# all_value

name: cc-pwCV5Z-DK
description: 5Z4P All-electron Douglas-Kroll Core-Valence Quintuple Zeta + Polarization
elt: Fe
data:
IRON
S   27
  1      1.497690E+08           9.531119E-06     
  2      2.672250E+07           2.300510E-05     
  3      5.959000E+06           6.533733E-05     
  4      1.593610E+06           1.539246E-04     
  5      4.934640E+05           3.441447E-04     
  6      1.717900E+05           7.285032E-04     
  7      6.562090E+04           1.517001E-03     
  8      2.696560E+04           3.152876E-03     
  9      1.173530E+04           6.646998E-03     
 10      5.343430E+03           1.421791E-02     
 11      2.522500E+03           3.045407E-02     
 12      1.226430E+03           6.326536E-02     
 13      6.112690E+02           1.217368E-01     
 14      3.113080E+02           2.031899E-01     
 15      1.616240E+02           2.639911E-01     
 16      8.537670E+01           2.217772E-01     
 17      4.579110E+01           9.737963E-02     
 18      2.486770E+01           4.984019E-02     
 19      1.362020E+01           8.424513E-02     
 20      7.481060E+00           6.965248E-02     
 21      4.088170E+00           1.953405E-02     
 22      2.199050E+00           1.411159E-03     
 23      1.148150E+00          -3.351105E-05     
 24      5.772650E-01          -6.461351E-05     
 25      1.976350E-01          -5.426027E-07     
 26      1.089860E-01           9.196538E-06     
 27      5.321600E-02           8.539820E-06     
S   27
  1      1.497690E+08          -4.913763E-06     
  2      2.672250E+07          -1.186149E-05     
  3      5.959000E+06          -3.369390E-05     
  4      1.593610E+06          -7.940325E-05     
  5      4.934640E+05          -1.776260E-04     
  6      1.717900E+05          -3.763323E-04     
  7      6.562090E+04          -7.847577E-04     
  8      2.696560E+04          -1.634599E-03     
  9      1.173530E+04          -3.458929E-03     
 10      5.343430E+03          -7.445276E-03     
 11      2.522500E+03          -1.613255E-02     
 12      1.226430E+03          -3.424328E-02     
 13      6.112690E+02          -6.867767E-02     
 14      3.113080E+02          -1.241129E-01     
 15      1.616240E+02          -1.879234E-01     
 16      8.537670E+01          -2.035676E-01     
 17      4.579110E+01          -8.676264E-02     
 18      2.486770E+01           1.846239E-01     
 19      1.362020E+01           4.648402E-01     
 20      7.481060E+00           3.903679E-01     
 21      4.088170E+00           1.090655E-01     
 22      2.199050E+00           7.382610E-03     
 23      1.148150E+00          -1.537976E-03     
 24      5.772650E-01          -7.905751E-04     
 25      1.976350E-01          -6.577098E-05     
 26      1.089860E-01           8.549943E-05     
 27      5.321600E-02           3.097134E-05     
S   27
  1      1.497690E+08           1.145921E-06     
  2      2.672250E+07           2.766402E-06     
  3      5.959000E+06           7.859110E-06     
  4      1.593610E+06           1.852562E-05     
  5      4.934640E+05           4.145544E-05     
  6      1.717900E+05           8.789446E-05     
  7      6.562090E+04           1.834278E-04     
  8      2.696560E+04           3.827944E-04     
  9      1.173530E+04           8.117003E-04     
 10      5.343430E+03           1.756160E-03     
 11      2.522500E+03           3.832022E-03     
 12      1.226430E+03           8.263218E-03     
 13      6.112690E+02           1.700162E-02     
 14      3.113080E+02           3.230925E-02     
 15      1.616240E+02           5.300739E-02     
 16      8.537670E+01           6.470433E-02     
 17      4.579110E+01           2.828077E-02     
 18      2.486770E+01          -9.137907E-02     
 19      1.362020E+01          -2.999505E-01     
 20      7.481060E+00          -3.644776E-01     
 21      4.088170E+00          -1.915949E-02     
 22      2.199050E+00           4.570656E-01     
 23      1.148150E+00           5.657498E-01     
 24      5.772650E-01           2.232925E-01     
 25      1.976350E-01           1.356199E-02     
 26      1.089860E-01          -2.894495E-03     
 27      5.321600E-02           2.889479E-03     
S   27
  1      1.497690E+08          -2.499184E-07     
  2      2.672250E+07          -6.033367E-07     
  3      5.959000E+06          -1.714026E-06     
  4      1.593610E+06          -4.040379E-06     
  5      4.934640E+05          -9.041239E-06     
  6      1.717900E+05          -1.916995E-05     
  7      6.562090E+04          -4.000594E-05     
  8      2.696560E+04          -8.349108E-05     
  9      1.173530E+04          -1.770532E-04     
 10      5.343430E+03          -3.830627E-04     
 11      2.522500E+03          -8.361335E-04     
 12      1.226430E+03          -1.803028E-03     
 13      6.112690E+02          -3.713337E-03     
 14      3.113080E+02          -7.060540E-03     
 15      1.616240E+02          -1.161964E-02     
 16      8.537670E+01          -1.421996E-02     
 17      4.579110E+01          -6.293242E-03     
 18      2.486770E+01           2.055029E-02     
 19      1.362020E+01           6.959376E-02     
 20      7.481060E+00           8.869390E-02     
 21      4.088170E+00           4.909512E-04     
 22      2.199050E+00          -1.299238E-01     
 23      1.148150E+00          -2.097213E-01     
 24      5.772650E-01          -1.737261E-01     
 25      1.976350E-01           1.060750E-01     
 26      1.089860E-01           4.180125E-01     
 27      5.321600E-02           4.927516E-01     
S   27
  1      1.497690E+08          -5.057064E-07     
  2      2.672250E+07          -1.220404E-06     
  3      5.959000E+06          -3.469376E-06     
  4      1.593610E+06          -8.167834E-06     
  5      4.934640E+05          -1.832321E-05     
  6      1.717900E+05          -3.866489E-05     
  7      6.562090E+04          -8.138991E-05     
  8      2.696560E+04          -1.674412E-04     
  9      1.173530E+04          -3.628889E-04     
 10      5.343430E+03          -7.617575E-04     
 11      2.522500E+03          -1.728858E-03     
 12      1.226430E+03          -3.554612E-03     
 13      6.112690E+02          -7.758713E-03     
 14      3.113080E+02          -1.373763E-02     
 15      1.616240E+02          -2.493160E-02     
 16      8.537670E+01          -2.593594E-02     
 17      4.579110E+01          -1.941813E-02     
 18      2.486770E+01           5.554122E-02     
 19      1.362020E+01           1.214082E-01     
 20      7.481060E+00           2.442000E-01     
 21      4.088170E+00          -9.045983E-02     
 22      2.199050E+00          -2.628125E-01     
 23      1.148150E+00          -7.631501E-01     
 24      5.772650E-01           3.326928E-01     
 25      1.976350E-01           1.404621E+00     
 26      1.089860E-01          -4.692165E-02     
 27      5.321600E-02          -5.871979E-01     
S   27
  1      1.497690E+08          -8.093468E-07     
  2      2.672250E+07          -1.952950E-06     
  3      5.959000E+06          -5.553066E-06     
  4      1.593610E+06          -1.306815E-05     
  5      4.934640E+05          -2.934013E-05     
  6      1.717900E+05          -6.181847E-05     
  7      6.562090E+04          -1.304882E-04     
  8      2.696560E+04          -2.672449E-04     
  9      1.173530E+04          -5.831799E-04     
 10      5.343430E+03          -1.212784E-03     
 11      2.522500E+03          -2.786404E-03     
 12      1.226430E+03          -5.647232E-03     
 13      6.112690E+02          -1.255431E-02     
 14      3.113080E+02          -2.178032E-02     
 15      1.616240E+02          -4.077901E-02     
 16      8.537670E+01          -4.054708E-02     
 17      4.579110E+01          -3.465794E-02     
 18      2.486770E+01           9.685341E-02     
 19      1.362020E+01           2.002373E-01     
 20      7.481060E+00           4.769334E-01     
 21      4.088170E+00          -2.581863E-01     
 22      2.199050E+00          -9.230158E-01     
 23      1.148150E+00          -9.809175E-01     
 24      5.772650E-01           2.397220E+00     
 25      1.976350E-01           3.264145E-01     
 26      1.089860E-01          -2.193316E+00     
 27      5.321600E-02           3.872588E-01     
S   27
  1      1.497690E+08           1.009555E-06     
  2      2.672250E+07           2.438973E-06     
  3      5.959000E+06           6.919803E-06     
  4      1.593610E+06           1.635306E-05     
  5      4.934640E+05           3.641348E-05     
  6      1.717900E+05           7.794704E-05     
  7      6.562090E+04           1.599140E-04     
  8      2.696560E+04           3.433745E-04     
  9      1.173530E+04           6.974589E-04     
 10      5.343430E+03           1.602278E-03     
 11      2.522500E+03           3.239062E-03     
 12      1.226430E+03           7.683257E-03     
 13      6.112690E+02           1.414236E-02     
 14      3.113080E+02           3.109497E-02     
 15      1.616240E+02           4.257946E-02     
 16      8.537670E+01           7.133516E-02     
 17      4.579110E+01           2.183397E-03     
 18      2.486770E+01          -3.611419E-02     
 19      1.362020E+01          -4.667594E-01     
 20      7.481060E+00          -4.745196E-01     
 21      4.088170E+00           3.405478E-01     
 22      2.199050E+00           2.965055E+00     
 23      1.148150E+00          -3.124263E+00     
 24      5.772650E-01          -7.678803E-01     
 25      1.976350E-01           4.549504E+00     
 26      1.089860E-01          -3.555516E+00     
 27      5.321600E-02          -7.601738E-01     
S   27
  1      1.497690E+08          -1.171395E-06     
  2      2.672250E+07          -2.828050E-06     
  3      5.959000E+06          -8.033704E-06     
  4      1.593610E+06          -1.894135E-05     
  5      4.934640E+05          -4.237323E-05     
  6      1.717900E+05          -8.991028E-05     
  7      6.562090E+04          -1.874489E-04     
  8      2.696560E+04          -3.920043E-04     
  9      1.173530E+04          -8.294306E-04     
 10      5.343430E+03          -1.802024E-03     
 11      2.522500E+03          -3.921863E-03     
 12      1.226430E+03          -8.517307E-03     
 13      6.112690E+02          -1.752690E-02     
 14      3.113080E+02          -3.380397E-02     
 15      1.616240E+02          -5.606095E-02     
 16      8.537670E+01          -7.105126E-02     
 17      4.579110E+01          -3.324306E-02     
 18      2.486770E+01           1.098520E-01     
 19      1.362020E+01           4.989928E-01     
 20      7.481060E+00           1.180867E+00     
 21      4.088170E+00          -2.682314E+00     
 22      2.199050E+00          -1.995422E+00     
 23      1.148150E+00           8.024293E+00     
 24      5.772650E-01          -7.388690E+00     
 25      1.976350E-01           3.656810E+00     
 26      1.089860E-01           5.149325E-01     
 27      5.321600E-02          -3.554667E+00     
S   1
  1      2.557100E-02           1.0000000        
S   1
  1      6.622400E+00           1.0000000        
S   1
  1      2.214000E+00           1.0000000        
P   19
  1      8.694730E+04           2.100000E-05     
  2      2.125400E+04           6.500000E-05     
  3      6.741140E+03           2.530000E-04     
  4      2.557160E+03           8.630000E-04     
  5      1.093510E+03           2.880000E-03     
  6      5.061610E+02           8.871000E-03     
  7      2.471390E+02           2.510200E-02     
  8      1.254150E+02           6.332100E-02     
  9      6.565120E+01           1.358630E-01     
 10      3.530790E+01           2.327030E-01     
 11      1.942600E+01           3.046360E-01     
 12      1.084380E+01           2.687880E-01     
 13      6.043590E+00           1.273450E-01     
 14      3.302450E+00           2.283300E-02     
 15      1.763890E+00          -1.141000E-03     
 16      9.213860E-01          -2.029000E-03     
 17      4.603730E-01          -8.150000E-04     
 18      1.837720E-01          -5.400000E-05     
 19      7.583300E-02          -2.000000E-06     
P   19
  1      8.694730E+04          -7.000000E-06     
  2      2.125400E+04          -2.300000E-05     
  3      6.741140E+03          -8.900000E-05     
  4      2.557160E+03          -3.050000E-04     
  5      1.093510E+03          -1.021000E-03     
  6      5.061610E+02          -3.160000E-03     
  7      2.471390E+02          -9.040000E-03     
  8      1.254150E+02          -2.325300E-02     
  9      6.565120E+01          -5.143700E-02     
 10      3.530790E+01          -9.133900E-02     
 11      1.942600E+01          -1.258840E-01     
 12      1.084380E+01          -1.069500E-01     
 13      6.043590E+00           4.101900E-02     
 14      3.302450E+00           2.708820E-01     
 15      1.763890E+00           4.012450E-01     
 16      9.213860E-01           3.176300E-01     
 17      4.603730E-01           1.157220E-01     
 18      1.837720E-01           1.016500E-02     
 19      7.583300E-02          -1.700000E-04     
P   19
  1      8.694730E+04           1.000000E-06     
  2      2.125400E+04           5.000000E-06     
  3      6.741140E+03           1.800000E-05     
  4      2.557160E+03           6.200000E-05     
  5      1.093510E+03           2.060000E-04     
  6      5.061610E+02           6.410000E-04     
  7      2.471390E+02           1.823000E-03     
  8      1.254150E+02           4.724000E-03     
  9      6.565120E+01           1.040000E-02     
 10      3.530790E+01           1.867000E-02     
 11      1.942600E+01           2.558200E-02     
 12      1.084380E+01           2.223100E-02     
 13      6.043590E+00          -1.184000E-02     
 14      3.302450E+00          -6.396100E-02     
 15      1.763890E+00          -1.027460E-01     
 16      9.213860E-01          -8.752100E-02     
 17      4.603730E-01           1.970400E-02     
 18      1.837720E-01           3.183820E-01     
 19      7.583300E-02           5.417010E-01     
P   19
  1      8.694730E+04           2.000000E-06     
  2      2.125400E+04           8.000000E-06     
  3      6.741140E+03           3.000000E-05     
  4      2.557160E+03           1.010000E-04     
  5      1.093510E+03           3.450000E-04     
  6      5.061610E+02           1.044000E-03     
  7      2.471390E+02           3.062000E-03     
  8      1.254150E+02           7.685000E-03     
  9      6.565120E+01           1.753200E-02     
 10      3.530790E+01           3.016100E-02     
 11      1.942600E+01           4.422700E-02     
 12      1.084380E+01           3.394600E-02     
 13      6.043590E+00          -1.352500E-02     
 14      3.302450E+00          -1.194880E-01     
 15      1.763890E+00          -1.621650E-01     
 16      9.213860E-01          -1.665290E-01     
 17      4.603730E-01           1.323570E-01     
 18      1.837720E-01           6.424150E-01     
 19      7.583300E-02           3.670330E-01     
P   19
  1      8.694730E+04           5.000000E-06     
  2      2.125400E+04           1.600000E-05     
  3      6.741140E+03           6.400000E-05     
  4      2.557160E+03           2.050000E-04     
  5      1.093510E+03           7.420000E-04     
  6      5.061610E+02           2.112000E-03     
  7      2.471390E+02           6.608000E-03     
  8      1.254150E+02           1.552500E-02     
  9      6.565120E+01           3.812900E-02     
 10      3.530790E+01           5.988300E-02     
 11      1.942600E+01           1.016430E-01     
 12      1.084380E+01           6.563800E-02     
 13      6.043590E+00          -8.619000E-03     
 14      3.302450E+00          -3.943080E-01     
 15      1.763890E+00          -4.130690E-01     
 16      9.213860E-01           8.383000E-03     
 17      4.603730E-01           1.195480E+00     
 18      1.837720E-01          -8.571000E-02     
 19      7.583300E-02          -7.319400E-01     
P   19
  1      8.694730E+04           7.000000E-06     
  2      2.125400E+04           2.200000E-05     
  3      6.741140E+03           7.500000E-05     
  4      2.557160E+03           2.990000E-04     
  5      1.093510E+03           8.360000E-04     
  6      5.061610E+02           3.150000E-03     
  7      2.471390E+02           7.347000E-03     
  8      1.254150E+02           2.347700E-02     
  9      6.565120E+01           4.108700E-02     
 10      3.530790E+01           9.755200E-02     
 11      1.942600E+01           9.084200E-02     
 12      1.084380E+01           2.145040E-01     
 13      6.043590E+00          -2.163130E-01     
 14      3.302450E+00          -6.998590E-01     
 15      1.763890E+00          -5.724700E-01     
 16      9.213860E-01           2.128303E+00     
 17      4.603730E-01          -6.883840E-01     
 18      1.837720E-01          -1.235466E+00     
 19      7.583300E-02           1.097960E+00     
P   19
  1      8.694730E+04           9.000000E-06     
  2      2.125400E+04           2.900000E-05     
  3      6.741140E+03           1.090000E-04     
  4      2.557160E+03           3.970000E-04     
  5      1.093510E+03           1.230000E-03     
  6      5.061610E+02           4.171000E-03     
  7      2.471390E+02           1.095300E-02     
  8      1.254150E+02           3.129800E-02     
  9      6.565120E+01           6.292500E-02     
 10      3.530790E+01           1.287670E-01     
 11      1.942600E+01           1.531790E-01     
 12      1.084380E+01           3.717700E-01     
 13      6.043590E+00          -8.112890E-01     
 14      3.302450E+00          -1.554388E+00     
 15      1.763890E+00           2.844491E+00     
 16      9.213860E-01          -3.331810E-01     
 17      4.603730E-01          -2.070494E+00     
 18      1.837720E-01           2.197026E+00     
 19      7.583300E-02          -1.047747E+00     
P   1
  1      3.109900E-02           1.0000000        
P   1
  1      1.001280E+01           1.0000000        
P   1
  1      3.186900E+00           1.0000000        
D   11
  1      5.184160E+02           1.600000E-04     
  2      1.528190E+02           1.455000E-03     
  3      5.858690E+01           8.031000E-03     
  4      2.545640E+01           2.971400E-02     
  5      1.178680E+01           8.223200E-02     
  6      5.718610E+00           1.721170E-01     
  7      2.824170E+00           2.605020E-01     
  8      1.379850E+00           2.998410E-01     
  9      6.561600E-01           2.711060E-01     
 10      2.996090E-01           1.810280E-01     
 11      1.293610E-01           7.104300E-02     
D   11
  1      5.184160E+02          -1.770000E-04     
  2      1.528190E+02          -1.610000E-03     
  3      5.858690E+01          -8.916000E-03     
  4      2.545640E+01          -3.317100E-02     
  5      1.178680E+01          -9.400200E-02     
  6      5.718610E+00          -1.993290E-01     
  7      2.824170E+00          -2.718150E-01     
  8      1.379850E+00          -1.664290E-01     
  9      6.561600E-01           1.583620E-01     
 10      2.996090E-01           4.350360E-01     
 11      1.293610E-01           3.719440E-01     
D   11
  1      5.184160E+02          -2.540000E-04     
  2      1.528190E+02          -2.339000E-03     
  3      5.858690E+01          -1.299300E-02     
  4      2.545640E+01          -4.910900E-02     
  5      1.178680E+01          -1.441260E-01     
  6      5.718610E+00          -3.047430E-01     
  7      2.824170E+00          -2.717250E-01     
  8      1.379850E+00           2.521590E-01     
  9      6.561600E-01           6.338040E-01     
 10      2.996090E-01           1.322800E-02     
 11      1.293610E-01          -6.003050E-01     
D   11
  1      5.184160E+02          -3.410000E-04     
  2      1.528190E+02          -3.247000E-03     
  3      5.858690E+01          -1.768300E-02     
  4      2.545640E+01          -6.901000E-02     
  5      1.178680E+01          -2.130540E-01     
  6      5.718610E+00          -4.729490E-01     
  7      2.824170E+00           8.417800E-02     
  8      1.379850E+00           1.019310E+00     
  9      6.561600E-01          -3.538990E-01     
 10      2.996090E-01          -8.589280E-01     
 11      1.293610E-01           5.806560E-01     
D   11
  1      5.184160E+02          -4.710000E-04     
  2      1.528190E+02          -4.007000E-03     
  3      5.858690E+01          -2.411700E-02     
  4      2.545640E+01          -8.928600E-02     
  5      1.178680E+01          -3.436340E-01     
  6      5.718610E+00          -5.125270E-01     
  7      2.824170E+00           1.246333E+00     
  8      1.379850E+00          -2.830500E-02     
  9      6.561600E-01          -1.483245E+00     
 10      2.996090E-01           1.390922E+00     
 11      1.293610E-01          -1.698910E-01     
D   1
  1      5.115500E-02           1.0000000        
D   1
  1      7.098200E+00           1.0000000        
D   1
  1      4.277200E+00           1.0000000        
F   1
  1      1.104710E+01           1.0000000        
F   1
  1      4.854100E+00           1.0000000        
F   1
  1      2.132900E+00           1.0000000        
F   1
  1      9.372000E-01           1.0000000        
F   1
  1      3.141000E-01           1.0000000        
G   1
  1      7.547500E+00           1.0000000        
G   1
  1      3.673700E+00           1.0000000        
G   1
  1      1.788100E+00           1.0000000        
G   1
  1      6.564000E-01           1.0000000        
H   1
  1      6.926300E+00           1.0000000        
H   1
  1      3.252700E+00           1.0000000        
H   1
  1      1.296400E+00           1.0000000        
I   1
  1      7.056900E+00           1.0000000        


name: cc-pwCV5Z-DK
description: 5Z4P All-electron Douglas-Kroll Core-Valence Quintuple Zeta + Polarization
elt: Co
data:
COBALT
S   27
  1      1.61030E+08            1.005831E-05     
  2      2.87558E+07            2.418419E-05     
  3      6.42324E+06            6.846343E-05     
  4      1.72120E+06            0.000160551      
  5 533994.0000000              0.0003573516     
  6 186194.0000000              0.0007524535     
  7  71201.7000000              0.001557729      
  8  29276.2000000              0.003215932      
  9  12742.3000000              0.006731782      
 10   5800.5100000              0.01430107       
 11   2736.9600000              0.03046694       
 12   1329.9900000              0.06307436       
 13    662.6110000              0.1211301        
 14    337.4150000              0.2019129        
 15    175.2340000              0.2621166        
 16     92.6434000              0.2203891        
 17     49.7576000              0.09741493       
 18     27.0728000              0.05139403       
 19     14.8610000              0.08720267       
 20      8.1812100              0.07201628       
 21      4.4794100              0.02033519       
 22      2.4119100              0.001482286      
 23      1.2584400             -3.935072E-05     
 24      0.6312340             -7.063343E-05     
 25      0.2152970             -3.872963E-07     
 26      0.1185100              5.656943E-06     
 27      0.0572090              5.765335E-06     
S   27
  1      1.61030E+08           -5.289415E-06     
  2      2.87558E+07           -1.271923E-05     
  3      6.42324E+06           -3.601347E-05     
  4      1.72120E+06           -8.448201E-05     
  5 533994.0000000             -0.0001881435     
  6 186194.0000000             -0.0003965136     
  7  71201.7000000             -0.0008220461     
  8  29276.2000000             -0.00170092       
  9  12742.3000000             -0.003573935      
 10   5800.5100000             -0.007640675      
 11   2736.9600000             -0.01646716       
 12   1329.9900000             -0.03483002       
 13    662.6110000             -0.06970371       
 14    337.4150000             -0.1257417        
 15    175.2340000             -0.1900435        
 16     92.6434000             -0.2055906        
 17     49.7576000             -0.08810301       
 18     27.0728000              0.1847425        
 19     14.8610000              0.4644587        
 20      8.1812100              0.3893510        
 21      4.4794100              0.1095439        
 22      2.4119100              0.00749383       
 23      1.2584400             -0.001499069      
 24      0.6312340             -0.0007921508     
 25      0.2152970             -6.025659E-05     
 26      0.1185100              6.137086E-05     
 27      0.0572090              1.596147E-05     
