657028 -0.696280 -0.285052 -0.190038 -0.454468 -0.033074 -0.235045 -0.002591  0.001250
 0.260000  0.000000  0.000000  0.000196  0.000000  0.000000 -0.003315  0.000000  0.001969 -0.001087
 0.589070 -0.601688  0.403302  0.001502 -0.530932 -0.539488  0.004130  0.931591  0.000525  0.000757
 1.805379 -0.453015  0.492482  0.001100 -0.662003  0.046809  0.001120  0.275996  0.002013  0.000797
 5.413052  0.005446 -0.167461  0.000000 -0.462257  0.597450  0.000000  0.021035  0.000000  0.000000
16.326689 -0.032137 -0.286287  0.000000 -0.173400  0.378515  0.000000 -0.016613  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Ne  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 3 2
  0.1100000000  0.0000000000  0.0000000000  0.0000000000  0.4162250000  0.0000000000  0.0000000000  0.0000000000  0.4226290000  0.0000000000  0.0000000000  0.9761290000  0.0000000000  0.1048780000
  0.1822620000 -0.6570280000 -0.6962800000 -0.1001970000 -0.0908790000 -0.1900380000 -0.4544680000  0.8433230000  0.0747970000 -0.2350450000  0.4494180000  7.8821680000 -0.1018160000  0.0257120000
  0.2600000000  0.0000000000  0.0000000000  0.0000000000  0.0008820000  0.0000000000  0.0000000000  0.0000000000  0.0688300000  0.0000000000  0.0000000000  0.2513570000  0.0000000000  0.0251120000
  0.5890700000 -0.6016880000  0.4033020000 -0.3860470000  0.0009650000 -0.5309320000 -0.5394880000 -0.2590830000  0.1087650000  0.9315910000  0.3425360000 -3.7782520000  0.9765480000  0.0042440000
  1.8053790000 -0.4530150000  0.4924820000  0.6243940000  0.0000000000 -0.6620030000  0.0468090000 -0.2856320000  0.0000000000  0.2759960000 -0.7727210000  0.0000000000  0.0984440000  0.0000000000
  5.4130520000  0.0054460000 -0.1674610000  0.3968250000  0.0000000000 -0.4622570000  0.5974500000  0.2583320000  0.0000000000  0.0210350000 -0.1850680000  0.0000000000  0.0207190000  0.0000000000
 16.3266890000 -0.0321370000 -0.2862870000  0.5418390000  0.0000000000 -0.1734000000  0.3785150000  0.2708510000  0.0000000000 -0.0166130000 -0.2221370000  0.0000000000  0.1608310000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Ne6, Ne4, Ne5 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.01 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Ne  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 3 2 1
 0.110000  0.000000  0.000000  0.000000  0.416225  0.000000  0.000000  0.000000  0.422629  0.000000  0.000000  0.976129  0.000000  0.104878  0.122153
 0.182262 -0.657028 -0.696280 -0.100197 -0.090879 -0.190038 -0.454468  0.843323  0.074797 -0.235045  0.449418  7.882168 -0.101816  0.025712 -0.059859
 0.260000  0.000000  0.000000  0.000000  0.000882  0.000000  0.000000  0.000000  0.068830  0.000000  0.000000  0.251357  0.000000  0.025112  0.000266
 0.589070 -0.601688  0.403302 -0.386047  0.000965 -0.530932 -0.539488 -0.259083  0.108765  0.931591  0.342536 -3.778252  0.976548  0.004244 -0.000336
 1.805379 -0.453015  0.492482  0.624394  0.000000 -0.662003  0.046809 -0.285632  0.000000  0.275996 -0.772721  0.000000  0.098444  0.000000  0.000000
 5.413052  0.005446 -0.167461  0.396825  0.000000 -0.462257  0.597450  0.258332  0.000000  0.021035 -0.185068  0.000000  0.020719  0.000000  0.000000
16.326689 -0.032137 -0.286287  0.541839  0.000000 -0.173400  0.378515  0.270851  0.000000 -0.016613 -0.222137  0.000000  0.160831  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  Na3N, Na2O, NaF for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.93 eV
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
Na  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 8 3 2
 0.049895 -0.000246  1.008694 -1.747093 -0.002074  0.872419
 0.100000  0.000000  0.000000  0.393325  0.000000  0.423018
 0.275673 -0.088910  0.046070  0.300437 -0.128295  0.110108
 0.734684 -0.487455 -0.241563  1.884101 -0.345670  0.092914
 1.866708 -0.502007 -0.088006  0.000000 -0.405088  0.000000
 4.647814 -0.084235 -0.021215  0.000000 -0.276507  0.000000
11.135656  0.180415  0.031210  0.000000 -0.102704  0.000000
23.518801  0.037798  0.005040  0.000000 -0.041235  0.000000

# average deviation of 5 lowest BSE exc. energies of  Na3N, Na2O, NaF for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Na  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 8 3 2 1
 0.049895 -0.000246  1.008694  0.588608 -0.002074  2.771108  0.828591
 0.100000  0.000000  0.000000 -0.193432  0.000000  2.719014  1.174644
 0.275673 -0.088910  0.046070  0.008730 -0.128295  0.980363  0.215195
 0.734684 -0.487455 -0.241563 -0.010698 -0.345670  0.188022  0.099959
 1.866708 -0.502007 -0.088006  0.001708 -0.405088  0.065409  0.044983
 4.647814 -0.084235 -0.021215  0.000000 -0.276507  0.000000  0.000000
11.135656  0.180415  0.031210  0.000000 -0.102704  0.000000  0.000000
23.518801  0.037798  0.005040  0.000000 -0.041235  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, making in total 13 basis functions
Na  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 1 8 4 3
  0.0410820000 -0.2333170000  0.8262770000  0.5094620000  0.0725450000 -0.1551300000  0.9305080000  0.4404280000
  0.0800000000  0.0000000000  0.0000000000  0.0000000000 -0.8689950000  0.0000000000  0.0000000000 -0.1155180000
  0.1605740000 -0.3017620000  0.3905510000 -0.8069920000  5.0063010000 -0.1153680000  0.3152210000  0.2173990000
  0.4636720000 -0.2551600000 -0.3093800000  0.2928860000  3.5755150000 -0.3825800000 -0.0465550000  0.0792520000
  1.2609540000 -0.7935250000 -0.2470060000  0.0572010000 -1.3347020000 -0.6496250000 -0.1368810000  0.1624200000
  3.4866090000 -0.3311390000 -0.0771330000  0.0123400000  0.0000000000 -0.5674070000 -0.1064050000  0.0000000000
 10.0576000000  0.2109800000  0.0431480000 -0.0023620000  0.0000000000 -0.2619040000 -0.0496540000  0.0000000000
 23.7908120000  0.0744810000  0.0140470000  0.0007350000  0.0000000000 -0.0608290000 -0.0099360000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Na3N, Na2O, NaF for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.11 eV
# basis set size: 4 s-functions, 3 p-functions, 1 d-function, making in total 18 basis functions
Na  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 2 8 4 3 1
 0.041082 -0.233317  0.826277  0.509462  0.072545 -0.155130  0.930508  0.440428  0.553308
 0.080000  0.000000  0.000000  0.000000 -0.868995  0.000000  0.000000 -0.115518  0.596987
 0.160574 -0.301762  0.390551 -0.806992  5.006301 -0.115368  0.315221  0.217399  0.157938
 0.463672 -0.255160 -0.309380  0.292886  3.575515 -0.382580 -0.046555  0.079252  0.196565
 1.260954 -0.793525 -0.247006  0.057201 -1.334702 -0.649625 -0.136881  0.162420  0.091224
 3.486609 -0.331139 -0.077133  0.012340  0.000000 -0.567407 -0.106405  0.000000  0.000000
10.057600  0.210980  0.043148 -0.002362  0.000000 -0.261904 -0.049654  0.000000  0.000000
23.790812  0.074481  0.014047  0.000735  0.000000 -0.060829 -0.009936  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 2 d-functions, making in total 27 basis functions
Na  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 8 5 4 2
  0.0410820000 -0.2333170000  0.8262770000  0.5094620000  0.0529450000  0.6517740000 -0.1551300000  0.9305080000 -0.3031230000  2.5269710000  0.8242070000  0.3250080000
  0.0800000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  1.1069270000  0.0000000000  0.0000000000  0.0000000000 -3.0504820000  0.0000000000  0.2151660000
  0.1605740000 -0.3017620000  0.3905510000 -0.8069920000  0.2683700000  3.4076410000 -0.1153680000  0.3152210000  0.8325420000 -0.5977310000  0.4421060000  0.3290750000
  0.4636720000 -0.2551600000 -0.3093800000  0.2928860000  0.6774300000736.1481540000 -0.3825800000 -0.0465550000  0.3795910000 -0.2758670000  0.3389820000  0.1820780000
  1.2609540000 -0.7935250000 -0.2470060000  0.0572010000 -0.0061470000 -1.6200510000 -0.6496250000 -0.1368810000 -0.0580980000  0.0998900000  0.0734710000  0.0992260000
  3.4866090000 -0.3311390000 -0.0771330000  0.0123400000 -0.6517910000  0.0000000000 -0.5674070000 -0.1064050000 -0.2564370000  0.0000000000  0.0573430000  0.0000000000
 10.0576000000  0.2109800000  0.0431480000 -0.0023620000  0.1946030000  0.0000000000 -0.2619040000 -0.0496540000 -0.0377150000  0.0000000000 -0.0357320000  0.0000000000
 23.7908120000  0.0744810000  0.0140470000  0.0007350000  0.0593620000  0.0000000000 -0.0608290000 -0.0099360000 -0.0185000000  0.0000000000  0.0188020000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Na3N, Na2O, NaF for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 5 s-functions, 4 p-functions, 2 d-functions, 1 f-function, making in total 34 basis functions
Na  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 8 5 4 2 1
 0.041082 -0.233317  0.826277  0.509462  0.052945  0.651774 -0.155130  0.930508 -0.303123  2.526971  0.824207  0.325008  0.554339
 0.080000  0.000000  0.000000  0.000000  0.000000  1.106927  0.000000  0.000000  0.000000 -3.050482  0.000000  0.215166 -0.043562
 0.160574 -0.301762  0.390551 -0.806992  0.268370  3.407641 -0.115368  0.315221  0.832542 -0.597731  0.442106  0.329075  0.111316
 0.463672 -0.255160 -0.309380  0.292886  0.677430 736.148154 -0.382580 -0.046555  0.379591 -0.275867  0.338982  0.182078 -0.013385
 1.260954 -0.793525 -0.247006  0.057201 -0.006147 -1.620051 -0.649625 -0.136881 -0.058098  0.099890  0.073471  0.099226  0.011487
 3.486609 -0.331139 -0.077133  0.012340 -0.651791  0.000000 -0.567407 -0.106405 -0.256437  0.000000  0.057343  0.000000  0.000000
10.057600  0.210980  0.043148 -0.002362  0.194603  0.000000 -0.261904 -0.049654 -0.037715  0.000000 -0.035732  0.000000  0.000000
23.790812  0.074481  0.014047  0.000735  0.059362  0.000000 -0.060829 -0.009936 -0.018500  0.000000  0.018802  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  MgF2, Mg4, MgH2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.62 eV
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
Mg  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 8 3 2
 0.059428 -0.011565 -0.681875  2.324425 -0.006397  1.475724
 0.095000  0.000000  0.000000 -1.803400  0.000000 -0.216281
 0.168626 -0.012877 -0.474104  0.294440  0.029266  0.427114
 0.673565 -0.382610  0.233824  0.271214  0.275295  0.070848
 1.851828 -0.641604  0.169149  0.000000  0.456042  0.000000
 4.968377 -0.183379  0.039288  0.000000  0.347080  0.000000
12.924389  0.180093 -0.033269  0.000000  0.154513  0.000000
30.653048  0.054377 -0.008503  0.000000  0.041949  0.000000

# average deviation of 5 lowest BSE exc. energies of  MgF2, Mg4, MgH2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Mg  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 8 3 2 1
 0.059428 -0.011565 -0.681875  0.106684 -0.006397  3.496436  2.293306
 0.095000  0.000000  0.000000 -0.055728  0.000000 -1.416126 25.438052
 0.168626 -0.012877 -0.474104  0.024051  0.029266  1.012993  9.213862
 0.673565 -0.382610  0.233824 -0.001708  0.275295  0.005372  5.220141
 1.851828 -0.641604  0.169149 -0.000336  0.456042 -0.020417 -0.097480
 4.968377 -0.183379  0.039288  0.000000  0.347080  0.000000  0.000000
12.924389  0.180093 -0.033269  0.000000  0.154513  0.000000  0.000000
30.653048  0.054377 -0.008503  0.000000  0.041949  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, making in total 13 basis functions
Mg  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 1 8 4 3
  0.0534630000  0.5099300000 -0.5286470000 -0.6673590000  0.2931920000  0.1821440000 -0.5409870000  0.1514710000
  0.0850000000  0.0000000000  0.0000000000  0.0000000000 -0.0928910000  0.0000000000  0.0000000000 -0.0801740000
  0.1504680000  0.3397450000 -0.5892540000  0.7229310000  0.0022170000  0.2793280000 -0.7602280000  0.0508380000
  0.5374650000 -0.3105580000 -0.1199250000  0.0226980000  0.0692590000  0.3221600000 -0.0210620000  0.0001680000
  1.4957690000 -0.6578890000 -0.5099540000 -0.1730370000 -0.0281850000  0.6282460000  0.2680640000 -0.0011500000
  4.2720100000 -0.2582130000 -0.2587320000  0.0318860000  0.0000000000  0.5690680000  0.2181210000  0.0000000000
 12.2758590000  0.1614160000  0.1702140000 -0.0226250000  0.0000000000  0.2509630000  0.0951080000  0.0000000000
 30.6651130000  0.0505100000  0.0544260000 -0.0041490000  0.0000000000  0.0591510000  0.0214900000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  MgF2, Mg4, MgH2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.16 eV
# basis set size: 4 s-functions, 3 p-functions, 1 d-function, making in total 18 basis functions
Mg  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 2 8 4 3 1
 0.053463  0.509930 -0.528647 -0.667359  0.293192  0.182144 -0.540987  0.151471  1.090050
 0.085000  0.000000  0.000000  0.000000 -0.092891  0.000000  0.000000 -0.080174  6.158457
 0.150468  0.339745 -0.589254  0.722931  0.002217  0.279328 -0.760228  0.050838  6.740313
 0.537465 -0.310558 -0.119925  0.022698  0.069259  0.322160 -0.021062  0.000168  1.458671
 1.495769 -0.657889 -0.509954 -0.173037 -0.028185  0.628246  0.268064 -0.001150  0.084577
 4.272010 -0.258213 -0.258732  0.031886  0.000000  0.569068  0.218121  0.000000  0.000000
12.275859  0.161416  0.170214 -0.022625  0.000000  0.250963  0.095108  0.000000  0.000000
30.665113  0.050510  0.054426 -0.004149  0.000000  0.059151  0.021490  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 2 d-functions, making in total 27 basis functions
Mg  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 8 5 4 2
  0.0534630000  0.5099300000 -0.5286470000 -0.6673590000  0.1229430000  0.7733050000  0.1821440000 -0.5409870000 -0.7079690000  0.5431920000  0.1805510000  0.2696470000
  0.0850000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.8966140000  0.0000000000  0.0000000000  0.0000000000 -0.6268460000  0.0000000000  0.0056340000
  0.1504680000  0.3397450000 -0.5892540000  0.7229310000 -0.0192220000  0.1432070000  0.2793280000 -0.7602280000  0.4018050000 -0.2794860000  0.8703750000  0.1204330000
  0.5374650000 -0.3105580000 -0.1199250000  0.0226980000  0.8945050000  0.0916550000  0.3221600000 -0.0210620000  0.5478820000 -0.0590140000  0.4492320000  0.0136850000
  1.4957690000 -0.6578890000 -0.5099540000 -0.1730370000 -0.4042810000  0.1002880000  0.6282460000  0.2680640000 -0.1758350000  0.0072010000  0.0724860000  0.0040990000
  4.2720100000 -0.2582130000 -0.2587320000  0.0318860000  0.1140430000  0.0000000000  0.5690680000  0.2181210000 -0.0719050000  0.0000000000  0.0398430000  0.0000000000
 12.2758590000  0.1614160000  0.1702140000 -0.0226250000 -0.0879900000  0.0000000000  0.2509630000  0.0951080000 -0.0323250000  0.0000000000 -0.0181200000  0.0000000000
 30.6651130000  0.0505100000  0.0544260000 -0.0041490000 -0.0135990000  0.0000000000  0.0591510000  0.0214900000 -0.0049000000  0.0000000000  0.0294770000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  MgF2, Mg4, MgH2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.13 eV
# basis set size: 5 s-functions, 4 p-functions, 2 d-functions, 1 f-function, making in total 34 basis functions
Mg  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 8 5 4 2 1
 0.053463  0.509930 -0.528647 -0.667359  0.122943  0.773305  0.182144 -0.540987 -0.707969  0.543192  0.180551  0.269647 -0.547200
 0.085000  0.000000  0.000000  0.000000  0.000000 -0.896614  0.000000  0.000000  0.000000 -0.626846  0.000000  0.005634  6.175927
 0.150468  0.339745 -0.589254  0.722931 -0.019222  0.143207  0.279328 -0.760228  0.401805 -0.279486  0.870375  0.120433  8.184875
 0.537465 -0.310558 -0.119925  0.022698  0.894505  0.091655  0.322160 -0.021062  0.547882 -0.059014  0.449232  0.013685  0.829857
 1.495769 -0.657889 -0.509954 -0.173037 -0.404281  0.100288  0.628246  0.268064 -0.175835  0.007201  0.072486  0.004099  0.108656
 4.272010 -0.258213 -0.258732  0.031886  0.114043  0.000000  0.569068  0.218121 -0.071905  0.000000  0.039843  0.000000  0.000000
12.275859  0.161416  0.170214 -0.022625 -0.087990  0.000000  0.250963  0.095108 -0.032325  0.000000 -0.018120  0.000000  0.000000
30.665113  0.050510  0.054426 -0.004149 -0.013599  0.000000  0.059151  0.021490 -0.004900  0.000000  0.029477  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  Al2O3, AlF3, AlH3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.76 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Al  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.078268 -0.241351  0.151154 -0.270738  0.298932
 0.125000  0.000000 -0.156898  0.000000  2.973296
 0.242419 -0.551006  0.022125 -0.395233 -0.002459
 0.454181  0.238368 -0.001564  0.031531  0.114765
 1.212902  0.095249  0.010445  0.017523 -0.122175

# average deviation of 5 lowest BSE exc. energies of  Al2O3, AlF3, AlH3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Al  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 5 2 2 1
 0.078268 -0.241351  0.377221 -0.270738  0.101501 -0.227410
 0.125000  0.000000 -0.194479  0.000000 -0.095539  0.338960
 0.242419 -0.551006  0.013716 -0.395233 -0.014182  0.599633
 0.454181  0.238368 -0.006087  0.031531 -0.001331  0.036702
 1.212902  0.095249  0.000084  0.017523  0.002408  0.161013

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Al  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 3 3 2
  0.0782680000 -0.2413510000 -1.6483200000  1.8225520000 -0.2707380000 -1.2083900000 -2.6807350000  0.7355300000 -0.0676190000
  0.1250000000  0.0000000000  0.0000000000 -1.4665390000  0.0000000000  0.0000000000 11.8761600000  0.0000000000  0.2510700000
  0.2424190000 -0.5510060000  1.6921560000  0.1214380000 -0.3952330000  1.0762710000 -3.3086940000  1.7586880000  0.1488440000
  0.4541810000  0.2383680000 -0.6621920000  0.0988070000  0.0315310000  0.0596010000 -0.7130470000  0.6109250000  0.1000690000
  1.2129020000  0.0952490000 -0.2302420000  0.0989970000  0.0175230000 -0.0819200000  0.0904400000  0.3592340000  0.0432010000

# average deviation of 5 lowest BSE exc. energies of  Al2O3, AlF3, AlH3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.21 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Al  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 3 3 2 1
 0.078268 -0.241351 -1.648320  1.822552 -0.270738 -1.208390 -2.680735  0.735530 -0.067619  0.761122
 0.125000  0.000000  0.000000 -1.466539  0.000000  0.000000 11.876160  0.000000  0.251070 -0.117146
 0.242419 -0.551006  1.692156  0.121438 -0.395233  1.076271 -3.308694  1.758688  0.148844 -0.000004
 0.454181  0.238368 -0.662192  0.098807  0.031531  0.059601 -0.713047  0.610925  0.100069 -0.010163
 1.212902  0.095249 -0.230242  0.098997  0.017523 -0.081920  0.090440  0.359234  0.043201  0.016542

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Al  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0471860000 -0.3996060000 -0.4218960000  0.6561230000 -1.4161660000 -0.4769930000 -0.5538090000  0.6085090000 -0.2100300000  0.1669560000  0.0535300000 -0.0660190000  0.0712200000  0.8336090000
  0.0830000000  0.0000000000  0.0000000000  0.0000000000 -7.8927840000  0.0000000000  0.0000000000  0.0000000000  0.2120240000  0.0000000000  0.0000000000  0.1124200000  0.0000000000 -0.2384480000
  0.1383160000 -0.9050650000  0.1082020000 -0.3932370000  0.4819660000 -0.7832070000 -0.0843490000 -0.5556690000  0.1136180000  0.4295390000 -0.5429340000  0.1015450000  0.3651080000  0.0766030000
  0.3198660000  0.0204290000  0.6822530000 -0.0817920000  0.1183010000 -0.3915960000  0.8176810000  0.2744570000  0.1002250000  0.8310770000  0.5169700000  0.1063050000  0.8959290000  0.2621340000
  0.9325570000  0.1440680000 -0.5872200000 -0.6388880000  0.1328860000  0.0756100000 -0.1325850000 -0.4956040000  0.1026710000  0.3113420000 -0.6596210000  0.1139440000  0.2427660000  0.0108610000

# average deviation of 5 lowest BSE exc. energies of  Al2O3, AlF3, AlH3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Al  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.047186 -0.399606 -0.421896  0.656123 -1.416166 -0.476993 -0.553809  0.608509 -0.210030  0.166956  0.053530 -0.066019  0.071220  0.833609  0.150294
 0.083000  0.000000  0.000000  0.000000 -7.892784  0.000000  0.000000  0.000000  0.212024  0.000000  0.000000  0.112420  0.000000 -0.238448  0.021402
 0.138316 -0.905065  0.108202 -0.393237  0.481966 -0.783207 -0.084349 -0.555669  0.113618  0.429539 -0.542934  0.101545  0.365108  0.076603  0.044288
 0.319866  0.020429  0.682253 -0.081792  0.118301 -0.391596  0.817681  0.274457  0.100225  0.831077  0.516970  0.106305  0.895929  0.262134 -0.012769
 0.932557  0.144068 -0.587220 -0.638888  0.132886  0.075610 -0.132585 -0.495604  0.102671  0.311342 -0.659621  0.113944  0.242766  0.010861 -0.004410

# average deviation of 5 lowest BSE exc. energies of  Si2H6, SiF4, SiO2, Si2OH6 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.48 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Si  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.087337 -0.207273  0.584252 -0.353922  0.750795
 0.140000  0.000000  0.027180  0.000000  0.030717
 0.238884 -0.558640  0.017558 -0.409894  0.023099
 0.506394 -0.024324 -0.004390 -0.213717  0.013875
 1.256768  0.227718  0.001000  0.067776  0.010000

# average deviation of 5 lowest BSE exc. energies of  Si2H6, SiF4, SiO2, Si2OH6 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Si  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 5 2 2 1
 0.087337 -0.207273  0.691821 -0.353922  0.635149  1.240836
 0.140000  0.000000  0.213587  0.000000  0.402682 -0.027957
 0.238884 -0.558640 -0.053575 -0.409894  0.341359  0.112888
 0.506394 -0.024324 -0.022630 -0.213717 -0.078429  0.100000
 1.256768  0.227718  0.001000  0.067776  0.010000  0.100000

# average deviation of 5 lowest BSE exc. energies of  Si2H6, SiF4, SiO2, Si2OH6 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Si  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.068212  0.122025  0.304030  0.250129  0.229585  1.478439
 0.139987  0.446205  0.246474  0.474592  0.236592  0.423888
 0.326563  0.728834 -0.044347  0.423382 -0.032252  0.186122
 0.513245 -0.228940 -0.004043  0.121487 -0.009688  0.098601
 1.359614 -0.283798  0.006716 -0.059172  0.003415  0.100147
 2.693604  0.015333  0.000000 -0.005800  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Si  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0682120000  0.1220250000  0.3652450000 -1.9492810000  0.2501290000  0.6474140000  0.2205490000  0.1390670000  0.2669830000
  0.1399870000  0.4462050000 -0.0183120000  0.6208570000  0.4745920000  0.3103180000 -0.0919960000  0.2813510000  0.0274420000
  0.3265630000  0.7288340000 -0.2283950000  0.1960350000  0.4233820000 -0.2595060000 -0.0259910000  0.2823110000  0.0109000000
  0.5132450000 -0.2289400000 -0.2760160000  0.1008220000  0.1214870000 -0.2695590000  0.0015040000  0.5177320000 -0.0109980000
  1.3596140000 -0.2837980000  0.4848160000  0.1000020000 -0.0591720000  0.0554590000  0.0010070000  0.1346390000 -0.0005040000
  2.6936040000  0.0153330000 -0.0733250000  0.0000000000 -0.0058000000  0.0239960000  0.0000000000  0.0439200000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Si2H6, SiF4, SiO2, Si2OH6 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Si  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.068212  0.122025  0.365245 -1.949281  0.250129  0.647414  0.220549  0.139067  0.266983  0.155795
 0.139987  0.446205 -0.018312  0.620857  0.474592  0.310318 -0.091996  0.281351  0.027442  0.344529
 0.326563  0.728834 -0.228395  0.196035  0.423382 -0.259506 -0.025991  0.282311  0.010900  0.005207
 0.513245 -0.228940 -0.276016  0.100822  0.121487 -0.269559  0.001504  0.517732 -0.010998 -0.000960
 1.359614 -0.283798  0.484816  0.100002 -0.059172  0.055459  0.001007  0.134639 -0.000504  0.001000
 2.693604  0.015333 -0.073325  0.000000 -0.005800  0.023996  0.000000  0.043920  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Si  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 3 2
  0.0400000000  0.0000000000  0.0000000000  0.0000000000  2.6025850000  0.0000000000  0.0000000000  0.0000000000  0.6724770000  0.0000000000  0.0000000000  4.3408020000  0.0000000000 -2.5180340000
  0.0682120000  0.1220250000  0.3652450000  0.1479380000 -1.2445640000  0.2501290000  0.6474140000 -0.0630110000  0.1988020000  0.1390670000  0.4062070000 -0.0846270000  0.6556730000  0.1071980000
  0.1399870000  0.4462050000 -0.0183120000 -0.4496930000  0.2102600000  0.4745920000  0.3103180000  0.3368860000 -0.0951250000  0.2813510000 -0.3775630000  4.0132340000 -0.7221300000  0.0129000000
  0.3265630000  0.7288340000 -0.2283950000  0.9682410000  0.1146370000  0.4233820000 -0.2595060000 -0.9641900000 -0.0089590000  0.2823110000  0.7992780000  0.6415100000  0.4349370000  0.0605870000
  0.5132450000 -0.2289400000 -0.2760160000 -0.7073600000  0.1245710000  0.1214870000 -0.2695590000  0.8541260000  0.0012570000  0.5177320000 -0.5878810000  0.0459680000  0.7441910000  0.1526200000
  1.3596140000 -0.2837980000  0.4848160000  0.0097080000  0.1009600000 -0.0591720000  0.0554590000 -0.1584070000  0.0010010000  0.1346390000 -0.0656670000  0.1000640000  0.4214210000  0.0348570000
  2.6936040000  0.0153330000 -0.0733250000 -0.0101900000  0.0000000000 -0.0058000000  0.0239960000  0.0142210000  0.0000000000  0.0439200000 -0.0217960000  0.0000000000 -0.0216480000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Si2H6, SiF4, SiO2, Si2OH6 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Si  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 3 2 1
 0.040000  0.000000  0.000000  0.000000  2.602585  0.000000  0.000000  0.000000  0.672477  0.000000  0.000000  4.340802  0.000000 -2.518034  0.507143
 0.068212  0.122025  0.365245  0.147938 -1.244564  0.250129  0.647414 -0.063011  0.198802  0.139067  0.406207 -0.084627  0.655673  0.107198  0.817039
 0.139987  0.446205 -0.018312 -0.449693  0.210260  0.474592  0.310318  0.336886 -0.095125  0.281351 -0.377563  4.013234 -0.722130  0.012900 -1.096020
 0.326563  0.728834 -0.228395  0.968241  0.114637  0.423382 -0.259506 -0.964190 -0.008959  0.282311  0.799278  0.641510  0.434937  0.060587 -0.758599
 0.513245 -0.228940 -0.276016 -0.707360  0.124571  0.121487 -0.269559  0.854126  0.001257  0.517732 -0.587881  0.045968  0.744191  0.152620 -0.000167
 1.359614 -0.283798  0.484816  0.009708  0.100960 -0.059172  0.055459 -0.158407  0.001001  0.134639 -0.065667  0.100064  0.421421  0.034857  0.010000
 2.693604  0.015333 -0.073325 -0.010190  0.000000 -0.005800  0.023996  0.014221  0.000000  0.043920 -0.021796  0.000000 -0.021648  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  H3PO4, PF5, HCP, PF3, PH3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.42 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
P   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.098012 -0.292907  0.168591 -0.517934  0.101930
 0.160000  0.000000 -0.001804  0.000000 -0.032343
 0.284968 -0.973819  0.000666 -0.806871  0.030504
 0.708433 -0.023088  0.000164 -0.351511  0.001575
 1.631862  0.335074  0.000000  0.123300  0.000000

# average deviation of 5 lowest BSE exc. energies of  H3PO4, PF5, HCP, PF3, PH3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.25 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
P   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 5 2 2 1
 0.098012 -0.292907  0.175057 -0.517934  0.152026  2.044031
 0.160000  0.000000 -0.024874  0.000000 -0.095921 -1.078089
 0.284968 -0.973819  0.001399 -0.806871  0.045658  0.607067
 0.708433 -0.023088  0.001164 -0.351511 -0.003532 -0.031829
 1.631862  0.335074 -0.000527  0.123300  0.000136  0.058267

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
P   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 3 3 2
  0.0980120000 -0.2929070000  1.3289070000  0.1570540000 -0.5179340000  1.0620720000  0.3131390000  0.4074610000  0.2317720000
  0.1600000000  0.0000000000  0.0000000000  1.2469270000  0.0000000000  0.0000000000 -0.4724000000  0.0000000000 -0.1112850000
  0.2849680000 -0.9738190000 -0.8512470000  0.4734810000 -0.8068710000 -0.1388840000  0.0020980000  0.6991840000  0.0437200000
  0.7084330000 -0.0230880000  0.0080460000  0.1289440000 -0.3515110000 -0.3895570000 -0.0182110000  0.5030290000 -0.0057220000
  1.6318620000  0.3350740000  0.3415130000  0.0518950000  0.1233000000  0.1344600000  0.0000660000  0.1746720000  0.0026990000

# average deviation of 5 lowest BSE exc. energies of  H3PO4, PF5, HCP, PF3, PH3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
P   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 3 3 2 1
 0.098012 -0.292907  1.328907  0.157054 -0.517934  1.062072  0.313139  0.407461  0.231772  0.957226
 0.160000  0.000000  0.000000  1.246927  0.000000  0.000000 -0.472400  0.000000 -0.111285  0.161251
 0.284968 -0.973819 -0.851247  0.473481 -0.806871 -0.138884  0.002098  0.699184  0.043720  0.042618
 0.708433 -0.023088  0.008046  0.128944 -0.351511 -0.389557 -0.018211  0.503029 -0.005722 -0.009482
 1.631862  0.335074  0.341513  0.051895  0.123300  0.134460  0.000066  0.174672  0.002699  0.009981

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
P   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 3 2
  0.0500000000  0.0000000000  0.0000000000  0.0000000000  1.5041010000  0.0000000000  0.0000000000  0.0000000000  0.6735140000  0.0000000000  0.0000000000  4.0996070000  0.0000000000  0.0719610000
  0.0757780000  0.0874790000  0.5231370000  0.5381510000 -0.8867220000  0.1842690000  0.7219240000 -0.2263440000 -0.2535130000  0.0304210000  0.2643550000 -0.2609800000  0.0176940000  0.2091620000
  0.1661310000  0.4914670000  0.2715190000 -0.9897780000  0.1594030000  0.3698490000  0.1536410000  0.1783590000  0.2481970000  0.3106500000  0.1316480000  0.8331120000 -0.0929240000  0.1048990000
  0.3723770000  0.6680250000 -0.7163900000  0.4070660000  0.1000600000  0.4011950000 -0.2456740000  0.5485510000  0.0047550000  0.4927280000  0.9820640000  0.0999440000  0.4364760000  0.1000000000
  0.6885320000 -0.1139790000  0.1187850000  0.1008900000  0.1000000000  0.1275340000 -0.3055200000 -0.2563630000  0.0100000000  0.5070700000 -0.5926080000  0.1000000000  0.8740570000  0.1000000000
  1.8339200000 -0.3068150000  0.3059330000  0.1269550000  0.0000000000 -0.0388650000  0.1031340000  0.0382430000  0.0000000000  0.1402330000 -0.0244200000  0.0000000000  0.1381450000  0.0000000000
  3.3381530000  0.0394540000 -0.0559020000 -0.0363330000  0.0000000000 -0.0127840000  0.0051660000 -0.0210330000  0.0000000000  0.0235300000 -0.0269030000  0.0000000000  0.0053110000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  H3PO4, PF5, HCP, PF3, PH3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.05 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
P   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 3 2 1
 0.050000  0.000000  0.000000  0.000000  1.504101  0.000000  0.000000  0.000000  0.673514  0.000000  0.000000  4.099607  0.000000  0.071961  1.183837
 0.075778  0.087479  0.523137  0.538151 -0.886722  0.184269  0.721924 -0.226344 -0.253513  0.030421  0.264355 -0.260980  0.017694  0.209162 -1.501854
 0.166131  0.491467  0.271519 -0.989778  0.159403  0.369849  0.153641  0.178359  0.248197  0.310650  0.131648  0.833112 -0.092924  0.104899  0.099889
 0.372377  0.668025 -0.716390  0.407066  0.100060  0.401195 -0.245674  0.548551  0.004755  0.492728  0.982064  0.099944  0.436476  0.100000  0.100000
 0.688532 -0.113979  0.118785  0.100890  0.100000  0.127534 -0.305520 -0.256363  0.010000  0.507070 -0.592608  0.100000  0.874057  0.100000  0.100000
 1.833920 -0.306815  0.305933  0.126955  0.000000 -0.038865  0.103134  0.038243  0.000000  0.140233 -0.024420  0.000000  0.138145  0.000000  0.000000
 3.338153  0.039454 -0.055902 -0.036333  0.000000 -0.012784  0.005166 -0.021033  0.000000  0.023530 -0.026903  0.000000  0.005311  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  SF2, HSSH, CS2, S2, S5, H2SO4, SF4 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.49 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
S   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.140587 -0.176972 -0.449344 -0.213310  1.437270
 0.180000  0.000000  0.699705  0.000000 -0.581446
 0.410168 -0.733925 -0.087721 -0.605595  0.161236
 1.131471  0.127069  0.004694 -0.162197  0.046075
 2.215855  0.170963  0.000000  0.092192  0.000000

# average deviation of 5 lowest BSE exc. energies of  SF2, HSSH, CS2, S2, S5, H2SO4, SF4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.21 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
S   aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 5 2 2 1
 0.140587 -0.176972  0.303760 -0.213310  2.699087  0.389575
 0.180000  0.000000 -0.074319  0.000000 -1.600340 -0.017753
 0.410168 -0.733925 -0.002006 -0.605595  0.397150  0.195049
 1.131471  0.127069  0.002694 -0.162197  0.010289  0.078599
 2.215855  0.170963  0.000000  0.092192  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  SF2, HSSH, CS2, S2, S5, H2SO4, SF4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.16 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
S   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.070571  0.001593  0.418160  0.025975  0.666096  0.133903
 0.181514  0.307054  0.271991  0.249564  0.229560  0.330577
 0.417525  0.862753 -0.020261  0.507608  0.045442  0.194903
 0.861004 -0.099161  0.000475  0.160834  0.010000  0.100000
 2.362752 -0.351216  0.000000 -0.035665  0.000000  0.000000
 3.817591  0.075559  0.000000 -0.019219  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
S   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.1000000000  0.0000000000  0.0000000000 -0.6467750000  0.0000000000  0.0000000000  0.1260810000  0.0000000000  0.8659450000
  0.1405870000 -0.1769720000 -0.6255130000  0.3802960000 -0.2133100000  1.1557000000 -0.1819480000  0.2178800000 -0.5124060000
  0.1815140000  0.0000000000  0.0000000000 -0.0409340000  0.0000000000  0.0000000000  0.1022990000  0.0000000000  0.1835600000
  0.4101680000 -0.7339250000  0.6834970000  0.0162930000 -0.6055950000 -0.3691730000 -0.0115600000  0.8667860000  0.0407570000
  1.1314710000  0.1270690000 -0.2098770000  0.0010250000 -0.1621970000 -0.0947370000  0.0017450000  0.3504140000 -0.0122630000
  2.2158550000  0.1709630000 -0.0807270000  0.0000000000  0.0921920000  0.0578450000  0.0000000000  0.1137630000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  SF2, HSSH, CS2, S2, S5, H2SO4, SF4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
S   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.100000  0.000000  0.000000 -0.646775  0.000000  0.000000  0.126081  0.000000  0.865945  0.441198
 0.140587 -0.176972 -0.625513  0.380296 -0.213310  1.155700 -0.181948  0.217880 -0.512406  0.063436
 0.181514  0.000000  0.000000 -0.040934  0.000000  0.000000  0.102299  0.000000  0.183560  0.648997
 0.410168 -0.733925  0.683497  0.016293 -0.605595 -0.369173 -0.011560  0.866786  0.040757  0.166239
 1.131471  0.127069 -0.209877  0.001025 -0.162197 -0.094737  0.001745  0.350414 -0.012263  0.076150
 2.215855  0.170963 -0.080727  0.000000  0.092192  0.057845  0.000000  0.113763  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
S   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 3 2
  0.0705710000  0.0015930000  0.3596070000 -0.3788030000  1.3565780000  0.0259750000  0.7404340000 -0.3410400000 -0.3047840000 -0.0199530000 -0.1582170000  0.3822440000  0.0608510000 -0.0117160000
  0.1100000000  0.0000000000  0.0000000000  0.0000000000 -1.6471380000  0.0000000000  0.0000000000  0.0000000000  0.7200630000  0.0000000000  0.0000000000  0.5425850000  0.0000000000  0.2178380000
  0.1815140000  0.3070540000  0.4192300000  0.2595470000  0.5217570000  0.2495640000  0.7865440000  0.2042340000  0.1040990000  0.2047460000 -0.1205030000  0.7558910000  0.1731380000  0.2176390000
  0.4175250000  0.8627530000 -0.7376410000 -0.2365340000 -0.1373300000  0.5076080000 -0.5365480000  0.8476200000 -0.1204900000  0.4723190000  0.7466410000  0.1102070000  0.7687250000  0.0983080000
  0.8610040000 -0.0991610000  0.2061330000  0.1394450000  0.0540140000  0.1608340000 -0.1704540000 -0.6561810000 -0.0024320000  0.3448180000 -0.3254400000 -0.0547620000  0.6799540000  0.0755320000
  2.3627520000 -0.3512160000  0.1790940000  0.9010790000  0.0000000000 -0.0356650000  0.0646080000  0.2167350000  0.0000000000  0.1047570000  0.0426900000  0.0000000000  0.0577880000  0.0000000000
  3.8175910000  0.0755590000 -0.0457130000 -0.3341030000  0.0000000000 -0.0192190000  0.0017140000 -0.0650820000  0.0000000000  0.0074980000 -0.0246620000  0.0000000000  0.0131180000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  SF2, HSSH, CS2, S2, S5, H2SO4, SF4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.06 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
S   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 3 2 1
 0.070571  0.001593  0.359607 -0.378803  1.356578  0.025975  0.740434 -0.341040 -0.304784 -0.019953 -0.158217  0.382244  0.060851 -0.011716 -0.458345
 0.110000  0.000000  0.000000  0.000000 -1.647138  0.000000  0.000000  0.000000  0.720063  0.000000  0.000000  0.542585  0.000000  0.217838  4.089297
 0.181514  0.307054  0.419230  0.259547  0.521757  0.249564  0.786544  0.204234  0.104099  0.204746 -0.120503  0.755891  0.173138  0.217639  3.922620
 0.417525  0.862753 -0.737641 -0.236534 -0.137330  0.507608 -0.536548  0.847620 -0.120490  0.472319  0.746641  0.110207  0.768725  0.098308  0.094160
 0.861004 -0.099161  0.206133  0.139445  0.054014  0.160834 -0.170454 -0.656181 -0.002432  0.344818 -0.325440 -0.054762  0.679954  0.075532  0.241249
 2.362752 -0.351216  0.179094  0.901079  0.000000 -0.035665  0.064608  0.216735  0.000000  0.104757  0.042690  0.000000  0.057788  0.000000  0.000000
 3.817591  0.075559 -0.045713 -0.334103  0.000000 -0.019219  0.001714 -0.065082  0.000000  0.007498 -0.024662  0.000000  0.013118  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ClF, HCl, CCl4, ClF3, Cl2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.67 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Cl  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.150015 -0.402600  0.538259 -0.299835  0.553722
 0.200000  0.000000  0.141764  0.000000 -0.338051
 0.461213 -1.015493 -0.034068 -0.463530  0.076868
 1.470718  0.023266  0.002838 -0.193945  0.001000
 2.379078  0.349065  0.000000  0.116462  0.000000

# average deviation of 5 lowest BSE exc. energies of  ClF, HCl, CCl4, ClF3, Cl2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.30 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Cl  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 5 2 2 1
 0.150015 -0.402600  0.107939 -0.299835  3.235711  0.238500
 0.200000  0.000000 -0.060203  0.000000 -2.134242 -0.019243
 0.461213 -1.015493  0.011126 -0.463530  0.581740  0.153635
 1.470718  0.023266 -0.000592 -0.193945  0.003931  0.072740
 2.379078  0.349065  0.000000  0.116462  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ClF, HCl, CCl4, ClF3, Cl2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.21 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Cl  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.089685  0.053469  0.167696  0.129741  0.854337  1.089528
 0.225105  0.492962 -0.092800  0.367216 -0.345092  0.100000
 0.515012  0.656897  0.001000  0.409671  0.010000  0.100000
 1.107869 -0.013978  0.001000  0.165914  0.010000  0.100000
 2.685006 -0.363217  0.000000 -0.038757  0.000000  0.000000
 4.577034  0.065052  0.000000 -0.018555  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Cl  aug-DZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 5 3 3 2
  0.1500150000 -0.4026000000  0.6814370000 -0.4781460000 -0.2998350000  1.0366340000 -0.2735210000  0.1549470000  0.9017370000
  0.2000000000  0.0000000000  0.0000000000  0.9308280000  0.0000000000  0.0000000000  1.3686620000  0.0000000000 -0.3653820000
  0.4612130000 -1.0154930000 -0.7025160000 -0.2554210000 -0.4635300000 -0.4390230000  0.0412070000  0.7668780000 -0.0017840000
  1.4707180000  0.0232660000  0.1700520000  0.1377860000 -0.1939450000 -0.2127810000  0.0931410000  0.3038570000 -0.0090560000
  2.3790780000  0.3490650000  0.1531380000  0.0000000000  0.1164620000  0.1600680000  0.0000000000  0.0748980000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Cl  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0896850000  0.0534690000  0.5587440000  3.1305910000  0.1297410000  1.1054270000  0.7418970000 -0.0014000000 -0.1655930000
  0.2251050000  0.4929620000  0.1326000000 -0.1787710000  0.3672160000  0.7983870000 -0.0427650000  0.2756530000 -0.0054850000
  0.5150120000  0.6568970000 -0.6312340000 -0.1258150000  0.4096710000 -0.4359000000  0.0599890000  0.5425880000 -0.0029480000
  1.1078690000 -0.0139780000  0.1704710000  0.0916560000  0.1659140000 -0.0696030000  0.0020360000  0.3036410000  0.0009990000
  2.6850060000 -0.3632170000  0.2893840000  0.0000000000 -0.0387570000  0.0624150000  0.0000000000  0.1126600000  0.0000000000
  4.5770340000  0.0650520000 -0.0569170000  0.0000000000 -0.0185550000  0.0049810000  0.0000000000  0.0082550000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ClF, HCl, CCl4, ClF3, Cl2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Cl  aug-DZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 5 3 3 2 1
 0.150015 -0.402600  0.681437 -0.478146 -0.299835  1.036634 -0.273521  0.154947  0.901737  0.928914
 0.200000  0.000000  0.000000  0.930828  0.000000  0.000000  1.368662  0.000000 -0.365382 -0.103989
 0.461213 -1.015493 -0.702516 -0.255421 -0.463530 -0.439023  0.041207  0.766878 -0.001784  0.108120
 1.470718  0.023266  0.170052  0.137786 -0.193945 -0.212781  0.093141  0.303857 -0.009056  0.127055
 2.379078  0.349065  0.153138  0.000000  0.116462  0.160068  0.000000  0.074898  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ClF, HCl, CCl4, ClF3, Cl2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Cl  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.089685  0.053469  0.558744  3.130591  0.129741  1.105427  0.741897 -0.001400 -0.165593  1.944916
 0.225105  0.492962  0.132600 -0.178771  0.367216  0.798387 -0.042765  0.275653 -0.005485  0.377613
 0.515012  0.656897 -0.631234 -0.125815  0.409671 -0.435900  0.059989  0.542588 -0.002948  0.076831
 1.107869 -0.013978  0.170471  0.091656  0.165914 -0.069603  0.002036  0.303641  0.000999  0.098217
 2.685006 -0.363217  0.289384  0.000000 -0.038757  0.062415  0.000000  0.112660  0.000000  0.000000
 4.577034  0.065052 -0.056917  0.000000 -0.018555  0.004981  0.000000  0.008255  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Cl  aug-TZVP-MOLOPT-GTH-tier-1-SR
1
2 0 3 7 4 4 3 2
  0.0896850000  0.0534690000  0.5587440000 -0.0745180000  1.4648920000  0.1297410000  1.1054270000 -0.4648820000  2.6293740000 -0.0014000000 -0.5589270000 -2.1673940000 -0.1470030000  0.8620500000
  0.1500000000  0.0000000000  0.0000000000  0.0000000000 -1.5364620000  0.0000000000  0.0000000000  0.0000000000 -2.1901990000  0.0000000000  0.0000000000  0.2947190000  0.0000000000  0.4481770000
  0.2251050000  0.4929620000  0.1326000000  0.1133370000  0.9009320000  0.3672160000  0.7983870000  0.8729680000  1.4719690000  0.2756530000  0.6834110000 -0.0728970000  0.3424410000  0.0376160000
  0.5150120000  0.6568970000 -0.6312340000 -0.5847890000 -0.4020630000  0.4096710000 -0.4359000000 -0.4525560000 -0.1856810000  0.5425880000  0.1523660000  0.0143290000  0.7155530000  0.1006270000
  1.1078690000 -0.0139780000  0.1704710000  0.2400580000  0.1333880000  0.1659140000 -0.0696030000 -0.1395840000  0.0907770000  0.3036410000 -0.2558730000  0.0238630000  0.3935370000  0.1103450000
  2.6850060000 -0.3632170000  0.2893840000  0.9062260000  0.0000000000 -0.0387570000  0.0624150000  0.0993730000  0.0000000000  0.1126600000  0.0227610000  0.0000000000  0.0244120000  0.0000000000
  4.5770340000  0.0650520000 -0.0569170000 -0.2226760000  0.0000000000 -0.0185550000  0.0049810000  0.0141880000  0.0000000000  0.0082550000 -0.0239820000  0.0000000000  0.0129670000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Cl  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 3 2
  0.0500000000  0.0000000000  0.0000000000  0.0000000000  0.6233810000  0.0000000000  0.0000000000  0.0000000000  0.5507950000  0.0000000000  0.0000000000 -0.1101800000  0.0000000000  1.2483000000
  0.0896850000  0.0534690000  0.5587440000 -0.0745180000 -0.1222900000  0.1297410000  1.1054270000 -0.4648820000  0.2718030000 -0.0014000000 -0.5589270000  0.0595730000 -0.1470030000 -0.3723680000
  0.2251050000  0.4929620000  0.1326000000  0.1133370000  0.0775330000  0.3672160000  0.7983870000  0.8729680000  0.3485500000  0.2756530000  0.6834110000  0.1000180000  0.3424410000  0.1692390000
  0.5150120000  0.6568970000 -0.6312340000 -0.5847890000  0.0344860000  0.4096710000 -0.4359000000 -0.4525560000 -0.0154550000  0.5425880000  0.1523660000  0.1745530000  0.7155530000  0.2136750000
  1.1078690000 -0.0139780000  0.1704710000  0.2400580000  0.0133800000  0.1659140000 -0.0696030000 -0.1395840000  0.0105110000  0.3036410000 -0.2558730000  0.0939510000  0.3935370000  0.0703990000
  2.6850060000 -0.3632170000  0.2893840000  0.9062260000  0.0000000000 -0.0387570000  0.0624150000  0.0993730000  0.0000000000  0.1126600000  0.0227610000  0.0000000000  0.0244120000  0.0000000000
  4.5770340000  0.0650520000 -0.0569170000 -0.2226760000  0.0000000000 -0.0185550000  0.0049810000  0.0141880000  0.0000000000  0.0082550000 -0.0239820000  0.0000000000  0.0129670000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ClF, HCl, CCl4, ClF3, Cl2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Cl  aug-TZVP-MOLOPT-GTH-tier-2-SR
1
2 0 4 7 4 4 3 2 1
 0.089685  0.053469  0.558744 -0.074518  1.464892  0.129741  1.105427 -0.464882  2.629374 -0.001400 -0.558927 -2.167394 -0.147003  0.862050  3.176656
 0.150000  0.000000  0.000000  0.000000 -1.536462  0.000000  0.000000  0.000000 -2.190199  0.000000  0.000000  0.294719  0.000000  0.448177 10.788257
 0.225105  0.492962  0.132600  0.113337  0.900932  0.367216  0.798387  0.872968  1.471969  0.275653  0.683411 -0.072897  0.342441  0.037616 -0.284349
 0.515012  0.656897 -0.631234 -0.584789 -0.402063  0.409671 -0.435900 -0.452556 -0.185681  0.542588  0.152366  0.014329  0.715553  0.100627 -2.292290
 1.107869 -0.013978  0.170471  0.240058  0.133388  0.165914 -0.069603 -0.139584  0.090777  0.303641 -0.255873  0.023863  0.393537  0.110345 -0.340604
 2.685006 -0.363217  0.289384  0.906226  0.000000 -0.038757  0.062415  0.099373  0.000000  0.112660  0.022761  0.000000  0.024412  0.000000  0.000000
 4.577034  0.065052 -0.056917 -0.222676  0.000000 -0.018555  0.004981  0.014188  0.000000  0.008255 -0.023982  0.000000  0.012967  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ClF, HCl, CCl4, ClF3, Cl2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Cl  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 3 2 1
 0.050000  0.000000  0.000000  0.000000  0.623381  0.000000  0.000000  0.000000  0.550795  0.000000  0.000000 -0.110180  0.000000  1.248300 -0.392954
 0.089685  0.053469  0.558744 -0.074518 -0.122290  0.129741  1.105427 -0.464882  0.271803 -0.001400 -0.558927  0.059573 -0.147003 -0.372368  0.053630
 0.225105  0.492962  0.132600  0.113337  0.077533  0.367216  0.798387  0.872968  0.348550  0.275653  0.683411  0.100018  0.342441  0.169239  0.091994
 0.515012  0.656897 -0.631234 -0.584789  0.034486  0.409671 -0.435900 -0.452556 -0.015455  0.542588  0.152366  0.174553  0.715553  0.213675  0.094521
 1.107869 -0.013978  0.170471  0.240058  0.013380  0.165914 -0.069603 -0.139584  0.010511  0.303641 -0.255873  0.093951  0.393537  0.070399  0.100000
 2.685006 -0.363217  0.289384  0.906226  0.000000 -0.038757  0.062415  0.099373  0.000000  0.112660  0.022761  0.000000  0.024412  0.000000  0.000000
 4.577034  0.065052 -0.056917 -0.222676  0.000000 -0.018555  0.004981  0.014188  0.000000  0.008255 -0.023982  0.000000  0.012967  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  Ar4, Ar5, Ar6 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 3.84 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Ar  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.128036 -0.148475  0.214780 -0.248562  0.567917
 0.200000  0.000000 -0.000000  0.000000 -0.527484
 0.366457 -0.745539  0.000000 -0.507928  0.152296
 0.925306 -0.356808  0.000001 -0.382286 -0.026938
 2.888051  0.488559  0.000000 -0.050561  0.000000
 3.936450 -0.126877  0.000000  0.081197  0.000000