S   27
  1      1.61030E+08            1.229605E-06     
  2      2.87558E+07            2.957032E-06     
  3      6.42324E+06            8.373552E-06     
  4      1.72120E+06            1.964835E-05     
  5 533994.0000000              4.377266E-05     
  6 186194.0000000              9.232007E-05     
  7  71201.7000000              0.000191559      
  8  29276.2000000              0.0003971299     
  9  12742.3000000              0.0008362892     
 10   5800.5100000              0.001797242      
 11   2736.9600000              0.003901641      
 12   1329.9900000              0.008385303      
 13    662.6110000              0.01722495       
 14    337.4150000              0.03269722       
 15    175.2340000              0.05361657       
 16     92.6434000              0.06544278       
 17     49.7576000              0.02877317       
 18     27.0728000             -0.09285749       
 19     14.8610000             -0.3037701        
 20      8.1812100             -0.3649679        
 21      4.4794100             -0.01614853       
 22      2.4119100              0.4594886        
 23      1.2584400              0.5645161        
 24      0.6312340              0.2219477        
 25      0.2152970              0.01341422       
 26      0.1185100             -0.002819425      
 27      0.0572090              0.002850658      
S   27
  1      1.61030E+08           -2.623766E-07     
  2      2.87558E+07           -6.309811E-07     
  3      6.42324E+06           -1.786773E-06     
  4      1.72120E+06           -4.192681E-06     
  5 533994.0000000             -9.340377E-06     
  6 186194.0000000             -1.970036E-05     
  7  71201.7000000             -4.087664E-05     
  8  29276.2000000             -8.474813E-05     
  9  12742.3000000             -0.000178474      
 10   5800.5100000             -0.0003835678     
 11   2736.9600000             -0.0008329223     
 12   1329.9900000             -0.001790232      
 13    662.6110000             -0.003680833      
 14    337.4150000             -0.006991583      
 15    175.2340000             -0.0114996        
 16     92.6434000             -0.01407429       
 17     49.7576000             -0.006263082      
 18     27.0728000              0.02044358       
 19     14.8610000              0.06899805       
 20      8.1812100              0.08679416       
 21      4.4794100             -0.0002481641     
 22      2.4119100             -0.1278762        
 23      1.2584400             -0.2042779        
 24      0.6312340             -0.1679982        
 25      0.2152970              0.09731253       
 26      0.1185100              0.4059191        
 27      0.0572090              0.4984338        
S   27
  1      1.61030E+08           -5.219106E-07     
  2      2.87558E+07           -1.254702E-06     
  3      6.42324E+06           -3.555186E-06     
  4      1.72120E+06           -8.332619E-06     
  5 533994.0000000             -1.860578E-05     
  6 186194.0000000             -3.90719E-05      
  7  71201.7000000             -8.171241E-05     
  8  29276.2000000             -0.0001672056     
  9  12742.3000000             -0.0003592347     
 10   5800.5100000             -0.0007508135     
 11   2736.9600000             -0.001690506      
 12   1329.9900000             -0.003475677      
 13    662.6110000             -0.007545748      
 14    337.4150000             -0.01340552       
 15    175.2340000             -0.02418218       
 16     92.6434000             -0.0253850        
 17     49.7576000             -0.01864738       
 18     27.0728000              0.0535809        
 19     14.8610000              0.1194320        
 20      8.1812100              0.2332153        
 21      4.4794100             -0.08449372       
 22      2.4119100             -0.2635046        
 23      1.2584400             -0.7020055        
 24      0.6312340              0.2829039        
 25      0.2152970              1.2814760        
 26      0.1185100              0.08269332       
 27      0.0572090             -0.5151596        
S   27
  1      1.61030E+08           -8.836608E-07     
  2      2.87558E+07           -2.124067E-06     
  3      6.42324E+06           -6.020144E-06     
  4      1.72120E+06           -1.410295E-05     
  5 533994.0000000             -3.152172E-05     
  6 186194.0000000             -6.60715E-05      
  7  71201.7000000             -0.0001386482     
  8  29276.2000000             -0.0002821319     
  9  12742.3000000             -0.0006113458     
 10   5800.5100000             -0.001262795      
 11   2736.9600000             -0.002887387      
 12   1329.9900000             -0.005828135      
 13    662.6110000             -0.01295023       
 14    337.4150000             -0.02239885       
 15    175.2340000             -0.04203284       
 16     92.6434000             -0.04150388       
 17     49.7576000             -0.03625394       
 18     27.0728000              0.1006906        
 19     14.8610000              0.2013184        
 20      8.1812100              0.4996169        
 21      4.4794100             -0.2741211        
 22      2.4119100             -0.9585018        
 23      1.2584400             -0.9159533        
 24      0.6312340              2.3009600        
 25      0.2152970              0.4067037        
 26      0.1185100             -2.0722390        
 27      0.0572090              0.2039038        
S   27
  1      1.61030E+08            1.083962E-06     
  2      2.87558E+07            2.608069E-06     
  3      6.42324E+06            7.378921E-06     
  4      1.72120E+06            1.734385E-05     
  5 533994.0000000              3.851368E-05     
  6 186194.0000000              8.174321E-05     
  7  71201.7000000              0.0001677276     
  8  29276.2000000              0.0003543362     
  9  12742.3000000              0.0007253799     
 10   5800.5100000              0.001622418      
 11   2736.9600000              0.003348887      
 12   1329.9900000              0.007673761      
 13    662.6110000              0.01464827       
 14    337.4150000              0.03072353       
 15    175.2340000              0.0447970        
 16     92.6434000              0.06813346       
 17     49.7576000              0.01080639       
 18     27.0728000             -0.05323183       
 19     14.8610000             -0.4188921        
 20      8.1812100             -0.6190722        
 21      4.4794100              0.5395570        
 22      2.4119100              2.8852480        
 23      1.2584400             -3.2281870        
 24      0.6312340             -0.5981499        
 25      0.2152970              4.2621970        
 26      0.1185100             -3.1973340        
 27      0.0572090             -0.9026527        
S   27
  1      1.61030E+08            1.244828E-06     
  2      2.87558E+07            2.992113E-06     
  3      6.42324E+06            8.480955E-06     
  4      1.72120E+06            1.986664E-05     
  5 533994.0000000              4.44134E-05      
  6 186194.0000000              9.306556E-05     
  7  71201.7000000              0.0001954644     
  8  29276.2000000              0.0003972354     
  9  12742.3000000              0.0008630873     
 10   5800.5100000              0.001777112      
 11   2736.9600000              0.004087733      
 12   1329.9900000              0.008208135      
 13    662.6110000              0.01845557       
 14    337.4150000              0.0317399        
 15    175.2340000              0.06108727       
 16     92.6434000              0.05970255       
 17     49.7576000              0.05810058       
 18     27.0728000             -0.1582299        
 19     14.8610000             -0.3738525        
 20      8.1812100             -1.5325190        
 21      4.4794100              3.3585990        
 22      2.4119100              1.1755130        
 23      1.2584400             -7.4023150        
 24      0.6312340              7.1300430        
 25      0.2152970             -3.6484700        
 26      0.1185100             -0.3800983        
 27      0.0572090              3.3503540        
S   1
  1      0.0271660              1.0000000        
S   1
  1      7.3346000              1.0000000        
S   1
  1      2.6036000              1.0000000        
P   19
  1  97512.6000000              0.0000220        
  2  23815.1000000              0.0000660        
  3   7540.4300000              0.0002520        
  4   2854.0800000              0.0008480        
  5   1217.6900000              0.0028130        
  6    562.5150000              0.0086460        
  7    274.2740000              0.0244890        
  8    139.1140000              0.0618950        
  9     72.8598000              0.1332890        
 10     39.2448000              0.2296000        
 11     21.6430000              0.3028860        
 12     12.1149000              0.2711760        
 13      6.7691200              0.1320160        
 14      3.7052800              0.0248220        
 15      1.9790100             -0.0009360        
 16      1.0312700             -0.0020170        
 17      0.5136090             -0.0008300        
 18      0.2044820             -0.0000530        
 19      0.0838700             -0.0000020        
P   19
  1  97512.6000000             -0.0000080        
  2  23815.1000000             -0.0000230        
  3   7540.4300000             -0.0000900        
  4   2854.0800000             -0.0003030        
  5   1217.6900000             -0.0010070        
  6    562.5150000             -0.0031120        
  7    274.2740000             -0.0089090        
  8    139.1140000             -0.0229590        
  9     72.8598000             -0.0509740        
 10     39.2448000             -0.0910870        
 11     21.6430000             -0.1264160        
 12     12.1149000             -0.1093480        
 13      6.7691200              0.0360560        
 14      3.7052800              0.2668180        
 15      1.9790100              0.4018200        
 16      1.0312700              0.3216300        
 17      0.5136090              0.1188690        
 18      0.2044820              0.0106110        
 19      0.0838700             -0.0002040        
P   19
  1  97512.6000000              0.0000020        
  2  23815.1000000              0.0000050        
  3   7540.4300000              0.0000200        
  4   2854.0800000              0.0000660        
  5   1217.6900000              0.0002230        
  6    562.5150000              0.0006820        
  7    274.2740000              0.0019780        
  8    139.1140000              0.0050420        
  9     72.8598000              0.0113810        
 10     39.2448000              0.0200420        
 11     21.6430000              0.0287430        
 12     12.1149000              0.0236180        
 13      6.7691200             -0.0094800        
 14      3.7052800             -0.0734850        
 15      1.9790100             -0.1067580        
 16      1.0312700             -0.1068070        
 17      0.5136090              0.0419610        
 18      0.2044820              0.3566630        
 19      0.0838700              0.5236540        
P   19
  1  97512.6000000              0.0000030        
  2  23815.1000000              0.0000080        
  3   7540.4300000              0.0000320        
  4   2854.0800000              0.0001050        
  5   1217.6900000              0.0003580        
  6    562.5150000              0.0010780        
  7    274.2740000              0.0031740        
  8    139.1140000              0.0079580        
  9     72.8598000              0.0182850        
 10     39.2448000              0.0315250        
 11     21.6430000              0.0468610        
 12     12.1149000              0.0364210        
 13      6.7691200             -0.0118170        
 14      3.7052800             -0.1276830        
 15      1.9790100             -0.1731630        
 16      1.0312700             -0.1635510        
 17      0.5136090              0.1536860        
 18      0.2044820              0.6349130        
 19      0.0838700              0.3577730        
P   19
  1  97512.6000000              0.0000060        
  2  23815.1000000              0.0000170        
  3   7540.4300000              0.0000670        
  4   2854.0800000              0.0002110        
  5   1217.6900000              0.0007580        
  6    562.5150000              0.0021560        
  7    274.2740000              0.0067440        
  8    139.1140000              0.0158960        
  9     72.8598000              0.0391480        
 10     39.2448000              0.0618960        
 11     21.6430000              0.1055240        
 12     12.1149000              0.0714280        
 13      6.7691200             -0.0044130        
 14      3.7052800             -0.4223150        
 15      1.9790100             -0.4262330        
 16      1.0312700              0.0815560        
 17      0.5136090              1.1466020        
 18      0.2044820             -0.1112240        
 19      0.0838700             -0.7105390        
P   19
  1  97512.6000000              0.0000070        
  2  23815.1000000              0.0000220        
  3   7540.4300000              0.0000780        
  4   2854.0800000              0.0002990        
  5   1217.6900000              0.0008450        
  6    562.5150000              0.0031230        
  7    274.2740000              0.0074230        
  8    139.1140000              0.0233610        
  9     72.8598000              0.0418220        
 10     39.2448000              0.0975620        
 11     21.6430000              0.0946120        
 12     12.1149000              0.2204310        
 13      6.7691200             -0.2118190        
 14      3.7052800             -0.7588750        
 15      1.9790100             -0.4724910        
 16      1.0312700              2.0963660        
 17      0.5136090             -0.7589120        
 18      0.2044820             -1.1642940        
 19      0.0838700              1.0676890        
P   19
  1  97512.6000000              0.0000100        
  2  23815.1000000              0.0000310        
  3   7540.4300000              0.0001100        
  4   2854.0800000              0.0004180        
  5   1217.6900000              0.0011970        
  6    562.5150000              0.0043860        
  7    274.2740000              0.0105980        
  8    139.1140000              0.0331430        
  9     72.8598000              0.0606140        
 10     39.2448000              0.1404950        
 11     21.6430000              0.1393730        
 12     12.1149000              0.4499180        
 13      6.7691200             -0.9931010        
 14      3.7052800             -1.4130860        
 15      1.9790100              2.9290650        
 16      1.0312700             -0.6058880        
 17      0.5136090             -1.8335560        
 18      0.2044820              2.0771050        
 19      0.0838700             -0.9947610        
P   1
  1      0.0341020              1.0000000        
P   1
  1     11.2264000              1.0000000        
P   1
  1      3.6309000              1.0000000        
D   11
  1    545.1100000              0.0001810        
  2    160.5580000              0.0016350        
  3     61.6223000              0.0089410        
  4     26.8224000              0.0327080        
  5     12.4583000              0.0893220        
  6      6.0606600              0.1819660        
  7      2.9951700              0.2666540        
  8      1.4647770              0.2974140        
  9      0.6982420              0.2620050        
 10      0.3200570              0.1719960        
 11      0.1388040              0.0667780        
D   11
  1    545.1100000             -0.0002090        
  2    160.5580000             -0.0019030        
  3     61.6223000             -0.0104410        
  4     26.8224000             -0.0384790        
  5     12.4583000             -0.1079020        
  6      6.0606600             -0.2222780        
  7      2.9951700             -0.2817040        
  8      1.4647770             -0.1294980        
  9      0.6982420              0.2102160        
 10      0.3200570              0.4320100        
 11      0.1388040              0.3313770        
D   11
  1    545.1100000              0.0002770        
  2    160.5580000              0.0025550        
  3     61.6223000              0.0139620        
  4     26.8224000              0.0525040        
  5     12.4583000              0.1517350        
  6      6.0606600              0.3163190        
  7      2.9951700              0.2342970        
  8      1.4647770             -0.3302410        
  9      0.6982420             -0.5981010        
 10      0.3200570              0.0737630        
 11      0.1388040              0.5953900        
D   11
  1    545.1100000             -0.0003850        
  2    160.5580000             -0.0036800        
  3     61.6223000             -0.0196840        
  4     26.8224000             -0.0765810        
  5     12.4583000             -0.2355780        
  6      6.0606600             -0.5047020        
  7      2.9951700              0.2497730        
  8      1.4647770              0.9813720        
  9      0.6982420             -0.5418260        
 10      0.3200570             -0.7166120        
 11      0.1388040              0.6007770        
D   11
  1    545.1100000             -0.0005830        
  2    160.5580000             -0.0042550        
  3     61.6223000             -0.0289000        
  4     26.8224000             -0.0939660        
  5     12.4583000             -0.4172350        
  6      6.0606600             -0.4197820        
  7      2.9951700              1.4598530        
  8      1.4647770             -0.5170060        
  9      0.6982420             -1.1613150        
 10      0.3200570              1.4364000        
 11      0.1388040             -0.3666040        
D   1
  1      0.0550170              1.0000000        
D   1
  1      8.0293000              1.0000000        
D   1
  1      4.9005000              1.0000000        
F   1
  1     12.5542000              1.0000000        
F   1
  1      5.5551000              1.0000000        
F   1
  1      2.4581000              1.0000000        
F   1
  1      1.0877000              1.0000000        
F   1
  1      0.3686000              1.0000000        
G   1
  1      8.7355000              1.0000000        
G   1
  1      4.2811000              1.0000000        
G   1
  1      2.0981000              1.0000000        
G   1
  1      0.7828000              1.0000000        
H   1
  1      7.8788000              1.0000000        
H   1
  1      3.7437000              1.0000000        
H   1
  1      1.5288000              1.0000000        
I   1
  1      8.0114000              1.0000000        
I   1
  1      3.6607000              1.0000000        


name: cc-pwCV5Z-DK
description: 5Z4P All-electron Douglas-Kroll Core-Valence Quintuple Zeta + Polarization
elt: Ni
data:
NICKEL
S   27
  1      1.68793E+08            1.11455E-05      
  2      3.01369E+07            2.674566E-05     
  3      6.73075E+06            7.560786E-05     
  4      1.80337E+06            0.0001769323     
  5 559438.0000000              0.0003929173     
  6 195064.0000000              0.0008248052     
  7  74600.7000000              0.001701009      
  8  30681.7000000              0.003494599      
  9  13360.3000000              0.007272797      
 10   6086.1600000              0.01535118       
 11   2874.6200000              0.03249089       
 12   1398.7200000              0.06684987       
 13    697.9810000              0.1276102        
 14    356.1100000              0.2114163        
 15    185.3460000              0.2728573        
 16     98.2221000              0.2286785        
 17     52.8834000              0.09942012       
 18     28.8424000              0.04031309       
 19     15.8664000              0.05927035       
 20      8.7493300              0.04712619       
 21      4.7948200              0.01288533       
 22      2.5812400              0.0008317535     
 23      1.3445000             -7.554855E-05     
 24      0.6723740             -6.85942E-05      
 25      0.2246400              1.366875E-07     
 26      0.1201920             -7.552748E-08     
 27      0.0581540              9.323819E-07     
S   27
  1      1.68793E+08           -5.043764E-06     
  2      3.01369E+07           -1.210492E-05     
  3      6.73075E+06           -3.422672E-05     
  4      1.80337E+06           -8.012597E-05     
  5 559438.0000000             -0.000178053      
  6 195064.0000000             -0.0003741491     
  7  74600.7000000             -0.0007729059     
  8  30681.7000000             -0.001591974      
  9  13360.3000000             -0.003327596      
 10   6086.1600000             -0.007074535      
 11   2874.6200000             -0.01517166       
 12   1398.7200000             -0.03197645       
 13    697.9810000             -0.06391677       
 14    356.1100000             -0.1155230        
 15    185.3460000             -0.1756848        
 16     98.2221000             -0.1910176        
 17     52.8834000             -0.07648369       
 18     28.8424000              0.1982116        
 19     15.8664000              0.4740300        
 20      8.7493300              0.3847731        
 21      4.7948200              0.1045997        
 22      2.5812400              0.006103306      
 23      1.3445000             -0.002299311      
 24      0.6723740             -0.001081425      
 25      0.2246400             -7.510386E-05     
 26      0.1201920              4.010015E-05     
 27      0.0581540             -1.281769E-05     
S   27
  1      1.68793E+08            1.330912E-06     
  2      3.01369E+07            3.194398E-06     
  3      6.73075E+06            9.033045E-06     
  4      1.80337E+06            2.115166E-05     
  5 559438.0000000              4.70163E-05      
  6 195064.0000000              9.886182E-05     
  7  74600.7000000              0.0002043699     
  8  30681.7000000              0.0004216639     
  9  13360.3000000              0.0008829815     
 10   6086.1600000              0.001885769      
 11   2874.6200000              0.004068372      
 12   1398.7200000              0.00869209       
 13    697.9810000              0.01775274       
 14    356.1100000              0.0334876        
 15    185.3460000              0.05445887       
 16     98.2221000              0.06548033       
 17     52.8834000              0.02662443       
 18     28.8424000             -0.09916549       
 19     15.8664000             -0.3121481        
 20      8.7493300             -0.3590690        
 21      4.7948200              0.002604259      
 22      2.5812400              0.4711867        
 23      1.3445000              0.5527499        
 24      0.6723740              0.2135531        
 25      0.2246400              0.01362464       
 26      0.1201920             -0.003080643      
 27      0.0581540              0.002927857      
S   27
  1      1.68793E+08           -2.819239E-07     
  2      3.01369E+07           -6.766625E-07     
  3      6.73075E+06           -1.913452E-06     
  4      1.80337E+06           -4.480559E-06     
  5 559438.0000000             -9.959456E-06     
  6 195064.0000000             -2.094236E-05     
  7  74600.7000000             -4.329337E-05     
  8  30681.7000000             -8.932529E-05     
  9  13360.3000000             -0.0001870752     
 10   6086.1600000             -0.0003995025     
 11   2874.6200000             -0.000862274      
 12   1398.7200000             -0.001842008      
 13    697.9810000             -0.003766607      
 14    356.1100000             -0.0071071        
 15    185.3460000             -0.01159882       
 16     98.2221000             -0.01397056       
 17     52.8834000             -0.005773919      
 18     28.8424000              0.02171281       
 19     15.8664000              0.07030194       
 20      8.7493300              0.08462533       
 21      4.7948200             -0.005047669      
 22      2.5812400             -0.1296901        
 23      1.3445000             -0.2012956        
 24      0.6723740             -0.1582789        
 25      0.2246400              0.1163200        
 26      0.1201920              0.4124561        
 27      0.0581540              0.4807054        
S   27
  1      1.68793E+08           -5.758226E-07     
  2      3.01369E+07           -1.38159E-06      
  3      6.73075E+06           -3.909269E-06     
  4      1.80337E+06           -9.14339E-06      
  5 559438.0000000             -2.037045E-05     
  6 195064.0000000             -4.264871E-05     
  7  74600.7000000             -8.886206E-05     
  8  30681.7000000             -0.0001809535     
  9  13360.3000000             -0.0003866838     
 10   6086.1600000             -0.0008027343     
 11   2874.6200000             -0.00179786       
 12   1398.7200000             -0.003669051      
 13    697.9810000             -0.007937377      
 14    356.1100000             -0.01396658       
 15    185.3460000             -0.02511315       
 16     98.2221000             -0.02566644       
 17     52.8834000             -0.01852144       
 18     28.8424000              0.05817027       
 19     15.8664000              0.1236915        
 20      8.7493300              0.2398630        
 21      4.7948200             -0.09725587       
 22      2.5812400             -0.2959249        
 23      1.3445000             -0.6959261        
 24      0.6723740              0.3665478        
 25      0.2246400              1.2213420        
 26      0.1201920              0.04730264       
 27      0.0581540             -0.4820361        
S   27
  1      1.68793E+08           -9.674943E-07     
  2      3.01369E+07           -2.321048E-06     
  3      6.73075E+06           -6.56906E-06      
  4      1.80337E+06           -1.535772E-05     
  5 559438.0000000             -3.424501E-05     
  6 195064.0000000             -7.158093E-05     
  7  74600.7000000             -0.0001495874     
  8  30681.7000000             -0.0003031282     
  9  13360.3000000             -0.0006526477     
 10   6086.1600000             -0.00134082       
 11   2874.6200000             -0.003044579      
 12   1398.7200000             -0.006111454      
 13    697.9810000             -0.01350153       
 14    356.1100000             -0.02318684       
 15    185.3460000             -0.04322462       
 16     98.2221000             -0.04171037       
 17     52.8834000             -0.03556996       
 18     28.8424000              0.1066222        
 19     15.8664000              0.2047607        
 20      8.7493300              0.5238749        
 21      4.7948200             -0.3124284        
 22      2.5812400             -1.0563740        
 23      1.3445000             -0.7333535        
 24      0.6723740              2.2736060        
 25      0.2246400              0.1293375        
 26      0.1201920             -1.8379900        
 27      0.0581540              0.2467702        
S   27
  1      1.68793E+08            1.219283E-06     
  2      3.01369E+07            2.927075E-06     
  3      6.73075E+06            8.274214E-06     
  4      1.80337E+06            1.938851E-05     
  5 559438.0000000              4.304164E-05     
  6 195064.0000000              9.073844E-05     
  7  74600.7000000              0.0001867539     
  8  30681.7000000              0.000388259      
  9  13360.3000000              0.0008041199     
 10   6086.1600000              0.001745217      
 11   2874.6200000              0.003693127      
 12   1398.7200000              0.008099889      
 13    697.9810000              0.01610158       
 14    356.1100000              0.03171001       
 15    185.3460000              0.04955722       
 16     98.2221000              0.06568098       
 17     52.8834000              0.02018518       
 18     28.8424000             -0.08281828       
 19     15.8664000             -0.3786365        
 20      8.7493300             -0.8691045        
 21      4.7948200              1.0440740        
 22      2.5812400              2.7351460        
 23      1.3445000             -3.8497350        
 24      0.6723740              0.2236010        
 25      0.2246400              3.6624860        
 26      0.1201920             -3.1322300        
 27      0.0581540             -0.5312799        
S   27
  1      1.68793E+08            1.322514E-06     
  2      3.01369E+07            3.170046E-06     
  3      6.73075E+06            8.985543E-06     
  4      1.80337E+06            2.094946E-05     
  5 559438.0000000              4.697022E-05     
  6 195064.0000000              9.71579E-05      
  7  74600.7000000              0.0002069702     
  8  30681.7000000              0.0004060092     
  9  13360.3000000              0.0009187785     
 10   6086.1600000              0.001758203      
 11   2874.6200000              0.00438095       
 12   1398.7200000              0.00782895       
 13    697.9810000              0.0199857        
 14    356.1100000              0.02869828       
 15    185.3460000              0.0684648        
 16     98.2221000              0.04130795       
 17     52.8834000              0.09157975       
 18     28.8424000             -0.2333703        
 19     15.8664000             -0.2092151        
 20      8.7493300             -2.0472240        
 21      4.7948200              4.7032490        
 22      2.5812400             -0.8023461        
 23      1.3445000             -5.9141560        
 24      0.6723740              6.7956740        
 25      0.2246400             -4.5843590        
 26      0.1201920              1.1645270        
 27      0.0581540              2.3855290        
S   1
  1      0.0277230              1.0000000        
S   1
  1      8.2138000              1.0000000        
S   1
  1      2.9486000              1.0000000        
P   19
  1 104158.0000000              0.0000240        
  2  25289.1000000              0.0000710        
  3   7974.0600000              0.0002700        
  4   3013.0100000              0.0009000        
  5   1286.4100000              0.0029550        
  6    595.8550000              0.0089790        
  7    291.6560000              0.0251730        
  8    148.5440000              0.0630870        
  9     78.0737000              0.1350930        
 10     42.1478000              0.2320840        
 11     23.2599000              0.3048650        
 12     13.0121000              0.2689810        
 13      7.2639900              0.1273410        
 14      3.9735700              0.0226490        
 15      2.1215600             -0.0014960        
 16      1.1051500             -0.0023130        
 17      0.5499500             -0.0009250        
 18      0.2109760             -0.0000590        
 19      0.0846800              0.0000020        
P   19
  1 104158.0000000             -0.0000080        
  2  25289.1000000             -0.0000250        
  3   7974.0600000             -0.0000960        
  4   3013.0100000             -0.0003220        
  5   1286.4100000             -0.0010610        
  6    595.8550000             -0.0032420        
  7    291.6560000             -0.0091870        
  8    148.5440000             -0.0234940        
  9     78.0737000             -0.0518810        
 10     42.1478000             -0.0925700        
 11     23.2599000             -0.1279250        
 12     13.0121000             -0.1071910        
 13      7.2639900              0.0450880        
 14      3.9735700              0.2753100        
 15      2.1215600              0.4006790        
 16      1.1051500              0.3121110        
 17      0.5499500              0.1165030        
 18      0.2109760              0.0109500        
 19      0.0846800             -0.0004560        
P   19
  1 104158.0000000              0.0000020        
  2  25289.1000000              0.0000050        
  3   7974.0600000              0.0000200        
  4   3013.0100000              0.0000650        
  5   1286.4100000              0.0002170        
  6    595.8550000              0.0006530        
  7    291.6560000              0.0018820        
  8    148.5440000              0.0047430        
  9     78.0737000              0.0106900        
 10     42.1478000              0.0187080        
 11     23.2599000              0.0268930        
 12     13.0121000              0.0209700        
 13      7.2639900             -0.0104270        
 14      3.9735700             -0.0696820        
 15      2.1215600             -0.0955950        
 16      1.1051500             -0.0977650        
 17      0.5499500              0.0389470        
 18      0.2109760              0.3452550        
 19      0.0846800              0.5265360        
P   19
  1 104158.0000000              0.0000040        
  2  25289.1000000              0.0000110        
  3   7974.0600000              0.0000410        
  4   3013.0100000              0.0001340        
  5   1286.4100000              0.0004580        
  6    595.8550000              0.0013370        
  7    291.6560000              0.0039890        
  8    148.5440000              0.0096870        
  9     78.0737000              0.0227420        
 10     42.1478000              0.0378790        
 11     23.2599000              0.0588910        
 12     13.0121000              0.0404660        
 13      7.2639900             -0.0143880        
 14      3.9735700             -0.1788770        
 15      2.1215600             -0.2026780        
 16      1.1051500             -0.1551100        
 17      0.5499500              0.2878760        
 18      0.2109760              0.6314600        
 19      0.0846800              0.2620860        
P   19
  1 104158.0000000              0.0000060        
  2  25289.1000000              0.0000190        
  3   7974.0600000              0.0000740        
  4   3013.0100000              0.0002340        
  5   1286.4100000              0.0008290        
  6    595.8550000              0.0023390        
  7    291.6560000              0.0072320        
  8    148.5440000              0.0169390        
  9     78.0737000              0.0414520        
 10     42.1478000              0.0655390        
 11     23.2599000              0.1111980        
 12     13.0121000              0.0751090        
 13      7.2639900             -0.0190020        
 14      3.9735700             -0.4847590        
 15      2.1215600             -0.4090310        
 16      1.1051500              0.2615810        
 17      0.5499500              1.0593320        
 18      0.2109760             -0.3141640        
 19      0.0846800             -0.6289690        
P   19
  1 104158.0000000              0.0000080        
  2  25289.1000000              0.0000250        
  3   7974.0600000              0.0000880        
  4   3013.0100000              0.0003320        
  5   1286.4100000              0.0009370        
  6    595.8550000              0.0034100        
  7    291.6560000              0.0080480        
  8    148.5440000              0.0251120        
  9     78.0737000              0.0448180        
 10     42.1478000              0.1038800        
 11     23.2599000              0.1028040        
 12     13.0121000              0.2396150        
 13      7.2639900             -0.2936930        
 14      3.9735700             -0.8582750        
 15      2.1215600             -0.1754300        
 16      1.1051500              2.1212470        
 17      0.5499500             -1.1875640        
 18      0.2109760             -0.8018700        
 19      0.0846800              1.0006810        
P   19
  1 104158.0000000              0.0000110        
  2  25289.1000000              0.0000360        
  3   7974.0600000              0.0001210        
  4   3013.0100000              0.0004810        
  5   1286.4100000              0.0012740        
  6    595.8550000              0.0049790        
  7    291.6560000              0.0109720        
  8    148.5440000              0.0371840        
  9     78.0737000              0.0613990        
 10     42.1478000              0.1591110        
 11     23.2599000              0.1374730        
 12     13.0121000              0.5368010        
 13      7.2639900             -1.4484750        
 14      3.9735700             -0.9215800        
 15      2.1215600              3.2225130        
 16      1.1051500             -1.6253210        
 17      0.5499500             -0.9546340        
 18      0.2109760              1.7502800        
 19      0.0846800             -1.0325020        
P   1
  1      0.0338250              1.0000000        
P   1
  1     12.4876000              1.0000000        
P   1
  1      4.0560000              1.0000000        
D   11
  1    606.3219000              0.0001750        
  2    178.0133000              0.0015890        
  3     68.1978800              0.0087470        
  4     29.6844500              0.0322300        
  5     13.8110200              0.0881300        
  6      6.7329400              0.1786790        
  7      3.3339400              0.2602620        
  8      1.6332300              0.2887410        
  9      0.7793770              0.2577120        
 10      0.3572790              0.1830620        
 11      0.1546890              0.0924910        
D   11
  1    606.3219000             -0.0001800        
  2    178.0133000             -0.0016390        
  3     68.1978800             -0.0090510        
  4     29.6844500             -0.0335490        
  5     13.8110200             -0.0938500        
  6      6.7329400             -0.1922910        
  7      3.3339400             -0.2488300        
  8      1.6332300             -0.1470970        
  9      0.7793770              0.1116550        
 10      0.3572790              0.3505420        
 11      0.1546890              0.4117870        
D   11
  1    606.3219000              0.0002520        
  2    178.0133000              0.0023260        
  3     68.1978800              0.0128210        
  4     29.6844500              0.0482080        
  5     13.8110200              0.1383100        
  6      6.7329400              0.2885600        
  7      3.3339400              0.2632470        
  8      1.6332300             -0.1857870        
  9      0.7793770             -0.5540290        
 10      0.3572790             -0.1971970        
 11      0.1546890              0.4546310        
D   11
  1    606.3219000             -0.0003460        
  2    178.0133000             -0.0033530        
  3     68.1978800             -0.0179140        
  4     29.6844500             -0.0703320        
  5     13.8110200             -0.2107640        
  6      6.7329400             -0.4608870        
  7      3.3339400              0.0843710        
  8      1.6332300              0.8568230        
  9      0.7793770             -0.0668550        
 10      0.3572790             -0.7883020        
 11      0.1546890              0.0988680        
D   11
  1    606.3219000              0.0004490        
  2    178.0133000              0.0038930        
  3     68.1978800              0.0229740        
  4     29.6844500              0.0841790        
  5     13.8110200              0.3161640        
  6      6.7329400              0.4971100        
  7      3.3339400             -1.0251380        
  8      1.6332300             -0.2645880        
  9      0.7793770              1.3547650        
 10      0.3572790             -0.6768780        
 11      0.1546890             -0.5849220        
D   1
  1      0.0610440              1.0000000        
D   1
  1      8.7417000              1.0000000        
D   1
  1      5.1900000              1.0000000        
F   1
  1     14.0323000              1.0000000        
F   1
  1      6.2546000              1.0000000        
F   1
  1      2.7879000              1.0000000        
F   1
  1      1.2426000              1.0000000        
F   1
  1      0.4261000              1.0000000        
G   1
  1     10.1227000              1.0000000        
G   1
  1      4.9792000              1.0000000        
G   1
  1      2.4492000              1.0000000        
G   1
  1      0.9247000              1.0000000        
H   1
  1      8.8642000              1.0000000        
H   1
  1      4.2443000              1.0000000        
H   1
  1      1.7637000              1.0000000        
I   1
  1      8.9517000              1.0000000        
I   1
  1      4.2210000              1.0000000        


name: cc-pwCV5Z-DK
description: 5Z4P All-electron Douglas-Kroll Core-Valence Quintuple Zeta + Polarization
elt: Cu
data:
COPPER
S   27
  1      1.93188E+08            1.077111E-05     
  2      3.39452E+07            2.625955E-05     
  3      7.51046E+06            7.413449E-05     
  4      2.00199E+06            0.0001734629     
  5 619378.0000000              0.0003840298     
  6 215606.0000000              0.0008032141     
  7  82327.1000000              0.001649225      
  8  33788.4000000              0.003372931      
  9  14670.0000000              0.006989594      
 10   6657.4400000              0.01470704       
 11   3130.2600000              0.03109209       
 12   1515.6100000              0.06402318       
 13    752.5880000              0.1223119        
 14    382.2490000              0.2021016        
 15    198.2370000              0.2578689        
 16    104.8100000              0.2105213        
 17     56.3885000              0.09118179       
 18     30.7830000              0.05811314       
 19     16.9770000              0.09982583       
 20      9.3972500              0.07825785       
 21      5.1723800              0.02124379       
 22      2.7953500              0.001490741      
 23      1.4589000             -8.034167E-05     
 24      0.7287110             -8.694162E-05     
 25      0.2376420             -4.981296E-07     
 26      0.1278210             -2.831761E-07     
 27      0.0618150             -3.684816E-07     
S   27
  1      1.93188E+08           -6.055029E-06     
  2      3.39452E+07           -1.476355E-05     
  3      7.51046E+06           -4.168743E-05     
  4      2.00199E+06           -9.757587E-05     
  5 619378.0000000             -0.0002161504     
  6 215606.0000000             -0.0004525034     
  7  82327.1000000             -0.0009305228     
  8  33788.4000000             -0.00190745       
  9  14670.0000000             -0.003968234      
 10   6657.4400000             -0.008403249      
 11   3130.2600000             -0.0179753        
 12   1515.6100000             -0.03781603       
 13    752.5880000             -0.07530726       
 14    382.2490000             -0.1347303        
 15    198.2370000             -0.2004800        
 16    104.8100000             -0.2103662        
 17     56.3885000             -0.08099849       
 18     30.7830000              0.2019008        
 19     16.9770000              0.4684795        
 20      9.3972500              0.3716495        
 21      5.1723800              0.1005149        
 22      2.7953500              0.006557564      
 23      1.4589000             -0.001464478      
 24      0.7287110             -0.0007554723     
 25      0.2376420             -4.298019E-05     
 26      0.1278210              2.008032E-05     
 27      0.0618150             -1.28462E-05      
S   27
  1      1.93188E+08            1.365622E-06     
  2      3.39452E+07            3.330013E-06     
  3      7.51046E+06            9.404136E-06     
  4      2.00199E+06            2.201838E-05     
  5 619378.0000000              4.879563E-05     
  6 215606.0000000              0.0001022349     
  7  82327.1000000              0.0002104518     
  8  33788.4000000              0.0004322946     
  9  14670.0000000              0.0009017209     
 10   6657.4400000              0.001920162      
 11   3130.2600000              0.004141411      
 12   1515.6100000              0.008862935      
 13    752.5880000              0.01816551       
 14    382.2490000              0.03433784       
 15    198.2370000              0.05584286       
 16    104.8100000              0.06656064       
 17     56.3885000              0.02553591       
 18     30.7830000             -0.1053112        
 19     16.9770000             -0.3198780        
 20      9.3972500             -0.3556905        
 21      5.1723800              0.01130417       
 22      2.7953500              0.4740647        
 23      1.4589000              0.5533553        
 24      0.7287110              0.2082356        
 25      0.2376420              0.0116683        
 26      0.1278210             -0.002622343      
 27      0.0618150              0.002690526      
S   27
  1      1.93188E+08           -2.789768E-07     
  2      3.39452E+07           -6.802742E-07     
  3      7.51046E+06           -1.921131E-06     
  4      2.00199E+06           -4.498099E-06     
  5 619378.0000000             -9.968316E-06     
  6 215606.0000000             -2.088599E-05     
  7  82327.1000000             -4.299405E-05     
  8  33788.4000000             -8.831869E-05     
  9  14670.0000000             -0.0001842403     
 10   6657.4400000             -0.0003923213     
 11   3130.2600000             -0.0008464902     
 12   1515.6100000             -0.001811466      
 13    752.5880000             -0.003717044      
 14    382.2490000             -0.007029216      
 15    198.2370000             -0.01147243       
 16    104.8100000             -0.01370233       
 17     56.3885000             -0.005346494      
 18     30.7830000              0.02228982       
 19     16.9770000              0.06967914       
 20      9.3972500              0.0810406        
 21      5.1723800             -0.007157706      
 22      2.7953500             -0.1263160        
 23      1.4589000             -0.1946258        
 24      0.7287110             -0.1527500        
 25      0.2376420              0.1154243        
 26      0.1278210              0.3991441        
 27      0.0618150              0.4799799        
S   27
  1      1.93188E+08            5.256631E-07     
  2      3.39452E+07            1.281398E-06     
  3      7.51046E+06            3.620811E-06     
  4      2.00199E+06            8.468753E-06     
  5 619378.0000000              1.880668E-05     
  6 215606.0000000              3.924933E-05     
  7  82327.1000000              8.137567E-05     
  8  33788.4000000              0.000165174      
  9  14670.0000000              0.000350962      
 10   6657.4400000              0.0007282674     
 11   3130.2600000              0.001625411      
 12   1515.6100000              0.003335832      
 13    752.5880000              0.007208186      
 14    382.2490000              0.01278165       
 15    198.2370000              0.02283162       
 16    104.8100000              0.02334065       
 17     56.3885000              0.01595276       
 18     30.7830000             -0.05434073       
 19     16.9770000             -0.1136366        
 20      9.3972500             -0.2099786        
 21      5.1723800              0.09414343       
 22      2.7953500              0.2422684        
 23      1.4589000              0.6087557        
 24      0.7287110             -0.2343794        
 25      0.2376420             -1.1416750        
 26      0.1278210             -0.1782541        
 27      0.0618150              0.4035479        
S   27
  1      1.93188E+08           -1.018537E-06     
  2      3.39452E+07           -2.482537E-06     
  3      7.51046E+06           -7.016568E-06     
  4      2.00199E+06           -1.640376E-05     
  5 619378.0000000             -3.646087E-05     
  6 215606.0000000             -7.596561E-05     
  7  82327.1000000             -0.0001579847     
  8  33788.4000000             -0.0003190542     
  9  14670.0000000             -0.0006832399     
 10   6657.4400000             -0.001402533      
 11   3130.2600000             -0.003175317      
 12   1515.6100000             -0.006406116      
 13    752.5880000             -0.01414823       
 14    382.2490000             -0.02446125       
 15    198.2370000             -0.04539208       
 16    104.8100000             -0.04364678       
 17     56.3885000             -0.03593717       
 18     30.7830000              0.1158014        
 19     16.9770000              0.2189176        
 20      9.3972500              0.5339716        
 21      5.1723800             -0.3667391        
 22      2.7953500             -0.9950360        
 23      1.4589000             -0.7916657        
 24      0.7287110              2.2174050        
 25      0.2376420              0.2946674        
 26      0.1278210             -1.7996860        
 27      0.0618150              0.1028281        
S   27
  1      1.93188E+08            1.20746E-06      
  2      3.39452E+07            2.94561E-06      