# average deviation of 5 lowest BSE exc. energies of  Ar4, Ar5, Ar6 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.55 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Ar  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.128036 -0.148475  0.119765 -0.248562  0.216165  0.915107
 0.200000  0.000000 -0.114044  0.000000 -0.191125 -0.445860
 0.366457 -0.745539  0.020253 -0.507928  0.042907  0.126890
 0.925306 -0.356808 -0.001927 -0.382286 -0.018673  0.094579
 2.888051  0.488559  0.000000 -0.050561  0.000000  0.000000
 3.936450 -0.126877  0.000000  0.081197  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Ar  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.1280360000 -0.1484750000 -1.8698000000 -0.2131440000 -0.2485620000  1.3841900000 -0.3674410000  1.3581760000 -0.1031610000
  0.2000000000  0.0000000000  0.0000000000  0.3221800000  0.0000000000  0.0000000000  0.6273820000  0.0000000000  1.8524370000
  0.3664570000 -0.7455390000  1.8336710000 -0.1697520000 -0.5079280000 -0.9650200000 -0.3568700000 -0.9674740000 -1.2222800000
  0.9253060000 -0.3568080000 -0.2296990000  0.0300790000 -0.3822860000 -0.0741500000  0.0194960000 -0.0726090000  0.0233770000
  2.8880510000  0.4885590000  0.0304560000  0.0000000000 -0.0505610000 -0.1532650000  0.0000000000 -0.1579900000  0.0000000000
  3.9364500000 -0.1268770000 -0.1208540000  0.0000000000  0.0811970000  0.1152430000  0.0000000000  0.1184340000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Ar4, Ar5, Ar6 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.45 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Ar  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.128036 -0.148475 -1.869800 -0.213144 -0.248562  1.384190 -0.367441  1.358176 -0.103161 -0.794987
 0.200000  0.000000  0.000000  0.322180  0.000000  0.000000  0.627382  0.000000  1.852437  7.817701
 0.366457 -0.745539  1.833671 -0.169752 -0.507928 -0.965020 -0.356870 -0.967474 -1.222280 -0.692711
 0.925306 -0.356808 -0.229699  0.030079 -0.382286 -0.074150  0.019496 -0.072609  0.023377  0.981290
 2.888051  0.488559  0.030456  0.000000 -0.050561 -0.153265  0.000000 -0.157990  0.000000  0.000000
 3.936450 -0.126877 -0.120854  0.000000  0.081197  0.115243  0.000000  0.118434  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Ar  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 4 4 3 2
  0.1264650000  0.5200620000  0.7267560000  0.1508320000  0.4158320000 -0.1500110000 -0.7200550000  0.5615330000  0.1273840000 -0.0641290000  0.4571360000  1.6587260000  0.0550100000  0.0929460000
  0.2000000000  0.0000000000  0.0000000000  0.0000000000 -0.3984550000  0.0000000000  0.0000000000  0.0000000000 -0.1140920000  0.0000000000  0.0000000000 -0.3202720000  0.0000000000  2.4128300000
  0.3832420000  0.6638540000 -0.5144510000  0.2839870000  0.0844150000 -0.7963140000 -0.0691690000  0.0751190000  0.0192770000  0.9394870000  0.2982180000 -0.0510650000  0.9415660000  0.2350010000
  1.0183070000  0.1710090000 -0.3852610000  0.2365590000 -0.0334270000 -0.5494790000  0.0495900000 -0.4633610000 -0.0120070000  0.2608240000 -0.4686980000  0.0327590000  0.1396370000  0.1552340000
  2.8181910000 -0.4755300000  0.0305640000  0.8110010000  0.0000000000 -0.2033600000  0.6747260000  0.5623520000  0.0000000000  0.2038450000 -0.6770120000  0.0000000000 -0.2967220000  0.0000000000
  4.7166270000  0.1829200000  0.2404280000  0.4276910000  0.0000000000  0.0098940000  0.1379200000  0.3848310000  0.0000000000 -0.0605710000 -0.1551430000  0.0000000000  0.0537100000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Ar4, Ar5, Ar6 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.86 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Ar  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 4 4 3 2 1
 0.126465  0.520062  0.726756  0.150832  0.415832 -0.150011 -0.720055  0.561533  0.127384 -0.064129  0.457136  1.658726  0.055010  0.092946  0.333851
 0.200000  0.000000  0.000000  0.000000 -0.398455  0.000000  0.000000  0.000000 -0.114092  0.000000  0.000000 -0.320272  0.000000  2.412830 -0.191037
 0.383242  0.663854 -0.514451  0.283987  0.084415 -0.796314 -0.069169  0.075119  0.019277  0.939487  0.298218 -0.051065  0.941566  0.235001  0.030125
 1.018307  0.171009 -0.385261  0.236559 -0.033427 -0.549479  0.049590 -0.463361 -0.012007  0.260824 -0.468698  0.032759  0.139637  0.155234 -0.000248
 2.818191 -0.475530  0.030564  0.811001  0.000000 -0.203360  0.674726  0.562352  0.000000  0.203845 -0.677012  0.000000 -0.296722  0.000000  0.000000
 4.716627  0.182920  0.240428  0.427691  0.000000  0.009894  0.137920  0.384831  0.000000 -0.060571 -0.155143  0.000000  0.053710  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  K3P, KCl, K2S, KH, KF for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 1.04 eV
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
K   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 7 3 2
 0.022000  0.000000  0.000000 -1.518034  0.000000  0.090876
 0.036854  0.136961  1.420210  0.130385 -0.002663  0.099860
 0.163340  0.132147 -0.040956  0.099995 -0.129654  0.100157
 0.407596  0.640287 -0.523436  0.101229 -0.345163  0.100000
 0.954063  0.579236 -0.270918  0.100000 -0.331387  0.100000
 2.714958 -0.332680  0.045797  0.000000 -0.600248  0.000000
 2.891270 -0.125588  0.141760  0.000000  0.586274  0.000000

# average deviation of 5 lowest BSE exc. energies of  K3P, KCl, K2S, KH, KF for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.29 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
K   aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 7 3 2 1
 0.036854  0.136961  1.420210 -0.253801 -0.002663  0.345906  0.652438
 0.077587  0.000000  0.000000  0.192624  0.000000 -0.104267  0.210000
 0.163340  0.132147 -0.040956  0.015922 -0.129654  0.004820  0.023892
 0.407596  0.640287 -0.523436  0.103606 -0.345163  0.001004  0.022889
 0.954063  0.579236 -0.270918  1.650549 -0.331387 -0.007579  0.004749
 2.714958 -0.332680  0.045797 -0.591082 -0.600248  0.000988  0.010133
 2.891270 -0.125588  0.141760  0.100000  0.586274  0.001000  0.010000

# average deviation of 5 lowest BSE exc. energies of  K3P, KCl, K2S, KH, KF for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.25 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
K   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 7 3 2 1
 0.022000  0.000000  0.000000  0.188036  0.000000  0.471011  2.895850
 0.036854  0.136961  1.420210 -0.165162 -0.002663  0.388256  1.896433
 0.163340  0.132147 -0.040956  0.000010 -0.129654  0.000100  0.100000
 0.407596  0.640287 -0.523436  0.000010 -0.345163  0.000100  0.100000
 0.954063  0.579236 -0.270918  0.000010 -0.331387  0.000100  0.100000
 2.714958 -0.332680  0.045797  0.000010 -0.600248  0.000100  0.100000
 2.891270 -0.125588  0.141760  0.000010  0.586274  0.000100  0.100000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
K   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 4 3 2
  0.0220000000  0.0000000000  0.0000000000  0.0000000000 -0.9532860000  0.0000000000  0.0000000000  0.4983540000  0.0000000000 -0.1572490000
  0.0368540000  0.1369610000  1.4202100000 -0.6937630000  0.1627860000 -0.0026630000  0.7807450000 -0.3544430000  0.4800950000 -0.0217880000
  0.1633400000  0.1321470000 -0.0409560000  2.6544270000  0.0100000000 -0.1296540000  0.0927590000  0.0010000000  0.4525530000  0.0010000000
  0.4075960000  0.6402870000 -0.5234360000 -2.5395860000  0.0100000000 -0.3451630000 -0.1446660000  0.0010000000  0.2346730000  0.0010000000
  0.9540630000  0.5792360000 -0.2709180000  0.3631680000  0.0100000000 -0.3313870000 -0.0781010000  0.0010000000  0.2344860000  0.0010000000
  2.7149580000 -0.3326800000  0.0457970000 -0.0458260000  0.0100000000 -0.6002480000 -0.1894340000  0.0010000000  0.1139850000  0.0010000000
  2.8912700000 -0.1255880000  0.1417600000  0.0925830000  0.0100000000  0.5862740000  0.1745780000  0.0010000000 -0.0220720000  0.0010000000

# average deviation of 5 lowest BSE exc. energies of  K3P, KCl, K2S, KH, KF for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.24 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
K   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 4 3 2 1
 0.022000  0.000000  0.000000  0.000000 -0.953286  0.000000  0.000000  0.498354  0.000000 -0.157249 -0.037624
 0.036854  0.136961  1.420210 -0.693763  0.162786 -0.002663  0.780745 -0.354443  0.480095 -0.021788  0.100000
 0.163340  0.132147 -0.040956  2.654427  0.010000 -0.129654  0.092759  0.001000  0.452553  0.001000  0.100000
 0.407596  0.640287 -0.523436 -2.539586  0.010000 -0.345163 -0.144666  0.001000  0.234673  0.001000  0.100000
 0.954063  0.579236 -0.270918  0.363168  0.010000 -0.331387 -0.078101  0.001000  0.234486  0.001000  0.100000
 2.714958 -0.332680  0.045797 -0.045826  0.010000 -0.600248 -0.189434  0.001000  0.113985  0.001000  0.100000
 2.891270 -0.125588  0.141760  0.092583  0.010000  0.586274  0.174578  0.001000 -0.022072  0.001000  0.100000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
K   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 5 4 3
  0.0200000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.1412030000  0.0000000000  0.0000000000  0.0000000000 -0.4571750000  0.0000000000  0.0000000000 -0.1248110000
  0.0306150000  0.4074010000  0.7949190000 -0.4185000000  0.0325450000 -0.1444890000  0.1876900000  0.9072440000 -0.3542010000  0.0035990000  0.4115230000  0.7118450000 -0.0151800000
  0.0927610000  0.7639200000 -0.0851620000  0.6250880000  0.0785790000  0.0010000000  0.0381680000  0.3703520000  0.8525360000  0.0001000000  0.6257600000  0.2106800000  0.0010000000
  0.2711510000 -0.0439970000 -0.2500000000 -0.1484350000  0.3135510000  0.0010000000 -0.2468900000  0.0142360000  0.1811140000  0.0001000000  0.4747910000 -0.4982150000  0.0010000000
  0.7055310000  0.1650180000 -0.2241330000 -0.2345010000 -0.6694200000  0.0010000000 -0.3724730000  0.0230510000 -0.3252760000  0.0001000000  0.3719350000 -0.4273500000  0.0010000000
  2.2739430000  0.2400620000 -0.3010930000 -0.4059600000  0.6222270000  0.0010000000 -0.6589990000  0.1412120000 -0.0172820000  0.0001000000  0.2651520000 -0.1241320000  0.0010000000
  2.4874800000 -0.4045410000  0.3968110000  0.4385150000  0.2432350000  0.0010000000  0.5738860000 -0.1381060000 -0.0939040000  0.0001000000 -0.0707540000 -0.0513410000  0.0010000000

# average deviation of 5 lowest BSE exc. energies of  K3P, KCl, K2S, KH, KF for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
K   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 5 4 3 1
 0.020000  0.000000  0.000000  0.000000  0.000000  0.141203  0.000000  0.000000  0.000000 -0.457175  0.000000  0.000000 -0.124811 -0.102279
 0.030615  0.407401  0.794919 -0.418500  0.032545 -0.144489  0.187690  0.907244 -0.354201  0.003599  0.411523  0.711845 -0.015180  0.100000
 0.092761  0.763920 -0.085162  0.625088  0.078579  0.001000  0.038168  0.370352  0.852536  0.000100  0.625760  0.210680  0.001000  0.100000
 0.271151 -0.043997 -0.250000 -0.148435  0.313551  0.001000 -0.246890  0.014236  0.181114  0.000100  0.474791 -0.498215  0.001000  0.100000
 0.705531  0.165018 -0.224133 -0.234501 -0.669420  0.001000 -0.372473  0.023051 -0.325276  0.000100  0.371935 -0.427350  0.001000  0.100000
 2.273943  0.240062 -0.301093 -0.405960  0.622227  0.001000 -0.658999  0.141212 -0.017282  0.000100  0.265152 -0.124132  0.001000  0.100000
 2.487480 -0.404541  0.396811  0.438515  0.243235  0.001000  0.573886 -0.138106 -0.093904  0.000100 -0.070754 -0.051341  0.001000  0.100000

# average deviation of 5 lowest BSE exc. energies of  CaF2, CaCl2, CaH2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.86 eV
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
Ca  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 7 3 2
 0.040000  0.000000  0.000000  1.182717  0.000000  1.415965
 0.055000  0.039132  1.342564  2.420884 -0.000004  1.131821
 0.242971 -0.208972 -0.096822  1.379313 -0.251682  0.302284
 0.614376 -0.908395 -0.502207 -0.207363 -0.634031 -0.308358
 1.429520 -0.323550 -0.096936  0.091781 -0.466720 -0.101901
 4.091752  0.887611  0.216895  0.000000  0.014547  0.000000
 5.284986 -0.416183 -0.083912  0.000000  0.064960  0.000000

# average deviation of 5 lowest BSE exc. energies of  CaF2, CaCl2, CaH2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.37 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Ca  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 7 3 2 1
 0.055000  0.039132  1.342564 -0.389575 -0.000004  4.717930  0.365205
 0.115600  0.000000  0.000000  8.928979  0.000000  0.643557  0.228092
 0.242971 -0.208972 -0.096822 -3.543745 -0.251682 -0.065588  0.220489
 0.614376 -0.908395 -0.502207 -0.822442 -0.634031 -0.333588  0.064836
 1.429520 -0.323550 -0.096936 -0.050723 -0.466720  0.038596  0.099323
 4.091752  0.887611  0.216895  0.000000  0.014547  0.000000  0.000000
 5.284986 -0.416183 -0.083912  0.000000  0.064960  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  CaH2, CaF2, CaCl2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.29 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Ca  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 8 3 2 1
 0.030000  0.000000  0.000000  0.116000  0.000000  1.033264  0.157460
 0.055000  0.039132  1.342564 -0.083461 -0.000004  0.838231  0.117288
 0.110000  0.000000  0.000000  0.011959  0.000000  0.701111  0.523087
 0.242971 -0.208972 -0.096822 -0.005099 -0.251682 -0.191408  0.251946
 0.614376 -0.908395 -0.502207 -0.002923 -0.634031 -0.078300  0.084418
 1.429520 -0.323550 -0.096936  0.000703 -0.466720  0.032580  0.132143
 4.091752  0.887611  0.216895  0.000000  0.014547  0.000000  0.000000
 5.284986 -0.416183 -0.083912  0.000000  0.064960  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Ca  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 4 3 2
  0.0550000000  0.0391320000  1.3425640000  0.8878440000  0.0253710000 -0.0000040000  0.8540820000 -0.6351700000  0.6530320000  0.2596110000
  0.1100000000  0.0000000000  0.0000000000  0.0000000000 -0.8070920000  0.0000000000  0.0000000000  0.1291870000  0.0000000000  0.2237000000
  0.2429710000 -0.2089720000 -0.0968220000 -3.0432870000  0.0064050000 -0.2516820000  0.1449080000  0.1127670000  0.8201570000  0.3285630000
  0.6143760000 -0.9083950000 -0.5022070000  2.8536150000  0.2897960000 -0.6340310000 -0.2182280000  0.1255730000  0.3725860000  0.0187470000
  1.4295200000 -0.3235500000 -0.0969360000 -0.6019230000  0.0000000000 -0.4667200000 -0.0732440000  0.0000000000  0.4583650000  0.0000000000
  4.0917520000  0.8876110000  0.2168950000  0.3145110000  0.0000000000  0.0145470000 -0.0289980000  0.0000000000  0.1978430000  0.0000000000
  5.2849860000 -0.4161830000 -0.0839120000 -0.2085750000  0.0000000000  0.0649600000  0.0265150000  0.0000000000 -0.0666310000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CaF2, CaCl2, CaH2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.22 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Ca  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 4 3 2 1
 0.055000  0.039132  1.342564  0.887844  0.025371 -0.000004  0.854082 -0.635170  0.653032  0.259611 -0.019731
 0.110000  0.000000  0.000000  0.000000 -0.807092  0.000000  0.000000  0.129187  0.000000  0.223700  0.051338
 0.242971 -0.208972 -0.096822 -3.043287  0.006405 -0.251682  0.144908  0.112767  0.820157  0.328563  0.026737
 0.614376 -0.908395 -0.502207  2.853615  0.289796 -0.634031 -0.218228  0.125573  0.372586  0.018747  0.145820
 1.429520 -0.323550 -0.096936 -0.601923  0.000000 -0.466720 -0.073244  0.000000  0.458365  0.000000  0.000000
 4.091752  0.887611  0.216895  0.314511  0.000000  0.014547 -0.028998  0.000000  0.197843  0.000000  0.000000
 5.284986 -0.416183 -0.083912 -0.208575  0.000000  0.064960  0.026515  0.000000 -0.066631  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
Ca  aug-TZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 7 5 4 3
  0.0484480000  0.3071810000  0.8572690000  0.3969710000  0.0264660000 -0.1471040000 -0.5149660000  0.7583860000 -0.3598340000  4.2130010000 -0.8653540000  0.3110320000 -1.3818870000
  0.0906320000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.6325450000  0.0000000000  0.0000000000  0.0000000000 -3.8277020000  0.0000000000  0.0000000000 -0.1805590000
  0.1695470000  0.1391300000  0.2160460000 -0.7490210000  0.1351050000  0.1461780000 -0.3414950000  0.2421350000  0.8612330000  1.7564140000 -0.1476680000  0.5524890000  2.1798890000
  0.4723140000 -0.6215920000 -0.0487360000  0.4041730000  0.1504510000  0.1681980000 -0.4974550000 -0.4222880000  0.1122070000  0.7323740000  0.2625090000  0.4107830000  1.5350450000
  1.1960210000 -0.3189990000  0.1407370000 -0.0725250000  0.3164440000  0.0644040000 -0.5449140000 -0.3743640000 -0.3333640000 -0.4475280000  0.0447090000  0.3091120000  0.1558110000
  3.9448170000  0.5542550000 -0.3729030000  0.2736300000  0.6574300000  0.0000000000 -0.1786320000 -0.1565210000  0.0157330000  0.0000000000  0.3053440000  0.4736210000  0.0000000000
  4.5855360000 -0.3015750000  0.2391130000 -0.1946590000  0.6527320000  0.0000000000  0.2046680000  0.1524720000 -0.0694870000  0.0000000000 -0.2553660000 -0.3307650000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
Ca  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 5 4 3
  0.0300000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.1538250000  0.0000000000  0.0000000000  0.0000000000  0.7665840000  0.0000000000  0.0000000000  0.1000000000
  0.0484480000  0.3071810000  0.8572690000  0.3969710000  0.0264660000 -0.1004380000 -0.5149660000  0.7583860000 -0.3598340000 -0.4001720000 -0.8653540000  0.3110320000  1.0895010000
  0.1695470000  0.1391300000  0.2160460000 -0.7490210000  0.1351050000 -0.0020780000 -0.3414950000  0.2421350000  0.8612330000  0.0030230000 -0.1476680000  0.5524890000 17.3648820000
  0.4723140000 -0.6215920000 -0.0487360000  0.4041730000  0.1504510000  0.0001000000 -0.4974550000 -0.4222880000  0.1122070000  0.0010000000  0.2625090000  0.4107830000  9.4590750000
  1.1960210000 -0.3189990000  0.1407370000 -0.0725250000  0.3164440000  0.0001000000 -0.5449140000 -0.3743640000 -0.3333640000  0.0010000000  0.0447090000  0.3091120000  0.1000000000
  3.9448170000  0.5542550000 -0.3729030000  0.2736300000  0.6574300000  0.0001000000 -0.1786320000 -0.1565210000  0.0157330000  0.0010000000  0.3053440000  0.4736210000  0.1000000000
  4.5855360000 -0.3015750000  0.2391130000 -0.1946590000  0.6527320000  0.0000000000  0.2046680000  0.1524720000 -0.0694870000  0.0000000000 -0.2553660000 -0.3307650000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CaF2, CaCl2, CaH2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.12 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
Ca  aug-TZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 7 5 4 3 1
 0.048448  0.307181  0.857269  0.396971  0.026466 -0.147104 -0.514966  0.758386 -0.359834  4.213001 -0.865354  0.311032 -1.381887 -0.031396
 0.090632  0.000000  0.000000  0.000000  0.000000 -0.632545  0.000000  0.000000  0.000000 -3.827702  0.000000  0.000000 -0.180559  0.014407
 0.169547  0.139130  0.216046 -0.749021  0.135105  0.146178 -0.341495  0.242135  0.861233  1.756414 -0.147668  0.552489  2.179889  0.084209
 0.472314 -0.621592 -0.048736  0.404173  0.150451  0.168198 -0.497455 -0.422288  0.112207  0.732374  0.262509  0.410783  1.535045  0.092521
 1.196021 -0.318999  0.140737 -0.072525  0.316444  0.064404 -0.544914 -0.374364 -0.333364 -0.447528  0.044709  0.309112  0.155811  0.121468
 3.944817  0.554255 -0.372903  0.273630  0.657430  0.000000 -0.178632 -0.156521  0.015733  0.000000  0.305344  0.473621  0.000000  0.000000
 4.585536 -0.301575  0.239113 -0.194659  0.652732  0.000000  0.204668  0.152472 -0.069487  0.000000 -0.255366 -0.330765  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  CaF2, CaCl2, CaH2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
Ca  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 5 4 3 1
 0.030000  0.000000  0.000000  0.000000  0.000000  0.153825  0.000000  0.000000  0.000000  0.766584  0.000000  0.000000  0.100000 -0.077031
 0.048448  0.307181  0.857269  0.396971  0.026466 -0.100438 -0.514966  0.758386 -0.359834 -0.400172 -0.865354  0.311032  1.089501  0.056821
 0.169547  0.139130  0.216046 -0.749021  0.135105 -0.002078 -0.341495  0.242135  0.861233  0.003023 -0.147668  0.552489 17.364882  0.236402
 0.472314 -0.621592 -0.048736  0.404173  0.150451  0.000100 -0.497455 -0.422288  0.112207  0.001000  0.262509  0.410783  9.459075  0.384392
 1.196021 -0.318999  0.140737 -0.072525  0.316444  0.000100 -0.544914 -0.374364 -0.333364  0.001000  0.044709  0.309112  0.100000  0.100000
 3.944817  0.554255 -0.372903  0.273630  0.657430  0.000100 -0.178632 -0.156521  0.015733  0.001000  0.305344  0.473621  0.100000  0.100000
 4.585536 -0.301575  0.239113 -0.194659  0.652732  0.000000  0.204668  0.152472 -0.069487  0.000000 -0.255366 -0.330765  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ScH3, ScCl3, ScOF, ScF3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.26 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Sc  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 3 2 2
 0.054429 -0.076152  1.048240  0.729017 -0.004061  0.517666  0.155178 -0.050553
 0.197284 -0.063678  0.072090 -0.197791  0.091871  0.015971  0.446780  0.116897
 0.543348 -0.729329 -0.458470  0.335205  0.444181  0.003743  0.405780  0.023058
 1.358433 -0.619613 -0.224169 -0.136325  0.468025 -0.024791  0.336184  0.093419
 3.531908  0.513267  0.153537  0.000000  0.071268  0.000000  0.192728  0.000000
 7.596359 -0.005608 -0.000597  0.000000 -0.092378  0.000000  0.045120  0.000000

# average deviation of 5 lowest BSE exc. energies of  ScH3, ScCl3, ScOF, ScF3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.16 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Sc  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 3 2 2 1
 0.054429 -0.076152  1.048240  0.836832 -0.004061  0.015188  0.155178  2.625757  0.064682
 0.197284 -0.063678  0.072090 -0.816615  0.091871  1.710363  0.446780  5.936632  0.187612
 0.543348 -0.729329 -0.458470 -0.386222  0.444181  2.899020  0.405780  3.863018  0.286157
 1.358433 -0.619613 -0.224169  0.111725  0.468025 -0.892978  0.336184  0.272913  0.294954
 3.531908  0.513267  0.153537  0.102218  0.071268 -0.019835  0.192728 -0.253410  0.069248
 7.596359 -0.005608 -0.000597  0.000000 -0.092378  0.000000  0.045120  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Sc  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0544290000 -0.0761520000  1.0482400000  1.3271730000 -1.3105170000 -0.0040610000  0.7981750000  1.3781450000  0.1551780000  0.9932680000  0.1715780000 -0.0344320000 -0.0591140000
  0.1036240000  0.0000000000  0.0000000000  0.0000000000  1.1000000000  0.0000000000  0.0000000000  1.0023440000  0.0000000000  0.0000000000  0.0414290000  0.0000000000 -0.0270900000
  0.1972840000 -0.0636780000  0.0720900000 -2.7488130000 -1.0458980000  0.0918710000  0.6244000000 -1.0332770000  0.4467800000  0.3383570000  0.0405640000 -0.8060190000 -0.2147210000
  0.5433480000 -0.7293290000 -0.4584700000  1.7147450000  0.5241690000  0.4441810000 -0.2361020000 -1.4692790000  0.4057800000 -0.3370500000  0.0652580000 -0.7170250000  0.1000000000
  1.3584330000 -0.6196130000 -0.2241690000  0.0504890000  0.1000000000  0.4680250000 -0.1770530000  0.1000000000  0.3361840000 -0.1676890000  0.1000000000 -0.0903190000  0.1000000000
  3.5319080000  0.5132670000  0.1535370000  0.2280580000  0.1000000000  0.0712680000 -0.0241600000  0.1000000000  0.1927280000 -0.0962350000  0.1000000000 -0.0210580000  0.1000000000
  7.5963590000 -0.0056080000 -0.0005970000 -0.0021440000  0.0000000000 -0.0923780000  0.0209350000  0.0000000000  0.0451200000 -0.0262420000  0.0000000000  0.0057740000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ScH3, ScCl3, ScOF, ScF3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.05 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Sc  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.054429 -0.076152  1.048240  1.327173 -1.310517 -0.004061  0.798175  1.378145  0.155178  0.993268  0.171578 -0.034432 -0.059114 -0.056139
 0.103624  0.000000  0.000000  0.000000  1.100000  0.000000  0.000000  1.002344  0.000000  0.000000  0.041429  0.000000 -0.027090 -0.012628
 0.197284 -0.063678  0.072090 -2.748813 -1.045898  0.091871  0.624400 -1.033277  0.446780  0.338357  0.040564 -0.806019 -0.214721  0.029379
 0.543348 -0.729329 -0.458470  1.714745  0.524169  0.444181 -0.236102 -1.469279  0.405780 -0.337050  0.065258 -0.717025  0.100000  0.100000
 1.358433 -0.619613 -0.224169  0.050489  0.100000  0.468025 -0.177053  0.100000  0.336184 -0.167689  0.100000 -0.090319  0.100000  0.100000
 3.531908  0.513267  0.153537  0.228058  0.100000  0.071268 -0.024160  0.100000  0.192728 -0.096235  0.100000 -0.021058  0.100000  0.100000
 7.596359 -0.005608 -0.000597 -0.002144  0.000000 -0.092378  0.020935  0.000000  0.045120 -0.026242  0.000000  0.005774  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Sc  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3
  0.0509830000 -0.5458020000  0.5001410000 -0.6652760000  0.0958210000  0.4147200000  0.2541470000  0.7585840000  0.5606360000 -0.3317020000  0.0320230000  0.7582790000  0.6064590000  0.0999840000 -0.1519710000  0.6491700000  0.5811970000
  0.0970900000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  2.7180340000  0.0000000000  0.0000000000  0.0000000000  0.2084190000  0.0000000000  0.0000000000  0.0000000000  0.1064370000  0.0000000000  0.0000000000  0.1009100000
  0.1848950000 -0.4547350000 -0.7859500000 -0.1626910000  0.3840730000 -1.5269770000  0.3001450000  0.5259720000 -0.7650980000  0.1030090000  0.4888370000  0.5543830000 -0.6500890000  6.2537430000 -0.7710290000  0.3900750000 -0.1943860000
  0.5381070000 -0.2873930000  0.3544100000  0.5978180000  0.6445360000  3.3495460000  0.6247800000 -0.2945700000 -0.1478080000 -0.3820670000  0.6707380000 -0.2952270000  0.0708270000  0.1000000000 -0.6126700000 -0.6274230000  0.1000000000
  1.3884410000 -0.4750390000  0.0311860000  0.3424410000 -0.4018270000  0.1000000000  0.6568370000 -0.2425080000  0.2788440000  0.1000000000  0.4766550000 -0.1480630000  0.4060900000  0.1000000000 -0.0822890000 -0.1808300000  0.1000000000
  3.4116680000  0.4324290000  0.0745800000 -0.2371790000  0.5103220000  0.1000000000  0.0849560000 -0.0317060000 -0.0232050000  0.1000000000  0.2769380000 -0.0888030000  0.1937750000  0.1000000000 -0.0163870000 -0.0077140000  0.1000000000
  7.6861710000  0.0080690000 -0.0002630000 -0.0057280000  0.0773770000  0.0000000000 -0.1277520000  0.0362890000  0.0131490000  0.0000000000  0.0789320000 -0.0265690000  0.0460140000  0.0000000000  0.0039020000  0.0011510000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ScH3, ScCl3, ScOF, ScF3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Sc  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1
 0.050983 -0.545802  0.500141 -0.665276  0.095821  0.414720  0.254147  0.758584  0.560636 -0.331702  0.032023  0.758279  0.606459  0.099984 -0.151971  0.649170  0.581197  0.160785
 0.097090  0.000000  0.000000  0.000000  0.000000  2.718034  0.000000  0.000000  0.000000  0.208419  0.000000  0.000000  0.000000  0.106437  0.000000  0.000000  0.100910  0.099965
 0.184895 -0.454735 -0.785950 -0.162691  0.384073 -1.526977  0.300145  0.525972 -0.765098  0.103009  0.488837  0.554383 -0.650089  6.253743 -0.771029  0.390075 -0.194386 -0.017395
 0.538107 -0.287393  0.354410  0.597818  0.644536  3.349546  0.624780 -0.294570 -0.147808 -0.382067  0.670738 -0.295227  0.070827  0.100000 -0.612670 -0.627423  0.100000  0.100000
 1.388441 -0.475039  0.031186  0.342441 -0.401827  0.100000  0.656837 -0.242508  0.278844  0.100000  0.476655 -0.148063  0.406090  0.100000 -0.082289 -0.180830  0.100000  0.100000
 3.411668  0.432429  0.074580 -0.237179  0.510322  0.100000  0.084956 -0.031706 -0.023205  0.100000  0.276938 -0.088803  0.193775  0.100000 -0.016387 -0.007714  0.100000  0.100000
 7.686171  0.008069 -0.000263 -0.005728  0.077377  0.000000 -0.127752  0.036289  0.013149  0.000000  0.078932 -0.026569  0.046014  0.000000  0.003902  0.001151  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  TiF4, TiH4, TiO2, TiCl4 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.09 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Ti  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 3 2 2
 0.077078  0.075172  0.993127 -0.616466 -0.007523  0.252101  0.132321 -0.061299
 0.222222 -0.029011  0.165168  0.106623  0.077641  0.035296  0.347092 -0.194295
 0.596768 -0.726045 -0.451592  0.141671  0.468198  0.064345  0.396808  0.104238
 1.513589 -0.664996 -0.256642  0.000000  0.527329  0.000000  0.330344  0.000000
 3.894698  0.499504  0.103957  0.000000  0.100913  0.000000  0.195987  0.000000
 7.884570  0.004751 -0.002691  0.000000 -0.108737  0.000000  0.052842  0.000000

# average deviation of 5 lowest BSE exc. energies of  TiF4, TiH4, TiO2, TiCl4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.21 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Ti  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 3 2 2 1
 0.077078  0.075172  0.993127  0.164558 -0.007523  0.101919  0.132321 -0.371425  0.054900
 0.222222 -0.029011  0.165168 -0.029558  0.077641 -0.886196  0.347092 -0.930455  0.305646
 0.596768 -0.726045 -0.451592 -0.002790  0.468198 -3.255798  0.396808 -0.839607  0.827704
 1.513589 -0.664996 -0.256642  0.008653  0.527329 -0.702695  0.330344  0.245325  1.239775
 3.894698  0.499504  0.103957 -0.000540  0.100913  0.239633  0.195987  0.320912  0.149587
 7.884570  0.004751 -0.002691 -0.000569 -0.108737  0.072267  0.052842  0.024083  0.047981

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Ti  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0770780000  0.0751720000  0.9931270000  1.3682280000 -0.5834290000 -0.0075230000  0.9469610000 -0.3964470000  0.1323210000  1.0465530000  0.1380750000  0.9343940000  0.7242140000
  0.1308760000  0.0000000000  0.0000000000  0.0000000000  0.0800670000  0.0000000000  0.0000000000 -0.1547930000  0.0000000000  0.0000000000  0.0169880000  0.0000000000 -0.1451830000
  0.2222220000 -0.0290110000  0.1651680000 -2.7486520000  0.1122490000  0.0776410000  0.3435170000 -0.0592940000  0.3470920000  0.0380990000  0.0944110000 -0.2791460000 -0.2646280000
  0.5967680000 -0.7260450000 -0.4515920000  1.6608960000  0.1289200000  0.4681980000 -0.1267950000  0.2823170000  0.3968080000 -0.1183690000  0.0964000000 -0.5465960000 -0.3551710000
  1.5135890000 -0.6649960000 -0.2566420000  0.0797330000  0.0000000000  0.5273290000 -0.2300440000  0.0000000000  0.3303440000 -0.2424860000  0.0000000000 -0.2068180000  0.0000000000
  3.8946980000  0.4995040000  0.1039570000  0.0486030000  0.0000000000  0.1009130000 -0.0271890000  0.0000000000  0.1959870000 -0.0768800000  0.0000000000  0.0131190000  0.0000000000
  7.8845700000  0.0047510000 -0.0026910000  0.0751060000  0.0000000000 -0.1087370000  0.0231850000  0.0000000000  0.0528420000 -0.0383070000  0.0000000000 -0.0024430000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TiF4, TiH4, TiO2, TiCl4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.12 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Ti  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.077078  0.075172  0.993127  1.368228 -0.583429 -0.007523  0.946961 -0.396447  0.132321  1.046553  0.138075  0.934394  0.724214 -0.068841
 0.130876  0.000000  0.000000  0.000000  0.080067  0.000000  0.000000 -0.154793  0.000000  0.000000  0.016988  0.000000 -0.145183 -0.006021
 0.222222 -0.029011  0.165168 -2.748652  0.112249  0.077641  0.343517 -0.059294  0.347092  0.038099  0.094411 -0.279146 -0.264628  0.035437
 0.596768 -0.726045 -0.451592  1.660896  0.128920  0.468198 -0.126795  0.282317  0.396808 -0.118369  0.096400 -0.546596 -0.355171  4.336068
 1.513589 -0.664996 -0.256642  0.079733  0.000000  0.527329 -0.230044  0.000000  0.330344 -0.242486  0.000000 -0.206818  0.000000  0.000000
 3.894698  0.499504  0.103957  0.048603  0.000000  0.100913 -0.027189  0.000000  0.195987 -0.076880  0.000000  0.013119  0.000000  0.000000
 7.884570  0.004751 -0.002691  0.075106  0.000000 -0.108737  0.023185  0.000000  0.052842 -0.038307  0.000000 -0.002443  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Ti  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3
  0.0586000000  0.5840920000  0.5639920000  0.5775980000  0.0836110000  0.1491000000  0.1571530000  0.6385560000  0.7226320000  0.8775700000  0.0611970000  0.7249430000  0.5954590000  0.6280620000 -0.0388440000  0.7230650000  0.0310630000
  0.1105580000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.2435730000  0.0000000000  0.0000000000  0.0000000000 -0.0605470000  0.0000000000  0.0000000000  0.0000000000  0.0166600000  0.0000000000  0.0000000000  0.0704480000
  0.2085820000  0.2989030000  0.4085760000 -0.7603070000  0.3973010000  0.1000000000  0.2767400000  0.7026990000 -0.6221010000  0.0100000000  0.5005520000  0.5660290000 -0.6205300000  0.1000000000 -0.8040260000  0.3525870000  0.1000000000
  0.5963870000 -0.6266640000  0.2847900000  0.2577190000  0.6768120000  0.1000000000  0.6226940000 -0.2038570000 -0.1628360000  0.0100000000  0.6292550000 -0.3447730000 -0.0413930000  0.1000000000 -0.5901360000 -0.4993120000  0.1000000000
  1.5274290000 -0.3638620000  0.5071470000 -0.0639860000 -0.4996410000  0.1000000000  0.6841030000 -0.2368670000  0.2485480000  0.0100000000  0.5061150000 -0.1587620000  0.4352520000  0.1000000000 -0.0568850000 -0.3177030000  0.1000000000
  3.7653030000  0.2104630000 -0.4195330000  0.1333300000  0.3562230000  0.0000000000  0.1319630000 -0.0193760000 -0.0404360000  0.0000000000  0.2898750000 -0.0905360000  0.2574400000  0.0000000000 -0.0219140000  0.0438540000  0.0000000000
  7.5281360000  0.0097880000 -0.0258240000  0.0049110000 -0.0234640000  0.0000000000 -0.1598700000  0.0205010000  0.0294210000  0.0000000000  0.0977850000 -0.0424010000  0.0542050000  0.0000000000  0.0075130000 -0.0262410000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TiF4, TiH4, TiO2, TiCl4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Ti  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1
 0.058600  0.584092  0.563992  0.577598  0.083611  0.149100  0.157153  0.638556  0.722632  0.877570  0.061197  0.724943  0.595459  0.628062 -0.038844  0.723065  0.031063  0.099999
 0.110558  0.000000  0.000000  0.000000  0.000000  0.243573  0.000000  0.000000  0.000000 -0.060547  0.000000  0.000000  0.000000  0.016660  0.000000  0.000000  0.070448  0.105224
 0.208582  0.298903  0.408576 -0.760307  0.397301  0.100000  0.276740  0.702699 -0.622101  0.010000  0.500552  0.566029 -0.620530  0.100000 -0.804026  0.352587  0.100000  0.100000
 0.596387 -0.626664  0.284790  0.257719  0.676812  0.100000  0.622694 -0.203857 -0.162836  0.010000  0.629255 -0.344773 -0.041393  0.100000 -0.590136 -0.499312  0.100000  0.100000
 1.527429 -0.363862  0.507147 -0.063986 -0.499641  0.100000  0.684103 -0.236867  0.248548  0.010000  0.506115 -0.158762  0.435252  0.100000 -0.056885 -0.317703  0.100000  0.100000
 3.765303  0.210463 -0.419533  0.133330  0.356223  0.000000  0.131963 -0.019376 -0.040436  0.000000  0.289875 -0.090536  0.257440  0.000000 -0.021914  0.043854  0.000000  0.000000
 7.528136  0.009788 -0.025824  0.004911 -0.023464  0.000000 -0.159870  0.020501  0.029421  0.000000  0.097785 -0.042401  0.054205  0.000000  0.007513 -0.026241  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  VOF3, VH5 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.07 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
V   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 3 2 2
 0.067390 -0.000084  1.134108  0.105763 -0.004719  0.237047  0.134089  0.645780
 0.242420 -0.048891  0.104275 -0.033832  0.086227  9.518758  0.324485 -0.579663
 0.666665 -0.670820 -0.436715  0.002718  0.483737 -0.226238  0.350513  0.100000
 1.674403 -0.682491 -0.215218  0.000000  0.556225  0.000000  0.318208  0.000000
 4.192170  0.491009  0.116394  0.000000  0.142384  0.000000  0.194804  0.000000
 7.984624  0.020762  0.003472  0.000000 -0.127318  0.000000  0.054932  0.000000