  3      7.51046E+06            8.312365E-06     
  4      2.00199E+06            1.949021E-05     
  5 619378.0000000              4.307576E-05     
  6 215606.0000000              9.073116E-05     
  7  82327.1000000              0.0001850359     
  8  33788.4000000              0.0003861571     
  9  14670.0000000              0.0007865736     
 10   6657.4400000              0.001732797      
 11   3130.2600000              0.00358064       
 12   1515.6100000              0.008097814      
 13    752.5880000              0.01558648       
 14    382.2490000              0.03216552       
 15    198.2370000              0.04720413       
 16    104.8100000              0.06880884       
 17     56.3885000              0.008728479      
 18     30.7830000             -0.06368039       
 19     16.9770000             -0.4284988        
 20      9.3972500             -0.7491074        
 21      5.1723800              0.9663569        
 22      2.7953500              2.5473610        
 23      1.4589000             -3.3894080        
 24      0.7287110             -0.1558572        
 25      0.2376420              3.8360120        
 26      0.1278210             -3.0972150        
 27      0.0618150             -0.6882707        
S   27
  1      1.93188E+08            1.406211E-06     
  2      3.39452E+07            3.425372E-06     
  3      7.51046E+06            9.691645E-06     
  4      2.00199E+06            2.261509E-05     
  5 619378.0000000              5.045662E-05     
  6 215606.0000000              0.0001043775     
  7  82327.1000000              0.0002199608     
  8  33788.4000000              0.0004344424     
  9  14670.0000000              0.0009629595     
 10   6657.4400000              0.001882724      
 11   3130.2600000              0.004546442      
 12   1515.6100000              0.008470707      
 13    752.5880000              0.02070016       
 14    382.2490000              0.03167919       
 15    198.2370000              0.07012152       
 16    104.8100000              0.04923578       
 17     56.3885000              0.08273867       
 18     30.7830000             -0.2216691        
 19     16.9770000             -0.3170282        
 20      9.3972500             -1.9510380        
 21      5.1723800              4.7655350        
 22      2.7953500             -0.8952648        
 23      1.4589000             -5.7607260        
 24      0.7287110              6.4636960        
 25      0.2376420             -4.0960100        
 26      0.1278210              0.7479657        
 27      0.0618150              2.4905270        
S   1
  1      0.0293030              1.0000000        
S   1
  1      9.2493000              1.0000000        
S   1
  1      3.2876000              1.0000000        
P   19
  1 110294.0000000              0.0000260        
  2  26939.1000000              0.0000750        
  3   8550.7100000              0.0002810        
  4   3246.1900000              0.0009180        
  5   1388.4600000              0.0029920        
  6    642.4740000              0.0090870        
  7    313.5700000              0.0255820        
  8    159.1610000              0.0643480        
  9     83.4414000              0.1376450        
 10     45.0196000              0.2349520        
 11     24.8894000              0.3047840        
 12     13.9731000              0.2648080        
 13      7.8257100              0.1241960        
 14      4.2863200              0.0222350        
 15      2.2903400             -0.0009000        
 16      1.1934200             -0.0017820        
 17      0.5937650             -0.0006950        
 18      0.2244380             -0.0000370        
 19      0.0890540             -0.0000010        
P   19
  1 110294.0000000             -0.0000090        
  2  26939.1000000             -0.0000270        
  3   8550.7100000             -0.0001020        
  4   3246.1900000             -0.0003340        
  5   1388.4600000             -0.0010910        
  6    642.4740000             -0.0033330        
  7    313.5700000             -0.0094840        
  8    159.1610000             -0.0243520        
  9     83.4414000             -0.0537450        
 10     45.0196000             -0.0953630        
 11     24.8894000             -0.1301120        
 12     13.9731000             -0.1056390        
 13      7.8257100              0.0508120        
 14      4.2863200              0.2812260        
 15      2.2903400              0.4021990        
 16      1.1934200              0.3078070        
 17      0.5937650              0.1096300        
 18      0.2244380              0.0091710        
 19      0.0890540             -0.0004380        
P   19
  1 110294.0000000              0.0000020        
  2  26939.1000000              0.0000050        
  3   8550.7100000              0.0000200        
  4   3246.1900000              0.0000650        
  5   1388.4600000              0.0002140        
  6    642.4740000              0.0006440        
  7    313.5700000              0.0018640        
  8    159.1610000              0.0047140        
  9     83.4414000              0.0106300        
 10     45.0196000              0.0184760        
 11     24.8894000              0.0262980        
 12     13.9731000              0.0196530        
 13      7.8257100             -0.0111480        
 14      4.2863200             -0.0686400        
 15      2.2903400             -0.0915680        
 16      1.1934200             -0.0936840        
 17      0.5937650              0.0390660        
 18      0.2244380              0.3402200        
 19      0.0890540              0.5267450        
P   19
  1 110294.0000000              0.0000040        
  2  26939.1000000              0.0000100        
  3   8550.7100000              0.0000400        
  4   3246.1900000              0.0001260        
  5   1388.4600000              0.0004320        
  6    642.4740000              0.0012550        
  7    313.5700000              0.0037740        
  8    159.1610000              0.0091680        
  9     83.4414000              0.0216050        
 10     45.0196000              0.0355600        
 11     24.8894000              0.0552330        
 12     13.9731000              0.0354750        
 13      7.8257100             -0.0139680        
 14      4.2863200             -0.1677020        
 15      2.2903400             -0.1792800        
 16      1.1934200             -0.1598730        
 17      0.5937650              0.2578420        
 18      0.2244380              0.6467550        
 19      0.0890540              0.2746030        
P   19
  1 110294.0000000              0.0000070        
  2  26939.1000000              0.0000200        
  3   8550.7100000              0.0000790        
  4   3246.1900000              0.0002440        
  5   1388.4600000              0.0008600        
  6    642.4740000              0.0024180        
  7    313.5700000              0.0075320        
  8    159.1610000              0.0176530        
  9     83.4414000              0.0433520        
 10     45.0196000              0.0676910        
 11     24.8894000              0.1152020        
 12     13.9731000              0.0737700        
 13      7.8257100             -0.0230050        
 14      4.2863200             -0.5121360        
 15      2.2903400             -0.3816750        
 16      1.1934200              0.2588690        
 17      0.5937650              1.0576180        
 18      0.2244380             -0.3088970        
 19      0.0890540             -0.6050570        
P   19
  1 110294.0000000              0.0000090        
  2  26939.1000000              0.0000260        
  3   8550.7100000              0.0000900        
  4   3246.1900000              0.0003330        
  5   1388.4600000              0.0009350        
  6    642.4740000              0.0033830        
  7    313.5700000              0.0080790        
  8    159.1610000              0.0250980        
  9     83.4414000              0.0451110        
 10     45.0196000              0.1032270        
 11     24.8894000              0.1026140        
 12     13.9731000              0.2345540        
 13      7.8257100             -0.3024320        
 14      4.2863200             -0.8409990        
 15      2.2903400             -0.1611940        
 16      1.1934200              2.0920550        
 17      0.5937650             -1.1789640        
 18      0.2244380             -0.7973400        
 19      0.0890540              1.0105300        
P   19
  1 110294.0000000              0.0000120        
  2  26939.1000000              0.0000370        
  3   8550.7100000              0.0001290        
  4   3246.1900000              0.0004600        
  5   1388.4600000              0.0013520        
  6    642.4740000              0.0046720        
  7    313.5700000              0.0117990        
  8    159.1610000              0.0349680        
  9     83.4414000              0.0673370        
 10     45.0196000              0.1440250        
 11     24.8894000              0.1712510        
 12     13.9731000              0.4656640        
 13      7.8257100             -1.3932960        
 14      4.2863200             -0.8568460        
 15      2.2903400              3.0067100        
 16      1.1934200             -1.3521260        
 17      0.5937650             -1.1255820        
 18      0.2244380              1.8070530        
 19      0.0890540             -1.0605300        
P   1
  1      0.0351590              1.0000000        
P   1
  1     14.0287000              1.0000000        
P   1
  1      4.5543000              1.0000000        
D   11
  1    772.5680000              0.0001330        
  2    226.9250000              0.0012050        
  3     87.1443000              0.0067640        
  4     38.2132000              0.0258160        
  5     17.9612000              0.0729480        
  6      8.8561500              0.1564260        
  7      4.4634420              0.2437200        
  8      2.2373760              0.2867800        
  9      1.0986540              0.2689430        
 10      0.5225900              0.1994720        
 11      0.2368530              0.1028820        
D   11
  1    772.5680000             -0.0001650        
  2    226.9250000             -0.0014980        
  3     87.1443000             -0.0084440        
  4     38.2132000             -0.0324170        
  5     17.9612000             -0.0938520        
  6      8.8561500             -0.2065660        
  7      4.4634420             -0.2911760        
  8      2.2373760             -0.1807960        
  9      1.0986540              0.1358870        
 10      0.5225900              0.3842560        
 11      0.2368530              0.3645460        
D   11
  1    772.5680000              0.0001970        
  2    226.9250000              0.0018220        
  3     87.1443000              0.0102100        
  4     38.2132000              0.0398450        
  5     17.9612000              0.1178100        
  6      8.8561500              0.2756010        
  7      4.4634420              0.2897810        
  8      2.2373760             -0.1939950        
  9      1.0986540             -0.5830370        
 10      0.5225900             -0.1696990        
 11      0.2368530              0.5171400        
D   11
  1    772.5680000             -0.0002760        
  2    226.9250000             -0.0027780        
  3     87.1443000             -0.0146190        
  4     38.2132000             -0.0611040        
  5     17.9612000             -0.1818600        
  6      8.8561500             -0.4875970        
  7      4.4634420             -0.0267970        
  8      2.2373760              0.9955180        
  9      1.0986540             -0.0675450        
 10      0.5225900             -0.9273900        
 11      0.2368530              0.2357130        
D   11
  1    772.5680000              0.0003980        
  2    226.9250000              0.0033780        
  3     87.1443000              0.0206020        
  4     38.2132000              0.0767260        
  5     17.9612000              0.3059720        
  6      8.8561500              0.6264760        
  7      4.4634420             -1.1729970        
  8      2.2373760             -0.3053710        
  9      1.0986540              1.6280130        
 10      0.5225900             -0.9952610        
 11      0.2368530             -0.4062770        
D   1
  1      0.0988750              1.0000000        
D   1
  1     10.8911000              1.0000000        
D   1
  1      6.4090000              1.0000000        
F   1
  1     16.3865000              1.0000000        
F   1
  1      7.2710000              1.0000000        
F   1
  1      3.2263000              1.0000000        
F   1
  1      1.4316000              1.0000000        
F   1
  1      0.4948000              1.0000000        
G   1
  1     11.5271000              1.0000000        
G   1
  1      5.7073000              1.0000000        
G   1
  1      2.8258000              1.0000000        
G   1
  1      1.0876000              1.0000000        
H   1
  1     10.0259000              1.0000000        
H   1
  1      4.8506000              1.0000000        
H   1
  1      2.0678000              1.0000000        
I   1
  1     10.0254000              1.0000000        
I   1
  1      4.8998000              1.0000000        


name: cc-pwCV5Z-DK
description: 5Z4P All-electron Douglas-Kroll Core-Valence Quintuple Zeta + Polarization
elt: Zn
data:
ZINC
S   27
  1      1.87413E+08            1.32955E-05      
  2      3.35127E+07            3.167949E-05     
  3      7.50475E+06            8.906429E-05     
  4      2.01787E+06            0.0002066572     
  5 628578.0000000              0.0004548837     
  6 220163.0000000              0.0009443108     
  7  84595.2000000              0.00192281       
  8  34955.5000000              0.003891104      
  9  15290.3000000              0.007964529      
 10   6994.9300000              0.01652745       
 11   3316.5900000              0.03446738       
 12   1619.2400000              0.07020339       
 13    810.3430000              0.1334825        
 14    414.3930000              0.2218817        
 15    216.0580000              0.2905487        
 16    114.6350000              0.2514154        
 17     61.7623000              0.1104322        
 18     33.6924000              0.01654259       
 19     18.5315000              0.001175604      
 20     10.2144000              4.394482E-06     
 21      5.5942800              5.086233E-05     
 22      3.0096800             -8.735267E-05     
 23      1.5668400              1.185909E-05     
 24      0.7814370             -1.239493E-05     
 25      0.2581180              4.864255E-06     
 26      0.1385560             -3.929613E-06     
 27      0.0661710              1.707123E-06     
S   27
  1      1.87413E+08           -4.189355E-06     
  2      3.35127E+07           -9.983841E-06     
  3      7.50475E+06           -2.807705E-05     
  4      2.01787E+06           -6.51837E-05      
  5 628578.0000000             -0.0001436122     
  6 220163.0000000             -0.0002985641     
  7  84595.2000000             -0.0006093739     
  8  34955.5000000             -0.001237597      
  9  15290.3000000             -0.002548436      
 10   6994.9300000             -0.00534001       
 11   3316.5900000             -0.01133271       
 12   1619.2400000             -0.02381435       
 13    810.3430000             -0.04800837       
 14    414.3930000             -0.0888337        
 15    216.0580000             -0.1410912        
 16    114.6350000             -0.1625539        
 17     61.7623000             -0.06570208       
 18     33.6924000              0.2026356        
 19     18.5315000              0.4792005        
 20     10.2144000              0.3835192        
 21      5.5942800              0.1036154        
 22      3.0096800              0.00913744       
 23      1.5668400              0.001425789      
 24      0.7814370              0.0003278608     
 25      0.2581180              7.459593E-06     
 26      0.1385560              8.4389E-06       
 27      0.0661710             -4.561934E-06     
S   27
  1      1.87413E+08            1.587541E-06     
  2      3.35127E+07            3.783451E-06     
  3      7.50475E+06            1.064027E-05     
  4      2.01787E+06            2.470467E-05     
  5 628578.0000000              5.443301E-05     
  6 220163.0000000              0.0001131937     
  7  84595.2000000              0.0002310621     
  8  34955.5000000              0.0004696011     
  9  15290.3000000              0.0009673158     
 10   6994.9300000              0.002030553      
 11   3316.5900000              0.004315288      
 12   1619.2400000              0.009112518      
 13    810.3430000              0.01848399       
 14    414.3930000              0.03473297       
 15    216.0580000              0.05649734       
 16    114.6350000              0.06818806       
 17     61.7623000              0.02848286       
 18     33.6924000             -0.1040963        
 19     18.5315000             -0.3255060        
 20     10.2144000             -0.3639222        
 21      5.5942800              0.0148837        
 22      3.0096800              0.4842177        
 23      1.5668400              0.5547911        
 24      0.7814370              0.1974334        
 25      0.2581180              0.008659206      
 26      0.1385560             -0.002571016      
 27      0.0661710              0.0007635916     
S   27
  1      1.87413E+08           -3.216638E-07     
  2      3.35127E+07           -7.665877E-07     
  3      7.50475E+06           -2.155931E-06     
  4      2.01787E+06           -5.00558E-06      
  5 628578.0000000             -1.102973E-05     
  6 220163.0000000             -2.293461E-05     
  7  84595.2000000             -4.682742E-05     
  8  34955.5000000             -9.514057E-05     
  9  15290.3000000             -0.0001961162     
 10   6994.9300000             -0.0004113547     
 11   3316.5900000             -0.000875603      
 12   1619.2400000             -0.001846674      
 13    810.3430000             -0.003757805      
 14    414.3930000             -0.007052919      
 15    216.0580000             -0.01155813       
 16    114.6350000             -0.01392747       
 17     61.7623000             -0.006029029      
 18     33.6924000              0.02223314       
 19     18.5315000              0.0707465        
 20     10.2144000              0.08410092       
 21      5.5942800             -0.009538366      
 22      3.0096800             -0.1293246        
 23      1.5668400             -0.2048438        
 24      0.7814370             -0.1509100        
 25      0.2581180              0.1434650        
 26      0.1385560              0.4156941        
 27      0.0661710              0.4761157        
S   27
  1      1.87413E+08            8.970167E-07     
  2      3.35127E+07            2.136911E-06     
  3      7.50475E+06            6.014076E-06     
  4      2.01787E+06            1.394519E-05     
  5 628578.0000000              3.080642E-05     
  6 220163.0000000              6.374807E-05     
  7  84595.2000000              0.0001313128     
  8  34955.5000000              0.0002628654     
  9  15290.3000000              0.0005544613     
 10   6994.9300000              0.001125645      
 11   3316.5900000              0.002501648      
 12   1619.2400000              0.005000885      
 13    810.3430000              0.01087524       
 14    414.3930000              0.01880912       
 15    216.0580000              0.03452653       
 16    114.6350000              0.03443579       
 17     61.7623000              0.02738852       
 18     33.6924000             -0.08427969       
 19     18.5315000             -0.1705452        
 20     10.2144000             -0.3495087        
 21      5.5942800              0.2018431        
 22      3.0096800              0.4776662        
 23      1.5668400              0.8519198        
 24      0.7814370             -0.8356815        
 25      0.2581180             -1.4250480        
 26      0.1385560              0.5713802        
 27      0.0661710              0.5322771        
S   27
  1      1.87413E+08           -1.240683E-06     
  2      3.35127E+07           -2.956355E-06     
  3      7.50475E+06           -8.316677E-06     
  4      2.01787E+06           -1.930012E-05     
  5 628578.0000000             -4.256985E-05     
  6 220163.0000000             -8.835662E-05     
  7  84595.2000000             -0.000181025      
  8  34955.5000000             -0.0003657439     
  9  15290.3000000             -0.0007606877     
 10   6994.9300000             -0.001576167      
 11   3316.5900000             -0.003412004      
 12   1619.2400000             -0.00705628       
 13    810.3430000             -0.01474439       
 14    414.3930000             -0.02690687       
 15    216.0580000             -0.04624064       
 16    114.6350000             -0.05234725       
 17     61.7623000             -0.02986905       
 18     33.6924000              0.09875184       
 19     18.5315000              0.2937935        
 20     10.2144000              0.5744894        
 21      5.5942800             -0.4751036        
 22      3.0096800             -1.5175250        
 23      1.5668400              0.09945024       
 24      0.7814370              2.4779920        
 25      0.2581180             -1.6658000        
 26      0.1385560             -0.7478743        
 27      0.0661710              0.9641101        
S   27
  1      1.87413E+08            1.626315E-06     
  2      3.35127E+07            3.878098E-06     
  3      7.50475E+06            1.089554E-05     
  4      2.01787E+06            2.534641E-05     
  5 628578.0000000              5.564508E-05     
  6 220163.0000000              0.0001165369     
  7  84595.2000000              0.0002349487     
  8  34955.5000000              0.0004877277     
  9  15290.3000000              0.0009730738     
 10   6994.9300000              0.002138865      
 11   3316.5900000              0.004287427      
 12   1619.2400000              0.009764826      
 13    810.3430000              0.01818025       
 14    414.3930000              0.03845584       
 15    216.0580000              0.05456963       
 16    114.6350000              0.08531694       
 17     61.7623000              0.00837324       
 18     33.6924000             -0.06089183       
 19     18.5315000             -0.5785153        
 20     10.2144000             -1.1032020        
 21      5.5942800              2.2840940        
 22      3.0096800              2.2290710        
 23      1.5668400             -6.1223910        
 24      0.7814370              3.5202910        
 25      0.2581180              1.7479200        
 26      0.1385560             -3.8325180        
 27      0.0661710              1.7443180        
S   27
  1      1.87413E+08            1.677404E-06     
  2      3.35127E+07            3.984774E-06     
  3      7.50475E+06            1.126999E-05     
  4      2.01787E+06            2.590042E-05     
  5 628578.0000000              5.822197E-05     
  6 220163.0000000              0.0001165111     
  7  84595.2000000              0.0002549601     
  8  34955.5000000              0.0004596676     
  9  15290.3000000              0.001135424      
 10   6994.9300000              0.001824378      
 11   3316.5900000              0.005462728      
 12   1619.2400000              0.007396035      
 13    810.3430000              0.02556833       
 14    414.3930000              0.0238386        
 15    216.0580000              0.09502993       
 16    114.6350000              0.006923243      
 17     61.7623000              0.1880996        
 18     33.6924000             -0.4031428        
 19     18.5315000             -0.2440123        
 20     10.2144000             -2.6311870        
 21      5.5942800              8.5665470        
 22      3.0096800             -8.5502990        
 23      1.5668400              1.5561710        
 24      0.7814370              3.8758550        
 25      0.2581180             -7.7835480        
 26      0.1385560              7.9747250        
 27      0.0661710             -2.8277670        
S   1
  1      0.0309860              1.0000000        
S   1
  1     10.4638000              1.0000000        
S   1
  1      3.9705000              1.0000000        
P   19
  1 110349.0000000              0.0000290        
  2  26971.3000000              0.0000860        
  3   8560.0700000              0.0003190        
  4   3248.8000000              0.0010420        
  5   1389.4100000              0.0033820        
  6    643.0430000              0.0102180        
  7    314.0050000              0.0285420        
  8    159.4890000              0.0709800        
  9     83.6662000              0.1489460        
 10     45.1574000              0.2476940        
 11     24.9630000              0.3081340        
 12     14.0043000              0.2485630        
 13      7.8326700              0.1053980        
 14      4.2841000              0.0180980        
 15      2.2890100              0.0018050        
 16      1.1943600              0.0005080        
 17      0.5942580              0.0001340        
 18      0.2272730              0.0000180        
 19      0.0901660             -0.0000020        
P   19
  1 110349.0000000             -0.0000110        
  2  26971.3000000             -0.0000320        
  3   8560.0700000             -0.0001200        
  4   3248.8000000             -0.0003920        
  5   1389.4100000             -0.0012760        
  6    643.0430000             -0.0038800        
  7    314.0050000             -0.0109680        
  8    159.4890000             -0.0278670        
  9     83.6662000             -0.0604080        
 10     45.1574000             -0.1045170        
 11     24.9630000             -0.1367160        
 12     14.0043000             -0.0949910        
 13      7.8326700              0.0828040        
 14      4.2841000              0.3099380        
 15      2.2890100              0.4014410        
 16      1.1943600              0.2798230        
 17      0.5942580              0.0844380        
 18      0.2272730              0.0057710        
 19      0.0901660             -0.0000180        
P   19
  1 110349.0000000              0.0000020        
  2  26971.3000000              0.0000060        
  3   8560.0700000              0.0000220        
  4   3248.8000000              0.0000720        
  5   1389.4100000              0.0002370        
  6    643.0430000              0.0007110        
  7    314.0050000              0.0020410        
  8    159.4890000              0.0051170        
  9     83.6662000              0.0113250        
 10     45.1574000              0.0192410        
 11     24.9630000              0.0262580        
 12     14.0043000              0.0163940        
 13      7.8326700             -0.0177270        
 14      4.2841000             -0.0728180        
 15      2.2890100             -0.0887520        
 16      1.1943600             -0.0839300        
 17      0.5942580              0.0543040        
 18      0.2272730              0.3485410        
 19      0.0901660              0.5191090        
P   19
  1 110349.0000000              0.0000040        
  2  26971.3000000              0.0000100        
  3   8560.0700000              0.0000400        
  4   3248.8000000              0.0001270        
  5   1389.4100000              0.0004290        
  6    643.0430000              0.0012540        
  7    314.0050000              0.0037040        
  8    159.4890000              0.0090070        
  9     83.6662000              0.0206180        
 10     45.1574000              0.0335950        
 11     24.9630000              0.0492430        
 12     14.0043000              0.0268980        
 13      7.8326700             -0.0259740        
 14      4.2841000             -0.1537760        
 15      2.2890100             -0.1514190        
 16      1.1943600             -0.1407890        
 17      0.5942580              0.2265360        
 18      0.2272730              0.6573710        
 19      0.0901660              0.2855030        
P   19
  1 110349.0000000             -0.0000080        
  2  26971.3000000             -0.0000230        
  3   8560.0700000             -0.0000890        
  4   3248.8000000             -0.0002780        
  5   1389.4100000             -0.0009650        
  6    643.0430000             -0.0027350        
  7    314.0050000             -0.0083440        
  8    159.4890000             -0.0196410        
  9     83.6662000             -0.0466850        
 10     45.1574000             -0.0724680        
 11     24.9630000             -0.1171690        
 12     14.0043000             -0.0661700        
 13      7.8326700              0.0672210        
 14      4.2841000              0.5455140        
 15      2.2890100              0.2986520        
 16      1.1943600             -0.3006940        
 17      0.5942580             -1.0330560        
 18      0.2272730              0.3363690        
 19      0.0901660              0.5663970        
P   19
  1 110349.0000000              0.0000100        
  2  26971.3000000              0.0000290        
  3   8560.0700000              0.0001020        
  4   3248.8000000              0.0003700        
  5   1389.4100000              0.0010620        
  6    643.0430000              0.0037250        
  7    314.0050000              0.0090710        
  8    159.4890000              0.0271760        
  9     83.6662000              0.0492880        
 10     45.1574000              0.1068350        
 11     24.9630000              0.1107210        
 12     14.0043000              0.2171670        
 13      7.8326700             -0.3921410        
 14      4.2841000             -0.8336390        
 15      2.2890100              0.0643050        
 16      1.1943600              1.9844580        
 17      0.5942580             -1.3037680        
 18      0.2272730             -0.6698580        
 19      0.0901660              0.9791770        
P   19
  1 110349.0000000              0.0000140        
  2  26971.3000000              0.0000380        
  3   8560.0700000              0.0001520        
  4   3248.8000000              0.0004590        
  5   1389.4100000              0.0016600        
  6    643.0430000              0.0045180        
  7    314.0050000              0.0145030        
  8    159.4890000              0.0328420        
  9     83.6662000              0.0828600        
 10     45.1574000              0.1181970        
 11     24.9630000              0.2543090        
 12     14.0043000              0.2760680        
 13      7.8326700             -1.4206840        
 14      4.2841000             -0.5341910        
 15      2.2890100              2.8985470        
 16      1.1943600             -1.5851120        
 17      0.5942580             -0.9388230        
 18      0.2272730              1.8070550        
 19      0.0901660             -1.1246340        
P   1
  1      0.0356510              1.0000000        
P   1
  1     15.0735000              1.0000000        
P   1
  1      4.7557000              1.0000000        
D   11
  1    926.9627000              0.0001140        
  2    270.1065000              0.0010450        
  3    102.9159000              0.0060400        
  4     44.8868000              0.0238440        
  5     21.0709200              0.0688060        
  6     10.4233800              0.1498840        
  7      5.3068920              0.2374320        
  8      2.7032700              0.2844710        
  9      1.3536570              0.2718060        
 10      0.6588680              0.2029220        
 11      0.3075040              0.1027770        
D   11
  1    926.9627000              0.0001590        
  2    270.1065000              0.0014620        
  3    102.9159000              0.0084850        
  4     44.8868000              0.0337380        
  5     21.0709200              0.0998900        
  6     10.4233800              0.2254390        
  7      5.3068920              0.3226860        
  8      2.7032700              0.1867430        
  9      1.3536570             -0.1836600        
 10      0.6588680             -0.4166810        
 11      0.3075040             -0.3112890        
D   11
  1    926.9627000              0.0001770        
  2    270.1065000              0.0016750        
  3    102.9159000              0.0096030        
  4     44.8868000              0.0389100        
  5     21.0709200              0.1173870        
  6     10.4233800              0.2969250        
  7      5.3068920              0.2963580        
  8      2.7032700             -0.3097160        
  9      1.3536570             -0.5814690        
 10      0.6588680             -0.0557460        
 11      0.3075040              0.5580510        
D   11
  1    926.9627000             -0.0002180        
  2    270.1065000             -0.0022710        
  3    102.9159000             -0.0120740        
  4     44.8868000             -0.0531800        
  5     21.0709200             -0.1581770        
  6     10.4233800             -0.4540890        
  7      5.3068920             -0.0494540        
  8      2.7032700              0.9554020        
  9      1.3536570             -0.0124550        
 10      0.6588680             -1.0231310        
 11      0.3075040              0.2646770        
D   11
  1    926.9627000              0.0003280        
  2    270.1065000              0.0028660        
  3    102.9159000              0.0177090        
  4     44.8868000              0.0688210        
  5     21.0709200              0.2715290        
  6     10.4233800              0.6502930        
  7      5.3068920             -1.0108450        
  8      2.7032700             -0.5947150        
  9      1.3536570              1.7472200        
 10      0.6588680             -0.8204530        
 11      0.3075040             -0.6823180        
D   1
  1      0.1332210              1.0000000        
D   1
  1     11.6620000              1.0000000        
D   1
  1      7.2916000              1.0000000        
F   1
  1     17.7978000              1.0000000        
F   1
  1      7.9981000              1.0000000        
F   1
  1      3.5942000              1.0000000        
F   1
  1      1.6152000              1.0000000        
F   1
  1      0.5673000              1.0000000        
G   1
  1     12.8657000              1.0000000        
G   1
  1      6.4248000              1.0000000        
G   1
  1      3.2084000              1.0000000        
G   1
  1      1.2524000              1.0000000        
H   1
  1     11.1996000              1.0000000        
H   1
  1      5.4804000              1.0000000        
H   1
  1      2.3903000              1.0000000        
I   1
  1     11.0549000              1.0000000        
I   1
  1      5.6334000              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Y
data:
YTTRIUM
S   1
  1     12.8787000              1.0000000        
S   1
  1      9.1154700              1.0000000        
S   1
  1      5.9362600              1.0000000        
S   1
  1      3.8375900              1.0000000        
S   1
  1      2.3535900              1.0000000        
S   1
  1      1.4200400              1.0000000        
S   1
  1      0.8273420              1.0000000        
S   1
  1      0.5858690              1.0000000        
S   1
  1      0.3062050              1.0000000        
S   1
  1      0.1936810              1.0000000        
S   1
  1      0.1090870              1.0000000        
S   1
  1      0.0716920              1.0000000        
S   1
  1      0.0288350              1.0000000        
P   1
  1      9.8920000              1.0000000        
P   1
  1      7.1644100              1.0000000        
P   1
  1      4.4728200              1.0000000        
P   1
  1      3.0540500              1.0000000        
P   1
  1      1.7505200              1.0000000        
P   1
  1      1.2338500              1.0000000        
P   1
  1      0.8399490              1.0000000        
P   1
  1      0.5479480              1.0000000        
P   1
  1      0.2920040              1.0000000        
P   1
  1      0.1393990              1.0000000        
P   1
  1      0.0952000              1.0000000        
P   1
  1      0.0656180              1.0000000        
P   1
  1      0.0325600              1.0000000        
D   1
  1      8.7169300              1.0000000        
D   1
  1      6.8608200              1.0000000        
D   1
  1      4.8086700              1.0000000        
D   1
  1      2.8500400              1.0000000        
D   1
  1      1.6603100              1.0000000        
D   1
  1      1.1383800              1.0000000        
D   1
  1      0.7489640              1.0000000        
D   1
  1      0.4464870              1.0000000        
D   1
  1      0.2262360              1.0000000        
D   1
  1      0.1374620              1.0000000        
D   1
  1      0.0827110              1.0000000        
D   1
  1      0.0422930              1.0000000        
F   1
  1      7.8073700              1.0000000        
F   1
  1      5.7026400              1.0000000        
F   1
  1      3.1902700              1.0000000        
F   1
  1      1.9757000              1.0000000        
F   1
  1      1.2185300              1.0000000        
F   1
  1      0.8354970              1.0000000        
F   1
  1      0.4988390              1.0000000        
F   1
  1      0.2543920              1.0000000        
F   1
  1      0.1356050              1.0000000        
F   1
  1      0.0843310              1.0000000        
F   1
  1      0.0487800              1.0000000        
G   1
  1      9.4001600              1.0000000        
G   1
  1      5.2336700              1.0000000        
G   1
  1      3.6978900              1.0000000        
G   1
  1      2.2529600              1.0000000        
G   1
  1      1.5586100              1.0000000        
G   1
  1      0.8953080              1.0000000        
G   1
  1      0.5897330              1.0000000        
G   1
  1      0.3417410              1.0000000        
G   1
  1      0.1671670              1.0000000        
G   1
  1      0.1007750              1.0000000        
G   1
  1      0.0559580              1.0000000        
H   1
  1      8.4098800              1.0000000        
H   1
  1      4.9638300              1.0000000        
H   1
  1      2.4035100              1.0000000        
H   1
  1      1.6500600              1.0000000        
H   1
  1      1.0131400              1.0000000        
H   1
  1      0.6312210              1.0000000        
H   1
  1      0.3051200              1.0000000        
H   1
  1      0.1364880              1.0000000        
I   1
  1      4.7183400              1.0000000        
I   1
  1      2.3076500              1.0000000        
I   1
  1      1.5000300              1.0000000        
I   1
  1      0.9344530              1.0000000        
I   1
  1      0.4987140              1.0000000        
I   1
  1      0.2133070              1.0000000        
K   1
  1      2.0205300              1.0000000        
K   1
  1      1.3795100              1.0000000        
K   1
  1      0.7512810              1.0000000        
K   1
  1      0.3459520              1.0000000        
L   1
  1      2.6824100              1.0000000        
L   1
  1      1.6818600              1.0000000        
L   1
  1      0.5866530              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Zr
data:
ZIRCONIUM
S   1
  1     19.0753000              1.0000000        
S   1
  1     11.2123000              1.0000000        
S   1
  1      6.4210300              1.0000000        
S   1
  1      4.0629800              1.0000000        
S   1
  1      2.4701200              1.0000000        
S   1
  1      1.5518100              1.0000000        
S   1
  1      1.0374600              1.0000000        
S   1
  1      0.6829940              1.0000000        
S   1
  1      0.3982600              1.0000000        
S   1
  1      0.2187890              1.0000000        
S   1
  1      0.1361700              1.0000000        
S   1
  1      0.0797050              1.0000000        
S   1
  1      0.0372740              1.0000000        
P   1
  1     13.2235000              1.0000000        
P   1
  1      8.5994800              1.0000000        
P   1
  1      5.8917700              1.0000000        
P   1
  1      4.0306000              1.0000000        
P   1
  1      2.5886500              1.0000000        
P   1
  1      1.8073900              1.0000000        
P   1
  1      1.1612900              1.0000000        
P   1
  1      0.7206450              1.0000000        
P   1
  1      0.3507000              1.0000000        
P   1
  1      0.2142330              1.0000000        
P   1
  1      0.1382030              1.0000000        
P   1
  1      0.0797780              1.0000000        
P   1
  1      0.0414760              1.0000000        
D   1
  1     10.9226000              1.0000000        
D   1
  1      7.6796800              1.0000000        
D   1
  1      5.5460300              1.0000000        
D   1
  1      3.3144700              1.0000000        
D   1
  1      1.9258000              1.0000000        
D   1
  1      1.2776800              1.0000000        
D   1
  1      0.9257600              1.0000000        
D   1
  1      0.5193670              1.0000000        
D   1
  1      0.2721120              1.0000000        
D   1
  1      0.1673490              1.0000000        
D   1
  1      0.0912860              1.0000000        
D   1
  1      0.0486960              1.0000000        
F   1
  1      8.0600600              1.0000000        
F   1
  1      6.1503500              1.0000000        
F   1
  1      3.8852800              1.0000000        
F   1
  1      2.3567900              1.0000000        
F   1
  1      1.4928500              1.0000000        
F   1
  1      0.9613660              1.0000000        
F   1
  1      0.5738280              1.0000000        
F   1
  1      0.3377010              1.0000000        
F   1
  1      0.1830380              1.0000000        
F   1
  1      0.1195010              1.0000000        
F   1
  1      0.0595030              1.0000000        
G   1
  1     10.0211000              1.0000000        
G   1
  1      5.6513300              1.0000000        
G   1
  1      4.0242000              1.0000000        
G   1
  1      2.6050500              1.0000000        
G   1
  1      1.7979500              1.0000000        
G   1
  1      1.0672200              1.0000000        
G   1
  1      0.7295960              1.0000000        
G   1
  1      0.4160100              1.0000000        
G   1
  1      0.2191440              1.0000000        
G   1
  1      0.1293550              1.0000000        
G   1
  1      0.0702060              1.0000000        
H   1
  1     10.3533000              1.0000000        
H   1
  1      5.4166900              1.0000000        
H   1
  1      2.8506400              1.0000000        
H   1
  1      1.9884200              1.0000000        
H   1
  1      1.2595200              1.0000000        
H   1
  1      0.7911570              1.0000000        
H   1
  1      0.4306790              1.0000000        
H   1
  1      0.2052800              1.0000000        
I   1
  1      5.4252100              1.0000000        
I   1
  1      2.7888800              1.0000000        
I   1
  1      1.9826300              1.0000000        
I   1
  1      1.2251400              1.0000000        
I   1
  1      0.6966640              1.0000000        
I   1
  1      0.2988260              1.0000000        
K   1
  1      2.4350800              1.0000000        
K   1
  1      1.9088900              1.0000000        
K   1
  1      1.0277800              1.0000000        
K   1
  1      0.4873650              1.0000000        
L   1
  1      2.9773600              1.0000000        
L   1
  1      1.9606000              1.0000000        
L   1
  1      0.8482040              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Nb
data:
NIOBIUM
S   1
  1     26.6966000              1.0000000        
S   1
  1     12.4333000              1.0000000        
S   1
  1      7.0336200              1.0000000        
S   1
  1      4.4265000              1.0000000        
S   1
  1      2.7448500              1.0000000        
S   1
  1      1.8011800              1.0000000        
S   1
  1      1.0879400              1.0000000        
S   1
  1      0.7144570              1.0000000        
S   1
  1      0.4202920              1.0000000        
S   1
  1      0.2311020              1.0000000        
S   1
  1      0.1448280              1.0000000        
S   1
  1      0.0861750              1.0000000        
S   1
  1      0.0464100              1.0000000        
P   1
  1     18.5254000              1.0000000        
P   1
  1      8.9104700              1.0000000        
P   1
  1      6.1651500              1.0000000        
P   1
  1      4.3963000              1.0000000        
P   1
  1      2.9566600              1.0000000        
P   1
  1      1.8681400              1.0000000        
P   1
  1      1.2432000              1.0000000        
P   1
  1      0.8659240              1.0000000        
P   1
  1      0.4713260              1.0000000        
P   1
  1      0.2598300              1.0000000        
P   1
  1      0.1486800              1.0000000        
P   1
  1      0.0873980              1.0000000        
P   1
  1      0.0479150              1.0000000        
D   1
  1     14.2045000              1.0000000        
D   1
  1      7.7717000              1.0000000        
D   1
  1      5.6659100              1.0000000        
D   1
  1      3.6925800              1.0000000        
D   1
  1      2.2345600              1.0000000        
D   1
  1      1.4603900              1.0000000        
D   1
  1      0.9458050              1.0000000        
D   1
  1      0.6484680              1.0000000        
D   1
  1      0.3498080              1.0000000        
D   1
  1      0.2088750              1.0000000        
D   1
  1      0.1117530              1.0000000        
D   1
  1      0.0601980              1.0000000        
F   1
  1      8.2203600              1.0000000        
F   1
  1      6.3181700              1.0000000        
F   1
  1      4.3413800              1.0000000        
F   1
  1      2.7131200              1.0000000        
F   1
  1      1.7133700              1.0000000        
F   1
  1      1.1277200              1.0000000        
F   1
  1      0.6300980              1.0000000        
F   1
  1      0.3733190              1.0000000        
F   1
  1      0.2088380              1.0000000        
F   1
  1      0.1261330              1.0000000        
F   1
  1      0.0650310              1.0000000        
G   1
  1     10.5952000              1.0000000        
G   1
  1      6.2480600              1.0000000        
G   1
  1      4.3594800              1.0000000        
G   1
  1      2.8354600              1.0000000        
G   1
  1      1.9042700              1.0000000        
G   1
  1      1.1682100              1.0000000        
G   1
  1      0.7918490              1.0000000        
G   1
  1      0.4625370              1.0000000        
G   1
  1      0.2474740              1.0000000        
G   1
  1      0.1362920              1.0000000        
G   1
  1      0.0826010              1.0000000        
H   1
  1     12.2234000              1.0000000        
H   1
  1      5.9799900              1.0000000        
H   1
  1      3.0797700              1.0000000        
H   1
  1      2.2899100              1.0000000        
H   1
  1      1.3814100              1.0000000        
H   1
  1      0.8774720              1.0000000        
H   1
  1      0.5394490              1.0000000        
H   1
  1      0.2612190              1.0000000        
I   1
  1      5.6603100              1.0000000        
I   1
  1      3.1732900              1.0000000        
I   1
  1      2.0394800              1.0000000        
I   1
  1      1.3333200              1.0000000        
I   1
  1      0.8537480              1.0000000        
I   1
  1      0.3753410              1.0000000        
K   1
  1      2.8884000              1.0000000        
K   1
  1      2.1707200              1.0000000        
K   1
  1      1.2636400              1.0000000        
K   1
  1      0.6117660              1.0000000        
L   1
  1      3.0936700              1.0000000        
L   1
  1      2.2482500              1.0000000        
L   1
  1      1.0996500              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Mo
data:
MOLYBDENUM
S   1
  1     39.7298000              1.0000000        
S   1
  1     13.2663000              1.0000000        
S   1
  1      7.8714600              1.0000000        