# average deviation of 5 lowest BSE exc. energies of  VOF3, VH5 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.06 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
V   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 3 2 2 1
 0.067390 -0.000084  1.134108 -0.655601 -0.004719 -0.135915  0.134089  0.049116  0.054230
 0.242420 -0.048891  0.104275 -0.264167  0.086227  0.005166  0.324485  0.101440  0.077385
 0.666665 -0.670820 -0.436715  1.380487  0.483737  0.108134  0.350513  0.098003  0.109690
 1.674403 -0.682491 -0.215218  0.000000  0.556225  0.000000  0.318208  0.000000  0.000000
 4.192170  0.491009  0.116394  0.000000  0.142384  0.000000  0.194804  0.000000  0.000000
 7.984624  0.020762  0.003472  0.000000 -0.127318  0.000000  0.054932  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
V   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0673900000 -0.0000840000  1.1341080000  1.4903600000  1.1596980000 -0.0047190000  0.7376490000 -0.2043300000  0.1340890000  0.9194950000  0.0761710000  0.6510220000 -0.0002880000
  0.1278150000  0.0000000000  0.0000000000  0.0000000000 -1.4671650000  0.0000000000  0.0000000000 -0.0726200000  0.0000000000  0.0000000000  0.0988420000  0.0000000000  0.0713000000
  0.2424200000 -0.0488910000  0.1042750000 -2.5757200000 -0.5446050000  0.0862270000  0.5670830000  0.1000000000  0.3244850000  0.3288270000  0.1000000000 -0.5184030000  0.1000000000
  0.6666650000 -0.6708200000 -0.4367150000  1.5718580000  0.1000000000  0.4837370000 -0.2123890000  0.1000000000  0.3505130000 -0.2546350000  0.1000000000 -0.6726490000  0.1000000000
  1.6744030000 -0.6824910000 -0.2152180000  0.0557530000  0.0000000000  0.5562250000 -0.1688530000  0.0000000000  0.3182080000 -0.1207780000  0.0000000000 -0.1654840000  0.0000000000
  4.1921700000  0.4910090000  0.1163940000  0.2650230000  0.0000000000  0.1423840000 -0.0347430000  0.0000000000  0.1948040000 -0.1011170000  0.0000000000  0.0515150000  0.0000000000
  7.9846240000  0.0207620000  0.0034720000  0.0045890000  0.0000000000 -0.1273180000  0.0223480000  0.0000000000  0.0549320000 -0.0224590000  0.0000000000 -0.0265810000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  VOF3, VH5 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
V   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.067390 -0.000084  1.134108  1.490360  1.159698 -0.004719  0.737649 -0.204330  0.134089  0.919495  0.076171  0.651022 -0.000288  0.222205
 0.127815  0.000000  0.000000  0.000000 -1.467165  0.000000  0.000000 -0.072620  0.000000  0.000000  0.098842  0.000000  0.071300  0.422141
 0.242420 -0.048891  0.104275 -2.575720 -0.544605  0.086227  0.567083  0.100000  0.324485  0.328827  0.100000 -0.518403  0.100000  0.100000
 0.666665 -0.670820 -0.436715  1.571858  0.100000  0.483737 -0.212389  0.100000  0.350513 -0.254635  0.100000 -0.672649  0.100000  0.100000
 1.674403 -0.682491 -0.215218  0.055753  0.000000  0.556225 -0.168853  0.000000  0.318208 -0.120778  0.000000 -0.165484  0.000000  0.000000
 4.192170  0.491009  0.116394  0.265023  0.000000  0.142384 -0.034743  0.000000  0.194804 -0.101117  0.000000  0.051515  0.000000  0.000000
 7.984624  0.020762  0.003472  0.004589  0.000000 -0.127318  0.022348  0.000000  0.054932 -0.022459  0.000000 -0.026581  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
V   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3 1
  0.0634370000 -0.5204290000  0.7571460000  0.3189080000  0.2273230000 -0.7079290000  0.2363710000  0.6573690000  0.6590570000 -0.3430590000 -0.1075650000  0.7201900000  0.5262150000  0.1080080000 -0.0283210000  0.3375870000  0.1512200000  3.1138200000
  0.1166920000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.1021460000  0.0000000000  0.0000000000  0.0000000000 13.5685530000  0.0000000000  0.0000000000  0.0000000000  0.5078080000  0.0000000000  0.0000000000  0.0110000000 -0.7556480000
  0.2146550000 -0.5390580000 -0.1117230000 -0.7793660000  0.2434880000  0.9150170000  0.2961350000  0.6480820000 -0.6049280000 -0.8885010000  0.2708640000  0.6815380000 -0.5750790000  0.0008310000 -0.7260700000  0.6000080000 -0.2689740000 -2.1313680000
  0.5962970000 -0.1017570000 -0.4723730000  0.3946960000  0.7747960000  9.5721360000  0.5395940000 -0.1806430000 -0.3161420000  0.4565280000  0.6660970000 -0.1248440000 -0.2627590000 -0.0107360000 -0.6804420000 -0.6016610000  0.0071190000 -0.1405740000
  1.5273320000 -0.5484000000 -0.3658610000  0.3638570000 -0.5117900000  0.3365720000  0.6927460000 -0.3329780000  0.3085030000  1.1000000000  0.5710400000 -0.0302940000  0.5083220000 -0.0084590000 -0.0915240000 -0.4027070000  0.0009840000  0.0995600000
  3.7118090000  0.3473060000  0.2270610000 -0.0469620000  0.1081510000  0.0000000000  0.2273180000 -0.0554380000 -0.0507410000  0.0000000000  0.3542930000 -0.0146000000  0.2387200000  0.0000000000 -0.0244760000  0.0365520000  0.0000000000  0.0000000000
  7.3344220000  0.0827830000  0.0755010000  0.0224510000  0.1228960000  0.0000000000 -0.1835800000  0.0357180000  0.0448470000  0.0000000000  0.1405910000 -0.0107170000  0.0892280000  0.0000000000  0.0065590000 -0.0228250000  0.0000000000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  VOF3, VH5 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, 1 h-function, making in total 78 basis functions
V   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1 1
 0.063437 -0.520429  0.757146  0.318908  0.227323 -0.707929  0.236371  0.657369  0.659057 -0.343059 -0.107565  0.720190  0.526215  0.108008 -0.028321  0.337587  0.151220  3.113820  2.687929
 0.116692  0.000000  0.000000  0.000000  0.000000  0.102146  0.000000  0.000000  0.000000 13.568553  0.000000  0.000000  0.000000  0.507808  0.000000  0.000000  0.011000 -0.755648 -0.917221
 0.214655 -0.539058 -0.111723 -0.779366  0.243488  0.915017  0.296135  0.648082 -0.604928 -0.888501  0.270864  0.681538 -0.575079  0.000831 -0.726070  0.600008 -0.268974 -2.131368  2.687929
 0.596297 -0.101757 -0.472373  0.394696  0.774796  9.572136  0.539594 -0.180643 -0.316142  0.456528  0.666097 -0.124844 -0.262759 -0.010736 -0.680442 -0.601661  0.007119 -0.140574  2.687929
 1.527332 -0.548400 -0.365861  0.363857 -0.511790  0.336572  0.692746 -0.332978  0.308503  1.100000  0.571040 -0.030294  0.508322 -0.008459 -0.091524 -0.402707  0.000984  0.099560  3.718034
 3.711809  0.347306  0.227061 -0.046962  0.108151  0.000000  0.227318 -0.055438 -0.050741  0.000000  0.354293 -0.014600  0.238720  0.000000 -0.024476  0.036552  0.000000  0.000000  0.000000
 7.334422  0.082783  0.075501  0.022451  0.122896  0.000000 -0.183580  0.035718  0.044847  0.000000  0.140591 -0.010717  0.089228  0.000000  0.006559 -0.022825  0.000000  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  CrO3, CrCO6 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.09 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Cr  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 3 2 2
 0.096285 -0.018726  1.121145 -0.353046 -0.012851  0.978749  0.091087  0.580261
 0.293768 -0.097787  0.171514  1.043504  0.104097  0.386661  0.298492 -0.181617
 0.787756 -0.813738 -0.583673  0.415991  0.518904  0.008701  0.315064 -0.220777
 1.935101 -0.806654 -0.230184  0.000000  0.572145  0.000000  0.291296  0.000000
 4.473610  0.611382  0.102717  0.000000  0.123957  0.000000  0.165470  0.000000
 8.512515  0.044158  0.005521  0.000000 -0.106538  0.000000  0.081831  0.000000

# average deviation of 5 lowest BSE exc. energies of  CrO3, CrCO6 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.06 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Cr  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 3 2 2 1
 0.096285 -0.018726  1.121145  0.365733 -0.012851  1.973157  0.091087  0.022179 -0.006292
 0.293768 -0.097787  0.171514 -0.084040  0.104097 -0.174019  0.298492 -0.415355  0.005568
 0.787756 -0.813738 -0.583673 -0.022215  0.518904  7.954102  0.315064  0.154303 -0.480550
 1.935101 -0.806654 -0.230184  0.000000  0.572145  0.000000  0.291296  0.000000  0.000000
 4.473610  0.611382  0.102717  0.000000  0.123957  0.000000  0.165470  0.000000  0.000000
 8.512515  0.044158  0.005521  0.000000 -0.106538  0.000000  0.081831  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Cr  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0962850000 -0.0187260000  1.1211450000  1.3333210000  1.1660420000 -0.0128510000  0.7282370000  0.1711350000  0.0910870000  1.0444720000  1.6293570000 -0.0517500000  0.3337050000
  0.1681830000  0.0000000000  0.0000000000  0.0000000000  2.7180340000  0.0000000000  0.0000000000 18.8580740000  0.0000000000  0.0000000000  1.0335430000  0.0000000000  0.0331570000
  0.2937680000 -0.0977870000  0.1715140000 -2.5054650000 -1.8098300000  0.1040970000  0.5447560000-14.6085910000  0.2984920000  0.6711940000 -6.1360680000 -1.0021490000  0.0010570000
  0.7877560000 -0.8137380000 -0.5836730000  1.4508670000  0.0529090000  0.5189040000 -0.2375030000 -0.9822490000  0.3150640000 -0.4062530000 -0.9371970000 -0.6424270000  0.0008670000
  1.9351010000 -0.8066540000 -0.2301840000  0.2867890000 -0.0156650000  0.5721450000 -0.1837060000  0.1000000000  0.2912960000 -0.3035330000  0.1000000000 -0.0235030000  0.0010000000
  4.4736100000  0.6113820000  0.1027170000 -0.0567550000  0.0000000000  0.1239570000 -0.0398270000  0.0000000000  0.1654700000 -0.2004110000  0.0000000000 -0.0419600000  0.0000000000
  8.5125150000  0.0441580000  0.0055210000  0.0519840000  0.0000000000 -0.1065380000  0.0191600000  0.0000000000  0.0818310000 -0.0864350000  0.0000000000  0.0100650000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CrO3, CrCO6 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Cr  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.096285 -0.018726  1.121145  1.333321  1.166042 -0.012851  0.728237  0.171135  0.091087  1.044472  1.629357 -0.051750  0.333705 -0.116636
 0.168183  0.000000  0.000000  0.000000  2.718034  0.000000  0.000000 18.858074  0.000000  0.000000  1.033543  0.000000  0.033157  2.687929
 0.293768 -0.097787  0.171514 -2.505465 -1.809830  0.104097  0.544756 -14.608591  0.298492  0.671194 -6.136068 -1.002149  0.001057  0.937881
 0.787756 -0.813738 -0.583673  1.450867  0.052909  0.518904 -0.237503 -0.982249  0.315064 -0.406253 -0.937197 -0.642427  0.000867 -0.240095
 1.935101 -0.806654 -0.230184  0.286789 -0.015665  0.572145 -0.183706  0.100000  0.291296 -0.303533  0.100000 -0.023503  0.001000  0.100000
 4.473610  0.611382  0.102717 -0.056755  0.000000  0.123957 -0.039827  0.000000  0.165470 -0.200411  0.000000 -0.041960  0.000000  0.000000
 8.512515  0.044158  0.005521  0.051984  0.000000 -0.106538  0.019160  0.000000  0.081831 -0.086435  0.000000  0.010065  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Cr  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3
  0.0350000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.1424160000  0.0000000000  0.0000000000  0.0000000000  0.9816910000  0.0000000000  0.0000000000  0.0000000000  0.6316000000  0.0000000000  0.0000000000  0.1703050000
  0.0699330000 -0.5354600000  0.5997860000  0.5883450000 -0.0107710000  0.0025580000  0.0738410000  0.3334120000  0.8930180000  0.5551070000  0.0069110000  0.0915690000  0.6343060000  0.6516030000 -0.0353080000  0.9434240000 -0.1174210000
  0.2015020000 -0.3046210000  0.4786950000 -0.7294960000  0.3180240000  0.0008080000  0.2211110000  0.9038420000 -0.2784030000  0.5221960000 -0.0327070000  0.9844780000  0.0280430000  0.7982230000 -0.7326960000  0.0134700000  0.0417270000
  0.5787490000 -0.2581210000 -0.3989970000  0.2703920000  0.5761580000  0.0003960000  0.5126620000 -0.0280150000 -0.2734090000 -0.0442840000  0.6055150000  0.1315750000 -0.5538530000  0.0961030000 -0.6712260000 -0.0122820000  0.0022650000
  1.5529220000 -0.6577680000 -0.4849500000 -0.1818010000  0.0165700000  0.0000000000  0.7854630000 -0.2660600000  0.2035600000  0.0000000000  0.6544480000 -0.0315870000  0.4710990000  0.0000000000 -0.1047760000 -0.3274330000  0.0000000000
  3.4520530000  0.3240830000  0.1187420000  0.1092880000  0.7503170000  0.0000000000  0.2040800000 -0.0142180000 -0.0738600000  0.0000000000  0.3654290000 -0.0611810000 -0.1080390000  0.0000000000 -0.0194830000 -0.0263580000  0.0000000000
  7.3751040000  0.1271770000  0.0513120000  0.0598210000  0.0594600000  0.0000000000 -0.1556730000 -0.0114040000  0.0580190000  0.0000000000  0.2653180000 -0.0191280000  0.2377180000  0.0000000000 -0.0027730000 -0.0413740000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CrCO6, CrO3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.16 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Cr  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1
 0.035000  0.000000  0.000000  0.000000  0.000000  0.142416  0.000000  0.000000  0.000000  0.981691  0.000000  0.000000  0.000000  0.631600  0.000000  0.000000  0.170305  0.787862
 0.069933 -0.535460  0.599786  0.588345 -0.010771  0.002558  0.073841  0.333412  0.893018  0.555107  0.006911  0.091569  0.634306  0.651603 -0.035308  0.943424 -0.117421 -0.023381
 0.201502 -0.304621  0.478695 -0.729496  0.318024  0.000808  0.221111  0.903842 -0.278403  0.522196 -0.032707  0.984478  0.028043  0.798223 -0.732696  0.013470  0.041727 -0.016854
 0.578749 -0.258121 -0.398997  0.270392  0.576158  0.000396  0.512662 -0.028015 -0.273409 -0.044284  0.605515  0.131575 -0.553853  0.096103 -0.671226 -0.012282  0.002265  0.004368
 1.552922 -0.657768 -0.484950 -0.181801  0.016570  0.000000  0.785463 -0.266060  0.203560  0.000000  0.654448 -0.031587  0.471099  0.000000 -0.104776 -0.327433  0.000000  0.000000
 3.452053  0.324083  0.118742  0.109288  0.750317  0.000000  0.204080 -0.014218 -0.073860  0.000000  0.365429 -0.061181 -0.108039  0.000000 -0.019483 -0.026358  0.000000  0.000000
 7.375104  0.127177  0.051312  0.059821  0.059460  0.000000 -0.155673 -0.011404  0.058019  0.000000  0.265318 -0.019128  0.237718  0.000000 -0.002773 -0.041374  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  MnO3F, MnO4H for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.30 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Mn  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 3 2 2
 0.101924 -0.091391  0.922002 -0.248396 -0.006600  0.119157  0.104489  1.938221
 0.342420 -0.107063  0.161978  0.243904  0.112195  0.175407  0.410034 -0.220636
 0.889601 -0.719279 -0.484911 -0.039459  0.547991  0.025414  0.462244  0.329310
 2.164527 -0.728865 -0.168391  0.000000  0.595365  0.000000  0.432303  0.000000
 4.848055  0.524173  0.080999  0.000000  0.147233  0.000000  0.251552  0.000000
 8.544553  0.073093  0.007738  0.000000 -0.112357  0.000000  0.128427  0.000000

# average deviation of 5 lowest BSE exc. energies of  MnO3F, MnO4H for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.03 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Mn  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 3 2 2 1
 0.101924 -0.091391  0.922002  3.201611 -0.006600  1.603140  0.104489  0.361113  0.097783
 0.342420 -0.107063  0.161978  0.718034  0.112195  0.101854  0.410034  0.091332  0.100000
 0.889601 -0.719279 -0.484911  0.127389  0.547991  0.087460  0.462244  0.100000  0.100000
 2.164527 -0.728865 -0.168391  0.000000  0.595365  0.000000  0.432303  0.000000  0.000000
 4.848055  0.524173  0.080999  0.000000  0.147233  0.000000  0.251552  0.000000  0.000000
 8.544553  0.073093  0.007738  0.000000 -0.112357  0.000000  0.128427  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Mn  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.1019240000 -0.0913910000  0.9220020000  1.3124650000  1.2011030000 -0.0066000000  0.9232520000  1.9108360000  0.1044890000  0.8847780000  1.0891850000 -0.4105520000  0.1709620000
  0.1868180000  0.0000000000  0.0000000000  0.0000000000  0.0999980000  0.0000000000  0.0000000000 -0.2573860000  0.0000000000  0.0000000000  0.0982170000  0.0000000000 -0.0422560000
  0.3424200000 -0.1070630000  0.1619780000 -2.3823970000  5.3360680000  0.1121950000  0.7878920000  0.1000000000  0.4100340000  0.5354870000  0.1000000000 -0.7313510000  0.0010000000
  0.8896010000 -0.7192790000 -0.4849110000  1.5285190000  0.1000000000  0.5479910000 -0.2232820000  0.1000000000  0.4622440000 -0.2838750000  0.1000000000 -0.5938650000  0.0010000000
  2.1645270000 -0.7288650000 -0.1683910000 -0.0832730000  0.0000000000  0.5953650000 -0.2226900000  0.0000000000  0.4323030000 -0.3722060000  0.0000000000 -0.0069300000  0.0000000000
  4.8480550000  0.5241730000  0.0809990000  0.2432350000  0.0000000000  0.1472330000 -0.0225640000  0.0000000000  0.2515520000 -0.2011370000  0.0000000000 -0.0382690000  0.0000000000
  8.5445530000  0.0730930000  0.0077380000  0.0726150000  0.0000000000 -0.1123570000 -0.0009180000  0.0000000000  0.1284270000 -0.0985100000  0.0000000000  0.0116000000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  MnO3F, MnO4H for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.05 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Mn  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.101924 -0.091391  0.922002  1.312465  1.201103 -0.006600  0.923252  1.910836  0.104489  0.884778  1.089185 -0.410552  0.170962  4.396170
 0.186818  0.000000  0.000000  0.000000  0.099998  0.000000  0.000000 -0.257386  0.000000  0.000000  0.098217  0.000000 -0.042256 -2.558688
 0.342420 -0.107063  0.161978 -2.382397  5.336068  0.112195  0.787892  0.100000  0.410034  0.535487  0.100000 -0.731351  0.001000  0.100000
 0.889601 -0.719279 -0.484911  1.528519  0.100000  0.547991 -0.223282  0.100000  0.462244 -0.283875  0.100000 -0.593865  0.001000  0.100000
 2.164527 -0.728865 -0.168391 -0.083273  0.000000  0.595365 -0.222690  0.000000  0.432303 -0.372206  0.000000 -0.006930  0.000000  0.000000
 4.848055  0.524173  0.080999  0.243235  0.000000  0.147233 -0.022564  0.000000  0.251552 -0.201137  0.000000 -0.038269  0.000000  0.000000
 8.544553  0.073093  0.007738  0.072615  0.000000 -0.112357 -0.000918  0.000000  0.128427 -0.098510  0.000000  0.011600  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 2 g-functions, making in total 76 basis functions
Mn  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 4 8 5 4 4 3 2
  0.0500000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.8044270000  0.0000000000  0.0000000000  0.0000000000  4.1470200000  0.0000000000  0.0000000000  0.0000000000  3.6430450000  0.0000000000  0.0000000000  0.7782120000  0.0000000000  0.1394530000
  0.1019240000 -0.0913910000  0.9220020000  1.3124650000  1.2011030000  0.0021030000 -0.0066000000  0.9232520000  1.9108360000 -1.3917750000  0.1044890000  0.8847780000  1.0891850000 -1.4273220000 -0.4105520000 17.0961530000 -0.6639320000  4.3961700000 -0.2299420000
  0.1868180000  0.0000000000  0.0000000000  0.0000000000  0.0999980000  0.0182040000  0.0000000000  0.0000000000 -0.2573860000  0.1000000000  0.0000000000  0.0000000000  0.0982170000  0.1000000000  0.0000000000 -4.2255830000  0.1000000000 -2.5586880000  0.0010000000
  0.3424200000 -0.1070630000  0.1619780000 -2.3823970000  5.3360680000  0.0100000000  0.1121950000  0.7878920000  0.1000000000  0.1000000000  0.4100340000  0.5354870000  0.1000000000  0.1000000000 -0.7313510000  0.1000000000  0.1000000000  0.1000000000  0.0010000000
  0.8896010000 -0.7192790000 -0.4849110000  1.5285190000  0.1000000000  0.0100000000  0.5479910000 -0.2232820000  0.1000000000  0.1000000000  0.4622440000 -0.2838750000  0.1000000000  0.1000000000 -0.5938650000  0.1000000000  0.1000000000  0.1000000000  0.0010000000
  2.1645270000 -0.7288650000 -0.1683910000 -0.0832730000  0.0000000000  0.0000000000  0.5953650000 -0.2226900000  0.0000000000  0.0000000000  0.4323030000 -0.3722060000  0.0000000000  0.0000000000 -0.0069300000  0.0000000000  0.0000000000  0.0000000000  0.0000000000
  4.8480550000  0.5241730000  0.0809990000  0.2432350000  0.0000000000  0.0000000000  0.1472330000 -0.0225640000  0.0000000000  0.0000000000  0.2515520000 -0.2011370000  0.0000000000  0.0000000000 -0.0382690000  0.0000000000  0.0000000000  0.0000000000  0.0000000000
  8.5445530000  0.0730930000  0.0077380000  0.0726150000  0.0000000000  0.0000000000 -0.1123570000 -0.0009180000  0.0000000000  0.0000000000  0.1284270000 -0.0985100000  0.0000000000  0.0000000000  0.0116000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  MnO3F, MnO4H for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.02 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 2 g-functions, 1 h-function, making in total 87 basis functions
Mn  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 5 8 5 4 4 3 2 1
 0.050000  0.000000  0.000000  0.000000  0.000000  0.804427  0.000000  0.000000  0.000000  4.147020  0.000000  0.000000  0.000000  3.643045  0.000000  0.000000  0.778212  0.000000  0.139453  0.103637
 0.101924 -0.091391  0.922002  1.312465  1.201103  0.002103 -0.006600  0.923252  1.910836 -1.391775  0.104489  0.884778  1.089185 -1.427322 -0.410552 17.096153 -0.663932  4.396170 -0.229942 -0.065490
 0.186818  0.000000  0.000000  0.000000  0.099998  0.018204  0.000000  0.000000 -0.257386  0.100000  0.000000  0.000000  0.098217  0.100000  0.000000 -4.225583  0.100000 -2.558688  0.001000  0.001000
 0.342420 -0.107063  0.161978 -2.382397  5.336068  0.010000  0.112195  0.787892  0.100000  0.100000  0.410034  0.535487  0.100000  0.100000 -0.731351  0.100000  0.100000  0.100000  0.001000  0.001000
 0.889601 -0.719279 -0.484911  1.528519  0.100000  0.010000  0.547991 -0.223282  0.100000  0.100000  0.462244 -0.283875  0.100000  0.100000 -0.593865  0.100000  0.100000  0.100000  0.001000  0.001000
 2.164527 -0.728865 -0.168391 -0.083273  0.000000  0.000000  0.595365 -0.222690  0.000000  0.000000  0.432303 -0.372206  0.000000  0.000000 -0.006930  0.000000  0.000000  0.000000  0.000000  0.000000
 4.848055  0.524173  0.080999  0.243235  0.000000  0.000000  0.147233 -0.022564  0.000000  0.000000  0.251552 -0.201137  0.000000  0.000000 -0.038269  0.000000  0.000000  0.000000  0.000000  0.000000
 8.544553  0.073093  0.007738  0.072615  0.000000  0.000000 -0.112357 -0.000918  0.000000  0.000000  0.128427 -0.098510  0.000000  0.000000  0.011600  0.000000  0.000000  0.000000  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  CuH, CuCN, CuF for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.72 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Cu  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 2 2 2 1
 0.061684 -0.738671  0.237823  0.468516  0.353631  0.030635  0.978555 -0.018802
 0.110516  0.000000  0.039571  0.000000 -0.504967  0.000000  2.099972 -0.013712
 0.198007 -0.798718 -0.003475  0.446327  0.375055  0.151106  0.162084  0.032579
 0.517174  0.240805 -0.000869  0.054415  0.335172  0.259387 21.081572  0.144911
 1.271621  0.307398  0.003077 -0.089806  1.282714  0.331636 19.252423  0.479379
 2.947778 -0.106209 -0.000184  0.017186  0.499681  0.351705  0.433650  0.517358
 5.804051  0.020918  0.001019 -0.004382 -0.083819  0.275443 -3.235082  0.094391

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Cu  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 3 3 3 2
  0.0616840000 -0.7386710000 -1.7200160000  0.1906300000  0.4685160000  1.0421700000 -0.9781660000  0.0306350000  0.9024560000  0.3026820000  0.6821100000 -0.1319520000
  0.1105160000  0.0000000000  0.0000000000 -0.0146210000  0.0000000000  0.0000000000 -0.1643620000  0.0000000000  0.0000000000  0.0399980000  0.0000000000  0.0373140000
  0.1980070000 -0.7987180000  2.2081070000 -0.0023180000  0.4463270000 -1.4050670000  0.2387880000  0.1511060000  0.2105340000  0.1356420000 -0.5089400000  0.0622420000
  0.5171740000  0.2408050000 -0.7422180000 -0.0018260000  0.0544150000  0.3692660000 -0.1318190000  0.2593870000  0.1761060000  0.2561210000 -0.5023490000  0.1516380000
  1.2716210000  0.3073980000 -0.1106240000  0.0005090000 -0.0898060000  0.2334430000  0.4083610000  0.3316360000 -0.2241620000  0.1273540000 -0.2866560000  0.2544200000
  2.9477780000 -0.1062090000 -0.0940260000 -0.0001060000  0.0171860000  0.0209600000  0.2824060000  0.3517050000 -0.2076710000  0.0945460000  0.0551420000  0.2845110000
  5.8040510000  0.0209180000  0.0457210000 -0.0009480000 -0.0043820000 -0.0211100000 -0.0156740000  0.2754430000 -0.1018110000  0.0820080000 -0.0165240000  0.0779070000

# average deviation of 5 lowest BSE exc. energies of  CuH, CuCN, CuF for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 1.08 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Cu  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 3 3 3 2 1
 0.061684 -0.738671 -1.720016  0.190630  0.468516  1.042170 -0.978166  0.030635  0.902456  0.302682  0.682110 -0.131952 -0.023082
 0.110516  0.000000  0.000000 -0.014621  0.000000  0.000000 -0.164362  0.000000  0.000000  0.039998  0.000000  0.037314 -0.044280
 0.198007 -0.798718  2.208107 -0.002318  0.446327 -1.405067  0.238788  0.151106  0.210534  0.135642 -0.508940  0.062242  0.008243
 0.517174  0.240805 -0.742218 -0.001826  0.054415  0.369266 -0.131819  0.259387  0.176106  0.256121 -0.502349  0.151638  0.048638
 1.271621  0.307398 -0.110624  0.000509 -0.089806  0.233443  0.408361  0.331636 -0.224162  0.127354 -0.286656  0.254420  0.242808
 2.947778 -0.106209 -0.094026 -0.000106  0.017186  0.020960  0.282406  0.351705 -0.207671  0.094546  0.055142  0.284511  0.624615
 5.804051  0.020918  0.045721 -0.000948 -0.004382 -0.021110 -0.015674  0.275443 -0.101811  0.082008 -0.016524  0.077907  0.228140

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Cu  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 4 3
  0.0510190000 -0.3434290000 -0.6539720000 -0.5951540000  0.1323970000  0.6606810000  0.5830000000  0.3433040000 -0.2248160000  0.0235570000  0.6507100000  0.7253250000  0.6954100000 -0.4322070000  0.8873950000  0.8783800000
  0.0820850000  0.0000000000  0.0000000000  0.0000000000  0.0999990000  0.0000000000  0.0000000000  0.0000000000  0.0622000000  0.0000000000  0.0000000000  0.0000000000 -0.2388840000  0.0000000000  0.0000000000  0.0847930000
  0.1320680000 -0.7341440000 -0.2064360000  0.6457190000  0.1016500000  0.6443090000 -0.1331850000 -0.4246740000  0.0066730000  0.1356730000 -0.2084850000 -0.1095910000  0.0298320000 -0.3282940000 -0.0355470000  0.1000010000
  0.3483980000 -0.2790300000  0.6067400000 -0.1150450000  0.0897770000  0.3639100000 -0.6704040000 -0.1559130000  0.0999760000  0.3381010000  0.6870440000 -0.6360330000 -0.0454020000 -0.7881150000 -0.3781160000  0.0999840000
  0.9203190000  0.5099700000 -0.3955480000  0.4494180000  0.1000280000 -0.1262270000  0.4387700000 -0.8201730000  0.4857860000  0.5168300000 -0.1646630000  0.1841780000 -0.0232700000 -0.2902130000 -0.2559400000  0.0696980000
  2.4928960000 -0.0714710000  0.0706740000 -0.1150750000  0.1496330000  0.0004230000 -0.0201200000  0.0688560000 38.0418680000  0.6142950000 -0.1756240000  0.1319990000  0.0098040000  0.0069270000 -0.0518820000  0.3072550000
  5.6685520000  0.0073000000 -0.0108690000  0.0195980000  0.1068900000 -0.0014750000  0.0027690000  0.0078010000 -3.8577520000  0.4714380000 -0.0558830000  0.0775280000  0.0900770000 -0.0048910000  0.0098730000  0.1118490000

# average deviation of 5 lowest BSE exc. energies of  CuH, CuCN, CuF for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 1.04 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Cu  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 4 3 1
 0.051019 -0.343429 -0.653972 -0.595154  0.132397  0.660681  0.583000  0.343304 -0.224816  0.023557  0.650710  0.725325  0.695410 -0.432207  0.887395  0.878380 -0.144540
 0.082085  0.000000  0.000000  0.000000  0.099999  0.000000  0.000000  0.000000  0.062200  0.000000  0.000000  0.000000 -0.238884  0.000000  0.000000  0.084793  0.089887
 0.132068 -0.734144 -0.206436  0.645719  0.101650  0.644309 -0.133185 -0.424674  0.006673  0.135673 -0.208485 -0.109591  0.029832 -0.328294 -0.035547  0.100001  0.046224
 0.348398 -0.279030  0.606740 -0.115045  0.089777  0.363910 -0.670404 -0.155913  0.099976  0.338101  0.687044 -0.636033 -0.045402 -0.788115 -0.378116  0.099984 -0.024612
 0.920319  0.509970 -0.395548  0.449418  0.100028 -0.126227  0.438770 -0.820173  0.485786  0.516830 -0.164663  0.184178 -0.023270 -0.290213 -0.255940  0.069698  0.095824
 2.492896 -0.071471  0.070674 -0.115075  0.149633  0.000423 -0.020120  0.068856 38.041868  0.614295 -0.175624  0.131999  0.009804  0.006927 -0.051882  0.307255  0.099987
 5.668552  0.007300 -0.010869  0.019598  0.106890 -0.001475  0.002769  0.007801 -3.857752  0.471438 -0.055883  0.077528  0.090077 -0.004891  0.009873  0.111849  0.106488

# average deviation of 5 lowest BSE exc. energies of  ZnF2, ZnCl2, ZnMe2, ZnH2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.07 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
Zn  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 2 2 2
 0.079830 -0.482185 -1.784008 -0.498669  0.580588  0.009049  2.855519
 0.222222 -0.625184  1.878864 -0.531921 -2.648594  0.097325  0.309212
 0.545418  0.137056 -0.241665 -0.060403 -0.605202  0.224404  0.058883
 1.341704  0.274600 -0.031706  0.109520 -0.016178  0.326076 -0.046454
 3.167793 -0.095613  0.000000 -0.010450  0.000000  0.358914  0.000000
 6.400813  0.021801  0.000000  0.002944  0.000000  0.285687  0.000000

# average deviation of 5 lowest BSE exc. energies of  ZnF2, ZnCl2, ZnMe2, ZnH2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.12 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Zn  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 2 2 2 1
 0.079830 -0.482185  0.149522 -0.498669  1.557722  0.009049  0.089634  0.100133
 0.222222 -0.625184 -0.000137 -0.531921  0.100811  0.097325 22.280340  0.060136
 0.545418  0.137056 -0.003178 -0.060403  0.099524  0.224404 -0.706915  0.129841
 1.341704  0.274600  0.000153  0.109520  0.105861  0.326076 -0.043298  0.509654
 3.167793 -0.095613 -0.000044 -0.010450  0.104210  0.358914  0.100000  0.100000
 6.400813  0.021801  0.000010  0.002944  0.100000  0.285687  0.100000  0.100000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Zn  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 3 3 3 2
  0.0479790000 -0.6249290000 -0.6779880000 -1.5698140000 -0.9808540000  0.0982380000 -0.2610650000 -0.0072020000  0.1723280000  0.0221720000  0.2520310000  0.0413170000
  0.1391930000 -0.7217230000  0.3518340000 -0.0157460000 -0.0184830000  0.8089520000  0.0811520000  0.0551900000  0.5724770000  0.0251710000  0.7474530000  0.1030430000
  0.3769110000 -0.0816680000  0.4451440000  0.1364970000  0.1853910000  0.5360930000  0.0920700000  0.2606190000  0.7625860000  0.0570160000  0.6021740000  0.0875340000
  1.0006840000  0.2840120000 -0.4587150000  0.0000000000 -0.0527610000 -0.2197780000  0.0000000000  0.5088950000 -0.1499950000  0.0000000000  0.1230160000  0.0000000000
  2.6382670000 -0.0345090000  0.0888260000  0.0000000000 -0.0205950000 -0.0157360000  0.0000000000  0.6220850000 -0.1814020000  0.0000000000  0.0065740000  0.0000000000
  6.1042750000  0.0074990000 -0.0091210000  0.0000000000  0.0024580000  0.0009360000  0.0000000000  0.5319920000 -0.0750380000  0.0000000000 -0.0021440000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ZnF2, ZnCl2, ZnMe2, ZnH2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Zn  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 3 3 3 2 1
 0.047979 -0.624929 -0.677988 -1.569814 -0.980854  0.098238 -0.261065 -0.007202  0.172328  0.022172  0.252031  0.041317  0.705705
 0.139193 -0.721723  0.351834 -0.015746 -0.018483  0.808952  0.081152  0.055190  0.572477  0.025171  0.747453  0.103043  4.979273
 0.376911 -0.081668  0.445144  0.136497  0.185391  0.536093  0.092070  0.260619  0.762586  0.057016  0.602174  0.087534  0.173932
 1.000684  0.284012 -0.458715  0.000000 -0.052761 -0.219778  0.000000  0.508895 -0.149995  0.000000  0.123016  0.000000  0.000000
 2.638267 -0.034509  0.088826  0.000000 -0.020595 -0.015736  0.000000  0.622085 -0.181402  0.000000  0.006574  0.000000  0.000000
 6.104275  0.007499 -0.009121  0.000000  0.002458  0.000936  0.000000  0.531992 -0.075038  0.000000 -0.002144  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Zn  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 4 3
  0.0479790000 -0.6249290000 -0.6779880000  0.2604760000 -2.7424430000 -0.9808540000  0.0982380000  0.1067700000  0.8183540000 -0.0072020000  0.1723280000  0.9789700000 -1.1087240000  0.2520310000  0.9646980000  0.2759740000
  0.0817210000  0.0000000000  0.0000000000  0.0000000000  4.5204370000  0.0000000000  0.0000000000  0.0000000000 -0.1826320000  0.0000000000  0.0000000000  0.0000000000  0.0372150000  0.0000000000  0.0000000000 -0.0433220000
  0.1391930000 -0.7217230000  0.3518340000 -0.1997590000  1.7355710000 -0.0184830000  0.8089520000 -0.3602340000 -0.0256550000  0.0551900000  0.5724770000 -0.1785400000  0.1067790000  0.7474530000 -0.2303890000  0.1185120000
  0.3769110000 -0.0816680000  0.4451440000  0.8849740000 -1.5707690000  0.1853910000  0.5360930000  0.6878240000 -0.0206860000  0.2606190000  0.7625860000 -0.0723770000  0.1028940000  0.6021740000 -0.1021520000  0.0974440000
  1.0006840000  0.2840120000 -0.4587150000  0.3217710000 -0.3271210000 -0.0527610000 -0.2197780000  0.3637520000  0.0681710000  0.5088950000 -0.1499950000  0.0006880000  0.2524760000  0.1230160000 -0.0763720000  0.0897760000
  2.6382670000 -0.0345090000  0.0888260000 -0.0015410000  0.0000000000 -0.0205950000 -0.0157360000  0.5021910000  0.0000000000  0.6220850000 -0.1814020000  0.0662160000  0.0000000000  0.0065740000 -0.0025180000  0.0000000000
  6.1042750000  0.0074990000 -0.0091210000 -0.0743760000  0.0000000000  0.0024580000  0.0009360000  0.0348960000  0.0000000000  0.5319920000 -0.0750380000 -0.0108560000  0.0000000000 -0.0021440000  0.0022630000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ZnF2, ZnCl2, ZnMe2, ZnH2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.06 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Zn  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 4 3 1
 0.047979 -0.624929 -0.677988  0.260476 -2.742443 -0.980854  0.098238  0.106770  0.818354 -0.007202  0.172328  0.978970 -1.108724  0.252031  0.964698  0.275974 -0.114184
 0.081721  0.000000  0.000000  0.000000  4.520437  0.000000  0.000000  0.000000 -0.182632  0.000000  0.000000  0.000000  0.037215  0.000000  0.000000 -0.043322 -0.008854
 0.139193 -0.721723  0.351834 -0.199759  1.735571 -0.018483  0.808952 -0.360234 -0.025655  0.055190  0.572477 -0.178540  0.106779  0.747453 -0.230389  0.118512  2.066356
 0.376911 -0.081668  0.445144  0.884974 -1.570769  0.185391  0.536093  0.687824 -0.020686  0.260619  0.762586 -0.072377  0.102894  0.602174 -0.102152  0.097444  0.166329
 1.000684  0.284012 -0.458715  0.321771 -0.327121 -0.052761 -0.219778  0.363752  0.068171  0.508895 -0.149995  0.000688  0.252476  0.123016 -0.076372  0.089776 -0.005125
 2.638267 -0.034509  0.088826 -0.001541  0.000000 -0.020595 -0.015736  0.502191  0.000000  0.622085 -0.181402  0.066216  0.000000  0.006574 -0.002518  0.000000  0.000000
 6.104275  0.007499 -0.009121 -0.074376  0.000000  0.002458  0.000936  0.034896  0.000000  0.531992 -0.075038 -0.010856  0.000000 -0.002144  0.002263  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  GaF, GaCl, GaCl3, GaH3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.15 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
Ga  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 2 2 2
 0.045000  0.000000 -1.256531  0.000000 -0.841272  0.000000  0.839278
 0.076562 -0.411890  0.899246 -0.419386  0.099062 -0.001205 -0.057286
 0.232197 -0.765662 -0.275929 -0.807329 -0.448691 -0.056130  0.242235
 0.571611  0.114461  0.017475 -0.096033  0.096838 -0.204608 -0.021911
 1.430064  0.270488  0.075207  0.130532  0.108566 -0.341437  0.002633
 3.428369 -0.049926  0.000000  0.003363  0.000000 -0.386389  0.000000
 7.066654  0.004039  0.000000  0.000167  0.000000 -0.311164  0.000000

# average deviation of 5 lowest BSE exc. energies of  GaF, GaCl, GaCl3, GaH3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.23 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Ga  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 2 2 2 1
 0.076562 -0.411890 -2.810956 -0.419386  0.118817 -0.001205  0.416586  1.055956
 0.133275  0.000000 -0.085014  0.000000 -0.014721  0.000000  4.534694  2.633308
 0.232197 -0.765662  8.119349 -0.807329  0.009615 -0.056130  3.633150  2.140766
 0.571611  0.114461  0.852904 -0.096033  0.002073 -0.204608  1.134581  1.915885
 1.430064  0.270488 -2.735104  0.130532  0.000849 -0.341437 -0.119093  0.110633
 3.428369 -0.049926  0.318585  0.003363  0.000233 -0.386389 -0.154849  0.122785
 7.066654  0.004039  0.000000  0.000167  0.000000 -0.311164  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Ga  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 3 3 3 2
  0.0765620000 -0.4118900000  1.8297440000  0.6360420000 -0.4193860000 -1.2170680000  0.9621000000 -0.0012050000  0.8176500000  0.2597070000  1.0185530000  4.0905550000
  0.1333320000  0.0000000000  0.0000000000  2.6272780000  0.0000000000  0.0000000000 -0.3828570000  0.0000000000  0.0000000000  1.3062680000  0.0000000000  0.0927030000
  0.2321970000 -0.7656620000 -1.7791400000  0.0533640000 -0.8073290000  1.2887320000 -0.0091320000 -0.0561300000  0.4555790000 -0.0000380000  0.3220630000 -0.6716910000
  0.5716110000  0.1144610000  0.3886510000  1.1979750000 -0.0960330000  0.0522580000  0.0100000000 -0.2046080000  0.3497190000  0.0010000000  0.4519210000  0.1000000000
  1.4300640000  0.2704880000  0.3757910000  0.0100000000  0.1305320000 -0.0842070000  0.0100000000 -0.3414370000 -0.3045630000  0.0010000000  0.0492580000  0.1000000000
  3.4283690000 -0.0499260000  0.0057700000  0.0100000000  0.0033630000 -0.0905430000  0.0100000000 -0.3863890000 -0.2004570000  0.0010000000 -0.0166020000  0.1000000000
  7.0666540000  0.0040390000 -0.0318170000  0.0000000000  0.0001670000  0.0293670000  0.0000000000 -0.3111640000 -0.1523780000  0.0000000000  0.0084020000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  GaF, GaCl, GaCl3, GaH3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Ga  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 3 3 3 2 1
 0.076562 -0.411890  1.829744  0.636042 -0.419386 -1.217068  0.962100 -0.001205  0.817650  0.259707  1.018553  4.090555 -0.003088
 0.133332  0.000000  0.000000  2.627278  0.000000  0.000000 -0.382857  0.000000  0.000000  1.306268  0.000000  0.092703  0.350477
 0.232197 -0.765662 -1.779140  0.053364 -0.807329  1.288732 -0.009132 -0.056130  0.455579 -0.000038  0.322063 -0.671691  1.937224
 0.571611  0.114461  0.388651  1.197975 -0.096033  0.052258  0.010000 -0.204608  0.349719  0.001000  0.451921  0.100000  0.100000
 1.430064  0.270488  0.375791  0.010000  0.130532 -0.084207  0.010000 -0.341437 -0.304563  0.001000  0.049258  0.100000  0.100000
 3.428369 -0.049926  0.005770  0.010000  0.003363 -0.090543  0.010000 -0.386389 -0.200457  0.001000 -0.016602  0.100000  0.100000
 7.066654  0.004039 -0.031817  0.000000  0.000167  0.029367  0.000000 -0.311164 -0.152378  0.000000  0.008402  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Ga  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 4 3
  0.0400000000  0.0000000000  0.0000000000  0.0000000000  0.1942640000  0.0000000000  0.0000000000  0.0000000000  0.1686020000  0.0000000000  0.0000000000  0.0000000000  0.1799950000  0.0000000000  0.0000000000  2.3032960000
  0.0569230000 -0.2888550000  0.8271210000  0.4308320000 -0.0006640000 -0.5551010000 -0.7808640000  0.2583360000 -0.0030770000 -0.0497950000  0.2530610000  0.9406140000  0.0049530000  0.1373270000  0.9745150000  1.8721580000
  0.1574570000 -0.8267170000  0.0237440000 -0.5511210000 -0.0004690000 -0.7361920000  0.3011230000 -0.5555350000  0.0026680000 -0.1385750000  0.5578400000  0.0335790000  0.0053360000  0.4071720000  0.0208840000 -6.0297510000
  0.4042990000 -0.2680530000 -0.4343880000  0.2435860000 -0.0008100000 -0.3628450000  0.5189540000  0.5109900000  0.0001000000 -0.3635570000  0.6945240000 -0.3278080000 -0.0134530000  0.8932950000 -0.1350900000 -0.9293560000
  1.1015450000  0.4012490000  0.3524690000 -0.6571570000  0.0032510000  0.1334500000 -0.1726530000 -0.6011470000 -0.0017420000 -0.4809750000 -0.2307020000  0.0682510000  0.0014570000  0.1318220000 -0.1645250000  0.1000000000
  3.0165640000 -0.0148620000 -0.0482980000  0.1283780000  0.0001000000  0.0202990000 -0.0213010000 -0.0029780000  0.0001000000 -0.6103810000 -0.2582900000  0.0377260000  0.0001000000  0.0005560000  0.0607910000  0.1000000000
  6.9318110000 -0.0052590000  0.0068600000  0.0545800000  0.0000000000 -0.0025130000  0.0005110000 -0.0463340000  0.0000000000 -0.4921810000 -0.1499160000  0.0240400000  0.0000000000  0.0000310000 -0.0295160000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  GaF, GaCl, GaCl3, GaH3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Ga  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 4 3 1
 0.040000  0.000000  0.000000  0.000000  0.194264  0.000000  0.000000  0.000000  0.168602  0.000000  0.000000  0.000000  0.179995  0.000000  0.000000  2.303296 -0.099604
 0.056923 -0.288855  0.827121  0.430832 -0.000664 -0.555101 -0.780864  0.258336 -0.003077 -0.049795  0.253061  0.940614  0.004953  0.137327  0.974515  1.872158  0.086949
 0.157457 -0.826717  0.023744 -0.551121 -0.000469 -0.736192  0.301123 -0.555535  0.002668 -0.138575  0.557840  0.033579  0.005336  0.407172  0.020884 -6.029751  0.350661
 0.404299 -0.268053 -0.434388  0.243586 -0.000810 -0.362845  0.518954  0.510990  0.000100 -0.363557  0.694524 -0.327808 -0.013453  0.893295 -0.135090 -0.929356  1.088734
 1.101545  0.401249  0.352469 -0.657157  0.003251  0.133450 -0.172653 -0.601147 -0.001742 -0.480975 -0.230702  0.068251  0.001457  0.131822 -0.164525  0.100000  0.100000
 3.016564 -0.014862 -0.048298  0.128378  0.000100  0.020299 -0.021301 -0.002978  0.000100 -0.610381 -0.258290  0.037726  0.000100  0.000556  0.060791  0.100000  0.100000
 6.931811 -0.005259  0.006860  0.054580  0.000000 -0.002513  0.000511 -0.046334  0.000000 -0.492181 -0.149916  0.024040  0.000000  0.000031 -0.029516  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  GeCl4, GeO, GeH4, GeF4, GeO2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.32 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Ge  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.070000  0.000000  2.807700  0.000000  0.615596
 0.110740 -0.656438  8.342740 -0.400605 -0.037876
 0.322428 -0.974595 -0.765268 -0.762507 -0.017243
 1.419172  0.601635 -0.018707  0.102041  0.009918
 3.751626 -0.081331  0.000000  0.009035  0.000000

# average deviation of 5 lowest BSE exc. energies of  GeCl4, GeO, GeH4, GeF4, GeO2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.28 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Ge  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 4 2 2 1
 0.110740 -0.656438  0.515977 -0.400605  0.141757  0.700471
 0.322428 -0.974595 -0.048815 -0.762507 -0.000435  0.842686
 1.419172  0.601635 -0.013029  0.102041  0.001008  0.063634
 3.751626 -0.081331  0.000000  0.009035  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Ge  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 3 3 2
  0.1107400000 -0.6564380000 -1.7629100000  0.1049670000 -0.4006050000 -1.4619070000  1.5376940000  0.4739340000  0.1226140000
  0.1889590000  0.0000000000  0.0000000000  4.5986150000  0.0000000000  0.0000000000 -3.2726340000  0.0000000000  0.0200920000
  0.3224280000 -0.9745950000  1.7701420000  0.0009200000 -0.7625070000  1.4597390000  0.8379530000  1.3866430000  0.0141690000
  1.4191720000  0.6016350000 -0.8335720000  0.0021000000  0.1020410000 -0.1844540000  0.1077640000  0.1123190000 -0.0008950000
  3.7516260000 -0.0813310000  0.1317180000 -0.0015970000  0.0090350000 -0.0281780000 -0.0053440000 -0.0168180000  0.0010000000

# average deviation of 5 lowest BSE exc. energies of  GeCl4, GeO, GeH4, GeF4, GeO2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Ge  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 3 3 2 1
 0.110740 -0.656438 -1.762910  0.104967 -0.400605 -1.461907  1.537694  0.473934  0.122614  1.607350
 0.188959  0.000000  0.000000  4.598615  0.000000  0.000000 -3.272634  0.000000  0.020092 27.186238
 0.322428 -0.974595  1.770142  0.000920 -0.762507  1.459739  0.837953  1.386643  0.014169 146.649118
 1.419172  0.601635 -0.833572  0.002100  0.102041 -0.184454  0.107764  0.112319 -0.000895 16.953358
 3.751626 -0.081331  0.131718 -0.001597  0.009035 -0.028178 -0.005344 -0.016818  0.001000  0.100000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Ge  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0826190000 -0.5066320000 -0.8617630000  0.0262590000  0.0839150000 -0.2514390000 -0.9669730000  0.0331850000  1.1000000000  0.2371100000  0.9713960000  0.6965480000  0.0953570000 -0.0566110000
  0.1538420000  0.0000000000  0.0000000000  0.0000000000 -4.0388440000  0.0000000000  0.0000000000  0.0000000000 -0.7609540000  0.0000000000  0.0000000000 -1.8519080000  0.0000000000162.5516900000
  0.2864640000 -0.7180380000  0.4385730000  0.5389610000  0.1501190000 -0.9644960000  0.2519930000 -0.0227590000  0.7180340000  0.9523710000 -0.2299740000  0.2627860000  0.9051500000  5.3360680000
  1.5991510000  0.4575380000 -0.2439360000  0.8247800000  0.0132350000  0.0766430000  0.0110470000  0.1514950000  0.1000000000  0.1686030000 -0.0542080000 -0.0043450000  0.3545490000 -2.5857230000
  2.7563480000 -0.1356630000  0.0742580000 -0.1690230000  0.0072960000  0.0255340000 -0.0366030000 -0.9876390000  0.1639730000 -0.0913350000  0.0237340000  0.0109610000 -0.2142570000  0.4819660000

# average deviation of 5 lowest BSE exc. energies of  GeCl4, GeO, GeH4, GeF4, GeO2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.13 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Ge  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.082619 -0.506632 -0.861763  0.026259  0.083915 -0.251439 -0.966973  0.033185  1.100000  0.237110  0.971396  0.696548  0.095357 -0.056611  2.718034
 0.153842  0.000000  0.000000  0.000000 -4.038844  0.000000  0.000000  0.000000 -0.760954  0.000000  0.000000 -1.851908  0.000000 162.551690 126.417734
 0.286464 -0.718038  0.438573  0.538961  0.150119 -0.964496  0.251993 -0.022759  0.718034  0.952371 -0.229974  0.262786  0.905150  5.336068 44.742853
 1.599151  0.457538 -0.243936  0.824780  0.013235  0.076643  0.011047  0.151495  0.100000  0.168603 -0.054208 -0.004345  0.354549 -2.585723  0.478146
 2.756348 -0.135663  0.074258 -0.169023  0.007296  0.025534 -0.036603 -0.987639  0.163973 -0.091335  0.023734  0.010961 -0.214257  0.481966  0.100000

# average deviation of 5 lowest BSE exc. energies of  AsH3, As4, AsCl3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.34 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
As  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 4 2 2
 0.097982 -0.209729  0.496854 -0.182958  0.865328
 0.234711 -0.705420  2.447463 -0.425177 -0.113303
 0.889293 -0.687765 -0.414187 -0.362620  0.013439
 1.098624  0.855667  0.173184  0.312803  0.009989

# average deviation of 5 lowest BSE exc. energies of  AsH3, As4, AsCl3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.23 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
As  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 4 2 2 1
 0.097982 -0.209729 -0.598971 -0.182958  3.097626  0.643206
 0.234711 -0.705420  0.752110 -0.425177 -1.055934  0.381653
 0.889293 -0.687765 -0.041863 -0.362620  0.222186  0.063393
 1.098624  0.855667  0.000000  0.312803  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
As  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 3 3 2
  0.0979820000 -0.2097290000  1.4392060000  0.5005850000 -0.1829580000 -1.4859770000 -0.2017950000  0.0394130000  1.5382590000
  0.1516490000  0.0000000000  0.0000000000  0.8125050000  0.0000000000  0.0000000000  0.1073550000  0.0000000000 -0.8857590000
  0.2347110000 -0.7054200000 -2.0165880000 -0.6312740000 -0.4251770000  0.9350570000  0.1011180000  0.9885980000  0.7803430000
  0.8892930000 -0.6877650000 -0.6273160000  0.1090000000 -0.3626200000  0.2165050000  0.0372200000  0.2237870000  0.0631510000
  1.0986240000  0.8556670000 -0.5573020000  0.0000000000  0.3128030000 -0.2381680000  0.0000000000 -0.1023720000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  AsH3, As4, AsCl3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.16 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
As  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 3 3 2 1
 0.097982 -0.209729  1.439206  0.500585 -0.182958 -1.485977 -0.201795  0.039413  1.538259  0.382321
 0.151649  0.000000  0.000000  0.812505  0.000000  0.000000  0.107355  0.000000 -0.885759  0.413126
 0.234711 -0.705420 -2.016588 -0.631274 -0.425177  0.935057  0.101118  0.988598  0.780343  0.200858
 0.889293 -0.687765 -0.627316  0.109000 -0.362620  0.216505  0.037220  0.223787  0.063151  0.093592
 1.098624  0.855667 -0.557302  0.000000  0.312803 -0.238168  0.000000 -0.102372  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
As  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0847410000  0.5508700000 -0.8310920000  0.0165340000 -0.2607690000 -0.5995730000 -0.7962680000  0.0586860000 -0.1704920000  0.1670720000  0.5487300000  2.0342380000 -0.0074360000  0.4819660000
  0.1458120000  0.0000000000  0.0000000000  0.0000000000  0.2491550000  0.0000000000  0.0000000000  0.0000000000  0.2979110000  0.0000000000  0.0000000000 -1.7502430000  0.0000000000  0.0871160000
  0.2508940000 -0.3996610000 -0.2982240000  0.6900150000 -0.2295000000 -0.4968970000  0.2919990000 -0.5394450000  0.1039980000  0.9306670000  0.1862830000  0.1138580000  0.7072700000  0.1033320000
  0.9391180000 -0.4173580000 -0.3307000000 -0.7213480000  0.0908160000 -0.4657120000  0.3864170000 -0.2293760000  0.1000000000  0.2812850000 -0.6867580000 -0.1054030000  0.6006000000  0.1000000000
  1.1033360000  0.6021840000  0.3331460000 -0.0571200000  0.1000000000  0.4203770000 -0.3624570000 -0.8080480000  0.1000000000 -0.1637830000  0.4388140000  0.1000000000 -0.3728190000  0.1000000000

# average deviation of 5 lowest BSE exc. energies of  AsH3, As4, AsCl3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
As  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.084741  0.550870 -0.831092  0.016534 -0.260769 -0.599573 -0.796268  0.058686 -0.170492  0.167072  0.548730  2.034238 -0.007436  0.481966  0.445825
 0.145812  0.000000  0.000000  0.000000  0.249155  0.000000  0.000000  0.000000  0.297911  0.000000  0.000000 -1.750243  0.000000  0.087116  1.254241
 0.250894 -0.399661 -0.298224  0.690015 -0.229500 -0.496897  0.291999 -0.539445  0.103998  0.930667  0.186283  0.113858  0.707270  0.103332  0.400575
 0.939118 -0.417358 -0.330700 -0.721348  0.090816 -0.465712  0.386417 -0.229376  0.100000  0.281285 -0.686758 -0.105403  0.600600  0.100000  0.100000
 1.103336  0.602184  0.333146 -0.057120  0.100000  0.420377 -0.362457 -0.808048  0.100000 -0.163783  0.438814  0.100000 -0.372819  0.100000  0.100000

# average deviation of 5 lowest BSE exc. energies of  SeO2H2, Se6, SeO2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.21 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Se  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.107173 -0.299101 -0.737133 -0.381187  3.110933
 0.180000  0.000000  2.924920  0.000000  0.700419
 0.303575 -1.057800 -1.445593 -0.653355 -0.531420
 1.029752 -0.177617  0.105073 -0.349361 -0.072104
 1.465689  0.522315  0.110978  0.302629  0.099390

# average deviation of 5 lowest BSE exc. energies of  SeO2H2, Se6, SeO2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.21 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Se  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 5 2 2 1
 0.107173 -0.299101 -1.127883 -0.381187  0.196303  0.551074
 0.180000  0.000000  0.841125  0.000000 -0.115654  2.436643
 0.303575 -1.057800  0.065784 -0.653355 -0.002116 -0.005133
 1.029752 -0.177617  0.211447 -0.349361 -0.000068  0.040517
 1.465689  0.522315  0.120042  0.302629  0.003029  0.127313

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Se  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 3 3 2
  0.0911270000 -0.6177610000  0.7649420000 -0.2470370000 -0.9228800000  0.3458670000 -0.4205860000 -0.1291110000  0.3900060000
  0.1500000000  0.0000000000  0.0000000000  0.1049080000  0.0000000000  0.0000000000  0.3246830000  0.0000000000 -0.0915860000
  0.2777310000 -0.2872440000 -0.4127320000  0.1058230000 -0.2900460000 -0.3373350000  0.1292230000 -0.7626000000  0.0287810000
  1.0795600000 -0.4999200000 -0.2548290000  0.0524230000 -0.1954010000 -0.6391820000 -0.0379670000 -0.5179600000  0.0006040000
  1.2430620000  0.5347350000  0.4237670000  0.0936830000  0.1612000000  0.5983540000  0.1003510000  0.3653610000  0.0008890000

# average deviation of 5 lowest BSE exc. energies of  SeO2H2, Se6, SeO2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.12 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Se  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 3 3 2 1
 0.091127 -0.617761  0.764942 -0.247037 -0.922880  0.345867 -0.420586 -0.129111  0.390006 -0.069634
 0.150000  0.000000  0.000000  0.104908  0.000000  0.000000  0.324683  0.000000 -0.091586  0.253441
 0.277731 -0.287244 -0.412732  0.105823 -0.290046 -0.337335  0.129223 -0.762600  0.028781  0.711766
 1.079560 -0.499920 -0.254829  0.052423 -0.195401 -0.639182 -0.037967 -0.517960  0.000604  0.156870
 1.243062  0.534735  0.423767  0.093683  0.161200  0.598354  0.100351  0.365361  0.000889  0.073998

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Se  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0911270000 -0.6177610000  0.7649420000  0.1550770000 -0.2288870000 -0.9228800000  0.3458670000 -0.1655410000 -1.5826360000 -0.1291110000  0.5111460000  0.3821980000 -0.0626140000 -0.1876790000
  0.1500000000  0.0000000000  0.0000000000  0.0000000000  0.1511010000  0.0000000000  0.0000000000  0.0000000000  1.8538620000  0.0000000000  0.0000000000 -0.4966460000  0.0000000000  0.0063780000
  0.2777310000 -0.2872440000 -0.4127320000  0.4272130000  0.1473360000 -0.2900460000 -0.3373350000  0.8891470000  0.0916240000 -0.7626000000  0.4963630000  0.1000560000  0.5536020000  0.0016770000
  1.0795600000 -0.4999200000 -0.2548290000 -0.8169160000 -0.1148790000 -0.1954010000 -0.6391820000 -0.3831210000  0.1218300000 -0.5179600000 -0.5597710000  0.0392440000  0.6847580000  0.0009920000
  1.2430620000  0.5347350000  0.4237670000 -0.3550880000  0.0098300000  0.1612000000  0.5983540000  0.1877000000  0.1050060000  0.3653610000  0.4230950000 -0.0174980000 -0.4697990000 -0.0036350000

# average deviation of 5 lowest BSE exc. energies of  SeO2H2, Se6, SeO2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.02 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Se  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.091127 -0.617761  0.764942  0.155077 -0.228887 -0.922880  0.345867 -0.165541 -1.582636 -0.129111  0.511146  0.382198 -0.062614 -0.187679 -0.028898
 0.150000  0.000000  0.000000  0.000000  0.151101  0.000000  0.000000  0.000000  1.853862  0.000000  0.000000 -0.496646  0.000000  0.006378  0.420279
 0.277731 -0.287244 -0.412732  0.427213  0.147336 -0.290046 -0.337335  0.889147  0.091624 -0.762600  0.496363  0.100056  0.553602  0.001677  1.076622
 1.079560 -0.499920 -0.254829 -0.816916 -0.114879 -0.195401 -0.639182 -0.383121  0.121830 -0.517960 -0.559771  0.039244  0.684758  0.000992  0.246165
 1.243062  0.534735  0.423767 -0.355088  0.009830  0.161200  0.598354  0.187700  0.105006  0.365361  0.423095 -0.017498 -0.469799 -0.003635  0.082422

# average deviation of 5 lowest BSE exc. energies of  BrCl, HCBr3, HBr, Br2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.47 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Br  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 4 2 2
 0.115887 -0.358131  1.429385 -0.708523 -0.145490
 0.337589 -1.701043  3.878306 -1.220408  0.012448
 0.995743 -0.178220 -0.761695 -0.559270 -0.004279
 1.737393  0.698849  0.000000  0.408222  0.000000

# average deviation of 5 lowest BSE exc. energies of  BrCl, HCBr3, HBr, Br2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.27 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Br  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 4 2 2 1
 0.115887 -0.358131 -2.719131 -0.708523  0.890302  0.147596
 0.337589 -1.701043  0.094134 -1.220408 -0.013222  0.946573
 0.995743 -0.178220 -0.085661 -0.559270  0.002459  0.098849
 1.737393  0.698849  0.099745  0.408222  0.000996  0.100020

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Br  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 3 3 2
  0.1158870000 -0.3581310000  1.9463450000  0.7186270000 -0.7085230000  3.7703110000 -0.3090370000 -0.5925070000  0.7500770000
  0.1977930000  0.0000000000  0.0000000000  9.3166320000  0.0000000000  0.0000000000 -0.2690120000  0.0000000000 -0.0017090000
  0.3375890000 -1.7010430000 -2.1977170000 -8.5466300000 -1.2204080000 -0.9963840000 -1.2595240000 -2.8912350000  0.0905580000
  0.9957430000 -0.1782200000  0.1211240000  0.9344650000 -0.5592700000 -0.0286820000  4.4386820000 -2.3548790000  0.0055920000
  1.7373930000  0.6988490000 -0.0278300000 -0.2856870000  0.4082220000  0.1042000000 -0.4852340000  0.7353560000  0.0014600000

# average deviation of 5 lowest BSE exc. energies of  BrCl, HCBr3, HBr, Br2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Br  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 3 3 2 1
 0.115887 -0.358131  1.946345  0.718627 -0.708523  3.770311 -0.309037 -0.592507  0.750077  0.195185
 0.197793  0.000000  0.000000  9.316632  0.000000  0.000000 -0.269012  0.000000 -0.001709  0.000069
 0.337589 -1.701043 -2.197717 -8.546630 -1.220408 -0.996384 -1.259524 -2.891235  0.090558  0.001454
 0.995743 -0.178220  0.121124  0.934465 -0.559270 -0.028682  4.438682 -2.354879  0.005592 -0.007679
 1.737393  0.698849 -0.027830 -0.285687  0.408222  0.104200 -0.485234  0.735356  0.001460 -0.002096

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Br  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.1090570000 -0.8486910000  0.4750140000  0.2322470000 -0.4795520000 -0.9119480000  0.4018140000  0.0286270000  0.2310390000 -0.0858700000  0.9681800000 -1.1197100000  0.0855290000  0.1171010000
  0.1926420000  0.0000000000  0.0000000000  0.0000000000  0.6847640000  0.0000000000  0.0000000000  0.0000000000  9.3360680000  0.0000000000  0.0000000000  1.6772140000  0.0000000000  0.0809100000
  0.3402880000 -0.1760230000 -0.6208110000  0.6477000000 -0.6526100000 -0.2611590000 -0.4130160000 -0.2315770000 -2.5599820000 -0.7591890000  0.0835030000  0.3432430000  0.5628310000 -0.0126550000
  1.2652480000 -0.3659740000 -0.2934890000 -0.7095830000  0.1161920000 -0.2355980000 -0.5955750000 -0.5642940000  0.2463910000 -0.5281890000 -0.1492830000  0.4540370000  0.6807780000 -0.0139890000
  1.4768870000  0.3388260000  0.5502910000  0.1517810000  0.1519230000  0.2112840000  0.5596920000 -0.7919120000  0.5802670000  0.3705050000  0.1826750000  0.1636470000 -0.4609200000  0.0010000000

# average deviation of 5 lowest BSE exc. energies of  BrCl, HCBr3, HBr, Br2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.16 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Br  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.109057 -0.848691  0.475014  0.232247 -0.479552 -0.911948  0.401814  0.028627  0.231039 -0.085870  0.968180 -1.119710  0.085529  0.117101  4.864556
 0.192642  0.000000  0.000000  0.000000  0.684764  0.000000  0.000000  0.000000  9.336068  0.000000  0.000000  1.677214  0.000000  0.080910  6.679724
 0.340288 -0.176023 -0.620811  0.647700 -0.652610 -0.261159 -0.413016 -0.231577 -2.559982 -0.759189  0.083503  0.343243  0.562831 -0.012655 -0.834663
 1.265248 -0.365974 -0.293489 -0.709583  0.116192 -0.235598 -0.595575 -0.564294  0.246391 -0.528189 -0.149283  0.454037  0.680778 -0.013989  0.508934
 1.476887  0.338826  0.550291  0.151781  0.151923  0.211284  0.559692 -0.791912  0.580267  0.370505  0.182675  0.163647 -0.460920  0.001000  0.158865

# average deviation of 5 lowest BSE exc. energies of  Kr4, Kr5, Kr6 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 1.43 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Kr  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 5 2 2
 0.108550 -0.206171  0.384673 -0.408971  0.834598
 0.188632  0.000000 -0.425830  0.000000 -0.740068
 0.327796 -1.439837  0.171324 -0.909538  0.292154
 1.005533 -0.533586 -0.028133 -0.573409 -0.022890
 1.784436  0.810838  0.000000  0.348552  0.000000

# average deviation of 5 lowest BSE exc. energies of  Kr5, Kr6, Kr4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.01 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Kr  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 5 2 2 1
 0.060000  0.000000  0.112574  0.000000  0.333817  1.197295
 0.108550 -0.206171 -0.055804 -0.408971  1.722280 -0.348128
 0.327796 -1.439837 -0.004044 -0.909538 -1.264657  0.329249
 1.005533 -0.533586 -0.000004 -0.573409 -0.129034  0.060598
 1.784436  0.810838  0.000000  0.348552  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Kr  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 3 3 2
  0.0600000000  0.0000000000  0.0000000000  0.1976480000  0.0000000000  0.0000000000  0.3375450000  0.0000000000  1.7779150000
  0.1085500000 -0.2061710000  1.9618220000 -0.0561190000 -0.4089710000  1.4570800000 -0.2575190000  1.6745780000 -1.4964610000
  0.3277960000 -1.4398370000 -2.9269280000  0.0036100000 -0.9095380000 -0.7865430000 -0.0003090000 -1.2032090000 -0.2568160000
  1.0055330000 -0.5335860000  0.8495880000  0.0003180000 -0.5734090000 -0.0635960000  0.0000910000 -0.3793790000  0.1004130000
  1.7844360000  0.8108380000 -0.3295000000  0.0000000000  0.3485520000 -0.0186770000  0.0000000000 -0.5777700000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Kr5, Kr6, Kr4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.01 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Kr  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 3 3 2 1
 0.060000  0.000000  0.000000  0.197648  0.000000  0.000000  0.337545  0.000000  1.777915 -1.374506
 0.108550 -0.206171  1.961822 -0.056119 -0.408971  1.457080 -0.257519  1.674578 -1.496461  0.203866
 0.327796 -1.439837 -2.926928  0.003610 -0.909538 -0.786543 -0.000309 -1.203209 -0.256816  0.090030
 1.005533 -0.533586  0.849588  0.000318 -0.573409 -0.063596  0.000091 -0.379379  0.100413  0.100032
 1.784436  0.810838 -0.329500  0.000000  0.348552 -0.018677  0.000000 -0.577770  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Kr  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0600000000  0.0000000000  0.0000000000  0.0000000000  0.3915450000  0.0000000000  0.0000000000  0.0000000000  1.1273310000  0.0000000000  0.0000000000  0.0300900000  0.0000000000  0.1858290000
  0.1292810000 -0.8469770000 -0.5279090000  0.0625660000 -0.3173430000  0.2989160000  0.9539630000 -0.0056180000 -0.7846640000 -0.0868080000 -0.2386290000  0.3205880000  0.0792000000 -0.0893920000
  0.4196780000 -0.4312050000  0.7320970000  0.3027630000  0.0625490000 -0.3812890000  0.1409920000  0.5510450000  0.0781080000 -0.4801800000  0.7300370000 -0.1479410000  0.9372360000  0.0092390000
  1.6511120000 -0.1398010000  0.1171080000 -0.9314260000  0.0000000000 -0.6177750000  0.1941520000 -0.7363680000  0.0000000000 -0.6629590000 -0.6233190000  0.0000000000  0.3343950000  0.0000000000
  1.8073990000  0.2777570000 -0.4142860000  0.1920050000  0.0000000000  0.6193730000 -0.1799450000 -0.3925310000  0.0000000000  0.5677820000 -0.1468890000  0.0000000000 -0.0591260000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Kr5, Kr6, Kr4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.13 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Kr  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.060000  0.000000  0.000000  0.000000  0.391545  0.000000  0.000000  0.000000  1.127331  0.000000  0.000000  0.030090  0.000000  0.185829  0.154844
 0.129281 -0.846977 -0.527909  0.062566 -0.317343  0.298916  0.953963 -0.005618 -0.784664 -0.086808 -0.238629  0.320588  0.079200 -0.089392 -0.003436
 0.419678 -0.431205  0.732097  0.302763  0.062549 -0.381289  0.140992  0.551045  0.078108 -0.480180  0.730037 -0.147941  0.937236  0.009239 -0.000430
 1.651112 -0.139801  0.117108 -0.931426  0.000000 -0.617775  0.194152 -0.736368  0.000000 -0.662959 -0.623319  0.000000  0.334395  0.000000  0.000000
 1.807399  0.277757 -0.414286  0.192005  0.000000  0.619373 -0.179945 -0.392531  0.000000  0.567782 -0.146889  0.000000 -0.059126  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  RbO, RbH, RbF for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.64 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Rb  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 8 3 2 1
 0.029773  0.025109  0.829792 -1.179017 -0.000551  0.873549  0.470321
 0.048344  0.000000  0.000000  5.046540  0.000000 685.389291  0.460946
 0.078497  0.002468  0.316848  1.212742  0.039956 -32.326632  0.477423
 0.198690 -0.304219 -0.278176  2.654939  0.306717  1.718626  0.421318
 0.483816 -0.827806 -0.296364  0.315033  0.499667  1.316564  0.144844
 1.134628 -0.101895 -0.042230  0.455092  0.211536 -2.599452  0.071141
 2.414406  0.488732  0.125115  0.000000 -0.161484  0.000000  0.000000
 7.107231 -0.062218 -0.013507  0.000000  0.035700  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  RbF, RbH, RbO for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.27 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Rb  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 8 3 2 1
 0.029773  0.025109  0.829792  0.480702 -0.000551  0.162025  1.130085
 0.048344  0.000000  0.000000 -0.204263  0.000000  0.110308 -0.210272
 0.078497  0.002468  0.316848  0.000280  0.039956 -0.002883  0.310139
 0.198690 -0.304219 -0.278176  0.000135  0.306717 -0.005243  0.063774
 0.483816 -0.827806 -0.296364 -0.000085  0.499667 -0.012775  0.078957
 1.134628 -0.101895 -0.042230  0.000000  0.211536  0.000000  0.000000
 2.414406  0.488732  0.125115  0.000000 -0.161484  0.000000  0.000000
 7.107231 -0.062218 -0.013507  0.000000  0.035700  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Rb  aug-DZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 8 4 3 2
  0.0297730000  0.0251090000  0.8297920000  1.7515890000  1.0750290000 -0.0005510000  0.9093740000 -2.8094270000  0.5655700000  0.7453110000
  0.0483440000  0.0000000000  0.0000000000  0.0000000000 -1.6031800000  0.0000000000  0.0000000000 12.6307150000  0.0000000000 -0.0315950000
  0.0784970000  0.0024680000  0.3168480000 -2.8886990000  0.0792650000  0.0399560000  0.2581850000  0.1061950000  0.5730250000  0.0492270000
  0.1986900000 -0.3042190000 -0.2781760000  1.2818270000  0.0978140000  0.3067170000 -0.0906770000  0.1774200000  0.6366980000  0.0171800000
  0.4838160000 -0.8278060000 -0.2963640000 -0.0013640000  0.1000000000  0.4996670000 -0.1861600000 -1.1464590000  0.3474390000 -0.0039810000
  1.1346280000 -0.1018950000 -0.0422300000  0.2391460000  0.0000000000  0.2115360000 -0.0623010000  0.0000000000  0.0927400000  0.0000000000
  2.4144060000  0.4887320000  0.1251150000 -0.2302330000  0.0000000000 -0.1614840000  0.0416870000  0.0000000000 -0.0027810000  0.0000000000
  7.1072310000 -0.0622180000 -0.0135070000  0.0278210000  0.0000000000  0.0357000000 -0.0092990000  0.0000000000 -0.0019370000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Rb  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 8 4 3 2
  0.0200000000  0.0000000000  0.0000000000  0.0000000000 -3.6522580000  0.0000000000  0.0000000000  0.2988850000  0.0000000000  0.1920820000
  0.0297730000  0.0251090000  0.8297920000  1.7515890000  0.4424310000 -0.0005510000  0.9093740000 -0.2939530000  0.5655700000 -0.0485070000
  0.0784970000  0.0024680000  0.3168480000 -2.8886990000  0.0731630000  0.0399560000  0.2581850000  0.0038650000  0.5730250000  0.0293700000
  0.1986900000 -0.3042190000 -0.2781760000  1.2818270000  0.0750550000  0.3067170000 -0.0906770000 -0.0117710000  0.6366980000 -0.0016250000
  0.4838160000 -0.8278060000 -0.2963640000 -0.0013640000  0.0956770000  0.4996670000 -0.1861600000  0.0024790000  0.3474390000  0.0036000000
  1.1346280000 -0.1018950000 -0.0422300000  0.2391460000  0.0982520000  0.2115360000 -0.0623010000  0.0005220000  0.0927400000  0.0004050000
  2.4144060000  0.4887320000  0.1251150000 -0.2302330000  0.0000000000 -0.1614840000  0.0416870000  0.0000000000 -0.0027810000  0.0000000000
  7.1072310000 -0.0622180000 -0.0135070000  0.0278210000  0.0000000000  0.0357000000 -0.0092990000  0.0000000000 -0.0019370000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  RbF, RbH, RbO for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.36 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Rb  aug-DZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 8 4 3 2 1
 0.029773  0.025109  0.829792  1.751589  1.075029 -0.000551  0.909374 -2.809427  0.565570  0.745311 -0.128952
 0.048344  0.000000  0.000000  0.000000 -1.603180  0.000000  0.000000 12.630715  0.000000 -0.031595  0.078732
 0.078497  0.002468  0.316848 -2.888699  0.079265  0.039956  0.258185  0.106195  0.573025  0.049227  0.127345
 0.198690 -0.304219 -0.278176  1.281827  0.097814  0.306717 -0.090677  0.177420  0.636698  0.017180  1.100000
 0.483816 -0.827806 -0.296364 -0.001364  0.100000  0.499667 -0.186160 -1.146459  0.347439 -0.003981  0.073870
 1.134628 -0.101895 -0.042230  0.239146  0.000000  0.211536 -0.062301  0.000000  0.092740  0.000000  0.000000
 2.414406  0.488732  0.125115 -0.230233  0.000000 -0.161484  0.041687  0.000000 -0.002781  0.000000  0.000000
 7.107231 -0.062218 -0.013507  0.027821  0.000000  0.035700 -0.009299  0.000000 -0.001937  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  RbF, RbH, RbO for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.22 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Rb  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 8 4 3 2 1
 0.020000  0.000000  0.000000  0.000000 -3.652258  0.000000  0.000000  0.298885  0.000000  0.192082 -0.118823
 0.029773  0.025109  0.829792  1.751589  0.442431 -0.000551  0.909374 -0.293953  0.565570 -0.048507 -0.179480
 0.078497  0.002468  0.316848 -2.888699  0.073163  0.039956  0.258185  0.003865  0.573025  0.029370  0.807920
 0.198690 -0.304219 -0.278176  1.281827  0.075055  0.306717 -0.090677 -0.011771  0.636698 -0.001625  2.487459
 0.483816 -0.827806 -0.296364 -0.001364  0.095677  0.499667 -0.186160  0.002479  0.347439  0.003600 -0.050757
 1.134628 -0.101895 -0.042230  0.239146  0.098252  0.211536 -0.062301  0.000522  0.092740  0.000405  0.100001
 2.414406  0.488732  0.125115 -0.230233  0.000000 -0.161484  0.041687  0.000000 -0.002781  0.000000  0.000000
 7.107231 -0.062218 -0.013507  0.027821  0.000000  0.035700 -0.009299  0.000000 -0.001937  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
Rb  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 8 5 4 3
  0.0190000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.2600160000  0.0000000000  0.0000000000  0.0000000000  0.3491220000  0.0000000000  0.0000000000  0.2407740000
  0.0298240000  0.4008240000  0.6110360000  0.6717360000  0.1009230000 -0.1619610000 -0.3255520000  0.6207160000 -0.0904580000 -0.1361470000  0.0148640000  0.5059390000 -0.0279230000
  0.0469610000  0.1717490000  0.6682710000 -0.7061010000  0.0059600000 -0.1708320000 -0.2684570000  0.6399400000 -0.0343430000  0.1978400000  0.7099810000  0.4889780000  0.0276170000
  0.1857430000 -0.2938160000  0.1035360000 -0.0768310000  0.7273960000  0.0650220000  0.3531270000  0.3231590000  0.2018600000 -0.0054150000  0.6214380000 -0.2988290000 -0.0017820000
  0.4879500000 -0.7521790000  0.2780620000  0.2063750000  0.0536700000 -0.0555870000  0.7577930000  0.2558210000 -0.4864530000 -0.0187190000  0.2972750000 -0.6280080000 -0.0043370000
  1.2687990000 -0.0569800000  0.0660860000  0.0195880000  0.1276000000  0.0000000000  0.2608230000  0.1377030000  0.8230970000  0.0000000000  0.1285210000  0.0705950000  0.0000000000
  2.4237840000  0.3898140000 -0.2931220000 -0.0362160000  0.6007760000  0.0000000000 -0.2291660000 -0.1249790000 -0.1883780000  0.0000000000 -0.0626920000 -0.1123110000  0.0000000000
  6.9012170000 -0.0503980000  0.0415080000  0.0017000000  0.2838670000  0.0000000000  0.0495110000  0.0270290000  0.0167120000  0.0000000000  0.0264660000  0.0603040000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  RbF, RbH, RbO for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.22 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
Rb  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 8 5 4 3 1
 0.019000  0.000000  0.000000  0.000000  0.000000  0.260016  0.000000  0.000000  0.000000  0.349122  0.000000  0.000000  0.240774 -1.640695
 0.029824  0.400824  0.611036  0.671736  0.100923 -0.161961 -0.325552  0.620716 -0.090458 -0.136147  0.014864  0.505939 -0.027923  0.637748
 0.046961  0.171749  0.668271 -0.706101  0.005960 -0.170832 -0.268457  0.639940 -0.034343  0.197840  0.709981  0.488978  0.027617  0.102149
 0.185743 -0.293816  0.103536 -0.076831  0.727396  0.065022  0.353127  0.323159  0.201860 -0.005415  0.621438 -0.298829 -0.001782 -0.029118
 0.487950 -0.752179  0.278062  0.206375  0.053670 -0.055587  0.757793  0.255821 -0.486453 -0.018719  0.297275 -0.628008 -0.004337  0.079446
 1.268799 -0.056980  0.066086  0.019588  0.127600  0.000000  0.260823  0.137703  0.823097  0.000000  0.128521  0.070595  0.000000  0.000000
 2.423784  0.389814 -0.293122 -0.036216  0.600776  0.000000 -0.229166 -0.124979 -0.188378  0.000000 -0.062692 -0.112311  0.000000  0.000000
 6.901217 -0.050398  0.041508  0.001700  0.283867  0.000000  0.049511  0.027029  0.016712  0.000000  0.026466  0.060304  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  SrO, SrH2, SrS, SrF2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 1.12 eV
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
Sr  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 7 3 2
 0.050841  0.007136  0.825601  4.904654  0.001214  3.042896
 0.103728  0.000000  0.000000  0.101418  0.000000  0.100002
 0.211628  0.250908 -0.073959  0.100000  0.267636  0.100000
 0.532450  0.904733 -0.431882  0.100000  0.555386 -0.175079
 1.283100  0.167836 -0.041158  0.096820  0.260320  0.099995
 2.536777 -0.571247  0.158929  0.000000 -0.195822  0.000000
 7.290112  0.069364 -0.016183  0.000000  0.035659  0.000000

# average deviation of 5 lowest BSE exc. energies of  SrH2, SrF2, SrO, SrS for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.37 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Sr  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 7 3 2 1
 0.050841  0.007136  0.825601  0.335106  0.001214  0.258612  0.693647
 0.103728  0.000000  0.000000  2.297260  0.000000 -0.051179  0.221311
 0.211628  0.250908 -0.073959 -0.094042  0.267636  0.001323  0.104124
 0.532450  0.904733 -0.431882  0.020834  0.555386 -0.021137  0.093604
 1.283100  0.167836 -0.041158  0.000000  0.260320  0.000000  0.000000
 2.536777 -0.571247  0.158929  0.000000 -0.195822  0.000000  0.000000
 7.290112  0.069364 -0.016183  0.000000  0.035659  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  SrH2, SrF2, SrO, SrS for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.29 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Sr  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 8 3 2 1
 0.030000  0.000000  0.000000  0.684209  0.000000  1.508766  0.454591
 0.050841  0.007136  0.825601 -0.712684  0.001214  1.317500  0.229674
 0.103728  0.000000  0.000000 -0.040895  0.000000 -0.090204  0.400294
 0.211628  0.250908 -0.073959 -0.008438  0.267636 -0.101463  0.112422
 0.532450  0.904733 -0.431882 -0.004941  0.555386 -0.203473  0.110329
 1.283100  0.167836 -0.041158  0.000000  0.260320  0.000000  0.000000
 2.536777 -0.571247  0.158929  0.000000 -0.195822  0.000000  0.000000
 7.290112  0.069364 -0.016183  0.000000  0.035659  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Sr  aug-DZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 7 4 3 2
  0.0508410000  0.0071360000  0.8256010000 -2.6403020000 -0.7475210000  0.0012140000 -0.5016860000 -0.8321280000  0.1574450000  1.1018330000
  0.1037280000  0.0000000000  0.0000000000  0.0000000000  0.6329380000  0.0000000000  0.0000000000  1.9009750000  0.0000000000  0.1937990000
  0.2116280000  0.2509080000 -0.0739590000  1.1452920000 -0.1902760000  0.2676360000  0.0528020000  0.0761080000  0.2781550000  0.1620260000
  0.5324500000  0.9047330000 -0.4318820000 -0.0690760000  0.0495190000  0.5553860000  0.2673300000 -0.0635270000  0.1818250000 -0.0557280000
  1.2831000000  0.1678360000 -0.0411580000 -0.2303090000  0.0000000000  0.2603200000  0.1014790000  0.0000000000  0.0666900000  0.0000000000
  2.5367770000 -0.5712470000  0.1589290000 -0.6924040000  0.0000000000 -0.1958220000 -0.0768030000  0.0000000000 -0.0101090000  0.0000000000
  7.2901120000  0.0693640000 -0.0161830000 -0.1394670000  0.0000000000  0.0356590000  0.0139210000  0.0000000000 -0.0000910000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Sr  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 8 4 3 2
  0.0300000000  0.0000000000  0.0000000000  0.0000000000  0.7152290000  0.0000000000  0.0000000000  2.2831060000  0.0000000000  1.0328240000
  0.0508410000  0.0071360000  0.8256010000 -2.6403020000 -0.4053630000  0.0012140000 -0.5016860000 -0.0772120000  0.1574450000 -0.1727920000
  0.1037280000  0.0000000000  0.0000000000  0.0000000000  0.0823760000  0.0000000000  0.0000000000  0.5596880000  0.0000000000  0.4056290000
  0.2116280000  0.2509080000 -0.0739590000  1.1452920000 -0.0927670000  0.2676360000  0.0528020000 -0.1260770000  0.2781550000  0.0387300000
  0.5324500000  0.9047330000 -0.4318820000 -0.0690760000  0.0339780000  0.5553860000  0.2673300000 -0.0740180000  0.1818250000 -0.0099570000
  1.2831000000  0.1678360000 -0.0411580000 -0.2303090000  0.0000000000  0.2603200000  0.1014790000  0.0000000000  0.0666900000  0.0000000000
  2.5367770000 -0.5712470000  0.1589290000 -0.6924040000  0.0000000000 -0.1958220000 -0.0768030000  0.0000000000 -0.0101090000  0.0000000000
  7.2901120000  0.0693640000 -0.0161830000 -0.1394670000  0.0000000000  0.0356590000  0.0139210000  0.0000000000 -0.0000910000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  SrH2, SrF2, SrO, SrS for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.33 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Sr  aug-DZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 7 4 3 2 1
 0.050841  0.007136  0.825601 -2.640302 -0.747521  0.001214 -0.501686 -0.832128  0.157445  1.101833 -0.011815
 0.103728  0.000000  0.000000  0.000000  0.632938  0.000000  0.000000  1.900975  0.000000  0.193799  0.159013
 0.211628  0.250908 -0.073959  1.145292 -0.190276  0.267636  0.052802  0.076108  0.278155  0.162026  0.261021
 0.532450  0.904733 -0.431882 -0.069076  0.049519  0.555386  0.267330 -0.063527  0.181825 -0.055728  0.099475
 1.283100  0.167836 -0.041158 -0.230309  0.000000  0.260320  0.101479  0.000000  0.066690  0.000000  0.000000
 2.536777 -0.571247  0.158929 -0.692404  0.000000 -0.195822 -0.076803  0.000000 -0.010109  0.000000  0.000000
 7.290112  0.069364 -0.016183 -0.139467  0.000000  0.035659  0.013921  0.000000 -0.000091  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  SrH2, SrF2, SrO, SrS for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Sr  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 8 4 3 2 1
 0.030000  0.000000  0.000000  0.000000  0.715229  0.000000  0.000000  2.283106  0.000000  1.032824 -0.060980
 0.050841  0.007136  0.825601 -2.640302 -0.405363  0.001214 -0.501686 -0.077212  0.157445 -0.172792  0.061172
 0.103728  0.000000  0.000000  0.000000  0.082376  0.000000  0.000000  0.559688  0.000000  0.405629  0.360887
 0.211628  0.250908 -0.073959  1.145292 -0.092767  0.267636  0.052802 -0.126077  0.278155  0.038730  0.332710
 0.532450  0.904733 -0.431882 -0.069076  0.033978  0.555386  0.267330 -0.074018  0.181825 -0.009957  0.105859
 1.283100  0.167836 -0.041158 -0.230309  0.000000  0.260320  0.101479  0.000000  0.066690  0.000000  0.000000
 2.536777 -0.571247  0.158929 -0.692404  0.000000 -0.195822 -0.076803  0.000000 -0.010109  0.000000  0.000000
 7.290112  0.069364 -0.016183 -0.139467  0.000000  0.035659  0.013921  0.000000 -0.000091  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
Sr  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 8 5 4 3
  0.0250000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  4.0111850000  0.0000000000  0.0000000000  0.0000000000  4.0927870000  0.0000000000  0.0000000000  1.9145210000
  0.0423660000  0.6405000000  0.6233540000 -0.4386010000  0.0803480000 -3.6372130000  0.5283140000 -0.7844620000  0.2896580000 -1.6289280000 -0.7034540000  0.2963270000  0.1545030000
  0.0792100000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  1.0622730000  0.0000000000  0.0000000000  0.0000000000  1.8027950000  0.0000000000  0.0000000000  0.7206070000
  0.1480980000  0.4557230000  0.0450990000  0.8082240000  0.3384880000 -0.3053740000  0.3431580000 -0.1435770000 -0.7263530000  0.0536330000 -0.3388740000  0.6569320000  0.3884990000
  0.4020490000  0.2343270000 -0.6095010000 -0.3859220000  0.5044760000  0.1037400000  0.5675400000  0.4947060000  0.4963180000 -0.3587950000  0.5948450000  0.6365510000  0.1653630000
  1.0361350000  0.3332310000 -0.3293930000 -0.0567980000  0.1175260000  0.0665580000  0.4841340000  0.3205550000 -0.3767630000  0.0407400000  0.1900270000  0.2740560000  0.0997560000
  2.1562390000 -0.4643430000  0.3594750000 -0.0470140000  0.7788720000  0.0000000000 -0.2149750000 -0.1279800000  0.0145720000  0.0000000000 -0.0191040000 -0.0180200000  0.0000000000
 14.4891610000  0.0225880000 -0.0134870000  0.0055430000 -0.0634060000  0.0000000000  0.0206500000  0.0117380000  0.0038690000  0.0000000000 -0.0012420000  0.0011440000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  SrH2, SrF2, SrO, SrS for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.14 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
Sr  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 8 5 4 3 1
 0.025000  0.000000  0.000000  0.000000  0.000000  4.011185  0.000000  0.000000  0.000000  4.092787  0.000000  0.000000  1.914521 -0.104097
 0.042366  0.640500  0.623354 -0.438601  0.080348 -3.637213  0.528314 -0.784462  0.289658 -1.628928 -0.703454  0.296327  0.154503  0.064953
 0.079210  0.000000  0.000000  0.000000  0.000000  1.062273  0.000000  0.000000  0.000000  1.802795  0.000000  0.000000  0.720607 -0.040041
 0.148098  0.455723  0.045099  0.808224  0.338488 -0.305374  0.343158 -0.143577 -0.726353  0.053633 -0.338874  0.656932  0.388499  0.717568
 0.402049  0.234327 -0.609501 -0.385922  0.504476  0.103740  0.567540  0.494706  0.496318 -0.358795  0.594845  0.636551  0.165363  0.315381
 1.036135  0.333231 -0.329393 -0.056798  0.117526  0.066558  0.484134  0.320555 -0.376763  0.040740  0.190027  0.274056  0.099756  0.050756
 2.156239 -0.464343  0.359475 -0.047014  0.778872  0.000000 -0.214975 -0.127980  0.014572  0.000000 -0.019104 -0.018020  0.000000  0.000000
14.489161  0.022588 -0.013487  0.005543 -0.063406  0.000000  0.020650  0.011738  0.003869  0.000000 -0.001242  0.001144  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  YF3, YO, YF for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.55 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Y   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 8 3 2 2
 0.041587  0.121767  0.813528  0.308901 -0.000773  0.306586  0.124574  0.932921
 0.069026  0.000000  0.000000 -0.009199  0.000000 -0.000546  0.000000  0.003572
 0.114567  0.047096  0.381463 -0.004173 -0.027444 -0.018552  0.383269  0.298818
 0.281952  0.370251 -0.369782  0.000943 -0.347361  0.021768  0.474465  0.249792
 0.656917  0.966305 -0.405979 -0.004993 -0.598858 -0.027328  0.336723  0.102025
 1.376251  0.082123 -0.087291  0.001781 -0.245233 -0.001603  0.127574  0.130930
 2.700922 -0.597720  0.235885  0.000000  0.187918  0.000000 -0.031404  0.000000
 7.169830  0.064757 -0.022628  0.000000 -0.024277  0.000000 -0.000499  0.000000