S   1
  1      4.7491600              1.0000000        
S   1
  1      3.0772300              1.0000000        
S   1
  1      2.0841900              1.0000000        
S   1
  1      1.2584200              1.0000000        
S   1
  1      0.7939990              1.0000000        
S   1
  1      0.4612050              1.0000000        
S   1
  1      0.2427550              1.0000000        
S   1
  1      0.1403030              1.0000000        
S   1
  1      0.0831620              1.0000000        
S   1
  1      0.0478550              1.0000000        
P   1
  1     25.5978000              1.0000000        
P   1
  1      9.3816000              1.0000000        
P   1
  1      6.7336000              1.0000000        
P   1
  1      4.8511600              1.0000000        
P   1
  1      3.2687500              1.0000000        
P   1
  1      1.9471400              1.0000000        
P   1
  1      1.2963200              1.0000000        
P   1
  1      0.9340570              1.0000000        
P   1
  1      0.5071450              1.0000000        
P   1
  1      0.2733910              1.0000000        
P   1
  1      0.1533930              1.0000000        
P   1
  1      0.0885840              1.0000000        
P   1
  1      0.0511550              1.0000000        
D   1
  1     16.3482000              1.0000000        
D   1
  1      8.0148800              1.0000000        
D   1
  1      5.9772500              1.0000000        
D   1
  1      4.1276500              1.0000000        
D   1
  1      2.5130500              1.0000000        
D   1
  1      1.5853800              1.0000000        
D   1
  1      0.9805870              1.0000000        
D   1
  1      0.7045950              1.0000000        
D   1
  1      0.3896530              1.0000000        
D   1
  1      0.2199680              1.0000000        
D   1
  1      0.1258060              1.0000000        
D   1
  1      0.0657980              1.0000000        
F   1
  1      8.5773100              1.0000000        
F   1
  1      6.5241500              1.0000000        
F   1
  1      4.6452500              1.0000000        
F   1
  1      2.8914900              1.0000000        
F   1
  1      1.8548000              1.0000000        
F   1
  1      1.2452400              1.0000000        
F   1
  1      0.7093770              1.0000000        
F   1
  1      0.4588030              1.0000000        
F   1
  1      0.2376080              1.0000000        
F   1
  1      0.1390010              1.0000000        
F   1
  1      0.0663090              1.0000000        
G   1
  1     11.2912000              1.0000000        
G   1
  1      6.7846300              1.0000000        
G   1
  1      4.5454800              1.0000000        
G   1
  1      3.0543300              1.0000000        
G   1
  1      2.0000700              1.0000000        
G   1
  1      1.3232800              1.0000000        
G   1
  1      0.8096470              1.0000000        
G   1
  1      0.5080950              1.0000000        
G   1
  1      0.2893470              1.0000000        
G   1
  1      0.1627180              1.0000000        
G   1
  1      0.0949040              1.0000000        
H   1
  1     13.6661000              1.0000000        
H   1
  1      6.6956100              1.0000000        
H   1
  1      3.6451200              1.0000000        
H   1
  1      2.5410900              1.0000000        
H   1
  1      1.6720400              1.0000000        
H   1
  1      1.0580800              1.0000000        
H   1
  1      0.6358560              1.0000000        
H   1
  1      0.3367500              1.0000000        
I   1
  1      5.9320200              1.0000000        
I   1
  1      3.7143500              1.0000000        
I   1
  1      2.1685700              1.0000000        
I   1
  1      1.5860300              1.0000000        
I   1
  1      1.0017500              1.0000000        
I   1
  1      0.4678270              1.0000000        
K   1
  1      3.3236400              1.0000000        
K   1
  1      2.5332100              1.0000000        
K   1
  1      1.5287200              1.0000000        
K   1
  1      0.7689970              1.0000000        
L   1
  1      3.5899100              1.0000000        
L   1
  1      2.9966300              1.0000000        
L   1
  1      1.4539600              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Tc
data:
TECHNETIUM
S   1
  1     52.7540000              1.0000000        
S   1
  1     13.9704000              1.0000000        
S   1
  1      8.2601500              1.0000000        
S   1
  1      5.1288000              1.0000000        
S   1
  1      3.5433600              1.0000000        
S   1
  1      2.4577900              1.0000000        
S   1
  1      1.4643000              1.0000000        
S   1
  1      0.8605010              1.0000000        
S   1
  1      0.4877140              1.0000000        
S   1
  1      0.2602760              1.0000000        
S   1
  1      0.1404780              1.0000000        
S   1
  1      0.0855590              1.0000000        
S   1
  1      0.0537480              1.0000000        
P   1
  1     37.0797000              1.0000000        
P   1
  1      9.9167700              1.0000000        
P   1
  1      7.3245600              1.0000000        
P   1
  1      5.4442300              1.0000000        
P   1
  1      3.9659600              1.0000000        
P   1
  1      2.1947400              1.0000000        
P   1
  1      1.4851400              1.0000000        
P   1
  1      1.0058300              1.0000000        
P   1
  1      0.5928840              1.0000000        
P   1
  1      0.2881760              1.0000000        
P   1
  1      0.1647470              1.0000000        
P   1
  1      0.0953480              1.0000000        
P   1
  1      0.0553130              1.0000000        
D   1
  1     19.6088000              1.0000000        
D   1
  1      8.5202000              1.0000000        
D   1
  1      6.5287700              1.0000000        
D   1
  1      4.6660500              1.0000000        
D   1
  1      2.8874700              1.0000000        
D   1
  1      1.7649800              1.0000000        
D   1
  1      1.0895900              1.0000000        
D   1
  1      0.7876960              1.0000000        
D   1
  1      0.4514020              1.0000000        
D   1
  1      0.2464180              1.0000000        
D   1
  1      0.1367140              1.0000000        
D   1
  1      0.0729670              1.0000000        
F   1
  1      9.2559000              1.0000000        
F   1
  1      6.9305600              1.0000000        
F   1
  1      5.1621400              1.0000000        
F   1
  1      3.2077800              1.0000000        
F   1
  1      2.1245700              1.0000000        
F   1
  1      1.3444800              1.0000000        
F   1
  1      0.7945560              1.0000000        
F   1
  1      0.5145840              1.0000000        
F   1
  1      0.2861760              1.0000000        
F   1
  1      0.1488220              1.0000000        
F   1
  1      0.0723390              1.0000000        
G   1
  1     12.0172000              1.0000000        
G   1
  1      7.6565700              1.0000000        
G   1
  1      4.8514000              1.0000000        
G   1
  1      3.3493900              1.0000000        
G   1
  1      2.1711700              1.0000000        
G   1
  1      1.5273800              1.0000000        
G   1
  1      0.8570450              1.0000000        
G   1
  1      0.5863460              1.0000000        
G   1
  1      0.3495840              1.0000000        
G   1
  1      0.1836100              1.0000000        
G   1
  1      0.1051860              1.0000000        
H   1
  1     15.9387000              1.0000000        
H   1
  1      7.4763900              1.0000000        
H   1
  1      4.2186400              1.0000000        
H   1
  1      2.9141600              1.0000000        
H   1
  1      1.9847400              1.0000000        
H   1
  1      1.2574200              1.0000000        
H   1
  1      0.7421070              1.0000000        
H   1
  1      0.4254690              1.0000000        
I   1
  1      6.3300500              1.0000000        
I   1
  1      4.2523200              1.0000000        
I   1
  1      2.5115000              1.0000000        
I   1
  1      1.7922600              1.0000000        
I   1
  1      1.1788300              1.0000000        
I   1
  1      0.5887260              1.0000000        
K   1
  1      3.7852800              1.0000000        
K   1
  1      3.1569100              1.0000000        
K   1
  1      1.9062200              1.0000000        
K   1
  1      0.9540950              1.0000000        
L   1
  1      4.4567000              1.0000000        
L   1
  1      3.5417500              1.0000000        
L   1
  1      1.7928200              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Ru
data:
RUTHENIUM
S   1
  1     62.1757000              1.0000000        
S   1
  1     15.3767000              1.0000000        
S   1
  1      8.9127800              1.0000000        
S   1
  1      5.5834900              1.0000000        
S   1
  1      3.9688900              1.0000000        
S   1
  1      2.6432700              1.0000000        
S   1
  1      1.6189700              1.0000000        
S   1
  1      1.0403600              1.0000000        
S   1
  1      0.6766000              1.0000000        
S   1
  1      0.4159170              1.0000000        
S   1
  1      0.2474560              1.0000000        
S   1
  1      0.1567440              1.0000000        
S   1
  1      0.0807470              1.0000000        
P   1
  1     44.9448000              1.0000000        
P   1
  1     11.4235000              1.0000000        
P   1
  1      8.4094200              1.0000000        
P   1
  1      6.4062000              1.0000000        
P   1
  1      4.8905300              1.0000000        
P   1
  1      2.6224100              1.0000000        
P   1
  1      1.7354600              1.0000000        
P   1
  1      1.1902100              1.0000000        
P   1
  1      0.7570510              1.0000000        
P   1
  1      0.3874250              1.0000000        
P   1
  1      0.2356860              1.0000000        
P   1
  1      0.1249200              1.0000000        
P   1
  1      0.0634500              1.0000000        
D   1
  1     23.0858000              1.0000000        
D   1
  1      9.2998300              1.0000000        
D   1
  1      7.0685600              1.0000000        
D   1
  1      5.2209200              1.0000000        
D   1
  1      3.2036400              1.0000000        
D   1
  1      2.0249300              1.0000000        
D   1
  1      1.1665800              1.0000000        
D   1
  1      0.8271300              1.0000000        
D   1
  1      0.4819150              1.0000000        
D   1
  1      0.2566590              1.0000000        
D   1
  1      0.1540780              1.0000000        
D   1
  1      0.0825750              1.0000000        
F   1
  1     10.1059000              1.0000000        
F   1
  1      7.3557500              1.0000000        
F   1
  1      5.4497400              1.0000000        
F   1
  1      3.3828500              1.0000000        
F   1
  1      2.3015800              1.0000000        
F   1
  1      1.4554800              1.0000000        
F   1
  1      0.8925860              1.0000000        
F   1
  1      0.5472850              1.0000000        
F   1
  1      0.3075770              1.0000000        
F   1
  1      0.1584560              1.0000000        
F   1
  1      0.0813220              1.0000000        
G   1
  1     12.8812000              1.0000000        
G   1
  1      8.4741000              1.0000000        
G   1
  1      5.0968200              1.0000000        
G   1
  1      3.5408600              1.0000000        
G   1
  1      2.2651800              1.0000000        
G   1
  1      1.6244600              1.0000000        
G   1
  1      0.9239070              1.0000000        
G   1
  1      0.6266840              1.0000000        
G   1
  1      0.3740740              1.0000000        
G   1
  1      0.2029020              1.0000000        
G   1
  1      0.1150550              1.0000000        
H   1
  1     17.0394000              1.0000000        
H   1
  1      8.6309700              1.0000000        
H   1
  1      5.0226200              1.0000000        
H   1
  1      3.3074800              1.0000000        
H   1
  1      2.4059400              1.0000000        
H   1
  1      1.5066900              1.0000000        
H   1
  1      0.9330230              1.0000000        
H   1
  1      0.4568960              1.0000000        
I   1
  1      6.7596300              1.0000000        
I   1
  1      4.6819500              1.0000000        
I   1
  1      2.6961100              1.0000000        
I   1
  1      2.0247300              1.0000000        
I   1
  1      1.2868200              1.0000000        
I   1
  1      0.6559560              1.0000000        
K   1
  1      4.3693600              1.0000000        
K   1
  1      3.3018400              1.0000000        
K   1
  1      2.1829100              1.0000000        
K   1
  1      1.0768900              1.0000000        
L   1
  1      4.8371700              1.0000000        
L   1
  1      3.9755300              1.0000000        
L   1
  1      2.0653300              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Rh
data:
RHODIUM
S   1
  1     69.2700000              1.0000000        
S   1
  1     16.4616000              1.0000000        
S   1
  1      9.7961100              1.0000000        
S   1
  1      5.8785400              1.0000000        
S   1
  1      4.2511000              1.0000000        
S   1
  1      2.8395700              1.0000000        
S   1
  1      1.8505100              1.0000000        
S   1
  1      1.1731300              1.0000000        
S   1
  1      0.7720340              1.0000000        
S   1
  1      0.4845930              1.0000000        
S   1
  1      0.2751650              1.0000000        
S   1
  1      0.1697910              1.0000000        
S   1
  1      0.0919250              1.0000000        
P   1
  1     53.5388000              1.0000000        
P   1
  1     12.6750000              1.0000000        
P   1
  1      9.0693900              1.0000000        
P   1
  1      6.9229200              1.0000000        
P   1
  1      5.1573800              1.0000000        
P   1
  1      2.8807500              1.0000000        
P   1
  1      1.8458300              1.0000000        
P   1
  1      1.2276500              1.0000000        
P   1
  1      0.8562420              1.0000000        
P   1
  1      0.4576140              1.0000000        
P   1
  1      0.2718410              1.0000000        
P   1
  1      0.1414370              1.0000000        
P   1
  1      0.0660760              1.0000000        
D   1
  1     27.3166000              1.0000000        
D   1
  1      9.7697800              1.0000000        
D   1
  1      7.5000800              1.0000000        
D   1
  1      5.5431500              1.0000000        
D   1
  1      3.6099300              1.0000000        
D   1
  1      2.1405300              1.0000000        
D   1
  1      1.2814700              1.0000000        
D   1
  1      0.9052150              1.0000000        
D   1
  1      0.5335270              1.0000000        
D   1
  1      0.2875050              1.0000000        
D   1
  1      0.1700930              1.0000000        
D   1
  1      0.0916400              1.0000000        
F   1
  1     11.0304000              1.0000000        
F   1
  1      7.8294600              1.0000000        
F   1
  1      5.8486900              1.0000000        
F   1
  1      3.5923200              1.0000000        
F   1
  1      2.4831300              1.0000000        
F   1
  1      1.5993600              1.0000000        
F   1
  1      1.0071500              1.0000000        
F   1
  1      0.5864220              1.0000000        
F   1
  1      0.3603690              1.0000000        
F   1
  1      0.1682190              1.0000000        
F   1
  1      0.0913250              1.0000000        
G   1
  1     13.7717000              1.0000000        
G   1
  1      9.0544800              1.0000000        
G   1
  1      5.4417200              1.0000000        
G   1
  1      3.8166900              1.0000000        
G   1
  1      2.4474600              1.0000000        
G   1
  1      1.7213800              1.0000000        
G   1
  1      0.9713390              1.0000000        
G   1
  1      0.6949080              1.0000000        
G   1
  1      0.4030310              1.0000000        
G   1
  1      0.2224680              1.0000000        
G   1
  1      0.1250110              1.0000000        
H   1
  1     18.7390000              1.0000000        
H   1
  1      9.7473500              1.0000000        
H   1
  1      5.6856000              1.0000000        
H   1
  1      3.7572100              1.0000000        
H   1
  1      2.7148500              1.0000000        
H   1
  1      1.7483500              1.0000000        
H   1
  1      1.0728600              1.0000000        
H   1
  1      0.5301820              1.0000000        
I   1
  1      7.1856800              1.0000000        
I   1
  1      5.1843000              1.0000000        
I   1
  1      3.0530000              1.0000000        
I   1
  1      2.2034600              1.0000000        
I   1
  1      1.4544600              1.0000000        
I   1
  1      0.7601150              1.0000000        
K   1
  1      4.7782300              1.0000000        
K   1
  1      4.0496500              1.0000000        
K   1
  1      2.5323500              1.0000000        
K   1
  1      1.2545400              1.0000000        
L   1
  1      5.6057900              1.0000000        
L   1
  1      4.4861000              1.0000000        
L   1
  1      2.3779300              1.0000000        


name: cc-pwCV5Z-PP MP2 Fitting
description: MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set
elt: Pd
data:
PALLADIUM
S   1
  1     78.1650000              1.0000000        
S   1
  1     19.4567000              1.0000000        
S   1
  1     11.6045000              1.0000000        
S   1
  1      6.8963300              1.0000000        
S   1
  1      4.6211000              1.0000000        
S   1
  1      2.9816700              1.0000000        
S   1
  1      1.8653500              1.0000000        
S   1
  1      1.2129100              1.0000000        
S   1
  1      0.8633480              1.0000000        
S   1
  1      0.5442940              1.0000000        
S   1
  1      0.3160660              1.0000000        
S   1
  1      0.1820620              1.0000000        
S   1
  1      0.0786470              1.0000000        
P   1
  1     61.7078000              1.0000000        
P   1
  1     14.0800000              1.0000000        
P   1
  1     10.4985000              1.0000000        
P   1
  1      7.8531800              1.0000000        
P   1
  1      6.0114800              1.0000000        
P   1
  1      3.1654600              1.0000000        
P   1
  1      2.0373000              1.0000000        
P   1
  1      1.3788100              1.0000000        
P   1
  1      0.9578670              1.0000000        
P   1
  1      0.5501450              1.0000000        
P   1
  1      0.2785460              1.0000000        
P   1
  1      0.1361010              1.0000000        
P   1
  1      0.0636470              1.0000000        
D   1
  1     30.9736000              1.0000000        
D   1
  1     11.2171000              1.0000000        
D   1
  1      8.2388900              1.0000000        
D   1
  1      6.1672100              1.0000000        
D   1
  1      3.9908300              1.0000000        
D   1
  1      2.2685800              1.0000000        
D   1
  1      1.4189600              1.0000000        
D   1
  1      1.0751600              1.0000000        
D   1
  1      0.6399050              1.0000000        
D   1
  1      0.3609100              1.0000000        
D   1
  1      0.2211050              1.0000000        
D   1
  1      0.1100590              1.0000000        
F   1
  1     12.5961000              1.0000000        
F   1
  1      8.4559100              1.0000000        
F   1
  1      6.3271400              1.0000000        
F   1
  1      3.9324200              1.0000000        
F   1
  1      2.6109600              1.0000000        
F   1
  1      1.7174400              1.0000000        
F   1
  1      1.0960600              1.0000000        
F   1
  1      0.6498200              1.0000000        
F   1
  1      0.3971370              1.0000000        
F   1
  1      0.1981290              1.0000000        
F   1
  1      0.1013000              1.0000000        
G   1
  1     14.4805000              1.0000000        
G   1
  1     10.1055000              1.0000000        
G   1
  1      5.6507600              1.0000000        
G   1
  1      4.0016800              1.0000000        
G   1
  1      2.6394400              1.0000000        
G   1
  1      1.8181900              1.0000000        
G   1
  1      1.0869400              1.0000000        
G   1
  1      0.7945500              1.0000000        
G   1
  1      0.4526010              1.0000000        
G   1
  1      0.2521420              1.0000000        
G   1
  1      0.1449400              1.0000000        
H   1
  1     19.8803000              1.0000000        
H   1
  1     10.9033000              1.0000000        
H   1
  1      6.2388200              1.0000000        
H   1
  1      4.0981200              1.0000000        
H   1
  1      3.1100100              1.0000000        
H   1
  1      2.0037100              1.0000000        
H   1
  1      1.2324800              1.0000000        
H   1
  1      0.5732110              1.0000000        
I   1
  1      8.0648300              1.0000000        
I   1
  1      5.7279700              1.0000000        
I   1
  1      3.3421900              1.0000000        
I   1
  1      2.3946500              1.0000000        
I   1
  1      1.5563700              1.0000000        
I   1
  1      0.8412030              1.0000000        
K   1
  1      5.4516600              1.0000000        
K   1
  1      4.1994600              1.0000000        
K   1
  1      2.8977100              1.0000000        
K   1
  1      1.3919700              1.0000000        
L   1
  1      6.1295800              1.0000000        
L   1
  1      4.9851200              1.0000000        
L   1
  1      2.6724400              1.0000000        


name: cc-pwCV5Z-PP
description: cc-pwCV5Z-PP for Hf - Pt
elt: Hf
data:
HAFNIUM
S   15
  1    127.7480000             -0.0002650        
  2     79.4716000              0.0018600        
  3     45.4455000             -0.0136810        
  4     28.3815000              0.0789220        
  5     17.7268000             -0.3294260        
  6     11.0709000              0.7341460        
  7      6.8945900             -0.4835410        
  8      3.5486400             -0.5526670        
  9      1.9669700             -0.0048260        
 10      1.1896700              0.4295130        
 11      0.7225180              0.5705330        
 12      0.4164450              0.3115260        
 13      0.2308050              0.0487760        
 14      0.1037990              0.0014650        
 15      0.0497170             -0.0014370        
S   15
  1    127.7480000              0.0000500        
  2     79.4716000             -0.0004020        
  3     45.4455000              0.0034560        
  4     28.3815000             -0.0219560        
  5     17.7268000              0.0967560        
  6     11.0709000             -0.2227620        
  7      6.8945900              0.1511500        
  8      3.5486400              0.1802400        
  9      1.9669700              0.0081550        
 10      1.1896700             -0.1681520        
 11      0.7225180             -0.2613930        
 12      0.4164450             -0.2841200        
 13      0.2308050             -0.0039800        
 14      0.1037990              0.4690960        
 15      0.0497170              0.5811820        
S   15
  1    127.7480000             -0.0002150        
  2     79.4716000              0.0013270        
  3     45.4455000             -0.0082810        
  4     28.3815000              0.0437050        
  5     17.7268000             -0.1784800        
  6     11.0709000              0.4054010        
  7      6.8945900             -0.2886660        
  8      3.5486400             -0.2809590        
  9      1.9669700             -0.1238970        
 10      1.1896700              0.5064930        
 11      0.7225180              0.4808970        
 12      0.4164450              0.9248080        
 13      0.2308050             -1.6613720        
 14      0.1037990             -1.1516350        
 15      0.0497170              1.2281220        
S   15
  1    127.7480000             -0.0002050        
  2     79.4716000              0.0006500        
  3     45.4455000              0.0023510        
  4     28.3815000             -0.0394250        
  5     17.7268000              0.2197680        
  6     11.0709000             -0.5440250        
  7      6.8945900              0.3558480        
  8      3.5486400              0.6157690        
  9      1.9669700             -0.0435280        
 10      1.1896700             -0.6285800        
 11      0.7225180             -2.6644980        
 12      0.4164450              2.6677750        
 13      0.2308050              2.2901390        
 14      0.1037990             -3.5999040        
 15      0.0497170              0.6097060        
S   15
  1    127.7480000             -0.0004360        
  2     79.4716000              0.0017770        
  3     45.4455000             -0.0015150        
  4     28.3815000             -0.0327300        
  5     17.7268000              0.2228950        
  6     11.0709000             -0.5723910        
  7      6.8945900              0.3439330        
  8      3.5486400              0.7814050        
  9      1.9669700              0.4626060        
 10      1.1896700             -2.7820660        
 11      0.7225180             -3.1216790        
 12      0.4164450             11.6688260        
 13      0.2308050             -9.7036820        
 14      0.1037990              1.9065390        
 15      0.0497170              2.4988180        
S   15
  1    127.7480000             -0.0065390        
  2     79.4716000              0.0330230        
  3     45.4455000             -0.1319560        
  4     28.3815000              0.3965380        
  5     17.7268000             -1.0136420        
  6     11.0709000              1.9458380        
  7      6.8945900             -1.7872130        
  8      3.5486400              0.2408740        
  9      1.9669700             -4.1101300        
 10      1.1896700             17.4671040        
 11      0.7225180            -23.3039300        
 12      0.4164450             11.9257810        
 13      0.2308050              1.7063660        
 14      0.1037990             -7.7578540        
 15      0.0497170              7.2322400        
S   1
  1      0.0237700              1.0000000        
S   1
  1      4.4550000              1.0000000        
S   1
  1      2.7000000              1.0000000        
P   12
  1     41.4467000             -0.0006080        
  2     25.8855000              0.0072100        
  3     16.1691000             -0.0505390        
  4     10.1016000              0.1824760        
  5      6.3107100             -0.2021880        
  6      3.8365300             -0.1667920        
  7      1.3993200              0.3020540        
  8      0.7676080              0.4675860        
  9      0.4115580              0.3223530        
 10      0.2111180              0.0902090        
 11      0.0981670              0.0082420        
 12      0.0453820              0.0010090        
P   12
  1     41.4467000              0.0001310        
  2     25.8855000             -0.0017860        
  3     16.1691000              0.0134610        
  4     10.1016000             -0.0503600        
  5      6.3107100              0.0574720        
  6      3.8365300              0.0470140        
  7      1.3993200             -0.0929890        
  8      0.7676080             -0.1678660        
  9      0.4115580             -0.1546010        
 10      0.2111180              0.0749170        
 11      0.0981670              0.4278670        
 12      0.0453820              0.4997790        
P   12
  1     41.4467000              0.0001550        
  2     25.8855000             -0.0024110        
  3     16.1691000              0.0190800        
  4     10.1016000             -0.0723590        
  5      6.3107100              0.0825170        
  6      3.8365300              0.0694090        
  7      1.3993200             -0.1384910        
  8      0.7676080             -0.2388510        
  9      0.4115580             -0.2696350        
 10      0.2111180              0.2559880        
 11      0.0981670              0.7089890        
 12      0.0453820              0.2477470        
P   12
  1     41.4467000              0.0003500        
  2     25.8855000             -0.0047590        
  3     16.1691000              0.0361480        
  4     10.1016000             -0.1366730        
  5      6.3107100              0.1591460        
  6      3.8365300              0.1281270        
  7      1.3993200             -0.2677180        
  8      0.7676080             -0.7965620        
  9      0.4115580              0.1238840        
 10      0.2111180              1.6212470        
 11      0.0981670             -0.5567550        
 12      0.0453820             -0.6691030        
P   12
  1     41.4467000              0.0007800        
  2     25.8855000             -0.0084450        
  3     16.1691000              0.0588600        
  4     10.1016000             -0.2212050        
  5      6.3107100              0.2683550        
  6      3.8365300              0.2077140        
  7      1.3993200             -0.7711390        
  8      0.7676080             -1.4253890        
  9      0.4115580              3.4737140        
 10      0.2111180             -1.5709620        
 11      0.0981670             -1.1457100        
 12      0.0453820              1.2510060        
P   12
  1     41.4467000              0.0161090        
  2     25.8855000             -0.0774960        
  3     16.1691000              0.1644930        
  4     10.1016000             -0.1561020        
  5      6.3107100              0.2459260        
  6      3.8365300             -0.9029180        
  7      1.3993200              3.4050860        
  8      0.7676080             -3.5255490        
  9      0.4115580             -0.6189970        
 10      0.2111180              3.9159700        
 11      0.0981670             -3.9242830        
 12      0.0453820              1.8289550        
P   1
  1      0.0206860              1.0000000        
P   1
  1      4.0902000              1.0000000        
P   1
  1      2.5567000              1.0000000        
D   10
  1     35.5394000              0.0000430        
  2     15.2305000             -0.0006500        
  3      7.7746700              0.0123910        
  4      4.3736500             -0.0563170        
  5      1.4161700              0.0928900        
  6      0.8379100              0.1799400        
  7      0.4656750              0.2783780        
  8      0.2397700              0.3177230        
  9      0.1177200              0.2618220        
 10      0.0557830              0.1262830        
D   10
  1     35.5394000             -0.0000150        
  2     15.2305000              0.0005190        
  3      7.7746700             -0.0136520        
  4      4.3736500              0.0657540        
  5      1.4161700             -0.1206020        
  6      0.8379100             -0.2424530        
  7      0.4656750             -0.3683650        
  8      0.2397700             -0.1005520        
  9      0.1177200              0.4226440        
 10      0.0557830              0.4761400        
D   10
  1     35.5394000             -0.0000920        
  2     15.2305000             -0.0000270        
  3      7.7746700              0.0172170        
  4      4.3736500             -0.0933910        
  5      1.4161700              0.2127460        
  6      0.8379100              0.4655750        
  7      0.4656750              0.2673850        
  8      0.2397700             -0.8332010        
  9      0.1177200             -0.4285520        
 10      0.0557830              0.6530410        
D   10
  1     35.5394000              0.0004280        
  2     15.2305000             -0.0016930        
  3      7.7746700             -0.0180860        
  4      4.3736500              0.1212750        
  5      1.4161700             -0.3064630        
  6      0.8379100             -1.0395480        
  7      0.4656750              1.1482350        
  8      0.2397700              0.8681360        
  9      0.1177200             -1.6557700        
 10      0.0557830              0.4445940        
D   10
  1     35.5394000              0.0002690        
  2     15.2305000             -0.0026550        
  3      7.7746700              0.0489690        
  4      4.3736500             -0.2528270        
  5      1.4161700              1.3918810        
  6      0.8379100             -0.1414450        
  7      0.4656750             -2.6895820        
  8      0.2397700              3.1243230        
  9      0.1177200             -1.3526590        
 10      0.0557830             -0.4206500        
D   1
  1      0.0251140              1.0000000        
D   1
  1      3.3013000              1.0000000        
D   1
  1      2.0624000              1.0000000        
F   1
  1      1.7357000              1.0000000        
F   1
  1      0.8897000              1.0000000        
F   1
  1      0.4560000              1.0000000        
F   1
  1      0.2337000              1.0000000        
F   1
  1      0.0834000              1.0000000        
G   1
  1      1.9755000              1.0000000        
G   1
  1      0.9582000              1.0000000        
G   1
  1      0.4647000              1.0000000        
G   1
  1      0.1585000              1.0000000        
H   1
  1      1.8136000              1.0000000        
H   1
  1      0.8403000              1.0000000        
H   1
  1      0.2781000              1.0000000        
I   1
  1      1.5657000              1.0000000        
I   1
  1      0.5042000              1.0000000        


name: cc-pwCV5Z-PP
description: cc-pwCV5Z-PP for Hf - Pt
elt: Ta
data:
TANTALUM
S   15
  1    127.8860000             -0.0002790        
  2     79.6219000              0.0020770        
  3     47.3560000             -0.0127990        
  4     28.9849000              0.0750180        
  5     18.1009000             -0.3238420        
  6     11.3049000              0.7427980        
  7      7.0610300             -0.4963610        
  8      3.7219500             -0.5605560        
  9      1.9676200             -0.0147580        
 10      1.2207300              0.5206740        
 11      0.7094640              0.5800160        
 12      0.4076670              0.2439380        
 13      0.2308530              0.0336160        
 14      0.1124470              0.0003250        
 15      0.0540990             -0.0021700        
S   15
  1    127.8860000              0.0000430        
  2     79.6219000             -0.0004060        
  3     47.3560000              0.0030990        
  4     28.9849000             -0.0209290        
  5     18.1009000              0.0970320        
  6     11.3049000             -0.2315270        
  7      7.0610300              0.1598630        
  8      3.7219500              0.1896500        
  9      1.9676200              0.0113860        
 10      1.2207300             -0.2125120        
 11      0.7094640             -0.3065440        
 12      0.4076670             -0.2409180        
 13      0.2308530              0.0388600        
 14      0.1124470              0.4628580        
 15      0.0540990              0.5752370        
S   15
  1    127.8860000              0.0001110        
  2     79.6219000             -0.0008820        
  3     47.3560000              0.0059160        
  4     28.9849000             -0.0375850        
  5     18.1009000              0.1716390        
  6     11.3049000             -0.4111500        
  7      7.0610300              0.2909600        
  8      3.7219500              0.3268680        
  9      1.9676200              0.0945570        
 10      1.2207300             -0.5424690        
 11      0.7094640             -0.7913220        
 12      0.4076670             -0.4190270        
 13      0.2308530              1.6532500        
 14      0.1124470              0.8989830        
 15      0.0540990             -1.1280310        
S   14
  1     79.6219000             -0.0004300        
  2     47.3560000              0.0057360        
  3     28.9849000             -0.0481540        
  4     18.1009000              0.2439050        
  5     11.3049000             -0.6085090        
  6      7.0610300              0.4282320        
  7      3.7219500              0.5955070        
  8      1.9676200              0.1293500        
  9      1.2207300             -1.4441160        
 10      0.7094640             -1.9042060        
 11      0.4076670              3.2780850        
 12      0.2308530              1.4056750        
 13      0.1124470             -3.3379110        
 14      0.0540990              0.4211850        
S   15
  1    127.8860000              0.0002870        
  2     79.6219000             -0.0019250        
  3     47.3560000              0.0108510        
  4     28.9849000             -0.0629920        
  5     18.1009000              0.2830470        
  6     11.3049000             -0.6835000        
  7      7.0610300              0.4757520        
  8      3.7219500              0.6263640        
  9      1.9676200              1.1666760        
 10      1.2207300             -5.1480010        
 11      0.7094640              1.1355430        
 12      0.4076670              8.3573620        
 13      0.2308530             -9.1380100        
 14      0.1124470              2.0396930        
 15      0.0540990              2.6709700        
S   15
  1    127.8860000             -0.0027560        
  2     79.6219000              0.0149860        
  3     47.3560000             -0.0565160        
  4     28.9849000              0.1974660        
  5     18.1009000             -0.6383540        
  6     11.3049000              1.3988440        
  7      7.0610300             -1.1057190        
  8      3.7219500             -1.1405960        
  9      1.9676200             -1.0047480        
 10      1.2207300             13.1447220        
 11      0.7094640            -22.4925640        
 12      0.4076670             15.8588450        
 13      0.2308530             -1.4127320        
 14      0.1124470             -6.8494450        
 15      0.0540990              6.6999900        
S   1
  1      0.0255890              1.0000000        
S   1
  1      4.7600000              1.0000000        
S   1
  1      2.8000000              1.0000000        
P   12
  1     43.0864000             -0.0004490        
  2     26.2162000              0.0063050        
  3     16.3747000             -0.0481970        
  4     10.2287000              0.1858860        
  5      6.3885600             -0.2230500        
  6      3.8820000             -0.1621140        
  7      1.5402200              0.2784190        
  8      0.8635440              0.4672790        
  9      0.4684760              0.3385310        
 10      0.2433510              0.1034880        
 11      0.1126670              0.0106060        
 12      0.0514670              0.0008630        
P   12
  1     43.0864000              0.0000830        
  2     26.2162000             -0.0015370        
  3     16.3747000              0.0131640        
  4     10.2287000             -0.0532870        
  5      6.3885600              0.0661500        
  6      3.8820000              0.0478650        
  7      1.5402200             -0.0900430        
  8      0.8635440             -0.1758890        
  9      0.4684760             -0.1625120        
 10      0.2433510              0.0661390        
 11      0.1126670              0.4193780        
 12      0.0514670              0.5076320        
P   12
  1     43.0864000              0.0000770        
  2     26.2162000             -0.0020600        
  3     16.3747000              0.0191860        
  4     10.2287000             -0.0793420        
  5      6.3885600              0.0985250        
  6      3.8820000              0.0742280        
  7      1.5402200             -0.1412360        
  8      0.8635440             -0.2634310        
  9      0.4684760             -0.2924470        
 10      0.2433510              0.2763780        
 11      0.1126670              0.7169410        
 12      0.0514670              0.2347510        
P   12
  1     43.0864000              0.0000670        
  2     26.2162000             -0.0032700        
  3     16.3747000              0.0334630        
  4     10.2287000             -0.1429680        
  5      6.3885600              0.1813390        
  6      3.8820000              0.1407050        
  7      1.5402200             -0.2905920        
  8      0.8635440             -0.8314340        
  9      0.4684760              0.1378480        
 10      0.2433510              1.6015330        
 11      0.1126670             -0.5297110        
 12      0.0514670             -0.6839160        
P   12
  1     43.0864000              0.0003680        
  2     26.2162000             -0.0066880        
  3     16.3747000              0.0591060        
  4     10.2287000             -0.2496690        
  5      6.3885600              0.3312620        
  6      3.8820000              0.2476020        
  7      1.5402200             -0.9737180        
  8      0.8635440             -1.4213200        
  9      0.4684760              3.7940630        
 10      0.2433510             -1.9375430        
 11      0.1126670             -0.8955520        
 12      0.0514670              1.1723800        
P   12
  1     43.0864000             -0.0160570        
  2     26.2162000              0.0835870        
  3     16.3747000             -0.1864780        
  4     10.2287000              0.1749990        
  5      6.3885600             -0.2492200        
  6      3.8820000              1.0920380        
  7      1.5402200             -4.3225400        
  8      0.8635440              5.0941140        
  9      0.4684760             -0.7633390        
 10      0.2433510             -3.1723950        
 11      0.1126670              3.7036060        
 12      0.0514670             -1.9021510        
P   1
  1      0.0230550              1.0000000        
P   1
  1      4.4076000              1.0000000        
P   1
  1      2.7557000              1.0000000        
D   10
  1     35.5553000              0.0000650        
  2     15.2541000             -0.0010070        
  3      8.0507000              0.0153940        
  4      4.4858200             -0.0687140        
  5      1.4699000              0.1230910        
  6      0.8349400              0.2263780        
  7      0.4639940              0.2926730        
  8      0.2489180              0.2921500        
  9      0.1289160              0.2162180        
 10      0.0644250              0.0968860        
D   10
  1     35.5553000             -0.0000160        
  2     15.2541000              0.0007520        
  3      8.0507000             -0.0166650        
  4      4.4858200              0.0802890        
  5      1.4699000             -0.1644500        
  6      0.8349400             -0.3216390        
  7      0.4639940             -0.3388870        
  8      0.2489180              0.0565710        
  9      0.1289160              0.4638630        
 10      0.0644250              0.4026440        
D   10
  1     35.5553000              0.0001760        
  2     15.2541000             -0.0002270        
  3      8.0507000             -0.0202980        
  4      4.4858200              0.1162780        
  5      1.4699000             -0.3271600        
  6      0.8349400             -0.5766580        
  7      0.4639940              0.0876950        
  8      0.2489180              0.9151310        
  9      0.1289160              0.1294610        
 10      0.0644250             -0.6372310        
D   10
  1     35.5553000              0.0002380        
  2     15.2541000             -0.0002990        
  3      8.0507000             -0.0280330        
  4      4.4858200              0.1647140        
  5      1.4699000             -0.6247180        
  6      0.8349400             -0.7857680        
  7      0.4639940              1.7880720        
  8      0.2489180             -0.0459510        
  9      0.1289160             -1.4392400        
 10      0.0644250              0.5965670        
D   10
  1     35.5553000             -0.0007060        
  2     15.2541000              0.0029160        
  3      8.0507000              0.0395360        
  4      4.4858200             -0.2900840        
  5      1.4699000              2.0927720        
  6      0.8349400             -1.9799750        
  7      0.4639940             -1.1050630        
  8      0.2489180              3.0756320        
  9      0.1289160             -2.0821770        
 10      0.0644250              0.0657740        
D   1
  1      0.0302690              1.0000000        
D   1
  1      3.5534000              1.0000000        
D   1
  1      2.2220000              1.0000000        
F   1
  1      1.9038000              1.0000000        
F   1
  1      1.0195000              1.0000000        
F   1
  1      0.5459000              1.0000000        
F   1
  1      0.2923000              1.0000000        
F   1
  1      0.1062000              1.0000000        
G   1
  1      2.1516000              1.0000000        
G   1
  1      1.0972000              1.0000000        
G   1
  1      0.5596000              1.0000000        
G   1
  1      0.2015000              1.0000000        
H   1
  1      2.0025000              1.0000000        
H   1
  1      0.9824000              1.0000000        
H   1
  1      0.3503000              1.0000000        
I   1
  1      1.8102000              1.0000000        
I   1
  1      0.6496000              1.0000000        


name: cc-pwCV5Z-PP
description: cc-pwCV5Z-PP for Hf - Pt
elt: W
data:
TUNGSTEN
S   15
  1    128.0210000             -0.0002130        
  2     79.7690000              0.0018130        
  3     48.5622000             -0.0116240        
  4     30.1989000              0.0676740        
  5     18.8517000             -0.2999560        
  6     11.7614000              0.7046350        
  7      7.3298200             -0.4663690        
  8      3.8767000             -0.5914920        
  9      1.9492700              0.0262780        
 10      1.2144400              0.5868220        
 11      0.7063900              0.5430650        
 12      0.4094330              0.2037330        
 13      0.2304240              0.0245590        
 14      0.1120740             -0.0009150        
 15      0.0545930             -0.0027140        
S   15
  1    128.0210000              0.0000210        
  2     79.7690000             -0.0003040        
  3     48.5622000              0.0027070        
  4     30.1989000             -0.0189610        
  5     18.8517000              0.0915990        
  6     11.7614000             -0.2249730        
  7      7.3298200              0.1546610        
  8      3.8767000              0.2055560        
  9      1.9492700             -0.0039980        
 10      1.2144400             -0.2574660        
 11      0.7063900             -0.3084040        
 12      0.4094330             -0.2150450        
 13      0.2304240              0.0978160        
 14      0.1120740              0.4934530        
 15      0.0545930              0.5309830        
S   15
  1    128.0210000              0.0000550        
  2     79.7690000             -0.0006130        
  3     48.5622000              0.0049100        
  4     30.1989000             -0.0332520        
  5     18.8517000              0.1602240        
  6     11.7614000             -0.3963830        
  7      7.3298200              0.2773410        
  8      3.8767000              0.3628200        
  9      1.9492700              0.0727200        
 10      1.2144400             -0.6834100        
 11      0.7063900             -0.8141440        