# average deviation of 5 lowest BSE exc. energies of  YO, YF, YF3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.15 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Y   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 8 3 2 2 1
 0.041587  0.121767  0.813528  0.688426 -0.000773  0.937768  0.124574  2.457688 -0.033655
 0.069026  0.000000  0.000000 -0.009178  0.000000 -0.161731  0.000000 -0.126107  0.036039
 0.114567  0.047096  0.381463 -0.150946 -0.027444 -0.011494  0.383269 -0.003981  0.067476
 0.281952  0.370251 -0.369782 -0.004996 -0.347361 -0.063837  0.474465 -0.218296  0.091275
 0.656917  0.966305 -0.405979  0.001001 -0.598858  0.004820  0.336723  0.091787  0.140111
 1.376251  0.082123 -0.087291  0.000000 -0.245233  0.000000  0.127574  0.000000  0.000000
 2.700922 -0.597720  0.235885  0.000000  0.187918  0.000000 -0.031404  0.000000  0.000000
 7.169830  0.064757 -0.022628  0.000000 -0.024277  0.000000 -0.000499  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Y   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 4 3 3 2
  0.0415870000  0.1217670000  0.8135280000  2.1479870000 -1.2756120000 -0.0007730000  0.7410320000 -0.5340120000  0.1245740000  1.0788050000  0.5432690000  0.5248360000  2.1729520000
  0.0690260000  0.0000000000  0.0000000000  0.0000000000  0.6577830000  0.0000000000  0.0000000000  0.1305080000  0.0000000000  0.0000000000 -0.1392120000  0.0000000000  0.1308060000
  0.1145670000  0.0470960000  0.3814630000 -3.3453420000 -0.4985130000 -0.0274440000  0.5205910000 -0.3555600000  0.3832690000  0.0381910000  0.0888080000 -0.6961880000 -3.0727890000
  0.2819520000  0.3702510000 -0.3697820000  1.3718310000  0.0830170000 -0.3473610000 -0.0801800000  0.0909740000  0.4744650000 -0.1367270000 -0.1710440000 -0.5840180000 -2.1268460000
  0.6569170000  0.9663050000 -0.4059790000  0.1087260000  0.1000870000 -0.5988580000 -0.2318810000  0.1160210000  0.3367230000 -0.5976820000  0.0452660000 -0.6509360000 -1.7201240000
  1.3762510000  0.0821230000 -0.0872910000  0.5311590000  0.0000000000 -0.2452330000 -0.1346310000  0.0000000000  0.1275740000 -0.1295420000  0.0000000000 -0.0874720000  0.0000000000
  2.7009220000 -0.5977200000  0.2358850000 -0.1983300000  0.0000000000  0.1879180000  0.0693870000  0.0000000000 -0.0314040000  0.0548820000  0.0000000000  0.0128540000  0.0000000000
  7.1698300000  0.0647570000 -0.0226280000  0.0038200000  0.0000000000 -0.0242770000 -0.0078960000  0.0000000000 -0.0004990000 -0.0044350000  0.0000000000 -0.0017830000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  YO, YF, YF3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Y   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 4 3 3 2 1
 0.041587  0.121767  0.813528  2.147987 -1.275612 -0.000773  0.741032 -0.534012  0.124574  1.078805  0.543269  0.524836  2.172952  0.013078
 0.069026  0.000000  0.000000  0.000000  0.657783  0.000000  0.000000  0.130508  0.000000  0.000000 -0.139212  0.000000  0.130806  0.033813
 0.114567  0.047096  0.381463 -3.345342 -0.498513 -0.027444  0.520591 -0.355560  0.383269  0.038191  0.088808 -0.696188 -3.072789  0.031960
 0.281952  0.370251 -0.369782  1.371831  0.083017 -0.347361 -0.080180  0.090974  0.474465 -0.136727 -0.171044 -0.584018 -2.126846  0.059776
 0.656917  0.966305 -0.405979  0.108726  0.100087 -0.598858 -0.231881  0.116021  0.336723 -0.597682  0.045266 -0.650936 -1.720124  0.328322
 1.376251  0.082123 -0.087291  0.531159  0.000000 -0.245233 -0.134631  0.000000  0.127574 -0.129542  0.000000 -0.087472  0.000000  0.000000
 2.700922 -0.597720  0.235885 -0.198330  0.000000  0.187918  0.069387  0.000000 -0.031404  0.054882  0.000000  0.012854  0.000000  0.000000
 7.169830  0.064757 -0.022628  0.003820  0.000000 -0.024277 -0.007896  0.000000 -0.000499 -0.004435  0.000000 -0.001783  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Y   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 5 4 4 3
  0.0250000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  1.3376070000  0.0000000000  0.0000000000  0.0000000000  0.1500240000  0.0000000000  0.0000000000  0.0000000000  2.0624120000  0.0000000000  0.0000000000  0.0182730000
  0.0412040000  0.3889520000  0.6956560000  0.4953420000  0.3171750000 -2.1499140000 -0.2340460000  0.6866410000 -0.2662230000 -0.0611580000 -0.0461140000  0.6681750000  0.3671170000  3.4281720000 -0.0724120000  0.6939890000  0.1497710000
  0.1161280000  0.6237260000  0.2428340000 -0.6769460000 -0.1228830000  0.2355490000 -0.2624780000  0.6165850000  0.0679080000  0.0047810000  0.2833030000  0.6763850000 -0.5702740000  3.0123940000  0.1002840000  0.4746370000  0.2067620000
  0.2726290000  0.1372260000 -0.3552500000 -0.1999030000  0.8949130000  0.1243880000 -0.3257020000 -0.2739090000 -0.8717340000  0.0010270000  0.7001200000  0.0333920000  0.6179390000  0.1000540000 -0.8902400000  0.2293200000 22.9508000000
  0.5758290000  0.4565190000 -0.4347950000  0.4815420000 -0.1215730000 -0.0853300000 -0.7142880000 -0.1881980000  0.3513160000  0.0011650000  0.5822240000 -0.3055410000 -0.3841220000 -0.9100000000 -0.3997980000 -0.4829530000  7.1691250000
  1.1574730000  0.1044500000 -0.1779080000  0.1493240000  0.0585260000  0.0000000000 -0.4562250000 -0.1810420000  0.1958340000  0.0000000000  0.2972070000 -0.0219100000 -0.1028340000  0.0000000000 -0.1794600000 -0.0777280000  0.0000000000
  2.6616900000 -0.4669920000  0.3300580000 -0.0469400000  0.2521980000  0.0000000000  0.2249440000  0.0708260000  0.0498760000  0.0000000000 -0.0110090000 -0.0248970000 -0.0062140000  0.0000000000  0.0112920000 -0.0185540000  0.0000000000
  7.2948030000  0.0587370000 -0.0354240000 -0.0060220000 -0.0402580000  0.0000000000 -0.0360180000 -0.0104720000 -0.0182350000  0.0000000000 -0.0025870000  0.0217900000  0.0008570000  0.0000000000 -0.0006220000  0.0297060000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  YO, YF, YF3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Y   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 5 4 4 3 1
 0.025000  0.000000  0.000000  0.000000  0.000000  1.337607  0.000000  0.000000  0.000000  0.150024  0.000000  0.000000  0.000000  2.062412  0.000000  0.000000  0.018273 -0.091937
 0.041204  0.388952  0.695656  0.495342  0.317175 -2.149914 -0.234046  0.686641 -0.266223 -0.061158 -0.046114  0.668175  0.367117  3.428172 -0.072412  0.693989  0.149771  0.025593
 0.116128  0.623726  0.242834 -0.676946 -0.122883  0.235549 -0.262478  0.616585  0.067908  0.004781  0.283303  0.676385 -0.570274  3.012394  0.100284  0.474637  0.206762  0.034482
 0.272629  0.137226 -0.355250 -0.199903  0.894913  0.124388 -0.325702 -0.273909 -0.871734  0.001027  0.700120  0.033392  0.617939  0.100054 -0.890240  0.229320 22.950800  0.019556
 0.575829  0.456519 -0.434795  0.481542 -0.121573 -0.085330 -0.714288 -0.188198  0.351316  0.001165  0.582224 -0.305541 -0.384122 -0.910000 -0.399798 -0.482953  7.169125  1.454358
 1.157473  0.104450 -0.177908  0.149324  0.058526  0.000000 -0.456225 -0.181042  0.195834  0.000000  0.297207 -0.021910 -0.102834  0.000000 -0.179460 -0.077728  0.000000  0.000000
 2.661690 -0.466992  0.330058 -0.046940  0.252198  0.000000  0.224944  0.070826  0.049876  0.000000 -0.011009 -0.024897 -0.006214  0.000000  0.011292 -0.018554  0.000000  0.000000
 7.294803  0.058737 -0.035424 -0.006022 -0.040258  0.000000 -0.036018 -0.010472 -0.018235  0.000000 -0.002587  0.021790  0.000857  0.000000 -0.000622  0.029706  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ZrO2, ZrF4 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.17 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Zr  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 8 3 2 2
 0.046851 -0.007130  0.810804  0.516212 -0.000525  1.841061  0.048657  0.119295
 0.078003  0.000000  0.000000 -4.235096  0.000000 -1.010486  0.000000  0.040919
 0.129869  0.003239  0.526743  0.012471 -0.019802  0.746750  0.242072  0.121745
 0.314575 -0.327047 -0.381212  2.494652 -0.309198  0.195727  0.399125  0.095046
 0.699653 -0.923671 -0.452166  0.154040 -0.588541 -0.197701  0.296191  0.164436
 1.478550 -0.214258 -0.141903  0.009751 -0.319407  0.007719  0.152104  0.087430
 2.940870  0.694262  0.288001  0.000000  0.222353  0.000000 -0.011936  0.000000
 7.568386 -0.094978 -0.033617  0.000000 -0.020866  0.000000 -0.001689  0.000000

# average deviation of 5 lowest BSE exc. energies of  ZrO2, ZrF4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.36 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Zr  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 3 8 3 2 2 1
 0.046851 -0.007130  0.810804  0.513250 -0.000525  0.296221  0.048657  0.060928 -0.107225
 0.070000  0.000000  0.000000  0.000828  0.000000  0.016642  0.000000  0.538101  0.091748
 0.129869  0.003239  0.526743 -0.000220 -0.019802  0.024708  0.242072  0.898569  0.091763
 0.314575 -0.327047 -0.381212 -0.000012 -0.309198 -0.001336  0.399125  1.361992  0.025745
 0.699653 -0.923671 -0.452166  0.001392 -0.588541 -0.000041  0.296191 -0.289837  0.547506
 1.478550 -0.214258 -0.141903  0.000000 -0.319407  0.000000  0.152104  0.000000  0.000000
 2.940870  0.694262  0.288001  0.000000  0.222353  0.000000 -0.011936  0.000000  0.000000
 7.568386 -0.094978 -0.033617  0.000000 -0.020866  0.000000 -0.001689  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ZrO2, ZrF4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.31 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Zr  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 8 3 2 2 1
 0.030000  0.000000  0.000000  0.239920  0.000000  0.162620  0.000000  0.054416  0.027199
 0.046851 -0.007130  0.810804  0.050873 -0.000525  0.374827  0.048657  0.128523 -0.105858
 0.129869  0.003239  0.526743 -0.315210 -0.019802  0.248217  0.242072  0.824090  0.217255
 0.314575 -0.327047 -0.381212 -0.073474 -0.309198 -0.061548  0.399125  0.540947  0.034261
 0.699653 -0.923671 -0.452166 -0.000284 -0.588541 -0.018033  0.296191 -0.065317  0.842438
 1.478550 -0.214258 -0.141903  0.000000 -0.319407  0.000000  0.152104  0.000000  0.000000
 2.940870  0.694262  0.288001  0.000000  0.222353  0.000000 -0.011936  0.000000  0.000000
 7.568386 -0.094978 -0.033617  0.000000 -0.020866  0.000000 -0.001689  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Zr  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 9 4 3 3 2
  0.0300000000  0.0000000000  0.0000000000  0.0000000000 -0.1347280000  0.0000000000  0.0000000000  0.5424540000  0.0000000000  0.0000000000  0.5225060000  0.0000000000 -1.0644160000
  0.0468510000 -0.0071300000  0.8108040000  2.0746060000  0.0784490000 -0.0005250000  0.6259680000  0.4839290000  0.0486570000  1.1053940000  0.8632650000  0.1651960000 -0.3798150000
  0.0780030000  0.0000000000  0.0000000000  0.0000000000  0.0044690000  0.0000000000  0.0000000000  2.3854760000  0.0000000000  0.0000000000  0.2575700000  0.0000000000  0.1449980000
  0.1298690000  0.0032390000  0.5267430000 -3.3373210000  0.0133720000 -0.0198020000  0.4758080000  0.0998410000  0.2420720000  0.1804020000 -1.1266110000 -0.5527540000  4.7314180000
  0.3145750000 -0.3270470000 -0.3812120000  1.3926980000  0.0009870000 -0.3091980000  0.0259670000 -2.2698730000  0.3991250000  0.0451200000 -3.0076850000 -0.6220620000  6.4578080000
  0.6996530000 -0.9236710000 -0.4521660000  0.1094210000 -0.0075680000 -0.5885410000 -0.2778880000  0.6897260000  0.2961910000 -0.2730260000 -0.5320740000 -0.5639510000  2.9840430000
  1.4785500000 -0.2142580000 -0.1419030000  0.5332070000  0.0000000000 -0.3194070000 -0.1224950000  0.0000000000  0.1521040000 -0.0764540000  0.0000000000 -0.0864690000  0.0000000000
  2.9408700000  0.6942620000  0.2880010000 -0.1647130000  0.0000000000  0.2223530000  0.0537820000  0.0000000000 -0.0119360000  0.0264320000  0.0000000000 -0.0135830000  0.0000000000
  7.5683860000 -0.0949780000 -0.0336170000 -0.0133500000  0.0000000000 -0.0208660000 -0.0022910000  0.0000000000 -0.0016890000 -0.0023550000  0.0000000000  0.0038570000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ZrO2, ZrF4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.11 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Zr  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 9 4 3 3 2 1
 0.030000  0.000000  0.000000  0.000000 -0.134728  0.000000  0.000000  0.542454  0.000000  0.000000  0.522506  0.000000 -1.064416 -0.216017
 0.046851 -0.007130  0.810804  2.074606  0.078449 -0.000525  0.625968  0.483929  0.048657  1.105394  0.863265  0.165196 -0.379815  0.018124
 0.078003  0.000000  0.000000  0.000000  0.004469  0.000000  0.000000  2.385476  0.000000  0.000000  0.257570  0.000000  0.144998  0.249762
 0.129869  0.003239  0.526743 -3.337321  0.013372 -0.019802  0.475808  0.099841  0.242072  0.180402 -1.126611 -0.552754  4.731418  0.442009
 0.314575 -0.327047 -0.381212  1.392698  0.000987 -0.309198  0.025967 -2.269873  0.399125  0.045120 -3.007685 -0.622062  6.457808 -0.072952
 0.699653 -0.923671 -0.452166  0.109421 -0.007568 -0.588541 -0.277888  0.689726  0.296191 -0.273026 -0.532074 -0.563951  2.984043  5.429763
 1.478550 -0.214258 -0.141903  0.533207  0.000000 -0.319407 -0.122495  0.000000  0.152104 -0.076454  0.000000 -0.086469  0.000000  0.000000
 2.940870  0.694262  0.288001 -0.164713  0.000000  0.222353  0.053782  0.000000 -0.011936  0.026432  0.000000 -0.013583  0.000000  0.000000
 7.568386 -0.094978 -0.033617 -0.013350  0.000000 -0.020866 -0.002291  0.000000 -0.001689 -0.002355  0.000000  0.003857  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Zr  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 5 4 4 3
  0.0250000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.6343800000  0.0000000000  0.0000000000  0.0000000000  0.8881750000  0.0000000000  0.0000000000  0.0000000000  0.0074070000  0.0000000000  0.0000000000  0.3218540000
  0.0434210000 -0.3856620000  0.6100800000  0.5405050000  0.4013450000 31.0692550000 -0.3579200000  0.6286700000 -0.0649320000  0.2396250000  0.0750540000  0.5371030000  0.4453730000 16.6304960000 -0.0417060000  0.4890480000  4.4298250000
  0.1166740000 -0.6508400000  0.3251390000 -0.5469970000 -0.2514200000 -1.7612030000 -0.3549850000  0.5803370000  0.2084420000 -0.0017200000  0.3387680000  0.7538330000 -0.4447950000  0.3424720000  0.0291700000  0.5527310000  7.1477370000
  0.2706130000 -0.1539480000 -0.3110520000 -0.3904990000  0.8525850000  3.1067910000 -0.2970490000 -0.0725720000 -0.9235620000 -0.1505760000  0.6443610000 -0.0763570000  0.6352740000  4.0004010000 -0.8155920000  0.3858610000 -5.5515100000
  0.6212820000 -0.3777070000 -0.4999920000  0.4770190000 -0.0310710000 -0.1171450000 -0.6297190000 -0.4472100000  0.2611290000  0.0139350000  0.6195600000 -0.3626570000 -0.3362950000 -5.0531670000 -0.5574650000 -0.5380730000-10.3602970000
  1.4330570000 -0.1406690000 -0.1891210000  0.1681850000 -0.0296000000  0.0000000000 -0.4318870000 -0.2171290000  0.1688330000  0.0000000000  0.2817620000 -0.0759810000 -0.2939960000  0.0000000000 -0.1464270000 -0.1298380000  0.0000000000
  2.7561130000  0.4880070000  0.3718700000 -0.0096860000  0.2154040000  0.0000000000  0.2724290000  0.1246250000  0.0494890000  0.0000000000 -0.0339910000  0.0113660000  0.0264530000  0.0000000000  0.0022590000  0.0068930000  0.0000000000
  8.1370970000 -0.0580630000 -0.0358900000 -0.0152710000 -0.0238600000  0.0000000000 -0.0187100000 -0.0066040000 -0.0150630000  0.0000000000 -0.0011920000  0.0018470000 -0.0001910000  0.0000000000  0.0025140000 -0.0019110000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  ZrO2, ZrF4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Zr  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 5 4 4 3 1
 0.025000  0.000000  0.000000  0.000000  0.000000 -0.634380  0.000000  0.000000  0.000000  0.888175  0.000000  0.000000  0.000000  0.007407  0.000000  0.000000  0.321854 -0.051889
 0.043421 -0.385662  0.610080  0.540505  0.401345 31.069255 -0.357920  0.628670 -0.064932  0.239625  0.075054  0.537103  0.445373 16.630496 -0.041706  0.489048  4.429825 -0.084825
 0.116674 -0.650840  0.325139 -0.546997 -0.251420 -1.761203 -0.354985  0.580337  0.208442 -0.001720  0.338768  0.753833 -0.444795  0.342472  0.029170  0.552731  7.147737  0.541813
 0.270613 -0.153948 -0.311052 -0.390499  0.852585  3.106791 -0.297049 -0.072572 -0.923562 -0.150576  0.644361 -0.076357  0.635274  4.000401 -0.815592  0.385861 -5.551510 -0.530183
 0.621282 -0.377707 -0.499992  0.477019 -0.031071 -0.117145 -0.629719 -0.447210  0.261129  0.013935  0.619560 -0.362657 -0.336295 -5.053167 -0.557465 -0.538073 -10.360297  3.698824
 1.433057 -0.140669 -0.189121  0.168185 -0.029600  0.000000 -0.431887 -0.217129  0.168833  0.000000  0.281762 -0.075981 -0.293996  0.000000 -0.146427 -0.129838  0.000000  0.000000
 2.756113  0.488007  0.371870 -0.009686  0.215404  0.000000  0.272429  0.124625  0.049489  0.000000 -0.033991  0.011366  0.026453  0.000000  0.002259  0.006893  0.000000  0.000000
 8.137097 -0.058063 -0.035890 -0.015271 -0.023860  0.000000 -0.018710 -0.006604 -0.015063  0.000000 -0.001192  0.001847 -0.000191  0.000000  0.002514 -0.001911  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  NbF3, NbO2F for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.13 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Nb  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 8 3 2 2
 0.051688  0.006295  0.631490  0.232966 -0.000212  0.100943 -0.039161  0.170350
 0.083388  0.000000  0.000000  3.807886  0.000000  0.020134  0.000000  0.164752
 0.134531 -0.010189  0.576706 -1.460811 -0.004780 -0.000333 -0.185456  0.000962
 0.297916  0.168229 -0.275959 -0.013885 -0.120882  0.000030 -0.373135  0.132752
 0.638108  0.749244 -0.462987  0.035148 -0.340281 -0.003353 -0.367470  0.009403
 1.402769  0.489342 -0.310829 -0.019201 -0.276256 -0.000975 -0.232772  0.013345
 3.361754 -7.592191  3.690017  0.000000  0.956420  0.000000 -0.389233  0.000000
 3.445688  6.967608 -3.377479  0.000000 -0.840846  0.000000  0.388364  0.000000

# average deviation of 5 lowest BSE exc. energies of  NbO, NbO2F, NbF3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.24 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Nb  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 3 8 3 2 2 1
 0.051688  0.006295  0.631490  1.100000 -0.000212  1.218459 -0.039161  0.231966 -0.021200
 0.083388  0.000000  0.000000 -0.045898  0.000000 -0.136066  0.000000  1.100000  0.100026
 0.134531 -0.010189  0.576706 -0.573762 -0.004780  0.463407 -0.185456  0.099703 -0.090983
 0.297916  0.168229 -0.275959  0.085659 -0.120882  0.100000 -0.373135  0.100000  0.100000
 0.638108  0.749244 -0.462987  0.100000 -0.340281  0.100000 -0.367470  0.100000  0.100000
 1.402769  0.489342 -0.310829  0.000000 -0.276256  0.000000 -0.232772  0.000000  0.000000
 3.361754 -7.592191  3.690017  0.000000  0.956420  0.000000 -0.389233  0.000000  0.000000
 3.445688  6.967608 -3.377479  0.000000 -0.840846  0.000000  0.388364  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  NbO2F, NbF3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Nb  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 8 3 2 2 1
 0.030000  0.000000  0.000000  0.231815  0.000000  0.116954  0.000000 -0.029250 -0.079367
 0.051688  0.006295  0.631490 -0.070716 -0.000212  0.168599 -0.039161  0.116504  0.022784
 0.134531 -0.010189  0.576706 -0.009300 -0.004780  0.292686 -0.185456  0.436406  0.048658
 0.297916  0.168229 -0.275959 -0.021639 -0.120882  0.007206 -0.373135  0.122225  0.143859
 0.638108  0.749244 -0.462987  0.002206 -0.340281 -0.050887 -0.367470 -0.031077  0.399479
 1.402769  0.489342 -0.310829  0.000000 -0.276256  0.000000 -0.232772  0.000000  0.000000
 3.361754 -7.592191  3.690017  0.000000  0.956420  0.000000 -0.389233  0.000000  0.000000
 3.445688  6.967608 -3.377479  0.000000 -0.840846  0.000000  0.388364  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Nb  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 4 3 3 2
  0.0516880000  0.0062950000  0.6314900000  2.1183940000 -0.9582710000 -0.0002120000 -0.7865750000  0.3467540000 -0.0391610000  1.1316900000 -1.2489080000  0.6488880000  0.1717050000
  0.0833880000  0.0000000000  0.0000000000  0.0000000000  0.7886270000  0.0000000000  0.0000000000 -0.0157940000  0.0000000000  0.0000000000 -0.0192970000  0.0000000000 -0.1316800000
  0.1345310000 -0.0101890000  0.5767060000 -3.2313990000 -0.4402900000 -0.0047800000 -0.3360580000  0.1451810000 -0.1854560000 -0.0864830000  0.3995260000 -0.4669980000 -0.0034860000
  0.2979160000  0.1682290000 -0.2759590000  1.4106040000  0.0960080000 -0.1208820000 -0.1658860000 -0.1142130000 -0.3731350000  0.0231060000  0.5523300000 -0.4760110000 -0.1414040000
  0.6381080000  0.7492440000 -0.4629870000 -0.1116010000  0.1118260000 -0.3402810000  0.1837940000 -0.0017970000 -0.3674700000 -0.3231360000  0.1000000000 -0.5881790000  0.0008620000
  1.4027690000  0.4893420000 -0.3108290000  0.6339720000  0.0000000000 -0.2762560000  0.2253730000  0.0000000000 -0.2327720000 -0.1693790000  0.0000000000 -0.1977170000  0.0000000000
  3.3617540000 -7.5921910000  3.6900170000 -8.9262030000  0.0000000000  0.9564200000 -0.2119870000  0.0000000000 -0.3892330000 -0.4678690000  0.0000000000 -0.4274480000  0.0000000000
  3.4456880000  6.9676080000 -3.3774790000  8.7532820000  0.0000000000 -0.8408460000  0.1568690000  0.0000000000  0.3883640000  0.4593740000  0.0000000000  0.4643150000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  NbO2F, NbF3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.12 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Nb  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 4 3 3 2 1
 0.051688  0.006295  0.631490  2.118394 -0.958271 -0.000212 -0.786575  0.346754 -0.039161  1.131690 -1.248908  0.648888  0.171705 -0.125280
 0.083388  0.000000  0.000000  0.000000  0.788627  0.000000  0.000000 -0.015794  0.000000  0.000000 -0.019297  0.000000 -0.131680  0.025336
 0.134531 -0.010189  0.576706 -3.231399 -0.440290 -0.004780 -0.336058  0.145181 -0.185456 -0.086483  0.399526 -0.466998 -0.003486  0.306014
 0.297916  0.168229 -0.275959  1.410604  0.096008 -0.120882 -0.165886 -0.114213 -0.373135  0.023106  0.552330 -0.476011 -0.141404 -0.020175
 0.638108  0.749244 -0.462987 -0.111601  0.111826 -0.340281  0.183794 -0.001797 -0.367470 -0.323136  0.100000 -0.588179  0.000862  1.766823
 1.402769  0.489342 -0.310829  0.633972  0.000000 -0.276256  0.225373  0.000000 -0.232772 -0.169379  0.000000 -0.197717  0.000000  0.000000
 3.361754 -7.592191  3.690017 -8.926203  0.000000  0.956420 -0.211987  0.000000 -0.389233 -0.467869  0.000000 -0.427448  0.000000  0.000000
 3.445688  6.967608 -3.377479  8.753282  0.000000 -0.840846  0.156869  0.000000  0.388364  0.459374  0.000000  0.464315  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Nb  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 5 4 4 3
  0.0350000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  1.1298140000  0.0000000000  0.0000000000  0.0000000000  0.7736040000  0.0000000000  0.0000000000  0.0000000000  2.7291190000  0.0000000000  0.0000000000  3.2445890000
  0.0546830000  0.0079780000 -0.9656860000  0.0066020000  0.0825140000 -0.6017350000  0.4039080000 -0.5524950000  0.3794670000  1.9532230000 -0.1075410000 -0.6378340000  0.4141040000  1.1305300000  0.0336310000  0.1184440000 -1.1936900000
  0.1023030000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.5736550000  0.0000000000  0.0000000000  0.0000000000 -0.0014980000  0.0000000000  0.0000000000  0.0000000000  0.1260650000  0.0000000000  0.0000000000  1.7942820000
  0.1913910000 -0.9183820000 -0.0437560000  0.1296630000  0.2696450000  0.0963600000  0.3201410000 -0.5102420000 -0.5350710000 -0.3964920000 -0.2859610000 -0.6485260000 -0.6204550000 -2.3627150000 -0.2951760000  0.8547370000 36.1713170000
  0.5580500000  0.0355340000  0.2146930000 -0.1504600000  0.7612330000  0.0997680000 -0.2269070000 -0.1309120000 -0.7068370000  0.0093210000 -0.2464760000  0.3558930000 -0.3566850000  0.0999630000 -0.4124980000 -0.3536080000 -6.0001860000
  1.6938710000 -0.1062260000  0.0005870000 -0.7398760000 -0.1656540000  0.0000000000 -0.1956050000 -0.4900190000  0.2360260000  0.0000000000  0.0430110000 -0.0951310000  0.4650650000  0.0000000000  0.1176360000 -0.2864940000  0.0000000000
  1.8379600000  0.0345960000  0.0811130000  0.6396650000 -0.1215500000  0.0000000000 -0.5113990000 -0.0008730000  0.0725640000  0.0000000000 -0.7244470000  0.1856320000  0.0978100000  0.0000000000 -0.6831390000 -0.0373580000  0.0000000000
  1.9558670000  0.3778450000 -0.1134130000  0.0625940000  0.5466190000  0.0000000000  0.6189440000  0.4208860000 -0.0954540000  0.0000000000  0.5650120000 -0.0491230000 -0.3007930000  0.0000000000  0.5109490000  0.2165250000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  NbO2F, NbF3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Nb  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 5 4 4 3 1
 0.035000  0.000000  0.000000  0.000000  0.000000  1.129814  0.000000  0.000000  0.000000  0.773604  0.000000  0.000000  0.000000  2.729119  0.000000  0.000000  3.244589  0.282412
 0.054683  0.007978 -0.965686  0.006602  0.082514 -0.601735  0.403908 -0.552495  0.379467  1.953223 -0.107541 -0.637834  0.414104  1.130530  0.033631  0.118444 -1.193690  0.058017
 0.102303  0.000000  0.000000  0.000000  0.000000  0.573655  0.000000  0.000000  0.000000 -0.001498  0.000000  0.000000  0.000000  0.126065  0.000000  0.000000  1.794282  0.089486
 0.191391 -0.918382 -0.043756  0.129663  0.269645  0.096360  0.320141 -0.510242 -0.535071 -0.396492 -0.285961 -0.648526 -0.620455 -2.362715 -0.295176  0.854737 36.171317 -0.453783
 0.558050  0.035534  0.214693 -0.150460  0.761233  0.099768 -0.226907 -0.130912 -0.706837  0.009321 -0.246476  0.355893 -0.356685  0.099963 -0.412498 -0.353608 -6.000186  2.241284
 1.693871 -0.106226  0.000587 -0.739876 -0.165654  0.000000 -0.195605 -0.490019  0.236026  0.000000  0.043011 -0.095131  0.465065  0.000000  0.117636 -0.286494  0.000000  0.000000
 1.837960  0.034596  0.081113  0.639665 -0.121550  0.000000 -0.511399 -0.000873  0.072564  0.000000 -0.724447  0.185632  0.097810  0.000000 -0.683139 -0.037358  0.000000  0.000000
 1.955867  0.377845 -0.113413  0.062594  0.546619  0.000000  0.618944  0.420886 -0.095454  0.000000  0.565012 -0.049123 -0.300793  0.000000  0.510949  0.216525  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  MoO3, MoCO6, MoF6 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.05 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Mo  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 3 2 2
 0.052949  0.016177 -0.574267 -2.159209  0.000884  0.209448  0.013662  1.725182
 0.083802 -0.062286 -0.868201  0.060564 -0.000916  0.096803  0.047819  0.098368
 0.189498  0.085912 -0.210930  0.154987 -0.016882  0.099674  0.200728  0.098935
 0.439257  0.131763  0.062954  0.102452 -0.177326  0.100360  0.312615 -0.017452
 0.894040  0.676101  0.285544  0.099375 -0.244205 -0.089307  0.207391  0.101671
 1.999996  0.255133 -0.231958  0.000000 -0.375633  0.000000  0.289650  0.000000
 2.540273 -0.578531  0.207480  0.000000  0.307101  0.000000 -0.149152  0.000000

# average deviation of 5 lowest BSE exc. energies of  MoO3, MoCO6, MoF6 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Mo  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 3 7 3 2 2 1
 0.052949  0.016177 -0.574267  0.214529  0.000884  3.725531  0.013662  0.002298 -0.046357
 0.083802 -0.062286 -0.868201  9.283067 -0.000916  3.873154  0.047819  0.099930  0.045754
 0.189498  0.085912 -0.210930 48.993181 -0.016882  2.052865  0.200728  0.349967  0.056614
 0.439257  0.131763  0.062954  0.050656 -0.177326 -1.632017  0.312615  0.295317  0.040118
 0.894040  0.676101  0.285544  0.010886 -0.244205  0.063163  0.207391 -0.087830  0.274383
 1.999996  0.255133 -0.231958  0.000000 -0.375633  0.000000  0.289650  0.000000  0.000000
 2.540273 -0.578531  0.207480  0.000000  0.307101  0.000000 -0.149152  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  MoO3, MoCO6, MoF6 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Mo  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 8 3 2 2 1
 0.033000  0.000000  0.000000 -0.489797  0.000000 -0.529822  0.000000 -0.013755 -0.071422
 0.052949  0.016177 -0.574267  0.124829  0.000884 10.077815  0.013662  0.050616  0.026573
 0.083802 -0.062286 -0.868201  0.097738 -0.000916 12.004912  0.047819  0.043130  0.054194
 0.189498  0.085912 -0.210930  0.214751 -0.016882  4.455896  0.200728  0.752072 -0.011867
 0.439257  0.131763  0.062954  0.048989 -0.177326  0.015866  0.312615  0.595886  0.075639
 0.894040  0.676101  0.285544  0.071419 -0.244205 -0.153964  0.207391 -0.145807  0.786888
 1.999996  0.255133 -0.231958  0.000000 -0.375633  0.000000  0.289650  0.000000  0.000000
 2.540273 -0.578531  0.207480  0.000000  0.307101  0.000000 -0.149152  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Mo  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0529490000  0.0161770000 -0.5742670000  1.9738140000  2.6673980000  0.0008840000 -0.5350050000  0.3926510000  0.0136620000  1.0796070000  2.1010740000  0.6390980000 -0.0380520000
  0.0838020000 -0.0622860000 -0.8682010000 -3.3738170000 -1.3517880000 -0.0009160000 -0.5262750000 10.6664020000  0.0478190000  0.0961090000  0.1000000000 -0.4752210000  0.1000000000
  0.1894980000  0.0859120000 -0.2109300000  1.3009690000  0.1000000000 -0.0168820000 -0.3838670000  0.1000000000  0.2007280000  0.2361670000  0.1000000000 -0.2709880000  0.1000000000
  0.4392570000  0.1317630000  0.0629540000 -0.7488540000  0.1000000000 -0.1773260000 -0.1329330000  0.1000000000  0.3126150000 -0.1866820000  0.1000000000 -0.7053390000  0.1000000000
  0.8940400000  0.6761010000  0.2855440000  0.5153410000  0.1000000000 -0.2442050000  0.1608700000  0.1000000000  0.2073910000 -0.3766450000  0.1000000000 -0.2945860000  0.1000000000
  1.9999960000  0.2551330000 -0.2319580000 -0.4174660000  0.1000000000 -0.3756330000  0.1375910000  0.1000000000  0.2896500000 -0.1935870000  0.1000000000 -0.1582210000  0.1000000000
  2.5402730000 -0.5785310000  0.2074800000 -0.2999140000  0.1000000000  0.3071010000 -0.0561360000  0.1000000000 -0.1491520000  0.0783190000  0.1000000000  0.0904820000  0.1000000000

# average deviation of 5 lowest BSE exc. energies of  MoO3, MoCO6, MoF6 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Mo  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.052949  0.016177 -0.574267  1.973814  2.667398  0.000884 -0.535005  0.392651  0.013662  1.079607  2.101074  0.639098 -0.038052 -0.138671
 0.083802 -0.062286 -0.868201 -3.373817 -1.351788 -0.000916 -0.526275 10.666402  0.047819  0.096109  0.100000 -0.475221  0.100000  0.100000
 0.189498  0.085912 -0.210930  1.300969  0.100000 -0.016882 -0.383867  0.100000  0.200728  0.236167  0.100000 -0.270988  0.100000  0.100000
 0.439257  0.131763  0.062954 -0.748854  0.100000 -0.177326 -0.132933  0.100000  0.312615 -0.186682  0.100000 -0.705339  0.100000  0.100000
 0.894040  0.676101  0.285544  0.515341  0.100000 -0.244205  0.160870  0.100000  0.207391 -0.376645  0.100000 -0.294586  0.100000  0.100000
 1.999996  0.255133 -0.231958 -0.417466  0.100000 -0.375633  0.137591  0.100000  0.289650 -0.193587  0.100000 -0.158221  0.100000  0.100000
 2.540273 -0.578531  0.207480 -0.299914  0.100000  0.307101 -0.056136  0.100000 -0.149152  0.078319  0.100000  0.090482  0.100000  0.100000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Mo  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3
  0.0350000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.1994920000  0.0000000000  0.0000000000  0.0000000000  0.1358540000  0.0000000000  0.0000000000  0.0000000000  0.1691870000  0.0000000000  0.0000000000  0.1048440000
  0.0572490000  0.1350550000 -0.7278790000 -0.4821870000  0.4399970000 -0.1384290000 -0.2374680000  0.3795070000  0.8685580000  0.0111190000 -0.0016920000  0.0812820000  0.7460520000  0.1000070000 -0.1404770000  0.9510640000  0.0999360000
  0.1711570000  0.4884320000 -0.3979170000  0.2783260000 -0.5511100000 -0.1004290000 -0.4965330000  0.7276140000 -0.3875920000  0.0010000000  0.0638510000  0.3702740000  0.5833180000  0.1000000000 -0.6826610000 -0.0022010000  0.1000000000
  0.4930500000  0.0585370000  0.3064370000 -0.3699370000 -0.2240710000  0.1000000000 -0.2979220000 -0.0275030000 -0.2892830000  0.0010000000 -0.1552320000  0.7431000000 -0.2858100000  0.1000000000 -0.6765630000 -0.0925090000  0.1000000000
  1.0834130000  0.7844100000  0.1766710000 -0.1016260000  0.0178230000  0.1000000000 -0.2306110000 -0.1825710000  0.0576690000  0.0010000000  0.4628910000 -0.1357690000 -0.0553190000  0.1000000000 -0.2375210000 -0.2908450000  0.1000000000
  2.3162450000  0.3037540000  0.2332960000  0.4467170000  0.6718920000  0.1000000000 -0.5106240000 -0.4063730000  0.0875620000  0.0010000000  0.3497740000  0.5329870000 -0.1353210000  0.1000000000 -0.0072640000 -0.0285940000  0.1000000000
  2.5446840000 -0.1794500000 -0.3637460000  0.5859120000 -0.0267580000  0.1000000000  0.5425750000  0.3568260000 -0.0264880000  0.0010000000 -0.7970030000  0.0398130000  0.0093000000  0.1000000000  0.0057550000  0.0388080000  0.1000000000

# average deviation of 5 lowest BSE exc. energies of  MoO3, MoCO6, MoF6 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.04 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Mo  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1
 0.035000  0.000000  0.000000  0.000000  0.000000  0.199492  0.000000  0.000000  0.000000  0.135854  0.000000  0.000000  0.000000  0.169187  0.000000  0.000000  0.104844  0.113978
 0.057249  0.135055 -0.727879 -0.482187  0.439997 -0.138429 -0.237468  0.379507  0.868558  0.011119 -0.001692  0.081282  0.746052  0.100007 -0.140477  0.951064  0.099936  0.100148
 0.171157  0.488432 -0.397917  0.278326 -0.551110 -0.100429 -0.496533  0.727614 -0.387592  0.001000  0.063851  0.370274  0.583318  0.100000 -0.682661 -0.002201  0.100000  0.100000
 0.493050  0.058537  0.306437 -0.369937 -0.224071  0.100000 -0.297922 -0.027503 -0.289283  0.001000 -0.155232  0.743100 -0.285810  0.100000 -0.676563 -0.092509  0.100000  0.100000
 1.083413  0.784410  0.176671 -0.101626  0.017823  0.100000 -0.230611 -0.182571  0.057669  0.001000  0.462891 -0.135769 -0.055319  0.100000 -0.237521 -0.290845  0.100000  0.100000
 2.316245  0.303754  0.233296  0.446717  0.671892  0.100000 -0.510624 -0.406373  0.087562  0.001000  0.349774  0.532987 -0.135321  0.100000 -0.007264 -0.028594  0.100000  0.100000
 2.544684 -0.179450 -0.363746  0.585912 -0.026758  0.100000  0.542575  0.356826 -0.026488  0.001000 -0.797003  0.039813  0.009300  0.100000  0.005755  0.038808  0.100000  0.100000

# average deviation of 5 lowest BSE exc. energies of  TcO3F, TcO for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.04 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Tc  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 8 3 2 2
 0.052898  0.094935 -0.799513 -1.862810  0.002744  1.243596  0.022350  0.075406
 0.089484  0.000000  0.000000  0.343955  0.000000 -0.396587  0.000000  0.155728
 0.151376  0.091448 -0.679068  2.167647 -0.016891  0.102261  0.202435  0.005265
 0.387593 -0.122554  0.110131  0.669494 -0.345096  0.005362  0.419921  0.081776
 0.887428 -0.325518  0.411181  0.575923 -0.878565  0.099664  0.337694 -0.034953
 1.923601 -0.382432  0.205154  0.000000 -0.484599  0.000000  0.277986  0.000000
 3.111533  5.402034 -2.906114  0.000000 -1.589412  0.000000  0.248591  0.000000
 3.164225 -4.936025  2.690106  0.000000  1.875473  0.000000 -0.315744  0.000000

# average deviation of 5 lowest BSE exc. energies of  TcO, TcO3F for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Tc  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 8 3 2 2 1
 0.052898  0.094935 -0.799513  1.003220  0.002744  0.171943  0.022350 -0.006493  0.001679
 0.089484  0.000000  0.000000 -0.304792  0.000000  0.049433  0.000000  0.100001  0.099993
 0.151376  0.091448 -0.679068  0.099983 -0.016891  0.099999  0.202435  0.121171 -0.206011
 0.387593 -0.122554  0.110131  1.035107 -0.345096 -0.619501  0.419921  0.349766  0.135919
 0.887428 -0.325518  0.411181 -0.301436 -0.878565 -0.300661  0.337694  0.179188 -5.896914
 1.923601 -0.382432  0.205154  0.000000 -0.484599  0.000000  0.277986  0.000000  0.000000
 3.111533  5.402034 -2.906114  0.000000 -1.589412  0.000000  0.248591  0.000000  0.000000
 3.164225 -4.936025  2.690106  0.000000  1.875473  0.000000 -0.315744  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Tc  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 4 3 3 2
  0.0528980000  0.0949350000 -0.7995130000  2.1972440000  0.7891720000  0.0027440000 -0.6483720000  0.1396990000  0.0223500000  1.1490530000 -0.1138770000  0.7212220000  0.8738940000
  0.0894840000  0.0000000000  0.0000000000  0.0000000000  0.0993120000  0.0000000000  0.0000000000 -1.2098080000  0.0000000000  0.0000000000  0.0098300000  0.0000000000 -0.0773880000
  0.1513760000  0.0914480000 -0.6790680000 -3.1547180000 -0.7409460000 -0.0168910000 -0.3944630000  0.1508400000  0.2024350000 -0.0855060000  0.0999600000 -0.4451110000  0.0093240000
  0.3875930000 -0.1225540000  0.1101310000  1.3095650000  0.5082770000 -0.3450960000 -0.2261030000  0.3892160000  0.4199210000 -0.0967420000  0.1081310000 -0.4469320000  0.0086820000
  0.8874280000 -0.3255180000  0.4111810000 -0.2449640000  0.1020350000 -0.8785650000  0.1447270000  0.1000230000  0.3376940000 -0.2522540000  0.0992090000 -0.4924250000  0.0178560000
  1.9236010000 -0.3824320000  0.2051540000  0.6055020000  0.0000000000 -0.4845990000  0.2199780000  0.0000000000  0.2779860000 -0.1924620000  0.0000000000 -0.1356210000  0.0000000000
  3.1115330000  5.4020340000 -2.9061140000 -8.4223810000  0.0000000000 -1.5894120000  0.3103800000  0.0000000000  0.2485910000 -0.4303180000  0.0000000000 -0.3528740000  0.0000000000
  3.1642250000 -4.9360250000  2.6901060000  8.2997350000  0.0000000000  1.8754730000 -0.3891240000  0.0000000000 -0.3157440000  0.4536060000  0.0000000000  0.4172790000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TcO, TcO3F for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.15 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Tc  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 4 3 3 2 1
 0.052898  0.094935 -0.799513  2.197244  0.789172  0.002744 -0.648372  0.139699  0.022350  1.149053 -0.113877  0.721222  0.873894 -0.080683
 0.089484  0.000000  0.000000  0.000000  0.099312  0.000000  0.000000 -1.209808  0.000000  0.000000  0.009830  0.000000 -0.077388  0.062453
 0.151376  0.091448 -0.679068 -3.154718 -0.740946 -0.016891 -0.394463  0.150840  0.202435 -0.085506  0.099960 -0.445111  0.009324  0.093101
 0.387593 -0.122554  0.110131  1.309565  0.508277 -0.345096 -0.226103  0.389216  0.419921 -0.096742  0.108131 -0.446932  0.008682  0.082823
 0.887428 -0.325518  0.411181 -0.244964  0.102035 -0.878565  0.144727  0.100023  0.337694 -0.252254  0.099209 -0.492425  0.017856 -1.518034
 1.923601 -0.382432  0.205154  0.605502  0.000000 -0.484599  0.219978  0.000000  0.277986 -0.192462  0.000000 -0.135621  0.000000  0.000000
 3.111533  5.402034 -2.906114 -8.422381  0.000000 -1.589412  0.310380  0.000000  0.248591 -0.430318  0.000000 -0.352874  0.000000  0.000000
 3.164225 -4.936025  2.690106  8.299735  0.000000  1.875473 -0.389124  0.000000 -0.315744  0.453606  0.000000  0.417279  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Tc  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 5 4 4 3
  0.0380000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.0005680000  0.0000000000  0.0000000000  0.0000000000  0.1000310000  0.0000000000  0.0000000000  0.0000000000  0.5454400000  0.0000000000  0.0000000000  1.2980160000
  0.0632000000 -0.4751010000 -0.6754480000  0.3032860000  0.4430660000  0.0726960000 -0.3658280000  0.2952330000  0.8793350000  0.1678280000  0.0617260000  0.6426720000  0.7616980000  0.2753200000 -0.1190850000  0.9767210000  0.1002850000
  0.1069500000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.0096610000  0.0000000000  0.0000000000  0.0000000000 -0.0903730000  0.0000000000  0.0000000000  0.0000000000 -0.6053920000  0.0000000000  0.0000000000 -0.2437280000
  0.1809870000 -0.5004320000 -0.2721320000 -0.4480750000 -0.5215670000 -0.0497610000 -0.5826570000  0.4530290000 -0.3495260000  0.0999960000  0.1971180000  0.6986310000 -0.6112510000  0.0787140000 -0.6287910000 -0.0300330000  0.1000400000
  0.4695630000 -0.0048560000  0.0704160000 -0.2689900000 -0.0450720000  0.0655580000 -0.4028410000  0.2166410000 -0.3093040000  0.7843260000  0.2229250000 -0.0291060000 -0.0507510000  0.1770140000 -0.6310540000 -0.0169690000  0.0997490000
  0.8933510000  0.3380100000 -0.0699080000  0.1667970000  0.2767230000  0.0381800000  0.0399360000 -0.2284630000  0.0824980000 -0.1319860000  0.1441430000 -0.2802550000  0.1961430000  0.5120850000 -0.4109440000 -0.2015650000  0.1016690000
  2.2789080000  0.2820160000 -0.2595930000 -0.7670710000  0.4699920000  0.0000000000 -0.4187300000 -0.5851400000  0.0423750000  0.0000000000  0.7209950000 -0.1171550000  0.0711820000  0.0000000000 -0.1209410000 -0.0565490000  0.0000000000
  2.4392410000 -0.5744910000  0.6264820000 -0.1366460000  0.4818300000  0.0000000000  0.4329790000  0.5158340000  0.0181990000  0.0000000000 -0.6058270000  0.0759780000 -0.0085690000  0.0000000000  0.0933220000 -0.0316160000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TcO, TcO3F for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Tc  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 5 4 4 3 1
 0.038000  0.000000  0.000000  0.000000  0.000000 -0.000568  0.000000  0.000000  0.000000  0.100031  0.000000  0.000000  0.000000  0.545440  0.000000  0.000000  1.298016  0.099587
 0.063200 -0.475101 -0.675448  0.303286  0.443066  0.072696 -0.365828  0.295233  0.879335  0.167828  0.061726  0.642672  0.761698  0.275320 -0.119085  0.976721  0.100285 -0.173689
 0.106950  0.000000  0.000000  0.000000  0.000000 -0.009661  0.000000  0.000000  0.000000 -0.090373  0.000000  0.000000  0.000000 -0.605392  0.000000  0.000000 -0.243728  0.036943
 0.180987 -0.500432 -0.272132 -0.448075 -0.521567 -0.049761 -0.582657  0.453029 -0.349526  0.099996  0.197118  0.698631 -0.611251  0.078714 -0.628791 -0.030033  0.100040 -0.014589
 0.469563 -0.004856  0.070416 -0.268990 -0.045072  0.065558 -0.402841  0.216641 -0.309304  0.784326  0.222925 -0.029106 -0.050751  0.177014 -0.631054 -0.016969  0.099749  0.042625
 0.893351  0.338010 -0.069908  0.166797  0.276723  0.038180  0.039936 -0.228463  0.082498 -0.131986  0.144143 -0.280255  0.196143  0.512085 -0.410944 -0.201565  0.101669  0.101466
 2.278908  0.282016 -0.259593 -0.767071  0.469992  0.000000 -0.418730 -0.585140  0.042375  0.000000  0.720995 -0.117155  0.071182  0.000000 -0.120941 -0.056549  0.000000  0.000000
 2.439241 -0.574491  0.626482 -0.136646  0.481830  0.000000  0.432979  0.515834  0.018199  0.000000 -0.605827  0.075978 -0.008569  0.000000  0.093322 -0.031616  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  AgCl, Ag2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.31 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
Ag  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 2 2 2
 0.062847  0.619659 -0.547910  0.747374  0.190789 -0.034846  0.994925
 0.115205  0.000000 -0.395524  0.000000  0.004035  0.000000 -1.013514
 0.211183  0.497578  0.022841  0.484454  0.110305 -0.227578 -0.089036
 0.553040 -0.405167  0.026502 -0.158229  0.108252 -0.391768  0.443446
 1.295160 -0.065091  0.214512 -0.041727  0.103505 -0.411113 -0.364205
 2.586709  0.043755  0.000000  0.022645  0.000000 -0.228120  0.000000

# average deviation of 5 lowest BSE exc. energies of  Ag2, AgCl for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Ag  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 2 2 2 1
 0.062847  0.619659 -0.402888  0.747374  0.277105 -0.034846  0.196152 -1.961464
 0.115205  0.000000 -1.699508  0.000000  0.049413  0.000000 -0.123987 -4.818884
 0.211183  0.497578  0.450379  0.484454  0.097635 -0.227578  0.011925 -21.405125
 0.553040 -0.405167  0.885023 -0.158229  0.118776 -0.391768  0.002993 83.107882
 1.295160 -0.065091  0.000000 -0.041727  0.000000 -0.411113  0.000000  0.000000
 2.586709  0.043755  0.000000  0.022645  0.000000 -0.228120  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Ag  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 3 3 3 2
  0.0628470000  0.6196590000  1.6556650000 -0.0264990000  0.7473740000  1.1089320000  3.9208540000 -0.0348460000  1.0732820000  0.7809820000  0.5153770000 -0.2142990000
  0.1152050000  0.0000000000  0.0000000000 -0.3955010000  0.0000000000  0.0000000000 -0.2890660000  0.0000000000  0.0000000000  0.0613480000  0.0000000000  0.0414430000
  0.2111830000  0.4975780000 -2.5358420000  0.0786510000  0.4844540000 -1.5733960000  8.4809210000 -0.2275780000 -0.0386850000  0.0120620000 -0.5638650000  0.1658760000
  0.5530400000 -0.4051670000  1.3495330000  0.1050340000 -0.1582290000  0.6899580000 -2.8081200000 -0.3917680000 -0.0834060000  0.1609370000 -0.5016460000  0.1872370000
  1.2951600000 -0.0650910000 -0.0365510000  0.0000000000 -0.0417270000  0.1181220000  0.0000000000 -0.4111130000 -0.1645000000  0.0000000000 -0.2302400000  0.0000000000
  2.5867090000  0.0437550000  0.0160020000  0.0000000000  0.0226450000  0.0053670000  0.0000000000 -0.2281200000 -0.0657080000  0.0000000000  0.0495440000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Ag2, AgCl for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.24 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Ag  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 3 3 3 2 1
 0.062847  0.619659  1.655665 -0.026499  0.747374  1.108932  3.920854 -0.034846  1.073282  0.780982  0.515377 -0.214299  0.881696
 0.115205  0.000000  0.000000 -0.395501  0.000000  0.000000 -0.289066  0.000000  0.000000  0.061348  0.000000  0.041443 -0.402789
 0.211183  0.497578 -2.535842  0.078651  0.484454 -1.573396  8.480921 -0.227578 -0.038685  0.012062 -0.563865  0.165876 -0.001639
 0.553040 -0.405167  1.349533  0.105034 -0.158229  0.689958 -2.808120 -0.391768 -0.083406  0.160937 -0.501646  0.187237 -0.081399
 1.295160 -0.065091 -0.036551  0.000000 -0.041727  0.118122  0.000000 -0.411113 -0.164500  0.000000 -0.230240  0.000000  0.000000
 2.586709  0.043755  0.016002  0.000000  0.022645  0.005367  0.000000 -0.228120 -0.065708  0.000000  0.049544  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Ag  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 4 3
  0.0350000000  0.0000000000  0.0000000000  0.0000000000 -3.4059650000  0.0000000000  0.0000000000  0.0000000000  0.0608190000  0.0000000000  0.0000000000  0.0000000000  0.6025890000  0.0000000000  0.0000000000  0.1465920000
  0.0512470000  0.4610890000  0.8777170000  0.1064250000  4.3280550000  0.8768550000 -0.1807590000 -0.1483860000 -0.0149180000 -0.0131320000  0.7850720000  0.5692930000  5.5051000000 -0.5151690000  0.8013220000  1.3988000000
  0.0940490000  0.0000000000  0.0000000000  0.0000000000 -3.1782770000  0.0000000000  0.0000000000  0.0000000000  0.0382690000  0.0000000000  0.0000000000  0.0000000000  0.0041290000  0.0000000000  0.0000000000  0.4068180000
  0.1725970000  0.7768470000 -0.4505300000  0.3416620000 -0.2721990000  0.0015760000 -0.8997750000  0.1413610000  0.4795430000 -0.2767080000 -0.3935470000  0.1706710000  0.0097730000 -0.3678290000 -0.1877770000  0.2609680000
  0.4613740000 -0.3703680000  0.0588910000  0.8020000000  0.8061900000  0.4765710000  0.3023310000  0.2271110000 -0.0996960000 -0.5503290000  0.4199800000 -0.6661150000-15.3854350000 -0.7709870000 -0.4726500000  1.2936690000
  1.1479280000 -0.2029800000  0.1436300000  0.2380140000  0.0000000000  0.0545780000  0.2466100000 -0.1542060000  0.0000000000 -0.6764480000 -0.2240140000  0.4502670000  0.0000000000 -0.0691040000  0.3084920000  0.0000000000
  2.4952810000  0.0743830000 -0.0503800000  0.4148340000  0.0000000000 -0.0320090000 -0.0742290000 -0.9394890000  0.0000000000 -0.4035060000  0.0470740000  0.0180860000  0.0000000000 -0.0103090000 -0.0637000000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Ag2, AgCl for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Ag  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 4 3 1
 0.035000  0.000000  0.000000  0.000000 -3.405965  0.000000  0.000000  0.000000  0.060819  0.000000  0.000000  0.000000  0.602589  0.000000  0.000000  0.146592  0.138215
 0.051247  0.461089  0.877717  0.106425  4.328055  0.876855 -0.180759 -0.148386 -0.014918 -0.013132  0.785072  0.569293  5.505100 -0.515169  0.801322  1.398800 -0.094700
 0.094049  0.000000  0.000000  0.000000 -3.178277  0.000000  0.000000  0.000000  0.038269  0.000000  0.000000  0.000000  0.004129  0.000000  0.000000  0.406818  0.001614
 0.172597  0.776847 -0.450530  0.341662 -0.272199  0.001576 -0.899775  0.141361  0.479543 -0.276708 -0.393547  0.170671  0.009773 -0.367829 -0.187777  0.260968  0.004934
 0.461374 -0.370368  0.058891  0.802000  0.806190  0.476571  0.302331  0.227111 -0.099696 -0.550329  0.419980 -0.666115 -15.385435 -0.770987 -0.472650  1.293669  0.000306
 1.147928 -0.202980  0.143630  0.238014  0.000000  0.054578  0.246610 -0.154206  0.000000 -0.676448 -0.224014  0.450267  0.000000 -0.069104  0.308492  0.000000  0.000000
 2.495281  0.074383 -0.050380  0.414834  0.000000 -0.032009 -0.074229 -0.939489  0.000000 -0.403506  0.047074  0.018086  0.000000 -0.010309 -0.063700  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  CdMe2, CdF2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.07 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
Cd  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 2 2 2
 0.076307  0.789967 -1.472454  0.795090 -0.067571 -0.013173  0.268892
 0.130220  0.000000  0.199485  0.000000 -1.351997  0.000000 -0.095576
 0.222222  0.564376  0.090947  0.419549  0.132505 -0.168907 -0.002901
 0.573376 -0.420174  0.106101 -0.083108  0.075463 -0.363233 -0.002599
 1.315618 -0.111910  0.094687 -0.096635  0.069910 -0.407839  0.012196
 2.617301  0.056943  0.000000  0.032277  0.000000 -0.270406  0.000000

# average deviation of 5 lowest BSE exc. energies of  CdMe2, CdF2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Cd  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 2 2 2 1
 0.076307  0.789967  0.718153  0.795090 -1.101809 -0.013173  0.055145  0.154577
 0.130220  0.000000 -0.434857  0.000000  0.540941  0.000000  0.435604  0.212805
 0.222222  0.564376  0.018154  0.419549 -0.167737 -0.168907  0.531332  0.161087
 0.573376 -0.420174  0.001053 -0.083108  0.097737 -0.363233 -0.017576  0.115242
 1.315618 -0.111910  0.000000 -0.096635  0.000000 -0.407839  0.000000  0.000000
 2.617301  0.056943  0.000000  0.032277  0.000000 -0.270406  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Cd  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 3 3 3 2
  0.0763070000  0.7899670000  1.7445220000  0.9940470000  0.7950900000  1.1589980000  0.1784800000 -0.0131730000  1.0455190000  0.2740780000  1.0596830000  0.7338320000
  0.1302200000  0.0000000000  0.0000000000 -0.4374990000  0.0000000000  0.0000000000  0.1983620000  0.0000000000  0.0000000000  1.9572980000  0.0000000000  0.0365660000
  0.2222220000  0.5643760000 -2.8270470000 -0.0056560000  0.4195490000 -1.7673030000 -0.1853470000 -0.1689070000 -0.1173920000 -0.3526870000 -0.1072550000  0.1117550000
  0.5733760000 -0.4201740000  1.5425070000  0.0148400000 -0.0831080000  0.6154560000  0.1731520000 -0.3632330000  0.0321220000  0.1405290000 -0.0340140000  0.1451060000
  1.3156180000 -0.1119100000 -0.2027080000  0.0000000000 -0.0966350000 -0.0597840000  0.0000000000 -0.4078390000 -0.1525530000  0.0000000000 -0.1101080000  0.0000000000
  2.6173010000  0.0569430000  0.0852290000  0.0000000000  0.0322770000  0.0515110000  0.0000000000 -0.2704060000 -0.0649200000  0.0000000000 -0.0387710000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CdMe2, CdF2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.18 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Cd  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 3 3 3 2 1
 0.076307  0.789967  1.744522  0.994047  0.795090  1.158998  0.178480 -0.013173  1.045519  0.274078  1.059683  0.733832  0.282439
 0.130220  0.000000  0.000000 -0.437499  0.000000  0.000000  0.198362  0.000000  0.000000  1.957298  0.000000  0.036566 -0.137376
 0.222222  0.564376 -2.827047 -0.005656  0.419549 -1.767303 -0.185347 -0.168907 -0.117392 -0.352687 -0.107255  0.111755 -0.823465
 0.573376 -0.420174  1.542507  0.014840 -0.083108  0.615456  0.173152 -0.363233  0.032122  0.140529 -0.034014  0.145106  0.082408
 1.315618 -0.111910 -0.202708  0.000000 -0.096635 -0.059784  0.000000 -0.407839 -0.152553  0.000000 -0.110108  0.000000  0.000000
 2.617301  0.056943  0.085229  0.000000  0.032277  0.051511  0.000000 -0.270406 -0.064920  0.000000 -0.038771  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Cd  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 4 3
  0.0440000000  0.0000000000  0.0000000000  0.0000000000  0.6475910000  0.0000000000  0.0000000000  0.0000000000  1.4230710000  0.0000000000  0.0000000000  0.0000000000  1.4541240000  0.0000000000  0.0000000000  0.0999930000
  0.0708840000  0.5708260000  0.7991660000  0.0004060000 -0.0100890000  0.9839160000 -0.0936870000 -0.1177490000  0.0797710000 -0.0041150000  0.7514070000  0.6597010000  0.2090830000 -0.0655540000  0.9963420000  0.0976140000
  0.1250400000  0.0000000000  0.0000000000  0.0000000000 -0.0458550000  0.0000000000  0.0000000000  0.0000000000  0.1340450000  0.0000000000  0.0000000000  0.0000000000  1.8145410000  0.0000000000  0.0000000000  0.1005620000
  0.2205730000  0.6798200000 -0.5574780000  0.3665220000 -0.0159960000 -0.0658560000 -0.9509400000  0.0005870000  0.1063810000 -0.2266330000  0.4094190000 -0.4554760000  1.6348350000 -0.7557240000 -0.0147110000  0.1003100000
  0.5309080000 -0.4394080000  0.1154350000  0.2930850000  0.0012120000  0.1510520000  0.2571830000  0.4400970000  0.1013710000 -0.5184860000  0.3348520000 -0.3897640000  0.0066820000 -0.6511740000 -0.0834470000  0.0999190000
  1.2208770000 -0.1267220000  0.1825430000  0.8484450000  0.0000000000 -0.0688860000  0.1369470000 -0.7396890000  0.0000000000 -0.6779640000 -0.3944870000  0.4531280000  0.0000000000 -0.0213370000  0.0094120000  0.0000000000
  2.5556050000  0.0535260000 -0.0624870000 -0.2447510000  0.0000000000 -0.0031060000 -0.0451470000  0.4952880000  0.0000000000 -0.4692100000 -0.0043650000 -0.0098180000  0.0000000000 -0.0100570000 -0.0058570000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CdMe2, CdF2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.14 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Cd  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 4 3 1
 0.044000  0.000000  0.000000  0.000000  0.647591  0.000000  0.000000  0.000000  1.423071  0.000000  0.000000  0.000000  1.454124  0.000000  0.000000  0.099993  0.093595
 0.070884  0.570826  0.799166  0.000406 -0.010089  0.983916 -0.093687 -0.117749  0.079771 -0.004115  0.751407  0.659701  0.209083 -0.065554  0.996342  0.097614 -0.133628
 0.125040  0.000000  0.000000  0.000000 -0.045855  0.000000  0.000000  0.000000  0.134045  0.000000  0.000000  0.000000  1.814541  0.000000  0.000000  0.100562  3.535795
 0.220573  0.679820 -0.557478  0.366522 -0.015996 -0.065856 -0.950940  0.000587  0.106381 -0.226633  0.409419 -0.455476  1.634835 -0.755724 -0.014711  0.100310  0.336613
 0.530908 -0.439408  0.115435  0.293085  0.001212  0.151052  0.257183  0.440097  0.101371 -0.518486  0.334852 -0.389764  0.006682 -0.651174 -0.083447  0.099919 -0.098429
 1.220877 -0.126722  0.182543  0.848445  0.000000 -0.068886  0.136947 -0.739689  0.000000 -0.677964 -0.394487  0.453128  0.000000 -0.021337  0.009412  0.000000  0.000000
 2.555605  0.053526 -0.062487 -0.244751  0.000000 -0.003106 -0.045147  0.495288  0.000000 -0.469210 -0.004365 -0.009818  0.000000 -0.010057 -0.005857  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  InH, InH3, InCl, InCl3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.27 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
In  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 2 2 2
 0.059413 -0.313236 -1.775515  0.384462  0.113016 -0.000259  0.121976
 0.098319  0.000000  1.087622  0.000000  0.002532  0.000000 -0.045191
 0.162701 -0.728192  3.041999  0.548122 -0.072256  0.057469  0.009979
 0.389454 -0.080148 -0.752441  0.140417  0.105177  0.288252  0.006959
 0.898324  0.435246 -0.373341 -0.178879  0.108619  0.486649 -0.004121
 1.829866 -0.064345  0.000000  0.031433  0.000000  0.432609  0.000000
 3.101675 -0.014757  0.000000 -0.002337  0.000000  0.245121  0.000000

# average deviation of 5 lowest BSE exc. energies of  InH3, InCl, InH, InCl3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.31 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
In  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 2 2 2 1
 0.059413 -0.313236  0.227300  0.384462  4.416257 -0.000259  1.704292  0.413330
 0.098319  0.000000 -0.159487  0.000000 -1.420870  0.000000  2.333679  0.433130
 0.162701 -0.728192 -0.011502  0.548122  0.478151  0.057469  1.944403  0.553811
 0.389454 -0.080148  0.061845  0.140417  0.169720  0.288252  0.224577  0.208229
 0.898324  0.435246 -0.004417 -0.178879  0.091590  0.486649 -0.051713  0.129398
 1.829866 -0.064345  0.000000  0.031433  0.000000  0.432609  0.000000  0.000000
 3.101675 -0.014757  0.000000 -0.002337  0.000000  0.245121  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
In  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 3 3 3 2
  0.0594130000 -0.3132360000  1.9336840000 -0.1548080000  0.3844620000 -1.4455740000  1.7925120000 -0.0002590000  0.8139790000  0.1125190000  0.7996460000  0.3657840000
  0.0983190000  0.0000000000  0.0000000000  0.9985860000  0.0000000000  0.0000000000  0.4449470000  0.0000000000  0.0000000000 -0.0166210000  0.0000000000 -0.6884210000
  0.1627010000 -0.7281920000 -1.8937980000  0.1024780000  0.5481220000  1.2853640000 -0.3621440000  0.0574690000  0.3993140000  0.0200040000  0.2770700000 -0.5360920000
  0.3894540000 -0.0801480000  0.3376040000  0.7149130000  0.1404170000  0.0237760000  0.0999960000  0.2882520000  0.3353390000 -0.0036620000  0.6443490000 -0.3203800000
  0.8983240000  0.4352460000  0.3913160000 -0.0602420000 -0.1788790000 -0.1005170000  0.1012820000  0.4866490000 -0.1999760000 -0.0001460000  0.1139870000  0.1002610000
  1.8298660000 -0.0643450000  0.1532220000  0.0000000000  0.0314330000 -0.1107530000  0.0000000000  0.4326090000 -0.1100290000  0.0000000000 -0.0344700000  0.0000000000
  3.1016750000 -0.0147570000 -0.1100300000  0.0000000000 -0.0023370000  0.0528390000  0.0000000000  0.2451210000 -0.0122580000  0.0000000000  0.0188880000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  InH3, InCl, InH, InCl3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.22 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
In  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 3 3 3 2 1
 0.059413 -0.313236  1.933684 -0.154808  0.384462 -1.445574  1.792512 -0.000259  0.813979  0.112519  0.799646  0.365784 -0.024618
 0.098319  0.000000  0.000000  0.998586  0.000000  0.000000  0.444947  0.000000  0.000000 -0.016621  0.000000 -0.688421  0.110052
 0.162701 -0.728192 -1.893798  0.102478  0.548122  1.285364 -0.362144  0.057469  0.399314  0.020004  0.277070 -0.536092  0.396868
 0.389454 -0.080148  0.337604  0.714913  0.140417  0.023776  0.099996  0.288252  0.335339 -0.003662  0.644349 -0.320380  0.129573
 0.898324  0.435246  0.391316 -0.060242 -0.178879 -0.100517  0.101282  0.486649 -0.199976 -0.000146  0.113987  0.100261  0.101595
 1.829866 -0.064345  0.153222  0.000000  0.031433 -0.110753  0.000000  0.432609 -0.110029  0.000000 -0.034470  0.000000  0.000000
 3.101675 -0.014757 -0.110030  0.000000 -0.002337  0.052839  0.000000  0.245121 -0.012258  0.000000  0.018888  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
In  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 8 4 4 4 3
  0.0320000000  0.0000000000  0.0000000000  0.0000000000  0.2848820000  0.0000000000  0.0000000000  0.0000000000  0.6301490000  0.0000000000  0.0000000000  0.0000000000  0.2478070000  0.0000000000  0.0000000000  0.9998710000
  0.0454730000 -0.6199240000  0.4347300000  0.6189250000  0.0210000000  0.6220600000 -0.5914160000  0.4643270000 -0.6391610000  0.1504990000  0.5616490000  0.7234880000 -0.2615560000  0.2975520000  0.9377180000 -0.1041740000
  0.0754620000  0.0000000000  0.0000000000  0.0000000000 -0.1153180000  0.0000000000  0.0000000000  0.0000000000  0.1862200000  0.0000000000  0.0000000000  0.0000000000  0.0842390000  0.0000000000  0.0000000000 -0.0558840000
  0.1252270000 -0.7704020000 -0.2636440000 -0.5674240000  0.0171800000  0.7300990000  0.2047170000 -0.6114130000 -0.0038240000  0.1768000000  0.4911800000  0.0041990000 -0.0075140000  0.3014910000 -0.0773260000 -1.1470540000
  0.3290110000  0.0294330000 -0.5993610000  0.1944840000 -0.0076930000  0.2283480000  0.6876020000  0.2918140000  0.0018800000  0.4486230000  0.4769990000 -0.6495940000 -0.0040270000  0.8980520000 -0.2570320000 -0.1807610000
  0.7507470000  0.1367720000  0.6166540000 -0.4839590000  0.0048960000 -0.1668250000 -0.3677600000 -0.5435060000  0.0061630000  0.4950290000 -0.3585490000  0.1323290000  0.0009120000  0.1061060000 -0.2180950000  0.1448140000
  1.5559230000  0.0457100000 -0.0251840000  0.1513450000  0.0000000000  0.0019090000  0.0135500000 -0.1332890000  0.0000000000  0.5850900000 -0.2587190000  0.1922840000  0.0000000000  0.0523750000 -0.0323560000  0.0000000000
  2.9439280000 -0.0226420000 -0.0370360000 -0.0040250000  0.0000000000  0.0045320000  0.0094990000  0.1106970000  0.0000000000  0.3967930000 -0.1423780000  0.0095420000  0.0000000000 -0.0081130000  0.0052640000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  InH3, InCl, InH, InCl3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
In  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 8 4 4 4 3 1
 0.032000  0.000000  0.000000  0.000000  0.284882  0.000000  0.000000  0.000000  0.630149  0.000000  0.000000  0.000000  0.247807  0.000000  0.000000  0.999871 -0.193047
 0.045473 -0.619924  0.434730  0.618925  0.021000  0.622060 -0.591416  0.464327 -0.639161  0.150499  0.561649  0.723488 -0.261556  0.297552  0.937718 -0.104174  0.073323
 0.075462  0.000000  0.000000  0.000000 -0.115318  0.000000  0.000000  0.000000  0.186220  0.000000  0.000000  0.000000  0.084239  0.000000  0.000000 -0.055884  0.252743
 0.125227 -0.770402 -0.263644 -0.567424  0.017180  0.730099  0.204717 -0.611413 -0.003824  0.176800  0.491180  0.004199 -0.007514  0.301491 -0.077326 -1.147054  0.394489
 0.329011  0.029433 -0.599361  0.194484 -0.007693  0.228348  0.687602  0.291814  0.001880  0.448623  0.476999 -0.649594 -0.004027  0.898052 -0.257032 -0.180761  0.718034
 0.750747  0.136772  0.616654 -0.483959  0.004896 -0.166825 -0.367760 -0.543506  0.006163  0.495029 -0.358549  0.132329  0.000912  0.106106 -0.218095  0.144814  0.037859
 1.555923  0.045710 -0.025184  0.151345  0.000000  0.001909  0.013550 -0.133289  0.000000  0.585090 -0.258719  0.192284  0.000000  0.052375 -0.032356  0.000000  0.000000
 2.943928 -0.022642 -0.037036 -0.004025  0.000000  0.004532  0.009499  0.110697  0.000000  0.396793 -0.142378  0.009542  0.000000 -0.008113  0.005264  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  SnH4, SnO, SnO2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.30 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Sn  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.063644  0.056968  0.128933  0.117723  0.515585
 0.064583  0.000000 -0.100858  0.000000 -0.441231
 0.065536 -0.215613  0.000886 -0.261775 -0.029034
 0.172776 -0.598033  0.001255 -0.235165  0.005130
 0.486831 -0.512956  0.001035 -0.282734 -0.002165
 0.666670  0.689214  0.001051  0.249602  0.001106

# average deviation of 5 lowest BSE exc. energies of  SnO2, SnO, SnH4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.22 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Sn  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.063644  0.056968  0.229194  0.117723  0.491301  0.124335
 0.064583  0.000000  0.021930  0.000000 -0.008857  0.100066
 0.065536 -0.215613  1.345750 -0.261775 -0.313093  0.100587
 0.172776 -0.598033 -0.086937 -0.235165  0.015865  1.830567
 0.486831 -0.512956 -0.027644 -0.282734 -0.004163  0.104795
 0.666670  0.689214  0.002584  0.249602  0.001177  0.039191

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Sn  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0636440000  0.0569680000  2.1523150000 -1.0288170000  0.1177230000  1.4005180000  0.3978710000  0.7263120000  1.7804760000
  0.0645830000  0.0000000000  0.0000000000 -0.0417030000  0.0000000000  0.0000000000 -0.3872150000  0.0000000000 39.7263600000
  0.0655360000 -0.2156130000 -1.3086680000  0.3537200000 -0.2617750000 -1.0887830000 -0.0027670000 -1.6506680000  0.1003130000
  0.1727760000 -0.5980330000 -0.2324870000  0.7912670000 -0.2351650000  0.1604810000 -0.0042080000 -0.5795890000 -3.6236680000
  0.4868310000 -0.5129560000 -0.5789500000 -0.1477140000 -0.2827340000 -0.4562850000  0.0009210000 -0.6713150000 -7.7337350000
  0.6666700000  0.6892140000  0.5973900000  0.1411730000  0.2496020000  0.3152530000  0.0010220000  0.4574070000 -0.8302460000

# average deviation of 5 lowest BSE exc. energies of  SnO2, SnO, SnH4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.13 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Sn  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.063644  0.056968  2.152315 -1.028817  0.117723  1.400518  0.397871  0.726312  1.780476 -0.344180
 0.064583  0.000000  0.000000 -0.041703  0.000000  0.000000 -0.387215  0.000000 39.726360  0.095263
 0.065536 -0.215613 -1.308668  0.353720 -0.261775 -1.088783 -0.002767 -1.650668  0.100313  0.161649
 0.172776 -0.598033 -0.232487  0.791267 -0.235165  0.160481 -0.004208 -0.579589 -3.623668  1.134247
 0.486831 -0.512956 -0.578950 -0.147714 -0.282734 -0.456285  0.000921 -0.671315 -7.733735  0.302056
 0.666670  0.689214  0.597390  0.141173  0.249602  0.315253  0.001022  0.457407 -0.830246 -0.009390

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, making in total 31 basis functions
Sn  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 5 4 4 3
  0.0350000000  0.0000000000  0.0000000000  0.0000000000 -1.4919190000  0.0000000000  0.0000000000  0.0000000000  0.3461890000  0.0000000000  0.0000000000  3.0252250000
  0.0536440000  0.1112070000  0.6606090000  0.7170780000  0.1452810000  0.0996730000  0.6528630000  0.7403960000 -0.8435240000 -0.2070650000  0.4553460000 -2.4008880000
  0.1546170000 -0.0824430000  0.7322840000 -0.6743730000  0.3211350000 -0.0310290000  0.7529320000 -0.6571940000  0.5057940000 -0.2384210000  0.8292020000 -0.4712480000
  0.5240240000 -0.7015030000 -0.1070120000  0.0183690000  0.1195620000 -0.7429520000 -0.0161650000  0.0012150000  0.0895150000 -0.7303910000 -0.3019380000  0.0706020000
  0.5996120000  0.6990930000 -0.1261100000 -0.1751640000  0.0973450000  0.6611550000 -0.0812510000 -0.1410980000  0.0941220000  0.6056480000  0.1179770000  0.0836230000

# average deviation of 5 lowest BSE exc. energies of  SnO2, SnO, SnH4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 38 basis functions
Sn  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 5 4 4 3 1
 0.035000  0.000000  0.000000  0.000000 -1.491919  0.000000  0.000000  0.000000  0.346189  0.000000  0.000000  3.025225 -0.202524
 0.053644  0.111207  0.660609  0.717078  0.145281  0.099673  0.652863  0.740396 -0.843524 -0.207065  0.455346 -2.400888  0.069828
 0.154617 -0.082443  0.732284 -0.674373  0.321135 -0.031029  0.752932 -0.657194  0.505794 -0.238421  0.829202 -0.471248  0.835896
 0.524024 -0.701503 -0.107012  0.018369  0.119562 -0.742952 -0.016165  0.001215  0.089515 -0.730391 -0.301938  0.070602  0.165898
 0.599612  0.699093 -0.126110 -0.175164  0.097345  0.661155 -0.081251 -0.141098  0.094122  0.605648  0.117977  0.083623  0.060407

# average deviation of 5 lowest BSE exc. energies of  SbF, SbF3, SbH3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.31 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Sb  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.073466 -0.171358  0.691444 -0.255230  0.119836
 0.108530  0.000000 41.920377  0.000000 -0.027232
 0.160329 -0.264402  0.117283 -0.611128  0.004376
 0.244349 -0.615740  0.010000 -0.378297 -0.001094
 0.576116 -0.351217  0.111440 -0.792348  0.000100
 0.757214  0.691594  0.010000  0.756051 -0.000304

# average deviation of 5 lowest BSE exc. energies of  SbF, SbH3, SbF3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.27 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Sb  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.073466 -0.171358 -0.816708 -0.255230  0.122121  0.614539
 0.108530  0.000000  0.321184  0.000000 -0.032335  1.286828
 0.160329 -0.264402  0.079087 -0.611128 -0.010948  2.293637
 0.244349 -0.615740  0.075256 -0.378297 -0.000539  0.092773
 0.576116 -0.351217  0.091666 -0.792348  0.000737  0.096182
 0.757214  0.691594  0.098835  0.756051  0.000895  0.054067

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Sb  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0734660000 -0.1713580000  2.7004370000  0.2049890000 -0.2552300000  1.8547780000 -0.4605170000  0.2235260000  0.1067560000
  0.1085300000  0.0000000000  0.0000000000 -0.2059770000  0.0000000000  0.0000000000  1.4858900000  0.0000000000  0.0027550000
  0.1603290000 -0.2644020000 -1.7157500000 -0.4282890000 -0.6111280000 -0.7515130000 -0.2677660000 -2.0584190000  0.0010160000
  0.2443490000 -0.6157400000  0.2115170000  0.0996680000 -0.3782970000 -0.1782940000 -0.2157450000 -1.2404300000 -0.0061920000
  0.5761160000 -0.3512170000 -0.8226770000  0.2195500000 -0.7923480000 -0.6922980000 -0.1015160000 -0.8897040000  0.0035780000
  0.7572140000  0.6915940000  1.0889200000  0.1011220000  0.7560510000  0.6411130000  0.1013050000  0.8016270000 -0.0015930000

# average deviation of 5 lowest BSE exc. energies of  SbF, SbH3, SbF3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.18 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Sb  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.073466 -0.171358  2.700437  0.204989 -0.255230  1.854778 -0.460517  0.223526  0.106756 -0.046076
 0.108530  0.000000  0.000000 -0.205977  0.000000  0.000000  1.485890  0.000000  0.002755  0.694437
 0.160329 -0.264402 -1.715750 -0.428289 -0.611128 -0.751513 -0.267766 -2.058419  0.001016  1.971901
 0.244349 -0.615740  0.211517  0.099668 -0.378297 -0.178294 -0.215745 -1.240430 -0.006192  1.317794
 0.576116 -0.351217 -0.822677  0.219550 -0.792348 -0.692298 -0.101516 -0.889704  0.003578  0.172798
 0.757214  0.691594  1.088920  0.101122  0.756051  0.641113  0.101305  0.801627 -0.001593  0.099450

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Sb  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0380000000  0.0000000000  0.0000000000  0.0000000000  0.1404660000  0.0000000000  0.0000000000  0.0000000000  0.1334820000  0.0000000000  0.0000000000  0.1170470000  0.0000000000 -0.1113200000
  0.0674400000 -0.8454940000 -0.1236390000  0.4903710000 -0.1341620000 -0.8153350000 -0.1347410000  0.5626500000 -0.1250880000 -0.0896580000  0.9199620000 -0.0002610000  0.0645260000  2.2839440000
  0.1882700000 -0.5166160000  0.1191740000 -0.8469740000  0.0269870000 -0.5720060000  0.0696190000 -0.8147680000  0.0201790000 -0.2825320000  0.3426620000  0.0214190000  0.2089350000  3.8285410000
  0.6148690000  0.0616530000  0.6844380000  0.0250500000  0.0006970000 -0.0141120000  0.7210320000  0.1251580000  0.0017920000 -0.7046320000 -0.1599420000 -0.0008350000  0.7692030000  0.1684620000
  0.6715450000  0.1201970000 -0.7085590000 -0.2038230000  0.0009900000  0.0885400000 -0.6760990000 -0.0625530000  0.0010000000  0.6446950000  0.1032970000  0.0001010000 -0.6004240000  0.0998920000

# average deviation of 5 lowest BSE exc. energies of  SbF, SbH3, SbF3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Sb  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.038000  0.000000  0.000000  0.000000  0.140466  0.000000  0.000000  0.000000  0.133482  0.000000  0.000000  0.117047  0.000000 -0.111320 -0.014817
 0.067440 -0.845494 -0.123639  0.490371 -0.134162 -0.815335 -0.134741  0.562650 -0.125088 -0.089658  0.919962 -0.000261  0.064526  2.283944  0.046816
 0.188270 -0.516616  0.119174 -0.846974  0.026987 -0.572006  0.069619 -0.814768  0.020179 -0.282532  0.342662  0.021419  0.208935  3.828541  0.533880
 0.614869  0.061653  0.684438  0.025050  0.000697 -0.014112  0.721032  0.125158  0.001792 -0.704632 -0.159942 -0.000835  0.769203  0.168462  0.103013
 0.671545  0.120197 -0.708559 -0.203823  0.000990  0.088540 -0.676099 -0.062553  0.001000  0.644695  0.103297  0.000101 -0.600424  0.099892  0.091611

# average deviation of 5 lowest BSE exc. energies of  TeO2, TeH2, TeO for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.44 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Te  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.082234  0.215695 -0.445649  0.106355  0.383786
 0.118887  0.000000  0.501419  0.000000 -0.189469
 0.171877  0.191335 -0.284415  0.113449  0.018093
 0.260565  0.833378 -0.113470  0.154271  0.010533
 0.666553  0.368145  0.101172  0.204460  0.000673
 0.871171 -0.768210  0.092073 -0.201076  0.001028

# average deviation of 5 lowest BSE exc. energies of  TeO, TeH2, TeO2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.28 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Te  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.082234  0.215695  1.378907  0.106355  0.133251  1.172231
 0.118887  0.000000 11.448571  0.000000  0.006142 -0.770309
 0.171877  0.191335  0.220746  0.113449  0.013870  1.426965
 0.260565  0.833378 -5.060778  0.154271 -0.006962  0.233610
 0.666553  0.368145  0.071660  0.204460  0.000916 -0.007919
 0.871171 -0.768210  0.099961 -0.201076  0.000332  0.022371

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Te  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0822340000  0.2156950000  2.3779110000  1.5712770000  0.1063550000  1.6910980000  0.0611630000  0.0557520000  2.2475850000
  0.1188870000  0.0000000000  0.0000000000 19.4184960000  0.0000000000  0.0000000000 -0.2370340000  0.0000000000  0.0049640000
  0.1718770000  0.1913350000 -1.9293600000  0.2369080000  0.1134490000 -0.6650240000  0.0976470000 -1.6025030000  0.3589960000
  0.2605650000  0.8333780000  0.7022830000 -0.6698330000  0.1542710000  0.2827050000  0.3378010000 -0.7830090000  0.0895560000
  0.6665530000  0.3681450000 -0.6508590000  0.3841110000  0.2044600000 -0.6827620000  0.3598190000 -0.9468820000 -0.1635100000
  0.8711710000 -0.7682100000  0.7913600000  0.2701520000 -0.2010760000  0.5318770000 -0.2984920000  0.7532490000  0.1044410000

# average deviation of 5 lowest BSE exc. energies of  TeO, TeH2, TeO2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.14 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Te  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.082234  0.215695  2.377911  1.571277  0.106355  1.691098  0.061163  0.055752  2.247585  0.055944
 0.118887  0.000000  0.000000 19.418496  0.000000  0.000000 -0.237034  0.000000  0.004964  0.022880
 0.171877  0.191335 -1.929360  0.236908  0.113449 -0.665024  0.097647 -1.602503  0.358996  0.395347
 0.260565  0.833378  0.702283 -0.669833  0.154271  0.282705  0.337801 -0.783009  0.089556  1.214038
 0.666553  0.368145 -0.650859  0.384111  0.204460 -0.682762  0.359819 -0.946882 -0.163510  0.128775
 0.871171 -0.768210  0.791360  0.270152 -0.201076  0.531877 -0.298492  0.753249  0.104441  0.074161

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Te  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0550000000  0.0000000000  0.0000000000  0.0000000000  0.4340850000  0.0000000000  0.0000000000  0.0000000000  0.3954190000  0.0000000000  0.0000000000  0.0162190000  0.0000000000  0.2572840000
  0.0944590000  0.9944780000 -0.0923410000  0.0143470000 -0.3629840000  0.5574560000 -0.2440300000  0.7935260000 -0.2364610000 -0.3087820000  0.7858950000  0.1273650000 -0.0458730000  0.0999180000
  0.2775350000  0.0537550000  0.1487390000  0.3294850000  0.0323180000  0.5676090000  0.5781210000 -0.2189380000 -0.0424940000 -0.8928210000 -0.4307370000  0.1087360000  0.3411250000  0.2796940000
  1.4450790000 -0.0829120000 -0.7291000000  0.6694460000  0.0000000000 -0.3014100000 -0.4591160000  0.0736470000  0.0000000000  0.2652470000 -0.2925390000  0.0000000000  0.6812300000  0.0000000000
  1.5020580000  0.0353440000  0.6616360000  0.6656390000  0.0000000000  0.5255620000 -0.6288380000 -0.5629900000  0.0000000000 -0.1927920000  0.3335510000  0.0000000000 -0.6461070000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TeO, TeH2, TeO2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Te  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.055000  0.000000  0.000000  0.000000  0.434085  0.000000  0.000000  0.000000  0.395419  0.000000  0.000000  0.016219  0.000000  0.257284 -0.042351
 0.094459  0.994478 -0.092341  0.014347 -0.362984  0.557456 -0.244030  0.793526 -0.236461 -0.308782  0.785895  0.127365 -0.045873  0.099918  0.024539
 0.277535  0.053755  0.148739  0.329485  0.032318  0.567609  0.578121 -0.218938 -0.042494 -0.892821 -0.430737  0.108736  0.341125  0.279694  0.348502
 1.445079 -0.082912 -0.729100  0.669446  0.000000 -0.301410 -0.459116  0.073647  0.000000  0.265247 -0.292539  0.000000  0.681230  0.000000  0.000000
 1.502058  0.035344  0.661636  0.665639  0.000000  0.525562 -0.628838 -0.562990  0.000000 -0.192792  0.333551  0.000000 -0.646107  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  ICl, I2, IH for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.27 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
I   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.050000  0.000000 -1.708389  0.000000  0.989190
 0.083015  0.147701  1.717651  0.151452 -0.229814
 0.201369  0.441846 -0.986055  0.307131  0.114248
 0.367159  0.674866  0.068545  0.154408 -0.038322
 0.828886 -0.046175  0.103229  0.405448 -0.017281
 0.966173 -0.472463  0.104898 -0.431253  0.009667

# average deviation of 5 lowest BSE exc. energies of  ICl, IH, I2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.26 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
I   aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 6 2 2 1
 0.083015  0.147701 -0.618853  0.151452  0.364842  3.004155
 0.129293  0.000000  0.031038  0.000000 -0.107428  1.409743
 0.201369  0.441846  0.000689  0.307131 -0.000013  2.052835
 0.367159  0.674866  0.224260  0.154408 -0.000039  1.510321
 0.828886 -0.046175  0.420796  0.405448 -0.002900 -0.186175
 0.966173 -0.472463  0.124857 -0.431253 -0.000030  0.029235

# average deviation of 5 lowest BSE exc. energies of  ICl, IH, I2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.16 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
I   aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.050000  0.000000  0.949607  0.000000  3.317899 -0.308110
 0.083015  0.147701 -0.000283  0.151452 -0.059673  0.100181
 0.201369  0.441846 -0.019788  0.307131 -0.824782  0.099972
 0.367159  0.674866  0.007243  0.154408 -0.123802  0.460536
 0.828886 -0.046175 -0.000088  0.405448  0.003481  0.099990
 0.966173 -0.472463 -0.000016 -0.431253  0.099994  0.100001

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
I   aug-DZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 6 3 3 2
  0.0830150000  0.1477010000  2.0992000000  0.5448830000  0.1514520000  1.9464280000 -0.6832780000 -0.5177500000  0.1462890000
  0.1292930000  0.0000000000  0.0000000000 -1.1615170000  0.0000000000  0.0000000000  0.0521600000  0.0000000000 -0.0044280000
  0.2013690000  0.4418460000 -2.1707150000  0.0938620000  0.3071310000 -0.1428790000  0.0249210000 -1.4734530000  0.0111480000
  0.3671590000  0.6748660000  0.8373460000  0.4324000000  0.1544080000 -0.4269560000  0.7002030000 -1.1461020000 -0.0219740000
  0.8288860000 -0.0461750000 -0.4052450000  0.0825230000  0.4054480000 -0.3608370000  0.2643380000 -0.7067390000  0.0027720000
  0.9661730000 -0.4724630000  1.5558220000  0.0864110000 -0.4312530000  0.4374990000  0.5777380000  0.7909100000  0.0005610000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
I   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 3 3 2
  0.0500000000  0.0000000000  0.0000000000  0.6896450000  0.0000000000  0.0000000000 -0.1641570000  0.0000000000 -0.0617700000
  0.0830150000  0.1477010000  2.0992000000 -0.6056640000  0.1514520000  1.9464280000  0.1597360000 -0.5177500000 -0.1926360000
  0.1292930000  0.0000000000  0.0000000000  0.1115940000  0.0000000000  0.0000000000 -0.0177100000  0.0000000000  0.1257380000
  0.2013690000  0.4418460000 -2.1707150000  0.0495080000  0.3071310000 -0.1428790000  0.0081480000 -1.4734530000 -0.7437350000
  0.3671590000  0.6748660000  0.8373460000  0.0097380000  0.1544080000 -0.4269560000 -0.0006560000 -1.1461020000  0.0725340000
  0.8288860000 -0.0461750000 -0.4052450000  0.0325920000  0.4054480000 -0.3608370000  0.0010420000 -0.7067390000 -0.0091880000
  0.9661730000 -0.4724630000  1.5558220000  0.0245470000 -0.4312530000  0.4374990000  0.0010030000  0.7909100000  0.0949650000

# average deviation of 5 lowest BSE exc. energies of  ICl, IH, I2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
I   aug-DZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 6 3 3 2 1
 0.083015  0.147701  2.099200  0.544883  0.151452  1.946428 -0.683278 -0.517750  0.146289 -0.129654
 0.129293  0.000000  0.000000 -1.161517  0.000000  0.000000  0.052160  0.000000 -0.004428  0.121324
 0.201369  0.441846 -2.170715  0.093862  0.307131 -0.142879  0.024921 -1.473453  0.011148  0.582894
 0.367159  0.674866  0.837346  0.432400  0.154408 -0.426956  0.700203 -1.146102 -0.021974  0.094009
 0.828886 -0.046175 -0.405245  0.082523  0.405448 -0.360837  0.264338 -0.706739  0.002772  0.097415
 0.966173 -0.472463  1.555822  0.086411 -0.431253  0.437499  0.577738  0.790910  0.000561  0.014033

# average deviation of 5 lowest BSE exc. energies of  ICl, IH, I2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
I   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 3 3 2 1
 0.050000  0.000000  0.000000  0.689645  0.000000  0.000000 -0.164157  0.000000 -0.061770  0.520607
 0.083015  0.147701  2.099200 -0.605664  0.151452  1.946428  0.159736 -0.517750 -0.192636  0.711315
 0.129293  0.000000  0.000000  0.111594  0.000000  0.000000 -0.017710  0.000000  0.125738  0.181629
 0.201369  0.441846 -2.170715  0.049508  0.307131 -0.142879  0.008148 -1.473453 -0.743735 -0.037639
 0.367159  0.674866  0.837346  0.009738  0.154408 -0.426956 -0.000656 -1.146102  0.072534 -1.084005
 0.828886 -0.046175 -0.405245  0.032592  0.405448 -0.360837  0.001042 -0.706739 -0.009188 -2.437006
 0.966173 -0.472463  1.555822  0.024547 -0.431253  0.437499  0.001003  0.790910  0.094965  0.045712

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
I   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0500000000  0.0000000000  0.0000000000  0.0000000000  0.3023960000  0.0000000000  0.0000000000  0.0000000000  0.4482100000  0.0000000000  0.0000000000  0.3316860000  0.0000000000  0.0153510000
  0.0867580000  0.8286290000 -0.2646470000  0.4851410000 -0.0434180000  0.4141340000  0.0083280000  0.9095800000  0.0026700000 -0.0574680000  0.9800780000-30.4191790000 -0.0069510000 -0.4218850000
  0.2372570000 -0.3348600000  0.4027690000  0.7031470000  0.0086330000  0.9091930000 -0.0305440000 -0.4117160000  0.1090380000 -0.3271010000 -0.1936660000 -8.9735390000  0.2547440000 -1.9138260000
  0.8034520000  0.4005890000  0.5339250000 -0.4952970000  0.0052280000  0.0424050000  0.7069000000 -0.0513140000 -0.0447020000 -0.6903340000  0.0350320000  0.7738990000  0.7461130000  0.0040600000
  0.8672200000 -0.2019180000 -0.6947400000 -0.1578100000  0.0037730000  0.0080030000 -0.7066050000 -0.0228190000  0.0034500000  0.6427600000  0.0266960000  0.1165880000 -0.6151200000  0.0860600000

# average deviation of 5 lowest BSE exc. energies of  ICl, IH, I2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.08 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
I   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.050000  0.000000  0.000000  0.000000  0.302396  0.000000  0.000000  0.000000  0.448210  0.000000  0.000000  0.331686  0.000000  0.015351  0.000443
 0.086758  0.828629 -0.264647  0.485141 -0.043418  0.414134  0.008328  0.909580  0.002670 -0.057468  0.980078 -30.419179 -0.006951 -0.421885 -0.011157
 0.237257 -0.334860  0.402769  0.703147  0.008633  0.909193 -0.030544 -0.411716  0.109038 -0.327101 -0.193666 -8.973539  0.254744 -1.913826  0.172774
 0.803452  0.400589  0.533925 -0.495297  0.005228  0.042405  0.706900 -0.051314 -0.044702 -0.690334  0.035032  0.773899  0.746113  0.004060  0.179955
 0.867220 -0.201918 -0.694740 -0.157810  0.003773  0.008003 -0.706605 -0.022819  0.003450  0.642760  0.026696  0.116588 -0.615120  0.086060  0.006542

# average deviation of 5 lowest BSE exc. energies of  Kr5, Kr6, Kr4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.06 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Xe  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.050000  0.000000  0.153192  0.000000  0.675632  3.332049
 0.096899 -0.148160 -0.048352  0.213921 -0.009377 -0.687337
 0.171464  0.008585 -0.004554  0.284691  0.005626  1.408197
 0.277809 -0.853454 -0.001263  0.556607 -0.623719 -0.031509
 0.666666 -0.333303 -0.000390  0.584859 -0.230196  0.047062
 1.060135  0.595087 -0.001296 -0.455563 -87.557325  0.082275

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Xe  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0500000000  0.0000000000  0.0000000000  2.3609470000  0.0000000000  0.0000000000  0.9989810000  0.0000000000  1.1543780000
  0.0968990000 -0.1481600000  2.0272100000  0.0412520000  0.2139210000  2.0180390000 -1.0870360000  0.5703720000  4.1339030000
  0.1714640000  0.0085850000 -2.4387820000  0.0728360000  0.2846910000 -1.0367780000  0.0010590000 -2.0608310000  0.3286410000
  0.2778090000 -0.8534540000  0.8433330000 -0.6276920000  0.5566070000  0.4213900000  0.0698800000 -0.6901460000 -1.1188060000
  0.6666660000 -0.3333030000 -0.7005140000  0.1129820000  0.5848590000 -0.6376220000  0.0001000000 -0.8617180000  0.1000000000
  1.0601350000  0.5950870000  1.1594980000  0.1000000000 -0.4555630000  0.3416420000  0.0001000000  0.4620000000  0.1000000000

# average deviation of 5 lowest BSE exc. energies of  Kr5, Kr6, Kr4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.03 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Xe  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.050000  0.000000  0.000000  2.360947  0.000000  0.000000  0.998981  0.000000  1.154378 -0.800449
 0.096899 -0.148160  2.027210  0.041252  0.213921  2.018039 -1.087036  0.570372  4.133903  0.606190
 0.171464  0.008585 -2.438782  0.072836  0.284691 -1.036778  0.001059 -2.060831  0.328641  0.100122
 0.277809 -0.853454  0.843333 -0.627692  0.556607  0.421390  0.069880 -0.690146 -1.118806 -0.018004
 0.666666 -0.333303 -0.700514  0.112982  0.584859 -0.637622  0.000100 -0.861718  0.100000  0.100000
 1.060135  0.595087  1.159498  0.100000 -0.455563  0.341642  0.000100  0.462000  0.100000  0.100000

# average deviation of 5 lowest BSE exc. energies of  CsH, CsF, CsO for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 1.73 eV
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
Cs  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 7 3 2
 0.026691  0.280660  1.173264  1.058077  0.011885  3.579495
 0.063240  0.000000  0.000000  1.718034  0.000000  1.100579
 0.149837 -0.141743  0.078136 -0.402716  0.344476 -0.163308
 0.332486 -0.512310 -0.480608 -0.084072  0.336498  0.163917
 0.666654 -0.489377  0.118067  0.092337  0.500190  0.066794
 0.913482  0.358345 -0.098255  0.097698 -0.016243  0.100000
 1.000866  0.280322  0.098179  0.099999 -0.360207  0.100023

# average deviation of 5 lowest BSE exc. energies of  CsF, CsO, CsH for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.51 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Cs  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 7 3 2 1
 0.026691  0.280660  1.173264  0.125886  0.011885  0.329718  0.877526
 0.063240  0.000000  0.000000 -0.004091  0.000000  0.000058  0.096046
 0.149837 -0.141743  0.078136 -0.001308  0.344476  0.000100  0.099936
 0.332486 -0.512310 -0.480608  0.007084  0.336498  0.000046  0.099992
 0.666654 -0.489377  0.118067  0.000100  0.500190 -0.000373  0.099880
 0.913482  0.358345 -0.098255  0.000232 -0.016243  0.000100  0.099996
 1.000866  0.280322  0.098179  0.000120 -0.360207  0.000100  0.355811

# average deviation of 5 lowest BSE exc. energies of  CsF, CsO, CsH for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.29 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Cs  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 7 3 2 1
 0.018000  0.000000  0.000000  0.936774  0.000000  0.103158  0.210638
 0.026691  0.280660  1.173264 -0.541522  0.011885  0.067655  0.239479
 0.149837 -0.141743  0.078136  0.096971  0.344476  0.001701  0.065055
 0.332486 -0.512310 -0.480608 -0.031140  0.336498 -0.000809  0.004877
 0.666654 -0.489377  0.118067  0.000955  0.500190 -0.002375  0.001646
 0.913482  0.358345 -0.098255  0.000801 -0.016243 -0.000002  0.000985
 1.000866  0.280322  0.098179  0.001001 -0.360207 -0.000055 -0.001908

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Cs  aug-DZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 7 4 3 2
  0.0266910000  0.2806600000  1.1732640000  1.1782670000 -0.5075800000  0.0118850000  1.1068180000 -0.5372210000  0.3883900000 -0.2650510000
  0.0632400000  0.0000000000  0.0000000000  0.0000000000 -1.5741660000  0.0000000000  0.0000000000 15.4702930000  0.0000000000 -0.1855290000
  0.1498370000 -0.1417430000  0.0781360000 -3.4449960000  0.1791580000  0.3444760000 -0.0765350000  3.5079580000 -0.6695350000  0.0010000000
  0.3324860000 -0.5123100000 -0.4806080000  3.0431380000  0.0998500000  0.3364980000 -0.0361020000 -2.3105130000 -0.5355310000 -0.0369370000
  0.6666540000 -0.4893770000  0.1180670000 -0.6594420000  0.0735420000  0.5001900000 -0.1322360000  0.0990830000 -0.2404470000  0.0028090000
  0.9134820000  0.3583450000 -0.0982550000  0.3301040000  0.1254100000 -0.0162430000  0.0847650000  0.0820570000  0.0719450000  0.0010000000
  1.0008660000  0.2803220000  0.0981790000  0.0311420000  0.0999670000 -0.3602070000  0.0023360000  0.0999980000  0.1476970000  0.0010000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Cs  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 4 3 2
  0.0180000000  0.0000000000  0.0000000000  0.0000000000 -0.7551320000  0.0000000000  0.0000000000  0.4677980000  0.0000000000 -1.9289720000
  0.0266910000  0.2806600000  1.1732640000  1.1782670000  0.1107440000  0.0118850000  1.1068180000 -0.0110890000  0.3883900000  0.1009010000
  0.1498370000 -0.1417430000  0.0781360000 -3.4449960000  0.0100250000  0.3444760000 -0.0765350000  0.0026130000 -0.6695350000 -0.2077530000
  0.3324860000 -0.5123100000 -0.4806080000  3.0431380000  0.0099000000  0.3364980000 -0.0361020000 -0.0185530000 -0.5355310000  1.5630340000
  0.6666540000 -0.4893770000  0.1180670000 -0.6594420000  0.0058300000  0.5001900000 -0.1322360000  0.0001100000 -0.2404470000 -0.4918190000
  0.9134820000  0.3583450000 -0.0982550000  0.3301040000  0.0116560000 -0.0162430000  0.0847650000  0.0000310000  0.0719450000  0.0466780000
  1.0008660000  0.2803220000  0.0981790000  0.0311420000  0.0115460000 -0.3602070000  0.0023360000  0.0001000000  0.1476970000  0.0764700000

# average deviation of 5 lowest BSE exc. energies of  CsF, CsO, CsH for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.49 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Cs  aug-DZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 7 4 3 2 1
 0.026691  0.280660  1.173264  1.178267 -0.507580  0.011885  1.106818 -0.537221  0.388390 -0.265051 -1.828599
 0.063240  0.000000  0.000000  0.000000 -1.574166  0.000000  0.000000 15.470293  0.000000 -0.185529  0.142592
 0.149837 -0.141743  0.078136 -3.444996  0.179158  0.344476 -0.076535  3.507958 -0.669535  0.001000 18.552006
 0.332486 -0.512310 -0.480608  3.043138  0.099850  0.336498 -0.036102 -2.310513 -0.535531 -0.036937  2.264884
 0.666654 -0.489377  0.118067 -0.659442  0.073542  0.500190 -0.132236  0.099083 -0.240447  0.002809  0.011459
 0.913482  0.358345 -0.098255  0.330104  0.125410 -0.016243  0.084765  0.082057  0.071945  0.001000  0.098819
 1.000866  0.280322  0.098179  0.031142  0.099967 -0.360207  0.002336  0.099998  0.147697  0.001000  0.097556

# average deviation of 5 lowest BSE exc. energies of  CsF, CsO, CsH for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.46 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Cs  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 4 3 2 1
 0.018000  0.000000  0.000000  0.000000 -0.755132  0.000000  0.000000  0.467798  0.000000 -1.928972  3.396612
 0.026691  0.280660  1.173264  1.178267  0.110744  0.011885  1.106818 -0.011089  0.388390  0.100901 -0.927188
 0.149837 -0.141743  0.078136 -3.444996  0.010025  0.344476 -0.076535  0.002613 -0.669535 -0.207753  0.128430
 0.332486 -0.512310 -0.480608  3.043138  0.009900  0.336498 -0.036102 -0.018553 -0.535531  1.563034 -0.081470
 0.666654 -0.489377  0.118067 -0.659442  0.005830  0.500190 -0.132236  0.000110 -0.240447 -0.491819  0.060768
 0.913482  0.358345 -0.098255  0.330104  0.011656 -0.016243  0.084765  0.000031  0.071945  0.046678  0.081647
 1.000866  0.280322  0.098179  0.031142  0.011546 -0.360207  0.002336  0.000100  0.147697  0.076470  0.083759

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
Cs  aug-TZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 7 5 4 3
  0.0324200000  0.8628330000 -0.1854600000  0.4502460000  0.0829420000  0.1008290000 -0.3879740000  0.8972830000 -0.1084030000 -1.5407790000 -0.4009300000  0.8134440000  0.7874620000
  0.0551570000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.7962290000  0.0000000000  0.0000000000  0.0000000000 45.2592230000  0.0000000000  0.0000000000 -0.5959030000
  0.0938410000  0.3629060000  0.0562880000 -0.8075250000  0.2805190000  0.1639960000  0.0709340000  0.2484800000  0.3754320000 -2.6844770000 -0.6611250000 -0.0375610000  0.2173040000
  0.2480740000 -0.2580390000  0.2768850000  0.3771170000  0.5092430000  0.0932980000  0.5166890000  0.1589810000 -0.7282930000  0.1000000000 -0.4911500000 -0.5527780000 -0.0355150000
  0.5688610000 -0.0415580000  0.1680010000  0.0507260000  0.1522800000  0.0667210000  0.3400750000  0.1174340000  0.5307110000  0.1731070000 -0.1823980000 -0.1682220000  0.0100000000
  1.8023540000 -0.1827710000 -0.7397430000 -0.0196180000  0.6097850000  0.0000000000 -0.5522300000 -0.2466050000 -0.1430090000  0.0000000000  0.2874690000  0.0307110000  0.0000000000
  2.0358670000  0.1486690000  0.5570700000  0.0026990000  0.5099750000  0.0000000000  0.3960660000  0.1823770000  0.1215870000  0.0000000000 -0.2122080000  0.0457420000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
Cs  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 5 4 3
  0.0200000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.3574620000  0.0000000000  0.0000000000  0.0000000000  0.6705870000  0.0000000000  0.0000000000  0.2547510000
  0.0324200000  0.8628330000 -0.1854600000  0.4502460000  0.0829420000 -0.0051770000 -0.3879740000  0.8972830000 -0.1084030000 -0.6246940000 -0.4009300000  0.8134440000 -0.1268480000
  0.0938410000  0.3629060000  0.0562880000 -0.8075250000  0.2805190000 -0.0938680000  0.0709340000  0.2484800000  0.3754320000 -0.0158330000 -0.6611250000 -0.0375610000  0.0184510000
  0.2480740000 -0.2580390000  0.2768850000  0.3771170000  0.5092430000  0.0004820000  0.5166890000  0.1589810000 -0.7282930000 -0.0109310000 -0.4911500000 -0.5527780000 -0.0099430000
  0.5688610000 -0.0415580000  0.1680010000  0.0507260000  0.1522800000  0.0004110000  0.3400750000  0.1174340000  0.5307110000  0.0010000000 -0.1823980000 -0.1682220000  0.0010020000
  1.8023540000 -0.1827710000 -0.7397430000 -0.0196180000  0.6097850000  0.0000000000 -0.5522300000 -0.2466050000 -0.1430090000  0.0000000000  0.2874690000  0.0307110000  0.0000000000
  2.0358670000  0.1486690000  0.5570700000  0.0026990000  0.5099750000  0.0000000000  0.3960660000  0.1823770000  0.1215870000  0.0000000000 -0.2122080000  0.0457420000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  CsF, CsO, CsH for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.44 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
Cs  aug-TZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 7 5 4 3 1
 0.032420  0.862833 -0.185460  0.450246  0.082942  0.100829 -0.387974  0.897283 -0.108403 -1.540779 -0.400930  0.813444  0.787462 -0.072404
 0.055157  0.000000  0.000000  0.000000  0.000000 -0.796229  0.000000  0.000000  0.000000 45.259223  0.000000  0.000000 -0.595903  0.054616
 0.093841  0.362906  0.056288 -0.807525  0.280519  0.163996  0.070934  0.248480  0.375432 -2.684477 -0.661125 -0.037561  0.217304  0.490430
 0.248074 -0.258039  0.276885  0.377117  0.509243  0.093298  0.516689  0.158981 -0.728293  0.100000 -0.491150 -0.552778 -0.035515  0.916118
 0.568861 -0.041558  0.168001  0.050726  0.152280  0.066721  0.340075  0.117434  0.530711  0.173107 -0.182398 -0.168222  0.010000 -0.102457
 1.802354 -0.182771 -0.739743 -0.019618  0.609785  0.000000 -0.552230 -0.246605 -0.143009  0.000000  0.287469  0.030711  0.000000  0.000000
 2.035867  0.148669  0.557070  0.002699  0.509975  0.000000  0.396066  0.182377  0.121587  0.000000 -0.212208  0.045742  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  CsF, CsO, CsH for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.28 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
Cs  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 5 4 3 1
 0.020000  0.000000  0.000000  0.000000  0.000000  0.357462  0.000000  0.000000  0.000000  0.670587  0.000000  0.000000  0.254751 -0.202423
 0.032420  0.862833 -0.185460  0.450246  0.082942 -0.005177 -0.387974  0.897283 -0.108403 -0.624694 -0.400930  0.813444 -0.126848 -0.152454
 0.093841  0.362906  0.056288 -0.807525  0.280519 -0.093868  0.070934  0.248480  0.375432 -0.015833 -0.661125 -0.037561  0.018451  0.623147
 0.248074 -0.258039  0.276885  0.377117  0.509243  0.000482  0.516689  0.158981 -0.728293 -0.010931 -0.491150 -0.552778 -0.009943  1.486393
 0.568861 -0.041558  0.168001  0.050726  0.152280  0.000411  0.340075  0.117434  0.530711  0.001000 -0.182398 -0.168222  0.001002 -0.262106
 1.802354 -0.182771 -0.739743 -0.019618  0.609785  0.000000 -0.552230 -0.246605 -0.143009  0.000000  0.287469  0.030711  0.000000  0.000000
 2.035867  0.148669  0.557070  0.002699  0.509975  0.000000  0.396066  0.182377  0.121587  0.000000 -0.212208  0.045742  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  BaH2, BaF2, BaO, BaS for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 1.20 eV
# basis set size: 3 s-functions, 2 p-functions, making in total 9 basis functions
Ba  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 7 3 2
 0.038868 -0.097599  1.388752  0.267184  0.001686  0.543074
 0.080325  0.000000  0.000000 -0.214517  0.000000  0.208602
 0.166001  0.112796  0.080178  0.433509 -0.129414  0.001000
 0.409515  0.587584 -0.829785  0.101334 -0.199997 -0.006639
 0.923816  0.534778 -0.187597  0.100000 -0.513378  0.001000
 1.042416 -0.548867  0.303553  0.100000  0.581707  0.001000
 1.099107 -0.265978  0.133167  0.100000 -0.076121  0.001000

# average deviation of 5 lowest BSE exc. energies of  BaS, BaF2, BaO, BaH2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 3 s-functions, 2 p-functions, 1 d-function, making in total 14 basis functions
Ba  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 7 3 2 1
 0.038868 -0.097599  1.388752  0.303852  0.001686  2.784666  0.153559
 0.080325  0.000000  0.000000 -0.207084  0.000000  4.946182  0.076774
 0.166001  0.112796  0.080178  0.009882 -0.129414 -2.253858  0.003088
 0.409515  0.587584 -0.829785  0.018509 -0.199997 -1.204318 -0.001529
 0.923816  0.534778 -0.187597  0.067803 -0.513378  0.049701  0.000647
 1.042416 -0.548867  0.303553 -0.004327  0.581707  0.100281  0.000727
 1.099107 -0.265978  0.133167 -0.002035 -0.076121  0.100000  0.001100

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Ba  aug-DZVP-MOLOPT-GTH-tier-1-SR
1
2 0 2 7 4 3 2
  0.0388680000 -0.0975990000  1.3887520000 -1.4062850000 -0.9682180000  0.0016860000  0.8067880000 -0.1868690000 -0.5037510000  0.1604200000
  0.0803250000  0.0000000000  0.0000000000  0.0000000000101.2196190000  0.0000000000  0.0000000000  0.1127450000  0.0000000000  0.0677960000
  0.1660010000  0.1127960000  0.0801780000  3.5591050000-52.2274790000 -0.1294140000  0.0130360000 -0.0045160000 -1.3079970000  0.0352470000
  0.4095150000  0.5875840000 -0.8297850000 -3.8397460000  0.1564010000 -0.1999970000 -0.3987610000  0.0046440000 -1.1038310000 -0.0040170000
  0.9238160000  0.5347780000 -0.1875970000  0.9556820000  0.1154320000 -0.5133780000 -0.1126040000  0.0001070000 -0.3250850000  0.0001000000
  1.0424160000 -0.5488670000  0.3035530000 -0.4577200000  0.1000000000  0.5817070000  0.0348980000  0.0001000000 -0.0518840000  0.0001000000
  1.0991070000 -0.2659780000  0.1331670000  0.2908760000  0.1000000000 -0.0761210000  0.1560540000  0.0001000000  0.4570910000  0.0001000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, making in total 23 basis functions
Ba  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 7 4 3 2
  0.0250000000  0.0000000000  0.0000000000  0.0000000000 -0.5592460000  0.0000000000  0.0000000000  0.8896940000  0.0000000000  0.7594860000
  0.0388680000 -0.0975990000  1.3887520000 -1.4062850000  0.0267570000  0.0016860000  0.8067880000 -0.4521040000 -0.5037510000  0.7640720000
  0.1660010000  0.1127960000  0.0801780000  3.5591050000  0.0125410000 -0.1294140000  0.0130360000 -0.0046670000 -1.3079970000  0.0018290000
  0.4095150000  0.5875840000 -0.8297850000 -3.8397460000  0.0077570000 -0.1999970000 -0.3987610000 -0.0157930000 -1.1038310000 -0.2255430000
  0.9238160000  0.5347780000 -0.1875970000  0.9556820000  0.0103860000 -0.5133780000 -0.1126040000 -0.0005460000 -0.3250850000  0.0002100000
  1.0424160000 -0.5488670000  0.3035530000 -0.4577200000  0.0100010000  0.5817070000  0.0348980000 -0.0001310000 -0.0518840000  0.0001000000
  1.0991070000 -0.2659780000  0.1331670000  0.2908760000  0.0100000000 -0.0761210000  0.1560540000  0.0001000000  0.4570910000  0.0001000000

# average deviation of 5 lowest BSE exc. energies of  BaS, BaF2, BaO, BaH2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.28 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Ba  aug-DZVP-MOLOPT-GTH-tier-2-SR
1
2 0 3 7 4 3 2 1
 0.038868 -0.097599  1.388752 -1.406285 -0.968218  0.001686  0.806788 -0.186869 -0.503751  0.160420  0.244553
 0.080325  0.000000  0.000000  0.000000 101.219619  0.000000  0.000000  0.112745  0.000000  0.067796  2.467829
 0.166001  0.112796  0.080178  3.559105 -52.227479 -0.129414  0.013036 -0.004516 -1.307997  0.035247  8.390063
 0.409515  0.587584 -0.829785 -3.839746  0.156401 -0.199997 -0.398761  0.004644 -1.103831 -0.004017  1.424383
 0.923816  0.534778 -0.187597  0.955682  0.115432 -0.513378 -0.112604  0.000107 -0.325085  0.000100  0.100000
 1.042416 -0.548867  0.303553 -0.457720  0.100000  0.581707  0.034898  0.000100 -0.051884  0.000100  0.100000
 1.099107 -0.265978  0.133167  0.290876  0.100000 -0.076121  0.156054  0.000100  0.457091  0.000100  0.100000

# average deviation of 5 lowest BSE exc. energies of  BaS, BaF2, BaO, BaH2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 4 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 30 basis functions
Ba  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 7 4 3 2 1
 0.025000  0.000000  0.000000  0.000000 -0.559246  0.000000  0.000000  0.889694  0.000000  0.759486  0.061304
 0.038868 -0.097599  1.388752 -1.406285  0.026757  0.001686  0.806788 -0.452104 -0.503751  0.764072  0.239776
 0.166001  0.112796  0.080178  3.559105  0.012541 -0.129414  0.013036 -0.004667 -1.307997  0.001829  3.128593
 0.409515  0.587584 -0.829785 -3.839746  0.007757 -0.199997 -0.398761 -0.015793 -1.103831 -0.225543  0.287003
 0.923816  0.534778 -0.187597  0.955682  0.010386 -0.513378 -0.112604 -0.000546 -0.325085  0.000210  0.062268
 1.042416 -0.548867  0.303553 -0.457720  0.010001  0.581707  0.034898 -0.000131 -0.051884  0.000100  0.075601
 1.099107 -0.265978  0.133167  0.290876  0.010000 -0.076121  0.156054  0.000100  0.457091  0.000100  0.100000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, making in total 32 basis functions
Ba  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 5 4 3
  0.0383820000  0.0042670000  0.8034540000 -0.5480560000  0.2313730000 -1.0044770000  0.0717060000  0.9102710000  0.4060570000  0.3050190000  0.4292770000  0.0653780000  0.1599940000
  0.0616510000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.3717000000  0.0000000000  0.0000000000  0.0000000000  0.0950570000  0.0000000000  0.0000000000  0.0267430000
  0.0990270000 -0.0158820000  0.5347370000  0.7930820000  0.0053210000 -0.1359070000 -0.0086030000  0.2593960000 -0.5496380000  0.7137010000  0.5653950000  0.1662640000  0.0818840000
  0.2709980000  0.0132810000 -0.1470430000 -0.1544890000  0.0476910000  0.0835800000 -0.1454750000  0.0112140000  0.0504980000  0.0782350000  0.2189900000  0.2349830000  0.0913320000
  0.8767460000  0.4684940000  0.0195440000 -0.1822300000 -0.4943400000  0.0690740000 -0.4659590000 -0.1957590000  0.4927430000  0.1023790000 -0.5635560000  0.1941330000  0.0783830000
  0.9196680000 -0.8112660000 -0.0830320000 -0.1016400000  0.0750080000  0.1013580000 -0.3696560000  0.2436370000 -0.5363140000  0.1021270000  0.2343900000  0.5837440000  0.1045350000
  0.9581090000  0.3491630000 -0.1990490000  0.0570040000  0.8331660000  2.6879290000  0.7873110000 -0.0794640000  0.0061570000  2.6879290000  0.2748800000 -0.7310410000  2.6879290000

# average deviation of 5 lowest BSE exc. energies of  BaS, BaF2, BaO, BaH2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 5 s-functions, 4 p-functions, 3 d-functions, 1 f-function, making in total 39 basis functions
Ba  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 5 4 3 1
 0.038382  0.004267  0.803454 -0.548056  0.231373 -1.004477  0.071706  0.910271  0.406057  0.305019  0.429277  0.065378  0.159994 -0.195257
 0.061651  0.000000  0.000000  0.000000  0.000000  0.371700  0.000000  0.000000  0.000000  0.095057  0.000000  0.000000  0.026743  0.611749
 0.099027 -0.015882  0.534737  0.793082  0.005321 -0.135907 -0.008603  0.259396 -0.549638  0.713701  0.565395  0.166264  0.081884  2.857406
 0.270998  0.013281 -0.147043 -0.154489  0.047691  0.083580 -0.145475  0.011214  0.050498  0.078235  0.218990  0.234983  0.091332  0.841701
 0.876746  0.468494  0.019544 -0.182230 -0.494340  0.069074 -0.465959 -0.195759  0.492743  0.102379 -0.563556  0.194133  0.078383  0.017080
 0.919668 -0.811266 -0.083032 -0.101640  0.075008  0.101358 -0.369656  0.243637 -0.536314  0.102127  0.234390  0.583744  0.104535  0.100131
 0.958109  0.349163 -0.199049  0.057004  0.833166  2.687929  0.787311 -0.079464  0.006157  2.687929  0.274880 -0.731041  2.687929  2.687929

# average deviation of 5 lowest BSE exc. energies of  HfO, HfF2, HfF4, HfO2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.25 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Hf  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 3 2 2
 0.060258 -0.118019  0.917541  4.415134 -0.000081 -0.317073  0.138650 -4.460189
 0.105355  0.000000  0.000000 -10.315689  0.000000  0.080823  0.000000  0.073287
 0.184204 -0.116983  0.367518 -54.124847  0.006791 -0.000066  0.537885 -0.316064
 0.482781 -0.403766 -0.527116  3.002317  0.050913 -0.001314  0.563160  0.113940
 1.091215 -0.911502 -0.450098  0.180616  0.044171  0.001557  0.281226  0.364391
 2.597200 -0.135945  0.121001  0.000000  0.293386  0.000000  0.040717  0.000000
 2.671196  0.788939  0.166408  0.000000 -0.301974  0.000000 -0.047797  0.000000

# average deviation of 5 lowest BSE exc. energies of  HfF2, HfO2, HfF4, HfO for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Hf  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 3 2 2 1
 0.060258 -0.118019  0.917541 -1.291889 -0.000081  4.028723  0.138650  0.839373 -0.049973
 0.105355  0.000000  0.000000  9.246003  0.000000 -0.198570  0.000000  3.437783  0.077276
 0.184204 -0.116983  0.367518  5.814209  0.006791  0.101168  0.537885  1.581254  0.112516
 0.482781 -0.403766 -0.527116 -2.920588  0.050913  0.080702  0.563160  0.100015  0.118737
 1.091215 -0.911502 -0.450098  0.099438  0.044171  0.000158  0.281226  0.130187  0.097991
 2.597200 -0.135945  0.121001  0.000000  0.293386  0.000000  0.040717  0.000000  0.000000
 2.671196  0.788939  0.166408  0.000000 -0.301974  0.000000 -0.047797  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Hf  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0602580000 -0.1180190000  0.9175410000  1.8954840000  0.1698300000 -0.0000810000 -0.9471700000  0.9720760000  0.1386500000  0.9769810000  0.8851870000  1.1444170000  0.2885150000
  0.1053550000  0.0000000000  0.0000000000  0.0000000000  0.0080060000  0.0000000000  0.0000000000  0.0007020000  0.0000000000  0.0000000000  0.8074150000  0.0000000000  0.1017940000
  0.1842040000 -0.1169830000  0.3675180000 -3.1966700000 -0.0009550000  0.0067910000 -0.0505700000 -0.0193090000  0.5378850000 -0.6429670000  0.3700970000 -0.4023430000  0.0951840000
  0.4827810000 -0.4037660000 -0.5271160000  1.5678690000 -0.0051800000  0.0509130000 -0.2090550000 -0.0155250000  0.5631600000 -0.0614070000 -0.1987690000 -0.4482670000  0.3003600000
  1.0912150000 -0.9115020000 -0.4500980000 -0.5715360000  0.0087350000  0.0441710000 -0.1196720000 -0.0157330000  0.2812260000 -0.2600830000 -0.0007330000 -0.2398440000  0.1000130000
  2.5972000000 -0.1359450000  0.1210010000  0.5027110000  0.0000000000  0.2933860000 -0.1318140000  0.0000000000  0.0407170000  0.1210480000  0.0000000000 -0.1011270000  0.0000000000
  2.6711960000  0.7889390000  0.1664080000 -0.8080450000  0.0000000000 -0.3019740000  0.2006180000  0.0000000000 -0.0477970000 -0.5763580000  0.0000000000  0.1369650000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  HfF2, HfO2, HfF4, HfO for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Hf  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.060258 -0.118019  0.917541  1.895484  0.169830 -0.000081 -0.947170  0.972076  0.138650  0.976981  0.885187  1.144417  0.288515  0.048179
 0.105355  0.000000  0.000000  0.000000  0.008006  0.000000  0.000000  0.000702  0.000000  0.000000  0.807415  0.000000  0.101794  0.035205
 0.184204 -0.116983  0.367518 -3.196670 -0.000955  0.006791 -0.050570 -0.019309  0.537885 -0.642967  0.370097 -0.402343  0.095184  0.099340
 0.482781 -0.403766 -0.527116  1.567869 -0.005180  0.050913 -0.209055 -0.015525  0.563160 -0.061407 -0.198769 -0.448267  0.300360  0.232984
 1.091215 -0.911502 -0.450098 -0.571536  0.008735  0.044171 -0.119672 -0.015733  0.281226 -0.260083 -0.000733 -0.239844  0.100013  0.091681
 2.597200 -0.135945  0.121001  0.502711  0.000000  0.293386 -0.131814  0.000000  0.040717  0.121048  0.000000 -0.101127  0.000000  0.000000
 2.671196  0.788939  0.166408 -0.808045  0.000000 -0.301974  0.200618  0.000000 -0.047797 -0.576358  0.000000  0.136965  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Hf  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 5 4 4 3
  0.0590620000 -0.0794610000  0.9615680000  0.2304690000  0.0978800000 -0.0425820000 -0.0318460000 -0.8949530000  0.4157440000  2.3253940000  0.1272310000  0.8161640000  0.5592450000 -0.8334920000  0.0587590000  0.8209100000  0.1555570000
  0.1101440000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.1047870000  0.0000000000  0.0000000000  0.0000000000 -2.6052030000  0.0000000000  0.0000000000  0.0000000000 -0.0435380000  0.0000000000  0.0000000000  0.0192420000
  0.2054040000  0.1710490000  0.1127340000 -0.7515920000  0.5370220000  0.0730390000  0.0057490000 -0.3988740000 -0.9009520000 -0.4513980000  0.3305270000  0.3634880000 -0.6739730000  0.6832460000 -0.7246040000  0.4204620000  0.2279240000
  0.6039260000 -0.1990930000 -0.2494210000  0.5569090000  0.6629020000  0.2361890000  0.0993890000  0.1945310000  0.0656830000  0.8706790000  0.2909250000 -0.4354360000  0.4825300000  1.7787370000 -0.6747870000 -0.3853030000  0.1039800000
  2.0886470000 -0.6734010000  0.0089750000 -0.1897330000  0.3292140000  0.0000000000  0.7142660000 -0.0297360000  0.0815190000  0.0000000000  0.6561930000 -0.0894020000  0.0071760000  0.0000000000  0.1029170000 -0.0277530000  0.0000000000
  2.1760420000  0.6865280000  0.0196790000  0.1893340000  0.3926910000  0.0000000000 -0.6920250000  0.0351180000  0.0669550000  0.0000000000 -0.5994480000  0.0644590000 -0.0108830000  0.0000000000 -0.0746140000  0.0094990000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  HfF2, HfO2, HfF4, HfO for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.06 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Hf  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 5 4 4 3 1
 0.059062 -0.079461  0.961568  0.230469  0.097880 -0.042582 -0.031846 -0.894953  0.415744  2.325394  0.127231  0.816164  0.559245 -0.833492  0.058759  0.820910  0.155557 -0.026530
 0.110144  0.000000  0.000000  0.000000  0.000000 -0.104787  0.000000  0.000000  0.000000 -2.605203  0.000000  0.000000  0.000000 -0.043538  0.000000  0.000000  0.019242  0.362881
 0.205404  0.171049  0.112734 -0.751592  0.537022  0.073039  0.005749 -0.398874 -0.900952 -0.451398  0.330527  0.363488 -0.673973  0.683246 -0.724604  0.420462  0.227924 -0.038913
 0.603926 -0.199093 -0.249421  0.556909  0.662902  0.236189  0.099389  0.194531  0.065683  0.870679  0.290925 -0.435436  0.482530  1.778737 -0.674787 -0.385303  0.103980  1.956246
 2.088647 -0.673401  0.008975 -0.189733  0.329214  0.000000  0.714266 -0.029736  0.081519  0.000000  0.656193 -0.089402  0.007176  0.000000  0.102917 -0.027753  0.000000  0.000000
 2.176042  0.686528  0.019679  0.189334  0.392691  0.000000 -0.692025  0.035118  0.066955  0.000000 -0.599448  0.064459 -0.010883  0.000000 -0.074614  0.009499  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  TaF3, TaO2F for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.11 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Ta  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 3 2 2
 0.065634 -0.015351  0.839901  0.980507  0.000164  0.582944  0.101788  0.113159
 0.114941  0.000000  0.000000 -0.865002  0.000000 -0.028826  0.000000  0.077111
 0.201289 -0.023090  0.248901  0.099941 -0.015667  0.095346  0.298377  0.112045
 0.459026 -0.356340 -0.406417  0.099286 -0.108218 -0.046692  0.293416  0.078853
 1.000199 -0.863712 -0.568363  0.074425 -0.156084  0.099867  0.225370  0.092694
 2.777081 -0.000793  0.308252  0.000000 -0.366343  0.000000  0.111690  0.000000
 2.946056  0.481244 -0.039175  0.000000  0.388449  0.000000 -0.093115  0.000000

# average deviation of 5 lowest BSE exc. energies of  TaF3, TaO2F for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.30 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Ta  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 3 2 2 1
 0.065634 -0.015351  0.839901  0.271740  0.000164 -0.296223  0.101788  0.146570 -0.041089
 0.114941  0.000000  0.000000 -0.014038  0.000000 -0.605051  0.000000  0.389224  0.134562
 0.201289 -0.023090  0.248901  0.001130 -0.015667 24.679052  0.298377  0.672470  0.572980
 0.459026 -0.356340 -0.406417 -0.041371 -0.108218 13.144395  0.293416 -0.049703  0.282791
 1.000199 -0.863712 -0.568363 -0.011026 -0.156084 -7.039960  0.225370  0.058591  0.128879
 2.777081 -0.000793  0.308252  0.000000 -0.366343  0.000000  0.111690  0.000000  0.000000
 2.946056  0.481244 -0.039175  0.000000  0.388449  0.000000 -0.093115  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Ta  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0656340000 -0.0153510000  0.8399010000  2.2077860000  1.6943930000  0.0001640000  1.0133580000  0.2846170000  0.1017880000  1.2396440000  3.6546700000  0.7941850000  0.9689910000
  0.1149410000  0.0000000000  0.0000000000  0.0000000000 -1.1458670000  0.0000000000  0.0000000000 -0.0173920000  0.0000000000  0.0000000000 -0.2248120000  0.0000000000 28.2530890000
  0.2012890000 -0.0230900000  0.2489010000 -3.2030110000 -3.6183750000 -0.0156670000  0.5412760000 -0.7925930000  0.2983770000 -0.0834130000 -4.5959230000 -0.8193270000184.9547090000
  0.4590260000 -0.3563400000 -0.4064170000  1.7170960000 -1.6605760000 -0.1082180000  0.0959870000 -0.2224060000  0.2934160000 -0.1813980000  4.9077690000 -0.6450200000  0.0137650000
  1.0001990000 -0.8637120000 -0.5683630000 -0.0777430000  1.6098830000 -0.1560840000 -0.0417400000  0.0371350000  0.2253700000 -0.2950200000  0.3156000000 -0.4705240000 -0.0018510000
  2.7770810000 -0.0007930000  0.3082520000  0.4032860000  0.0000000000 -0.3663430000  0.0473430000  0.0000000000  0.1116900000  0.0511970000  0.0000000000 -0.0152400000  0.0000000000
  2.9460560000  0.4812440000 -0.0391750000 -0.2193890000  0.0000000000  0.3884490000 -0.1079390000  0.0000000000 -0.0931150000 -0.0508000000  0.0000000000  0.0719270000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TaF3, TaO2F for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.24 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Ta  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.065634 -0.015351  0.839901  2.207786  1.694393  0.000164  1.013358  0.284617  0.101788  1.239644  3.654670  0.794185  0.968991 -0.090841
 0.114941  0.000000  0.000000  0.000000 -1.145867  0.000000  0.000000 -0.017392  0.000000  0.000000 -0.224812  0.000000 28.253089  0.022426
 0.201289 -0.023090  0.248901 -3.203011 -3.618375 -0.015667  0.541276 -0.792593  0.298377 -0.083413 -4.595923 -0.819327 184.954709  0.253999
 0.459026 -0.356340 -0.406417  1.717096 -1.660576 -0.108218  0.095987 -0.222406  0.293416 -0.181398  4.907769 -0.645020  0.013765  0.492668
 1.000199 -0.863712 -0.568363 -0.077743  1.609883 -0.156084 -0.041740  0.037135  0.225370 -0.295020  0.315600 -0.470524 -0.001851  0.077375
 2.777081 -0.000793  0.308252  0.403286  0.000000 -0.366343  0.047343  0.000000  0.111690  0.051197  0.000000 -0.015240  0.000000  0.000000
 2.946056  0.481244 -0.039175 -0.219389  0.000000  0.388449 -0.107939  0.000000 -0.093115 -0.050800  0.000000  0.071927  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Ta  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3
  0.0543560000 -0.4322560000  0.8526640000  0.1964300000  0.2167260000  0.0004470000 -0.1396650000  0.3890810000  0.7574650000  1.3358880000 -0.1308320000  0.6829110000 -0.3016690000  0.1532670000  0.1123700000  0.0420580000 -0.5835250000
  0.0963950000  0.0000000000  0.0000000000  0.0000000000  0.0000000000  4.2278930000  0.0000000000  0.0000000000  0.0000000000  0.7847630000  0.0000000000  0.0000000000  0.0000000000  0.1863730000  0.0000000000  0.0000000000  0.1005130000
  0.1709480000 -0.7171140000 -0.2189810000 -0.4193510000 -0.1457510000 -1.3983930000 -0.2977470000  0.7489030000 -0.1160460000 -1.5364950000  0.3199920000  0.7060420000  0.1194550000  0.0721840000 -0.4539970000  0.5619820000  4.6718540000
  0.4479240000 -0.0439110000 -0.2844170000  0.1301800000  0.9257910000  0.0999050000 -0.2604370000 -0.1670590000 -0.2808550000  0.6400730000  0.7873850000 -0.1732040000 -0.5242890000  0.1820810000 -0.8725220000 -0.1596120000  0.0902710000
  1.0501830000 -0.4670610000 -0.3014370000  0.2380110000  0.0194130000  0.1068620000 -0.2852150000 -0.4969750000  0.5472800000  0.0424990000  0.4341040000  0.0373280000  0.7863860000  0.1358050000 -0.1370230000 -0.8088060000  0.0946250000
  3.1193160000  0.2563490000  0.2306420000 -0.6344370000  0.2222170000  0.0000000000 -0.5712680000 -0.0422830000 -0.1550910000  0.0000000000  0.2031600000 -0.0481610000 -0.0372520000  0.0000000000 -0.0158960000  0.0416120000  0.0000000000
  3.2844060000  0.1145170000 -0.0075860000  0.5562860000 -0.1579220000  0.0000000000  0.6452280000  0.1052600000  0.1016500000  0.0000000000 -0.1754790000  0.0377420000 -0.0075190000  0.0000000000  0.0306130000  0.0321370000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TaF3, TaO2F for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.20 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Ta  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1
 0.054356 -0.432256  0.852664  0.196430  0.216726  0.000447 -0.139665  0.389081  0.757465  1.335888 -0.130832  0.682911 -0.301669  0.153267  0.112370  0.042058 -0.583525 -0.079258
 0.096395  0.000000  0.000000  0.000000  0.000000  4.227893  0.000000  0.000000  0.000000  0.784763  0.000000  0.000000  0.000000  0.186373  0.000000  0.000000  0.100513  0.034697
 0.170948 -0.717114 -0.218981 -0.419351 -0.145751 -1.398393 -0.297747  0.748903 -0.116046 -1.536495  0.319992  0.706042  0.119455  0.072184 -0.453997  0.561982  4.671854  0.099628
 0.447924 -0.043911 -0.284417  0.130180  0.925791  0.099905 -0.260437 -0.167059 -0.280855  0.640073  0.787385 -0.173204 -0.524289  0.182081 -0.872522 -0.159612  0.090271  0.577180
 1.050183 -0.467061 -0.301437  0.238011  0.019413  0.106862 -0.285215 -0.496975  0.547280  0.042499  0.434104  0.037328  0.786386  0.135805 -0.137023 -0.808806  0.094625  0.099989
 3.119316  0.256349  0.230642 -0.634437  0.222217  0.000000 -0.571268 -0.042283 -0.155091  0.000000  0.203160 -0.048161 -0.037252  0.000000 -0.015896  0.041612  0.000000  0.000000
 3.284406  0.114517 -0.007586  0.556286 -0.157922  0.000000  0.645228  0.105260  0.101650  0.000000 -0.175479  0.037742 -0.007519  0.000000  0.030613  0.032137  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  WCO6, WF6, WCS6 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.04 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
W   aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 3 2 2
 0.074663 -0.194909  0.767604 -1.159324  0.002782 -0.380534  0.166410  0.099623
 0.214447 -0.084224  0.243846  0.105546 -0.022742  0.098221  0.520355  0.099998
 0.501100 -0.518232 -0.399442  0.099941 -0.201524 -0.264752  0.551980  0.074280
 1.106151 -1.218291 -0.497582  0.137270 -0.270577  0.090119  0.396441  0.100019
 2.893835  0.301692  0.288483  0.000000 -0.467841  0.000000  0.135921  0.000000
 3.103254  0.441155 -0.046849  0.000000  0.516608  0.000000 -0.104348  0.000000

# average deviation of 5 lowest BSE exc. energies of  WCS6, WF6, WCO6 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.25 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
W aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 3 2 2 1
0.074662 -0.194908  0.767604001481  2.079707  0.002782 -0.792714  0.166409 -0.419693 0.122341
0.214446 -0.084224  0.243845988221  0.274323 -0.022741 -0.878304  0.520355 -0.665660 1.132229
0.501100 -0.518231 -0.399441949193 -0.931869 -0.201524 -0.313117  0.551980 -0.546849 0.494368
1.106150 -1.218290 -0.497581763775  0.185144 -0.270577  0.095514  0.396440  0.100000 0.065791
2.893835  0.301691  0.288483139662  0.063638 -0.467840  0.099596  0.135920  0.057744 0.056951
3.103253  0.441154 -0.046848871737  0.032941  0.516608  0.099886 -0.104347  0.100520 0.035982

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
W   aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.0746630000 -0.1949090000  0.7676040000  1.8716080000 -1.9851210000  0.0027820000  1.0710060000  0.0786150000  0.1664100000  1.3706570000 -0.5349790000  0.3590000000 -0.1198730000
  0.1265350000  0.0000000000  0.0000000000  0.0000000000  0.0998800000  0.0000000000  0.0000000000 -0.3673680000  0.0000000000  0.0000000000  0.0449010000  0.0000000000  0.0699400000
  0.2144470000 -0.0842240000  0.2438460000 -3.3763750000  0.2011480000 -0.0227420000  0.7263460000 -0.0624600000  0.5203550000 -0.0744730000  0.2939680000 -0.8016700000  0.1472880000
  0.5011000000 -0.5182320000 -0.3994420000  1.8213500000  0.4381280000 -0.2015240000  0.2024140000  0.2391220000  0.5519800000 -0.0860620000  0.2029140000 -0.8417120000  0.1944090000
  1.1061510000 -1.2182910000 -0.4975820000 -0.4843960000  0.0000000000 -0.2705770000 -0.1028210000  0.0000000000  0.3964410000 -0.2716070000  0.0000000000 -0.2998300000  0.0000000000
  2.8938350000  0.3016920000  0.2884830000  0.2403350000  0.0000000000 -0.4678410000  0.8471460000  0.0000000000  0.1359210000 -0.1545070000  0.0000000000 -0.0175400000  0.0000000000
  3.1032540000  0.4411550000 -0.0468490000  0.0612980000  0.0000000000  0.5166080000 -0.8574380000  0.0000000000 -0.1043480000  0.1471460000  0.0000000000  0.0634940000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  WCS6, WF6, WCO6 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
W   aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.074663 -0.194909  0.767604  1.871608 -1.985121  0.002782  1.071006  0.078615  0.166410  1.370657 -0.534979  0.359000 -0.119873  0.971056
 0.126535  0.000000  0.000000  0.000000  0.099880  0.000000  0.000000 -0.367368  0.000000  0.000000  0.044901  0.000000  0.069940 -0.417480
 0.214447 -0.084224  0.243846 -3.376375  0.201148 -0.022742  0.726346 -0.062460  0.520355 -0.074473  0.293968 -0.801670  0.147288 -1.000053
 0.501100 -0.518232 -0.399442  1.821350  0.438128 -0.201524  0.202414  0.239122  0.551980 -0.086062  0.202914 -0.841712  0.194409  6.258949
 1.106151 -1.218291 -0.497582 -0.484396  0.000000 -0.270577 -0.102821  0.000000  0.396441 -0.271607  0.000000 -0.299830  0.000000  0.000000
 2.893835  0.301692  0.288483  0.240335  0.000000 -0.467841  0.847146  0.000000  0.135921 -0.154507  0.000000 -0.017540  0.000000  0.000000
 3.103254  0.441155 -0.046849  0.061298  0.000000  0.516608 -0.857438  0.000000 -0.104348  0.147146  0.000000  0.063494  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
W   aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3
  0.0350000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -0.2516830000  0.0000000000  0.0000000000  0.0000000000  0.3931440000  0.0000000000  0.0000000000  0.0000000000 -0.0455720000  0.0000000000  0.0000000000  0.0646910000
  0.0577960000 -0.2056500000  0.7368010000  0.5863170000  0.2534090000  0.0691940000 -0.0096650000  0.3881600000  0.8946320000  2.8575870000  0.2255870000  0.6943950000  0.6832110000 -0.0779990000  0.0419540000  0.9958850000  3.2242280000
  0.1725720000 -0.1897570000  0.3676580000 -0.7550170000  0.4944340000  0.0733330000 -0.0349130000  0.8458290000 -0.3080400000 -0.1698270000  0.6043500000  0.4503530000 -0.6569740000 -0.0437970000 -0.4924820000  0.0206090000  0.0863380000
  0.4474620000 -0.2493400000 -0.2194760000  0.0711920000 -0.0266640000  0.0971000000 -0.2617000000  0.0045520000 -0.2188260000  0.3622480000  0.5970820000 -0.4431180000  0.2568940000  2.2834060000 -0.8457760000  0.0535450000  0.1103840000
  1.0544810000 -0.8591640000 -0.1728510000  0.0270610000 -0.1410140000  0.0693920000 -0.4185120000 -0.3431630000  0.2340700000  0.0885940000  0.4206510000 -0.3028780000  0.1570750000  0.5643690000 -0.2004030000 -0.0678140000  1.2248530000
  2.9704040000  0.2547400000  0.3729290000 -0.1516210000 -0.5194700000  0.0000000000 -0.5802800000  0.0977450000 -0.0222080000  0.0000000000  0.1761400000 -0.1285000000  0.0787410000  0.0000000000  0.0085240000 -0.0112210000  0.0000000000
  3.2026370000  0.2376440000 -0.3237730000  0.2395650000  0.6331460000  0.0000000000  0.6467800000 -0.0810560000  0.0397340000  0.0000000000 -0.1392590000  0.1019640000 -0.0688560000  0.0000000000  0.0114190000  0.0140240000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  WCS6, WF6, WCO6 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.13 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
W   aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1
 0.035000  0.000000  0.000000  0.000000  0.000000 -0.251683  0.000000  0.000000  0.000000  0.393144  0.000000  0.000000  0.000000 -0.045572  0.000000  0.000000  0.064691  0.095172
 0.057796 -0.205650  0.736801  0.586317  0.253409  0.069194 -0.009665  0.388160  0.894632  2.857587  0.225587  0.694395  0.683211 -0.077999  0.041954  0.995885  3.224228 -0.080626
 0.172572 -0.189757  0.367658 -0.755017  0.494434  0.073333 -0.034913  0.845829 -0.308040 -0.169827  0.604350  0.450353 -0.656974 -0.043797 -0.492482  0.020609  0.086338 -0.030738
 0.447462 -0.249340 -0.219476  0.071192 -0.026664  0.097100 -0.261700  0.004552 -0.218826  0.362248  0.597082 -0.443118  0.256894  2.283406 -0.845776  0.053545  0.110384  0.061892
 1.054481 -0.859164 -0.172851  0.027061 -0.141014  0.069392 -0.418512 -0.343163  0.234070  0.088594  0.420651 -0.302878  0.157075  0.564369 -0.200403 -0.067814  1.224853  0.694899
 2.970404  0.254740  0.372929 -0.151621 -0.519470  0.000000 -0.580280  0.097745 -0.022208  0.000000  0.176140 -0.128500  0.078741  0.000000  0.008524 -0.011221  0.000000  0.000000
 3.202637  0.237644 -0.323773  0.239565  0.633146  0.000000  0.646780 -0.081056  0.039734  0.000000 -0.139259  0.101964 -0.068856  0.000000  0.011419  0.014024  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  OsO3 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.09 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Os  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 3 2 2
 0.105081 -0.043141  0.420830  0.450121  0.003128  0.005108 -0.078891  0.120043
 0.172129  0.000000  0.000000 -0.304931  0.000000  0.119191  0.000000 -0.068093
 0.281959 -0.114633  0.617676  0.006971 -0.022925  0.083396 -0.460410 -0.006632
 0.604329 -0.387029 -0.626533  0.001000 -0.169922  0.053388 -0.478649 -0.004482
 1.267677 -0.946576 -0.597291  0.003874 -0.221194  0.097730 -0.384061  0.000100
 2.913080 -0.151831  0.445036  0.000000 -0.259358  0.000000 -0.115497  0.000000
 3.254045  0.750521 -0.143105  0.000000  0.300027  0.000000  0.074118  0.000000

# average deviation of 5 lowest BSE exc. energies of  PtCO4, PtO, PtO2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.06 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, making in total 19 basis functions
Pt  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 3 2 2
 0.105770 -0.422770  0.768211  1.110000  0.009487 -0.435679  0.101113  0.124096
 0.187052  0.000000  0.000000 -1.113320  0.000000  0.121361  0.000000 -0.035933
 0.330796 -0.114509  0.079357  0.211404 -0.160189  0.091389  0.322200 -0.004745
 0.885340 -0.081706 -0.389005  0.099819 -0.778436  0.088956  0.364806  0.004123
 1.999981 -0.571772 -0.410633  0.000000 -0.529494  0.000000  0.129335  0.000000
 3.114659  0.706153  0.409305  0.000000 -0.272067  0.000000  0.216341  0.000000
 3.630668 -0.159790 -0.051718  0.000000  0.538256  0.000000 -0.235371  0.000000

# average deviation of 5 lowest BSE exc. energies of  PtO, PtO2, PtCO4 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 3 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 26 basis functions
Pt  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 3 2 2 1
 0.105770 -0.422770  0.768211  0.244868  0.009487  0.055914  0.101113 -0.008925 -0.067761
 0.187052  0.000000  0.000000 -0.158814  0.000000  0.086195  0.000000  0.099841  0.093975
 0.330796 -0.114509  0.079357  0.098061 -0.160189  0.275689  0.322200  0.090858  0.099962
 0.885340 -0.081706 -0.389005  0.100000 -0.778436  0.156415  0.364806  0.099962  0.388647
 1.999981 -0.571772 -0.410633  0.000000 -0.529494  0.000000  0.129335  0.000000  0.000000
 3.114659  0.706153  0.409305  0.000000 -0.272067  0.000000  0.216341  0.000000  0.000000
 3.630668 -0.159790 -0.051718  0.000000  0.538256  0.000000 -0.235371  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 42 basis functions
Pt  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 3 3 2
  0.1057700000 -0.4227700000  0.7682110000  1.7398290000  0.8523610000  0.0094870000  1.0724060000 -0.1991980000  0.1011130000  0.9215130000 -0.1715660000  0.7987990000  0.5088760000
  0.1870520000  0.0000000000  0.0000000000  0.0000000000 -0.6693620000  0.0000000000  0.0000000000 -0.1176190000  0.0000000000  0.0000000000 -0.0135910000  0.0000000000  0.0528280000
  0.3307960000 -0.1145090000  0.0793570000 -3.5453660000  0.1670460000 -0.1601890000  0.3551530000  0.0656200000  0.3222000000 -0.0912630000  0.1053390000 -0.8267160000 -0.0689060000
  0.8853400000 -0.0817060000 -0.3890050000  2.2490710000  0.1210190000 -0.7784360000 -0.2829860000  0.1202790000  0.3648060000 -0.2967130000  0.0877550000 -0.2694390000  1.7180340000
  1.9999810000 -0.5717720000 -0.4106330000 -0.3258080000  0.0000000000 -0.5294940000 -0.1428970000  0.0000000000  0.1293350000 -0.1431740000  0.0000000000 -0.0455600000  0.0000000000
  3.1146590000  0.7061530000  0.4093050000 -0.0042650000  0.0000000000 -0.2720670000  0.0955360000  0.0000000000  0.2163410000 -0.0692310000  0.0000000000 -0.0863220000  0.0000000000
  3.6306680000 -0.1597900000 -0.0517180000  0.3064500000  0.0000000000  0.5382560000 -0.0653920000  0.0000000000 -0.2353710000  0.1168360000  0.0000000000  0.0473740000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  PtO, PtO2, PtCO4 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 4 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 51 basis functions
Pt  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 3 3 2 1
 0.105770 -0.422770  0.768211  1.739829  0.852361  0.009487  1.072406 -0.199198  0.101113  0.921513 -0.171566  0.798799  0.508876 -0.543950
 0.187052  0.000000  0.000000  0.000000 -0.669362  0.000000  0.000000 -0.117619  0.000000  0.000000 -0.013591  0.000000  0.052828 -0.276071
 0.330796 -0.114509  0.079357 -3.545366  0.167046 -0.160189  0.355153  0.065620  0.322200 -0.091263  0.105339 -0.826716 -0.068906 -1.044840
 0.885340 -0.081706 -0.389005  2.249071  0.121019 -0.778436 -0.282986  0.120279  0.364806 -0.296713  0.087755 -0.269439  1.718034  6.668116
 1.999981 -0.571772 -0.410633 -0.325808  0.000000 -0.529494 -0.142897  0.000000  0.129335 -0.143174  0.000000 -0.045560  0.000000  0.000000
 3.114659  0.706153  0.409305 -0.004265  0.000000 -0.272067  0.095536  0.000000  0.216341 -0.069231  0.000000 -0.086322  0.000000  0.000000
 3.630668 -0.159790 -0.051718  0.306450  0.000000  0.538256 -0.065392  0.000000 -0.235371  0.116836  0.000000  0.047374  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 58 basis functions
Pt  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 5 4 4 3
  0.0500000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 -1.5184610000  0.0000000000  0.0000000000  0.0000000000 -0.1272520000  0.0000000000  0.0000000000  0.0000000000  0.1000820000  0.0000000000  0.0000000000  0.0071420000
  0.0783950000 -0.3317130000  0.7817200000  0.4972480000  0.1473080000  3.7743100000 -0.1291900000  0.5168380000  0.8257460000  0.4295000000  0.3670700000  0.7764220000  0.4951550000  1.6699770000 -0.2261030000  0.9729640000 -0.2252530000
  0.2354400000 -0.0148690000  0.4056360000 -0.7939970000  0.4460710000  4.4507090000 -0.1996110000  0.7839440000 -0.4825410000  0.0787440000  0.5429800000  0.2297130000 -0.7949520000  2.6659350000 -0.6824430000 -0.1911690000  0.0725040000
  0.5846370000  0.0183750000 -0.3475830000  0.2407330000  0.6511460000 14.6060270000 -0.2935380000 -0.2182320000 -0.0487090000  3.6511280000  0.5077090000 -0.5299300000  0.2986750000  1.1105480000 -0.6878540000 -0.1292530000  0.0971700000
  1.4353510000 -0.1112030000 -0.1740760000  0.1778220000  0.5840930000 -1.5018540000 -0.5170770000 -0.2641640000  0.2410830000 -0.8243640000  0.5577000000 -0.2501200000  0.1752230000 -0.3984990000 -0.0978800000 -0.0054890000  0.1494220000
  5.6093400000  0.6961550000  0.2172330000  0.1208320000  0.1043810000  0.0000000000  0.6011990000  0.0192600000  0.1293150000  0.0000000000 -0.0195480000  0.0249310000  0.0399990000  0.0000000000 -0.0137460000  0.0021010000  0.0000000000
  5.8650530000 -0.6264260000 -0.1614540000 -0.1346850000 -0.0571800000  0.0000000000 -0.4780080000 -0.0230600000 -0.0899040000  0.0000000000 -0.0353850000  0.0198360000 -0.0369180000  0.0000000000  0.0154080000  0.0073170000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  PtO, PtO2, PtCO4 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.17 eV
# basis set size: 5 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 67 basis functions
Pt  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 5 4 4 3 1
 0.050000  0.000000  0.000000  0.000000  0.000000 -1.518461  0.000000  0.000000  0.000000 -0.127252  0.000000  0.000000  0.000000  0.100082  0.000000  0.000000  0.007142 -0.109816
 0.078395 -0.331713  0.781720  0.497248  0.147308  3.774310 -0.129190  0.516838  0.825746  0.429500  0.367070  0.776422  0.495155  1.669977 -0.226103  0.972964 -0.225253  0.045828
 0.235440 -0.014869  0.405636 -0.793997  0.446071  4.450709 -0.199611  0.783944 -0.482541  0.078744  0.542980  0.229713 -0.794952  2.665935 -0.682443 -0.191169  0.072504 -0.035590
 0.584637  0.018375 -0.347583  0.240733  0.651146 14.606027 -0.293538 -0.218232 -0.048709  3.651128  0.507709 -0.529930  0.298675  1.110548 -0.687854 -0.129253  0.097170  0.065079
 1.435351 -0.111203 -0.174076  0.177822  0.584093 -1.501854 -0.517077 -0.264164  0.241083 -0.824364  0.557700 -0.250120  0.175223 -0.398499 -0.097880 -0.005489  0.149422  0.945561
 5.609340  0.696155  0.217233  0.120832  0.104381  0.000000  0.601199  0.019260  0.129315  0.000000 -0.019548  0.024931  0.039999  0.000000 -0.013746  0.002101  0.000000  0.000000
 5.865053 -0.626426 -0.161454 -0.134685 -0.057180  0.000000 -0.478008 -0.023060 -0.089904  0.000000 -0.035385  0.019836 -0.036918  0.000000  0.015408  0.007317  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  AuCl3, Au2, AuCl for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.34 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
Au  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 6 2 2 2
 0.081714  0.754615  0.892660  0.955900  1.066352  0.072643 -0.271399
 0.143238  0.000000 -0.016170  0.000000  0.100000  0.000000  0.100000
 0.251083  0.504358  0.009996  0.133984  0.100026  0.342848  0.099999
 0.666664 -0.527617  0.009992 -0.144512  0.101160  0.499420  0.100000
 1.563057 -0.007388  0.000000  0.010298  0.000000  0.393434  0.000000
 2.950008  0.043352  0.000000  0.027244  0.000000 -0.013695  0.000000

# average deviation of 5 lowest BSE exc. energies of  Au2, AuCl, AuCl3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.11 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Au  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 6 2 2 2 1
 0.081714  0.754615  2.795118  0.955900  0.508668  0.072643 -0.076820 -0.050375
 0.143238  0.000000 -1.424970  0.000000  1.073110  0.000000  0.103187 -0.054325
 0.251083  0.504358  0.773715  0.133984  0.005201  0.342848  0.086885  0.071854
 0.666664 -0.527617  2.065559 -0.144512  2.268654  0.499420  0.144975 -0.151367
 1.563057 -0.007388  0.000000  0.010298  0.000000  0.393434  0.000000  0.000000
 2.950008  0.043352  0.000000  0.027244  0.000000 -0.013695  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Au  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 3 3 3 2
  0.0817140000  0.7546150000  1.7572010000  1.1514320000  0.9559000000  1.0658240000  0.9665320000  0.0726430000  1.1255050000  1.3294230000  1.1138380000  0.5733680000
  0.1432380000  0.0000000000  0.0000000000 -0.8721260000  0.0000000000  0.0000000000  0.0817810000  0.0000000000  0.0000000000  1.1879290000  0.0000000000 -0.0033110000
  0.2510830000  0.5043580000 -2.9540780000  0.0668420000  0.1339840000 -1.8706580000  0.1379890000  0.3428480000 -0.1669640000 -3.0934550000 -0.3089720000 -0.1398520000
  0.6666640000 -0.5276170000  1.6766400000  0.0518930000 -0.1445120000  0.8168380000  0.2117400000  0.4994200000 -0.1084980000 -2.4627490000 -0.1206630000  0.1328200000
  1.5630570000 -0.0073880000 -0.2731870000  0.0000000000  0.0102980000 -0.2934160000  0.0000000000  0.3934340000 -0.1804690000  0.0000000000 -0.1609130000  0.0000000000
  2.9500080000  0.0433520000  0.1315630000  0.0000000000  0.0272440000  0.0284210000  0.0000000000 -0.0136950000 -0.0045790000  0.0000000000 -0.0045060000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  Au2, AuCl, AuCl3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.09 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Au  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 3 3 3 2 1
 0.081714  0.754615  1.757201  1.151432  0.955900  1.065824  0.966532  0.072643  1.125505  1.329423  1.113838  0.573368 -0.000691
 0.143238  0.000000  0.000000 -0.872126  0.000000  0.000000  0.081781  0.000000  0.000000  1.187929  0.000000 -0.003311 -0.065661
 0.251083  0.504358 -2.954078  0.066842  0.133984 -1.870658  0.137989  0.342848 -0.166964 -3.093455 -0.308972 -0.139852  0.013407
 0.666664 -0.527617  1.676640  0.051893 -0.144512  0.816838  0.211740  0.499420 -0.108498 -2.462749 -0.120663  0.132820  3.480348
 1.563057 -0.007388 -0.273187  0.000000  0.010298 -0.293416  0.000000  0.393434 -0.180469  0.000000 -0.160913  0.000000  0.000000
 2.950008  0.043352  0.131563  0.000000  0.027244  0.028421  0.000000 -0.013695 -0.004579  0.000000 -0.004506  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Au  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 4 4 4 3
  0.0627070000  0.5956770000  0.7825860000  0.1742150000  1.1100000000  0.6705330000 -0.3485590000  0.3127330000  0.4173420000  0.4530330000  0.7785080000  0.4341430000 -0.1134560000 -0.0888070000  0.8212520000 -0.2046960000
  0.1148560000  0.0000000000  0.0000000000  0.0000000000 -0.1437530000  0.0000000000  0.0000000000  0.0000000000 -1.2167710000  0.0000000000  0.0000000000  0.0000000000  0.1504600000  0.0000000000  0.0000000000  0.0397050000
  0.2103740000  0.4086910000 -0.4850080000  0.7675730000  0.0999600000 -0.2300350000 -0.8304890000 -0.4687740000  0.1000000000  0.4311430000  0.2245150000 -0.8562090000 -0.3758740000 -0.7658480000 -0.3569270000 -0.1577610000
  0.5935950000 -0.3100430000  0.1334580000  0.2072790000  4.7497920000  0.4499610000  0.3670920000 -0.7731090000 -1.5851610000  0.4396630000 -0.2440560000  0.0058620000  2.3456800000 -0.5054480000  0.4412310000  0.1473400000
  1.6380580000 -0.4520950000  0.2760410000  0.3466970000 86.5011670000 -0.4469620000  0.1535940000 -0.2082930000  0.3776380000  0.5897810000 -0.4667040000  0.2029380000 -1.6429090000  0.3160530000  0.0430670000  0.1882080000
  1.8308570000  0.4214540000 -0.2414880000 -0.4661730000  0.7286770000  0.3085920000 -0.1744940000 -0.2033850000  0.0997250000 -0.2602530000  0.2571820000 -0.1928960000  0.1000000000 -0.2241040000 -0.0401120000  0.1000000000

# average deviation of 5 lowest BSE exc. energies of  Au2, AuCl, AuCl3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.11 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Au  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 4 4 4 3 1
 0.062707  0.595677  0.782586  0.174215  1.110000  0.670533 -0.348559  0.312733  0.417342  0.453033  0.778508  0.434143 -0.113456 -0.088807  0.821252 -0.204696 -0.069605
 0.114856  0.000000  0.000000  0.000000 -0.143753  0.000000  0.000000  0.000000 -1.216771  0.000000  0.000000  0.000000  0.150460  0.000000  0.000000  0.039705  0.087551
 0.210374  0.408691 -0.485008  0.767573  0.099960 -0.230035 -0.830489 -0.468774  0.100000  0.431143  0.224515 -0.856209 -0.375874 -0.765848 -0.356927 -0.157761 -0.066556
 0.593595 -0.310043  0.133458  0.207279  4.749792  0.449961  0.367092 -0.773109 -1.585161  0.439663 -0.244056  0.005862  2.345680 -0.505448  0.441231  0.147340  0.278244
 1.638058 -0.452095  0.276041  0.346697 86.501167 -0.446962  0.153594 -0.208293  0.377638  0.589781 -0.466704  0.202938 -1.642909  0.316053  0.043067  0.188208  0.099702
 1.830857  0.421454 -0.241488 -0.466173  0.728677  0.308592 -0.174494 -0.203385  0.099725 -0.260253  0.257182 -0.192896  0.100000 -0.224104 -0.040112  0.100000  0.100000

# average deviation of 5 lowest BSE exc. energies of  HgMe2, HgF2, Hg2Cl2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.15 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
Hg  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 2 2 2
 0.078430 -0.478544  0.431044  0.626349 -0.560627  0.016314  0.988669
 0.124587  0.000000  3.451935  0.000000  1.412289  0.000000 -0.471163
 0.197908 -0.613050  0.038971  0.562923  5.410537  0.133464  0.000828
 0.443216  0.041436 -0.004925  0.012886 11.638407  0.274191 -0.001393
 0.968505  0.467349  0.006707 -0.270433 -1.741470  0.344643  0.014756
 1.999950 -0.127545  0.000000  0.112459  0.000000  0.245746  0.000000
 3.031517 -0.000773  0.000000 -0.035104  0.000000 -0.051519  0.000000

# average deviation of 5 lowest BSE exc. energies of  HgF2, Hg2Cl2, HgMe2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.29 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Hg  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 2 2 2 1
 0.078430 -0.478544  0.128003  0.626349 -0.201565  0.016314  0.896638 -0.123249
 0.124587  0.000000 -0.043201  0.000000 -0.082907  0.000000 -0.468843  0.099719
 0.197908 -0.613050  0.002889  0.562923  0.234070  0.133464  0.009814  0.080415
 0.443216  0.041436 -0.000102  0.012886  0.429500  0.274191  0.057133  0.207536
 0.968505  0.467349 -0.001967 -0.270433  0.006417  0.344643  0.063226  0.105794
 1.999950 -0.127545  0.000000  0.112459  0.000000  0.245746  0.000000  0.000000
 3.031517 -0.000773  0.000000 -0.035104  0.000000 -0.051519  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Hg  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 3 3 3 2
  0.0784300000 -0.4785440000 -2.1735260000  0.2678950000  0.6263490000  1.4508660000 -0.3742090000  0.0163140000  1.1834070000 -1.6916470000  0.7882700000 -0.2227960000
  0.1245870000  0.0000000000  0.0000000000 -0.1309140000  0.0000000000  0.0000000000  0.2610640000  0.0000000000  0.0000000000  0.1032700000  0.0000000000  0.0669990000
  0.1979080000 -0.6130500000  3.0533720000  0.0087010000  0.5629230000 -2.0042140000 15.4697090000  0.1334640000 -0.1447630000  0.2071920000 -0.6137950000  0.0978070000
  0.4432160000  0.0414360000 -1.2234630000 -0.0000390000  0.0128860000  0.5810780000 -0.5143580000  0.2741910000  0.0803240000  0.0999990000 -0.4782670000  0.0999780000
  0.9685050000  0.4673490000  0.0986250000  0.0010290000 -0.2704330000  0.0295480000 -2.1817610000  0.3446430000 -0.1658770000  0.1085040000 -0.1772540000  0.1000150000
  1.9999500000 -0.1275450000 -0.2804830000  0.0000000000  0.1124590000  0.1624450000  0.0000000000  0.2457460000 -0.0534420000  0.0000000000  0.0438840000  0.0000000000
  3.0315170000 -0.0007730000  0.1420010000  0.0000000000 -0.0351040000 -0.0909320000  0.0000000000 -0.0515190000  0.0083240000  0.0000000000  0.0015990000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  HgF2, Hg2Cl2, HgMe2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.19 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Hg  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 3 3 3 2 1
 0.078430 -0.478544 -2.173526  0.267895  0.626349  1.450866 -0.374209  0.016314  1.183407 -1.691647  0.788270 -0.222796 -1.488166
 0.124587  0.000000  0.000000 -0.130914  0.000000  0.000000  0.261064  0.000000  0.000000  0.103270  0.000000  0.066999 -6.753546
 0.197908 -0.613050  3.053372  0.008701  0.562923 -2.004214 15.469709  0.133464 -0.144763  0.207192 -0.613795  0.097807 -2.249862
 0.443216  0.041436 -1.223463 -0.000039  0.012886  0.581078 -0.514358  0.274191  0.080324  0.099999 -0.478267  0.099978 -0.392725
 0.968505  0.467349  0.098625  0.001029 -0.270433  0.029548 -2.181761  0.344643 -0.165877  0.108504 -0.177254  0.100015  0.099736
 1.999950 -0.127545 -0.280483  0.000000  0.112459  0.162445  0.000000  0.245746 -0.053442  0.000000  0.043884  0.000000  0.000000
 3.031517 -0.000773  0.142001  0.000000 -0.035104 -0.090932  0.000000 -0.051519  0.008324  0.000000  0.001599  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Hg  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 4 3
  0.0684720000 -0.5582290000 -0.8199920000 -0.0071490000 -2.3529520000  0.2354680000  0.9566900000  0.1463690000  2.4460870000  0.0473470000  0.7970570000  0.5247130000 -0.5196060000  0.3481250000  0.5653390000  0.0230560000
  0.1113170000  0.0000000000  0.0000000000  0.0000000000 -0.2263840000  0.0000000000  0.0000000000  0.0000000000 -0.5155920000  0.0000000000  0.0000000000  0.0000000000  0.0944980000  0.0000000000  0.0000000000 -0.0747690000
  0.1809690000 -0.6644950000  0.4351860000  0.3877330000  0.0892380000  0.8907720000 -0.2731630000  0.1946210000 22.5003070000  0.2185030000  0.0495410000 -0.5443980000  0.0777710000 -0.5619230000  0.2346580000  0.0998490000
  0.4181460000 -0.0158090000  0.0454100000 -0.7651000000  0.1324510000  0.0567480000  0.0813730000 -0.8776990000 -1.5246450000  0.5267660000  0.3989590000 -0.4312440000  0.5060200000 -0.7496020000  0.1174240000  0.1959510000
  0.9352800000  0.4787940000 -0.3581780000  0.4335320000  0.1709050000 -0.3631130000 -0.0178380000  0.3835580000 -1.5050100000  0.6530010000 -0.4452760000  0.4922760000  0.1246340000 -0.0256060000 -0.6696270000  0.4211330000
  1.9826960000 -0.1313770000 -0.0221850000 -0.2512580000  0.0000000000  0.1218390000  0.0495870000 -0.1330370000  0.0000000000  0.4855240000  0.0580360000 -0.0004910000  0.0000000000 -0.0180730000 -0.3933310000  0.0000000000
  3.0021240000  0.0085350000  0.0859130000  0.1146840000  0.0000000000 -0.0341110000 -0.0269800000  0.0743500000  0.0000000000 -0.1019290000 -0.0379380000 -0.0005370000  0.0000000000  0.0128920000 -0.0918070000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  HgF2, Hg2Cl2, HgMe2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.14 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Hg  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 4 3 1
 0.068472 -0.558229 -0.819992 -0.007149 -2.352952  0.235468  0.956690  0.146369  2.446087  0.047347  0.797057  0.524713 -0.519606  0.348125  0.565339  0.023056  1.037119
 0.111317  0.000000  0.000000  0.000000 -0.226384  0.000000  0.000000  0.000000 -0.515592  0.000000  0.000000  0.000000  0.094498  0.000000  0.000000 -0.074769 -4.376099
 0.180969 -0.664495  0.435186  0.387733  0.089238  0.890772 -0.273163  0.194621 22.500307  0.218503  0.049541 -0.544398  0.077771 -0.561923  0.234658  0.099849  5.369479
 0.418146 -0.015809  0.045410 -0.765100  0.132451  0.056748  0.081373 -0.877699 -1.524645  0.526766  0.398959 -0.431244  0.506020 -0.749602  0.117424  0.195951  1.988754
 0.935280  0.478794 -0.358178  0.433532  0.170905 -0.363113 -0.017838  0.383558 -1.505010  0.653001 -0.445276  0.492276  0.124634 -0.025606 -0.669627  0.421133 -0.755062
 1.982696 -0.131377 -0.022185 -0.251258  0.000000  0.121839  0.049587 -0.133037  0.000000  0.485524  0.058036 -0.000491  0.000000 -0.018073 -0.393331  0.000000  0.000000
 3.002124  0.008535  0.085913  0.114684  0.000000 -0.034111 -0.026980  0.074350  0.000000 -0.101929 -0.037938 -0.000537  0.000000  0.012892 -0.091807  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  TlCl, TlH3, TlCl3, TlH for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.27 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, making in total 18 basis functions
Tl  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 2 7 2 2 2
 0.061648 -0.296536 -1.205076  0.504618  0.411777  0.000173  0.450148
 0.099225  0.000000  0.890233  0.000000 -0.400278  0.000000 -0.143337
 0.159704 -0.832381 -0.422752  0.521905  0.322203  0.079299  0.008307
 0.399455 -0.261927  0.033902  0.120848  1.513465  0.311198  0.000969
 0.933878  0.654386  0.100020 -0.217643  0.099918  0.449765  0.001016
 1.995905 -0.125438  0.000000  0.089582  0.000000  0.335647  0.000000
 3.381004 -0.012728  0.000000 -0.016321  0.000000 -0.053146  0.000000

# average deviation of 5 lowest BSE exc. energies of  TlCl, TlH3, TlH, TlCl3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.34 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Tl  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 3 7 2 2 2 1
 0.061648 -0.296536  2.551067  0.504618  4.627492  0.000173  0.755170  0.628218
 0.099225  0.000000  2.117939  0.000000 -2.623817  0.000000  3.472802  0.646456
 0.159704 -0.832381  3.163508  0.521905  0.896796  0.079299  0.304107  0.432838
 0.399455 -0.261927 10.421945  0.120848  0.140832  0.311198  0.499346  0.284648
 0.933878  0.654386 -2.133565 -0.217643  0.026877  0.449765 -0.497294  0.103541
 1.995905 -0.125438  0.000000  0.089582  0.000000  0.335647  0.000000  0.000000
 3.381004 -0.012728  0.000000 -0.016321  0.000000 -0.053146  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  TlCl, TlH3, TlH, TlCl3 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.31 eV
# basis set size: 2 s-functions, 2 p-functions, 2 d-functions, 1 f-function, making in total 25 basis functions
Tl  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 3 7 2 2 2 1
 0.040000  0.000000  0.245148  0.000000  0.547717  0.000000  2.943689 -0.166995
 0.061648 -0.296536  0.120713  0.504618 -0.101373  0.000173 -0.834536  1.098361
 0.159704 -0.832381 -0.063300  0.521905  0.048198  0.079299  0.646642  0.860328
 0.399455 -0.261927 -0.001986  0.120848 -0.007015  0.311198 -0.125626  0.178964
 0.933878  0.654386  0.004674 -0.217643  0.005709  0.449765  0.061851  0.157544
 1.995905 -0.125438  0.000000  0.089582  0.000000  0.335647  0.000000  0.000000
 3.381004 -0.012728  0.000000 -0.016321  0.000000 -0.053146  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Tl  aug-DZVP-MOLOPT-GTH-tier-1-SR
1
2 0 3 7 3 3 3 2
  0.0616480000 -0.2965360000  1.8128420000 -0.4391310000  0.5046180000 -1.3385280000  4.7652550000  0.0001730000  0.9517810000 -1.6046260000  1.0076720000  1.9591200000
  0.0992250000  0.0000000000  0.0000000000  0.2815450000  0.0000000000  0.0000000000 -1.0805480000  0.0000000000  0.0000000000  0.5473260000  0.0000000000 -1.5018770000
  0.1597040000 -0.8323810000 -1.7504890000  0.0941350000  0.5219050000  1.3614100000  0.8236710000  0.0792990000  0.0932230000  0.0159710000  0.0554140000 -0.2162490000
  0.3994550000 -0.2619270000  0.2538660000  0.0385400000  0.1208480000 -0.0729210000  0.1273610000  0.3111980000  0.0896800000  0.0655580000  0.3374690000 -0.2362340000
  0.9338780000  0.6543860000  0.2938710000  0.0333480000 -0.2176430000 -0.0434580000  0.0465400000  0.4497650000 -0.2305490000  0.0762860000  0.0708460000  0.0630780000
  1.9959050000 -0.1254380000  0.2329040000  0.0000000000  0.0895820000 -0.0859410000  0.0000000000  0.3356470000 -0.1438680000  0.0000000000 -0.0072540000  0.0000000000
  3.3810040000 -0.0127280000 -0.0619830000  0.0000000000 -0.0163210000  0.0627720000  0.0000000000 -0.0531460000  0.0336200000  0.0000000000 -0.0035530000  0.0000000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, making in total 41 basis functions
Tl  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 3 3 3 2
  0.0400000000  0.0000000000  0.0000000000 -1.2876240000  0.0000000000  0.0000000000  0.5121580000  0.0000000000  0.0000000000  0.1347340000  0.0000000000  1.0737040000
  0.0616480000 -0.2965360000  1.8128420000  1.0354560000  0.5046180000 -1.3385280000 -0.1205280000  0.0001730000  0.9517810000 -0.0136290000  1.0076720000  2.3670570000
  0.1597040000 -0.8323810000 -1.7504890000 -0.9182730000  0.5219050000  1.3614100000  0.0269200000  0.0792990000  0.0932230000  0.0163570000  0.0554140000 -2.4522040000
  0.3994550000 -0.2619270000  0.2538660000  0.0327960000  0.1208480000 -0.0729210000 -0.0035570000  0.3111980000  0.0896800000  0.0003240000  0.3374690000  0.4673990000
  0.9338780000  0.6543860000  0.2938710000 -0.9218030000 -0.2176430000 -0.0434580000  0.0021080000  0.4497650000 -0.2305490000  0.0009830000  0.0708460000  0.1400950000
  1.9959050000 -0.1254380000  0.2329040000  0.0000000000  0.0895820000 -0.0859410000  0.0000000000  0.3356470000 -0.1438680000  0.0000000000 -0.0072540000  0.0000000000
  3.3810040000 -0.0127280000 -0.0619830000  0.0000000000 -0.0163210000  0.0627720000  0.0000000000 -0.0531460000  0.0336200000  0.0000000000 -0.0035530000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  TlCl, TlH3, TlH, TlCl3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.24 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Tl  aug-DZVP-MOLOPT-GTH-tier-2-SR
1
2 0 4 7 3 3 3 2 1
 0.061648 -0.296536  1.812842 -0.439131  0.504618 -1.338528  4.765255  0.000173  0.951781 -1.604626  1.007672  1.959120 -0.090930
 0.099225  0.000000  0.000000  0.281545  0.000000  0.000000 -1.080548  0.000000  0.000000  0.547326  0.000000 -1.501877  0.102813
 0.159704 -0.832381 -1.750489  0.094135  0.521905  1.361410  0.823671  0.079299  0.093223  0.015971  0.055414 -0.216249  0.230650
 0.399455 -0.261927  0.253866  0.038540  0.120848 -0.072921  0.127361  0.311198  0.089680  0.065558  0.337469 -0.236234  0.394714
 0.933878  0.654386  0.293871  0.033348 -0.217643 -0.043458  0.046540  0.449765 -0.230549  0.076286  0.070846  0.063078  0.091751
 1.995905 -0.125438  0.232904  0.000000  0.089582 -0.085941  0.000000  0.335647 -0.143868  0.000000 -0.007254  0.000000  0.000000
 3.381004 -0.012728 -0.061983  0.000000 -0.016321  0.062772  0.000000 -0.053146  0.033620  0.000000 -0.003553  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  TlCl, TlH3, TlH, TlCl3 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.18 eV
# basis set size: 3 s-functions, 3 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 50 basis functions
Tl  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 3 3 3 2 1
 0.040000  0.000000  0.000000 -1.287624  0.000000  0.000000  0.512158  0.000000  0.000000  0.134734  0.000000  1.073704 -0.022888
 0.061648 -0.296536  1.812842  1.035456  0.504618 -1.338528 -0.120528  0.000173  0.951781 -0.013629  1.007672  2.367057  0.073129
 0.159704 -0.832381 -1.750489 -0.918273  0.521905  1.361410  0.026920  0.079299  0.093223  0.016357  0.055414 -2.452204  0.477884
 0.399455 -0.261927  0.253866  0.032796  0.120848 -0.072921 -0.003557  0.311198  0.089680  0.000324  0.337469  0.467399  0.571104
 0.933878  0.654386  0.293871 -0.921803 -0.217643 -0.043458  0.002108  0.449765 -0.230549  0.000983  0.070846  0.140095  0.007687
 1.995905 -0.125438  0.232904  0.000000  0.089582 -0.085941  0.000000  0.335647 -0.143868  0.000000 -0.007254  0.000000  0.000000
 3.381004 -0.012728 -0.061983  0.000000 -0.016321  0.062772  0.000000 -0.053146  0.033620  0.000000 -0.003553  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, making in total 57 basis functions
Tl  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 7 4 4 4 3
  0.0463840000 -0.6554660000  0.4508550000  0.5859220000 -0.5258250000  0.7117680000 -0.6033350000  0.3062950000 -0.3730260000 -0.1760300000  0.6924280000  0.6604780000 -0.9071150000  0.3104280000  0.9455460000 -0.1807010000
  0.0788800000  0.0000000000  0.0000000000  0.0000000000  0.0987960000  0.0000000000  0.0000000000  0.0000000000  0.4658880000  0.0000000000  0.0000000000  0.0000000000  0.7229730000  0.0000000000  0.0000000000  0.0811100000
  0.1341440000 -0.7140290000 -0.3138400000 -0.5956740000  0.2711730000  0.6409250000  0.3948490000 -0.5644940000 -0.1074120000 -0.0711610000  0.4420240000 -0.1974150000 -0.3379880000  0.3324460000 -0.1212230000  0.0713850000
  0.3390700000  0.0278830000 -0.5519640000  0.2993530000  4.3006100000  0.1110150000  0.5135940000  0.6258490000 -0.0758890000  0.1074020000  0.4877050000 -0.6597490000  0.0371800000  0.8803820000 -0.2775900000  0.0391950000
  0.8475520000  0.1355750000  0.6236260000 -0.4523240000  0.1584220000 -0.1682870000 -0.3743300000  0.0802750000  0.0031370000  0.4704750000 -0.1918240000  0.2964200000  0.0010250000  0.1084610000 -0.1111580000 -0.0011930000
  2.2341550000  0.1473520000 -0.0383360000  0.0871320000 -1.0074300000  0.1669230000  0.2369870000  0.3060640000  0.0014310000  0.7164990000  0.1752720000  0.0388510000  0.0047460000 -0.0651230000 -0.0255840000  0.0001810000
  2.4906970000 -0.1402000000 -0.0564910000  0.0081250000  0.1323580000 -0.1187150000 -0.1414800000 -0.3093920000  0.0011550000 -0.4665810000 -0.1406600000 -0.0123870000  0.0009140000  0.0451290000  0.0343640000  0.0008670000

# average deviation of 5 lowest BSE exc. energies of  TlCl, TlH3, TlH, TlCl3 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.15 eV
# basis set size: 4 s-functions, 4 p-functions, 4 d-functions, 3 f-functions, 1 g-function, making in total 66 basis functions
Tl  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 7 4 4 4 3 1
 0.046384 -0.655466  0.450855  0.585922 -0.525825  0.711768 -0.603335  0.306295 -0.373026 -0.176030  0.692428  0.660478 -0.907115  0.310428  0.945546 -0.180701 -0.549153
 0.078880  0.000000  0.000000  0.000000  0.098796  0.000000  0.000000  0.000000  0.465888  0.000000  0.000000  0.000000  0.722973  0.000000  0.000000  0.081110  0.544158
 0.134144 -0.714029 -0.313840 -0.595674  0.271173  0.640925  0.394849 -0.564494 -0.107412 -0.071161  0.442024 -0.197415 -0.337988  0.332446 -0.121223  0.071385 31.505195
 0.339070  0.027883 -0.551964  0.299353  4.300610  0.111015  0.513594  0.625849 -0.075889  0.107402  0.487705 -0.659749  0.037180  0.880382 -0.277590  0.039195 20.905932
 0.847552  0.135575  0.623626 -0.452324  0.158422 -0.168287 -0.374330  0.080275  0.003137  0.470475 -0.191824  0.296420  0.001025  0.108461 -0.111158 -0.001193  1.137044
 2.234155  0.147352 -0.038336  0.087132 -1.007430  0.166923  0.236987  0.306064  0.001431  0.716499  0.175272  0.038851  0.004746 -0.065123 -0.025584  0.000181 -0.971964
 2.490697 -0.140200 -0.056491  0.008125  0.132358 -0.118715 -0.141480 -0.309392  0.001155 -0.466581 -0.140660 -0.012387  0.000914  0.045129  0.034364  0.000867 -0.064706

# average deviation of 5 lowest BSE exc. energies of  PbO, PbH4, PbO2 for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.26 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Pb  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.073968 -0.082212  0.168661  0.131892  0.662954
 0.075840  0.000000 -0.014927  0.000000 -0.611936
 0.077759 -0.206626 -0.107055  0.243024  0.000993
 0.222223 -0.960047  0.007608  0.502933 -0.000234
 0.981425  0.574813 -0.001905 -0.134234  0.000992
 1.933598 -0.128503  0.000000  0.015280  0.000000

# average deviation of 5 lowest BSE exc. energies of  PbH4, PbO, PbO2 for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.22 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Pb  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.073968 -0.082212  0.622709  0.131892  0.924006  0.296752
 0.075840  0.000000  0.332105  0.000000 -0.003461  0.228127
 0.077759 -0.206626  0.020050  0.243024 -0.000679  0.159394
 0.222223 -0.960047 -0.022792  0.502933 -0.043080  1.258336
 0.981425  0.574813 -0.011079 -0.134234 -0.005918 -0.023383
 1.933598 -0.128503  0.000000  0.015280  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Pb  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0739680000 -0.0822120000  1.9179960000 -1.3796220000  0.1318920000  1.6516850000  0.2881430000  1.7910050000 -1.1863250000
  0.0758400000  0.0000000000  0.0000000000  2.4024180000  0.0000000000  0.0000000000 -0.2651040000  0.0000000000  0.1461340000
  0.0777590000 -0.2066260000 -0.8878770000  3.7923880000  0.2430240000 -1.1596900000  0.0572340000 -0.6404610000  0.0892390000
  0.2222230000 -0.9600470000 -0.6730750000  4.9351050000  0.5029330000 -0.3668980000 -1.1508610000  0.4047890000  1.2796240000
  0.9814250000  0.5748130000  0.3837080000 -1.0593280000 -0.1342340000  0.0752100000  0.1767510000 -0.0950910000  0.1458800000
  1.9335980000 -0.1285030000 -0.1017970000  0.0000000000  0.0152800000  0.0053500000  0.0000000000  0.0141730000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  PbH4, PbO, PbO2 for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.14 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Pb  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.073968 -0.082212  1.917996 -1.379622  0.131892  1.651685  0.288143  1.791005 -1.186325  0.141928
 0.075840  0.000000  0.000000  2.402418  0.000000  0.000000 -0.265104  0.000000  0.146134  0.098320
 0.077759 -0.206626 -0.887877  3.792388  0.243024 -1.159690  0.057234 -0.640461  0.089239  0.098809
 0.222223 -0.960047 -0.673075  4.935105  0.502933 -0.366898 -1.150861  0.404789  1.279624  2.434087
 0.981425  0.574813  0.383708 -1.059328 -0.134234  0.075210  0.176751 -0.095091  0.145880  0.089898
 1.933598 -0.128503 -0.101797  0.000000  0.015280  0.005350  0.000000  0.014173  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Pb  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 5 4 4 3 2
  0.0669030000 -0.8968820000  0.4390050000  0.0379620000 -0.1225000000  0.7849870000  0.5742280000  0.1036670000 -0.1033540000  0.8252950000  0.4200750000  1.6066950000 -0.0416340000  0.2367770000
  0.1170530000  0.0000000000  0.0000000000  0.0000000000 -0.0201840000  0.0000000000  0.0000000000  0.0000000000  1.4878190000  0.0000000000  0.0000000000  0.4046680000  0.0000000000  0.0033630000
  0.2047950000 -0.2811100000 -0.6487170000  0.1769210000  0.0479670000  0.5234560000 -0.8033860000 -0.0672200000 -1.2886110000  0.3864350000  0.0671880000 -0.3979490000  0.6305450000  0.2903680000
  0.9736860000  0.2916890000  0.5582320000 -0.2854180000  0.1755600000 -0.2850020000  0.1440010000 -0.3812300000  0.2814140000 -0.3479810000  0.7672790000  0.1547190000  0.6332300000 -0.0047280000
  1.1662790000 -0.1774770000 -0.2735290000 -0.9411660000  0.0000000000  0.1690070000  0.0639990000 -0.9161870000  0.0000000000  0.2201500000 -0.4799030000  0.0000000000 -0.4468780000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  PbH4, PbO, PbO2 for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.10 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Pb  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 5 4 4 3 2 1
 0.066903 -0.896882  0.439005  0.037962 -0.122500  0.784987  0.574228  0.103667 -0.103354  0.825295  0.420075  1.606695 -0.041634  0.236777 -1.679746
 0.117053  0.000000  0.000000  0.000000 -0.020184  0.000000  0.000000  0.000000  1.487819  0.000000  0.000000  0.404668  0.000000  0.003363  1.310672
 0.204795 -0.281110 -0.648717  0.176921  0.047967  0.523456 -0.803386 -0.067220 -1.288611  0.386435  0.067188 -0.397949  0.630545  0.290368  2.172032
 0.973686  0.291689  0.558232 -0.285418  0.175560 -0.285002  0.144001 -0.381230  0.281414 -0.347981  0.767279  0.154719  0.633230 -0.004728  0.007679
 1.166279 -0.177477 -0.273529 -0.941166  0.000000  0.169007  0.063999 -0.916187  0.000000  0.220150 -0.479903  0.000000 -0.446878  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  BiH3, BiF3, BiF for aug-SZV-MOLOPT-GTH-tier-1 compared to basis set limit: 0.29 eV
# basis set size: 2 s-functions, 2 p-functions, making in total 8 basis functions
Bi  aug-SZV-MOLOPT-GTH-tier-1
1
2 0 1 6 2 2
 0.066725  0.159246 -0.683625  0.106622  0.139056
 0.070517  0.000000  0.798034  0.000000 -0.021721
 0.074524 -0.308379  0.223436 -0.421378 -0.054457
 0.222221 -0.715303  0.028511 -0.507232 -0.002711
 1.317942  0.723433  0.002019  0.184382  0.000214
 1.666928 -0.433606  0.000000 -0.092396  0.000000

# average deviation of 5 lowest BSE exc. energies of  BiF3, BiH3, BiF for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.32 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Bi  aug-SZV-MOLOPT-GTH-tier-2-SR
1
2 0 2 6 2 2 1
 0.066725  0.159246 -0.309142  0.106622  2.059409 -0.029171
 0.074524 -0.308379  0.096714 -0.421378 -1.992696  0.102757
 0.120000  0.000000  0.090165  0.000000  0.416794  0.078833
 0.222221 -0.715303  0.090376 -0.507232 -0.016747  0.127974
 1.317942  0.723433  0.000000  0.184382  0.000000  0.000000
 1.666928 -0.433606  0.000000 -0.092396  0.000000  0.000000

# average deviation of 5 lowest BSE exc. energies of  BiF3, BiH3, BiF for aug-SZV-MOLOPT-GTH-tier-2 compared to basis set limit: 0.26 eV
# basis set size: 2 s-functions, 2 p-functions, 1 d-function, making in total 13 basis functions
Bi  aug-SZV-MOLOPT-GTH-tier-2
1
2 0 2 6 2 2 1
 0.040000  0.000000 -0.382635  0.000000  0.946415 -0.046697
 0.066725  0.159246  0.190134  0.106622 -3.057809  0.049261
 0.074524 -0.308379  0.100745 -0.421378  2.891332  0.098567
 0.222221 -0.715303 -0.005741 -0.507232  0.021597  0.139827
 1.317942  0.723433  0.000000  0.184382  0.000000  0.000000
 1.666928 -0.433606  0.000000 -0.092396  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, making in total 22 basis functions
Bi  aug-DZVP-MOLOPT-GTH-tier-1
1
2 0 2 6 3 3 2
  0.0667250000  0.1592460000  2.3082740000 -0.3607180000  0.1066220000  1.7882260000 -0.1151870000  0.4439210000  0.1612250000
  0.0745240000 -0.3083790000 -1.4236450000  0.2790450000 -0.4213780000 -0.7578280000 -6.9296980000 -1.8877110000 -0.0830600000
  0.1200000000  0.0000000000  0.0000000000  0.0998730000  0.0000000000  0.0000000000  9.0177850000  0.0000000000  0.0143330000
  0.2222210000 -0.7153030000 -0.2164780000  0.0500470000 -0.5072320000 -0.5682180000 -0.5224120000 -1.0477170000 -0.1128820000
  1.3179420000  0.7234330000  0.2596130000  0.0000000000  0.1843820000  0.2107400000  0.0000000000  0.3516190000  0.0000000000
  1.6669280000 -0.4336060000 -0.1006640000  0.0000000000 -0.0923960000 -0.1081900000  0.0000000000 -0.1959560000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  BiF3, BiH3, BiF for aug-DZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.22 eV
# basis set size: 3 s-functions, 3 p-functions, 2 d-functions, 1 f-function, making in total 29 basis functions
Bi  aug-DZVP-MOLOPT-GTH-tier-2
1
2 0 3 6 3 3 2 1
 0.066725  0.159246  2.308274 -0.360718  0.106622  1.788226 -0.115187  0.443921  0.161225 -0.065951
 0.074524 -0.308379 -1.423645  0.279045 -0.421378 -0.757828 -6.929698 -1.887711 -0.083060  0.098673
 0.120000  0.000000  0.000000  0.099873  0.000000  0.000000  9.017785  0.000000  0.014333  0.054267
 0.222221 -0.715303 -0.216478  0.050047 -0.507232 -0.568218 -0.522412 -1.047717 -0.112882  0.155388
 1.317942  0.723433  0.259613  0.000000  0.184382  0.210740  0.000000  0.351619  0.000000  0.000000
 1.666928 -0.433606 -0.100664  0.000000 -0.092396 -0.108190  0.000000 -0.195956  0.000000  0.000000

# generated from tier-2 basis set by removing the highest l-quantum number
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, making in total 45 basis functions
Bi  aug-TZVP-MOLOPT-GTH-tier-1
1
2 0 3 6 4 4 3 2
  0.0412750000  0.1529700000  0.2310160000 -0.8364210000  0.2351420000  0.3306630000  0.2881330000 -0.8449560000  0.6652510000 -0.3697300000  0.4857540000  0.0749680000  0.2969110000  0.0007550000
  0.0659050000  0.0000000000  0.0000000000  0.0000000000 -0.2950930000  0.0000000000  0.0000000000  0.0000000000 -0.7088820000  0.0000000000  0.0000000000  0.0059150000  0.0000000000 -0.2243620000
  0.1052310000  0.2932780000  0.9146680000  0.2656520000  0.0366340000  0.4480700000  0.7895080000  0.4046430000 -0.0958990000 -0.4197880000  0.6688670000  0.0993400000 -0.2587570000  2.1231530000
  0.2449840000 -0.6905520000  0.1835950000  0.2788070000  0.0015150000 -0.7653330000  0.4836020000  0.0172320000 -0.0045470000 -0.7459850000 -0.5382090000  0.0806680000  0.8844100000  0.4126810000
  1.1128520000  0.5780110000 -0.2590130000  0.2952840000  0.0000000000  0.3016530000 -0.2282860000  0.3023320000  0.0000000000  0.3226740000  0.1549300000  0.0000000000  0.2057410000  0.0000000000
  1.4762790000 -0.2821880000  0.0960200000 -0.2547610000  0.0000000000 -0.1147460000  0.0875830000 -0.1749630000  0.0000000000 -0.1626830000 -0.0546610000  0.0000000000 -0.1427520000  0.0000000000

# average deviation of 5 lowest BSE exc. energies of  BiF3, BiH3, BiF for aug-TZVP-MOLOPT-GTH-tier-2 compared to basis set limit: 0.07 eV
# basis set size: 4 s-functions, 4 p-functions, 3 d-functions, 2 f-functions, 1 g-function, making in total 54 basis functions
Bi  aug-TZVP-MOLOPT-GTH-tier-2
1
2 0 4 6 4 4 3 2 1
 0.041275  0.152970  0.231016 -0.836421  0.235142  0.330663  0.288133 -0.844956  0.665251 -0.369730  0.485754  0.074968  0.296911  0.000755 -0.057790
 0.065905  0.000000  0.000000  0.000000 -0.295093  0.000000  0.000000  0.000000 -0.708882  0.000000  0.000000  0.005915  0.000000 -0.224362  0.060271
 0.105231  0.293278  0.914668  0.265652  0.036634  0.448070  0.789508  0.404643 -0.095899 -0.419788  0.668867  0.099340 -0.258757  2.123153  0.071338
 0.244984 -0.690552  0.183595  0.278807  0.001515 -0.765333  0.483602  0.017232 -0.004547 -0.745985 -0.538209  0.080668  0.884410  0.412681  0.464024
 1.112852  0.578011 -0.259013  0.295284  0.000000  0.301653 -0.228286  0.302332  0.000000  0.322674  0.154930  0.000000  0.205741  0.000000  0.000000
 1.476279 -0.282188  0.096020 -0.254761  0.000000 -0.114746  0.087583 -0.174963  0.000000 -0.162683 -0.054661  0.000000 -0.142752  0.000000  0.000000