 12      0.4094330             -0.1123420        
 13      0.2304240              1.7087150        
 14      0.1120740              0.5925350        
 15      0.0545930             -1.0797410        
S   15
  1    128.0210000             -0.0000800        
  2     79.7690000             -0.0000040        
  3     48.5622000              0.0042400        
  4     30.1989000             -0.0425880        
  5     18.8517000              0.2317290        
  6     11.7614000             -0.6006620        
  7      7.3298200              0.4229970        
  8      3.8767000              0.6727400        
  9      1.9492700              0.0054660        
 10      1.2144400             -1.8784650        
 11      0.7063900             -1.2199100        
 12      0.4094330              3.6264850        
 13      0.2304240              0.4866040        
 14      0.1120740             -3.0611230        
 15      0.0545930              0.5984560        
S   15
  1    128.0210000             -0.0002200        
  2     79.7690000              0.0007930        
  3     48.5622000              0.0015110        
  4     30.1989000             -0.0366030        
  5     18.8517000              0.2256000        
  6     11.7614000             -0.5949330        
  7      7.3298200              0.3658040        
  8      3.8767000              0.8681320        
  9      1.9492700              0.7539980        
 10      1.2144400             -5.9039300        
 11      0.7063900              3.9582880        
 12      0.4094330              5.5054530        
 13      0.2304240             -8.3495450        
 14      0.1120740              2.6769820        
 15      0.0545930              2.1562470        
S   15
  1    128.0210000              0.0007620        
  2     79.7690000             -0.0035880        
  3     48.5622000              0.0057020        
  4     30.1989000              0.0367400        
  5     18.8517000             -0.3171300        
  6     11.7614000              0.9032690        
  7      7.3298200             -0.5068010        
  8      3.8767000             -2.1985630        
  9      1.9492700              2.3663650        
 10      1.2144400              8.8286120        
 11      0.7063900            -21.9615460        
 12      0.4094330             19.5076120        
 13      0.2304240             -5.6066650        
 14      0.1120740             -4.4225920        
 15      0.0545930              5.8539150        
S   1
  1      0.0262100              1.0000000        
S   1
  1      4.7600000              1.0000000        
S   1
  1      2.8000000              1.0000000        
P   12
  1     44.8241000             -0.0005630        
  2     27.9957000              0.0069070        
  3     17.4892000             -0.0501680        
  4     10.9261000              0.1877100        
  5      6.8251900             -0.2162930        
  6      4.1815300             -0.1695920        
  7      1.5635300              0.3171370        
  8      0.8689660              0.4788210        
  9      0.4668820              0.3119830        
 10      0.2376200              0.0805190        
 11      0.1124500              0.0067540        
 12      0.0520670              0.0009720        
P   12
  1     44.8241000              0.0001090        
  2     27.9957000             -0.0016630        
  3     17.4892000              0.0133690        
  4     10.9261000             -0.0523560        
  5      6.8251900              0.0624070        
  6      4.1815300              0.0487380        
  7      1.5635300             -0.1011590        
  8      0.8689660             -0.1802800        
  9      0.4668820             -0.1366360        
 10      0.2376200              0.0929390        
 11      0.1124500              0.4060920        
 12      0.0520670              0.4865210        
P   12
  1     44.8241000              0.0001430        
  2     27.9957000             -0.0025570        
  3     17.4892000              0.0216370        
  4     10.9261000             -0.0859840        
  5      6.8251900              0.1027430        
  6      4.1815300              0.0819860        
  7      1.5635300             -0.1723800        
  8      0.8689660             -0.3159660        
  9      0.4668820             -0.2428930        
 10      0.2376200              0.4141700        
 11      0.1124500              0.6618400        
 12      0.0520670              0.1647600        
P   12
  1     44.8241000              0.0002040        
  2     27.9957000             -0.0041800        
  3     17.4892000              0.0372120        
  4     10.9261000             -0.1517130        
  5      6.8251900              0.1848990        
  6      4.1815300              0.1538090        
  7      1.5635300             -0.3828860        
  8      0.8689660             -0.9138870        
  9      0.4668820              0.6158340        
 10      0.2376200              1.3591900        
 11      0.1124500             -0.7719430        
 12      0.0520670             -0.5298450        
P   12
  1     44.8241000             -0.0018840        
  2     27.9957000              0.0047740        
  3     17.4892000              0.0293600        
  4     10.9261000             -0.1962880        
  5      6.8251900              0.2458850        
  6      4.1815300              0.3544620        
  7      1.5635300             -1.4928090        
  8      0.8689660             -0.4962540        
  9      0.4668820              3.4838900        
 10      0.2376200             -2.5860700        
 11      0.1124500             -0.1732890        
 12      0.0520670              0.9394390        
P   12
  1     44.8241000             -0.0085310        
  2     27.9957000              0.0375330        
  3     17.4892000             -0.0444050        
  4     10.9261000             -0.1250940        
  5      6.8251900              0.1837830        
  6      4.1815300              0.7029870        
  7      1.5635300             -4.5650170        
  8      0.8689660              6.7760870        
  9      0.4668820             -3.4821490        
 10      0.2376200             -1.0709860        
 11      0.1124500              2.8960140        
 12      0.0520670             -1.7956980        
P   1
  1      0.0236130              1.0000000        
P   1
  1      4.6918000              1.0000000        
P   1
  1      2.9337000              1.0000000        
D   10
  1     35.6782000              0.0000810        
  2     15.4233000             -0.0023430        
  3      9.2438500              0.0200330        
  4      5.0371500             -0.0776750        
  5      1.5468100              0.1491040        
  6      0.8422000              0.2700130        
  7      0.4583880              0.3094120        
  8      0.2475420              0.2705130        
  9      0.1305440              0.1768770        
 10      0.0662290              0.0662320        
D   10
  1     35.6782000             -0.0000100        
  2     15.4233000              0.0020700        
  3      9.2438500             -0.0223950        
  4      5.0371500              0.0942650        
  5      1.5468100             -0.2158830        
  6      0.8422000             -0.4052730        
  7      0.4583880             -0.2654230        
  8      0.2475420              0.2303150        
  9      0.1305440              0.4908810        
 10      0.0662290              0.2989000        
D   10
  1     35.6782000             -0.0000750        
  2     15.4233000             -0.0022060        
  3      9.2438500              0.0308890        
  4      5.0371500             -0.1414110        
  5      1.5468100              0.4576300        
  6      0.8422000              0.6275750        
  7      0.4583880             -0.5604170        
  8      0.2475420             -0.8192870        
  9      0.1305440              0.2636160        
 10      0.0662290              0.5844690        
D   10
  1     35.6782000             -0.0000950        
  2     15.4233000             -0.0028040        
  3      9.2438500              0.0418880        
  4      5.0371500             -0.2028010        
  5      1.5468100              0.9977590        
  6      0.8422000              0.1418660        
  7      0.4583880             -2.0303660        
  8      0.2475420              1.2349000        
  9      0.1305440              0.7676510        
 10      0.0662290             -0.7799460        
D   10
  1     35.6782000              0.0039060        
  2     15.4233000             -0.0236200        
  3      9.2438500              0.0010010        
  4      5.0371500              0.2566630        
  5      1.5468100             -2.4481050        
  6      0.8422000              3.6625230        
  7      0.4583880             -1.4539920        
  8      0.2475420             -1.5880280        
  9      0.1305440              2.2358110        
 10      0.0662290             -0.7062180        
D   1
  1      0.0313960              1.0000000        
D   1
  1      3.9090000              1.0000000        
D   1
  1      2.4451000              1.0000000        
F   1
  1      2.0881000              1.0000000        
F   1
  1      1.1524000              1.0000000        
F   1
  1      0.6360000              1.0000000        
F   1
  1      0.3510000              1.0000000        
F   1
  1      0.1300000              1.0000000        
G   1
  1      2.3485000              1.0000000        
G   1
  1      1.2434000              1.0000000        
G   1
  1      0.6584000              1.0000000        
G   1
  1      0.2465000              1.0000000        
H   1
  1      2.2047000              1.0000000        
H   1
  1      1.1262000              1.0000000        
H   1
  1      0.4222000              1.0000000        
I   1
  1      2.0623000              1.0000000        
I   1
  1      0.8048000              1.0000000        


name: cc-pwCV5Z-PP
description: cc-pwCV5Z-PP for Hf - Pt
elt: Re
data:
RHENIUM
S   15
  1    202.7120000             -0.0000180        
  2     83.1287000              0.0008080        
  3     51.6714000             -0.0070970        
  4     32.2470000              0.0479820        
  5     20.1306000             -0.2305260        
  6     12.5747000              0.5362550        
  7      7.3845200             -0.3065170        
  8      4.1728600             -0.6272000        
  9      2.6071100             -0.0086210        
 10      1.2876400              0.6405810        
 11      0.7176620              0.5579870        
 12      0.4005670              0.1652750        
 13      0.2323290              0.0172950        
 14      0.1127560              0.0025800        
 15      0.0551780              0.0002910        
S   14
  1     83.1287000             -0.0001630        
  2     51.6714000              0.0018440        
  3     32.2470000             -0.0144650        
  4     20.1306000              0.0746010        
  5     12.5747000             -0.1808000        
  6      7.3845200              0.1099330        
  7      4.1728600              0.2250530        
  8      2.6071100              0.0049640        
  9      1.2876400             -0.2913340        
 10      0.7176620             -0.3384660        
 11      0.4005670             -0.1805940        
 12      0.2323290              0.1402910        
 13      0.1127560              0.5017990        
 14      0.0551780              0.5030990        
S   15
  1    202.7120000              0.0000180        
  2     83.1287000             -0.0005500        
  3     51.6714000              0.0042800        
  4     32.2470000             -0.0276130        
  5     20.1306000              0.1340070        
  6     12.5747000             -0.3229860        
  7      7.3845200              0.2097760        
  8      4.1728600              0.3620910        
  9      2.6071100              0.0961150        
 10      1.2876400             -0.7498160        
 11      0.7176620             -0.8648990        
 12      0.4005670              0.1811020        
 13      0.2323290              1.6121400        
 14      0.1127560              0.4387040        
 15      0.0551780             -1.0489500        
S   15
  1    202.7120000             -0.0000310        
  2     83.1287000              0.0008940        
  3     51.6714000             -0.0067490        
  4     32.2470000              0.0434530        
  5     20.1306000             -0.2145210        
  6     12.5747000              0.5288540        
  7      7.3845200             -0.3532480        
  8      4.1728600             -0.6775470        
  9      2.6071100             -0.1518750        
 10      1.2876400              2.4519750        
 11      0.7176620              0.4384750        
 12      0.4005670             -4.0072560        
 13      0.2323290              0.6936150        
 14      0.1127560              2.7050750        
 15      0.0551780             -0.8795670        
S   15
  1    202.7120000              0.0002350        
  2     83.1287000             -0.0032670        
  3     51.6714000              0.0109550        
  4     32.2470000             -0.0003660        
  5     20.1306000             -0.1431730        
  6     12.5747000              0.4397380        
  7      7.3845200             -0.1194760        
  8      4.1728600             -1.3118760        
  9      2.6071100             -0.1557260        
 10      1.2876400              6.5286810        
 11      0.7176620             -7.6129680        
 12      0.4005670             -1.2325140        
 13      0.2323290              7.2714920        
 14      0.1127560             -4.1794340        
 15      0.0551780             -0.5759050        
S   15
  1    202.7120000              0.0034650        
  2     83.1287000             -0.0537890        
  3     51.6714000              0.2267930        
  4     32.2470000             -0.5545730        
  5     20.1306000              0.8903070        
  6     12.5747000             -1.0481350        
  7      7.3845200              2.4122880        
  8      4.1728600             -7.5736620        
  9      2.6071100              8.1469280        
 10      1.2876400              2.9438290        
 11      0.7176620            -17.3320220        
 12      0.4005670             23.0838870        
 13      0.2323290            -13.5879670        
 14      0.1127560              1.0859110        
 15      0.0551780              3.3164740        
S   1
  1      0.0266950              1.0000000        
S   1
  1      5.1735000              1.0000000        
S   1
  1      3.0203000              1.0000000        
P   12
  1     47.9533000             -0.0002760        
  2     29.9457000              0.0040490        
  3     18.7024000             -0.0333890        
  4     11.6818000              0.1349390        
  5      7.2963600             -0.1401110        
  6      4.5317300             -0.2024650        
  7      1.6000200              0.3485480        
  8      0.8859210              0.4802570        
  9      0.4730370              0.2920020        
 10      0.2358480              0.0674260        
 11      0.1111810              0.0045690        
 12      0.0515630              0.0010030        
P   12
  1     47.9533000              0.0000660        
  2     29.9457000             -0.0011030        
  3     18.7024000              0.0097100        
  4     11.6818000             -0.0407390        
  5      7.2963600              0.0446200        
  6      4.5317300              0.0607640        
  7      1.6000200             -0.1211460        
  8      0.8859210             -0.1957700        
  9      0.4730370             -0.1230670        
 10      0.2358480              0.1476650        
 11      0.1111810              0.4461360        
 12      0.0515630              0.4517640        
P   12
  1     47.9533000              0.0000970        
  2     29.9457000             -0.0017690        
  3     18.7024000              0.0159300        
  4     11.6818000             -0.0672890        
  5      7.2963600              0.0740170        
  6      4.5317300              0.1009150        
  7      1.6000200             -0.2052230        
  8      0.8859210             -0.3536700        
  9      0.4730370             -0.1740060        
 10      0.2358480              0.5158270        
 11      0.1111810              0.5958240        
 12      0.0515630              0.1163270        
P   12
  1     47.9533000             -0.0000210        
  2     29.9457000              0.0022630        
  3     18.7024000             -0.0256330        
  4     11.6818000              0.1152090        
  5      7.2963600             -0.1268210        
  6      4.5317300             -0.1981360        
  7      1.6000200              0.5068520        
  8      0.8859210              0.9103290        
  9      0.4730370             -1.0009770        
 10      0.2358480             -1.0597320        
 11      0.1111810              0.9144500        
 12      0.0515630              0.3787070        
P   12
  1     47.9533000              0.0044250        
  2     29.9457000             -0.0194640        
  3     18.7024000              0.0222630        
  4     11.6818000              0.0693960        
  5      7.2963600             -0.0499830        
  6      4.5317300             -0.5122240        
  7      1.6000200              2.0349300        
  8      0.8859210             -0.5892110        
  9      0.4730370             -2.7862130        
 10      0.2358480              2.8600090        
 11      0.1111810             -0.4498560        
 12      0.0515630             -0.6745750        
P   12
  1     47.9533000              0.0095020        
  2     29.9457000             -0.0541850        
  3     18.7024000              0.1976230        
  4     11.6818000             -0.5605200        
  5      7.2963600              0.7615590        
  6      4.5317300              0.2039630        
  7      1.6000200             -4.6023340        
  8      0.8859210              8.0439570        
  9      0.4730370             -5.8869540        
 10      0.2358480              1.2584620        
 11      0.1111810              1.5587300        
 12      0.0515630             -1.4244990        
P   1
  1      0.0235420              1.0000000        
P   1
  1      4.8084000              1.0000000        
P   1
  1      3.0073000              1.0000000        
D   10
  1     35.7309000              0.0000990        
  2     16.0515000             -0.0015020        
  3      9.9659100              0.0122100        
  4      5.0281700             -0.0671390        
  5      1.7427600              0.1216760        
  6      1.0452000              0.2158010        
  7      0.6077840              0.2894700        
  8      0.3294000              0.2946000        
  9      0.1679870              0.2175370        
 10      0.0816530              0.1022850        
D   10
  1     35.7309000             -0.0000910        
  2     16.0515000              0.0014570        
  3      9.9659100             -0.0130710        
  4      5.0281700              0.0758260        
  5      1.7427600             -0.1508580        
  6      1.0452000             -0.3139560        
  7      0.6077840             -0.3290430        
  8      0.3294000              0.0602180        
  9      0.1679870              0.4784460        
 10      0.0816530              0.4104690        
D   10
  1     35.7309000              0.0001730        
  2     16.0515000             -0.0003060        
  3      9.9659100             -0.0147100        
  4      5.0281700              0.1185220        
  5      1.7427600             -0.3719350        
  6      1.0452000             -0.5457170        
  7      0.6077840              0.0674260        
  8      0.3294000              0.8900820        
  9      0.1679870              0.1737840        
 10      0.0816530             -0.6452820        
D   10
  1     35.7309000              0.0006500        
  2     16.0515000             -0.0067020        
  3      9.9659100              0.0371030        
  4      5.0281700             -0.1942700        
  5      1.7427600              0.7473670        
  6      1.0452000              0.8063190        
  7      0.6077840             -1.9285380        
  8      0.3294000              0.1008470        
  9      0.1679870              1.3672990        
 10      0.0816530             -0.5654600        
D   10
  1     35.7309000             -0.0019430        
  2     16.0515000              0.0120540        
  3      9.9659100              0.0105860        
  4      5.0281700             -0.2881360        
  5      1.7427600              2.5644120        
  6      1.0452000             -2.7590000        
  7      0.6077840             -0.6513700        
  8      0.3294000              2.7968950        
  9      0.1679870             -1.8294110        
 10      0.0816530             -0.0374110        
D   1
  1      0.0372670              1.0000000        
D   1
  1      4.1725000              1.0000000        
D   1
  1      2.6099000              1.0000000        
F   1
  1      2.3575000              1.0000000        
F   1
  1      1.3103000              1.0000000        
F   1
  1      0.7283000              1.0000000        
F   1
  1      0.4048000              1.0000000        
F   1
  1      0.1505000              1.0000000        
G   1
  1      2.5741000              1.0000000        
G   1
  1      1.3959000              1.0000000        
G   1
  1      0.7569000              1.0000000        
G   1
  1      0.2909000              1.0000000        
H   1
  1      2.4000000              1.0000000        
H   1
  1      1.2727000              1.0000000        
H   1
  1      0.5023000              1.0000000        
I   1
  1      2.3717000              1.0000000        
I   1
  1      1.0694000              1.0000000        


name: cc-pwCV5Z-PP
description: cc-pwCV5Z-PP for Hf - Pt
elt: Os
data:
OSMIUM
S   15
  1    227.2160000             -0.0000080        
  2     88.9180000              0.0006500        
  3     55.3980000             -0.0057630        
  4     34.5047000              0.0395840        
  5     21.5498000             -0.1899940        
  6     13.3429000              0.4393550        
  7      7.2939800             -0.2162190        
  8      4.4707900             -0.6369810        
  9      2.5034400             -0.0856790        
 10      1.5041300              0.5520460        
 11      0.8808490              0.5880240        
 12      0.5112780              0.2614560        
 13      0.2785370              0.0386370        
 14      0.1317160              0.0025830        
 15      0.0626290              0.0009850        
S   15
  1    227.2160000             -0.0000010        
  2     88.9180000             -0.0001530        
  3     55.3980000              0.0016120        
  4     34.5047000             -0.0123980        
  5     21.5498000              0.0631760        
  6     13.3429000             -0.1520640        
  7      7.2939800              0.0829460        
  8      4.4707900              0.2314950        
  9      2.5034400              0.0334930        
 10      1.5041300             -0.2523020        
 11      0.8808490             -0.3237270        
 12      0.5112780             -0.2363270        
 13      0.2785370              0.0729300        
 14      0.1317160              0.4772580        
 15      0.0626290              0.5415620        
S   15
  1    227.2160000              0.0000110        
  2     88.9180000             -0.0004860        
  3     55.3980000              0.0038370        
  4     34.5047000             -0.0252950        
  5     21.5498000              0.1232880        
  6     13.3429000             -0.2967180        
  7      7.2939800              0.1764350        
  8      4.4707900              0.4257760        
  9      2.5034400              0.1812150        
 10      1.5041300             -0.7732490        
 11      0.8808490             -0.9496670        
 12      0.5112780             -0.0491560        
 13      0.2785370              1.7480150        
 14      0.1317160              0.4745020        
 15      0.0626290             -1.0206450        
S   15
  1    227.2160000              0.0000570        
  2     88.9180000             -0.0005270        
  3     55.3980000             -0.0002760        
  4     34.5047000              0.0237580        
  5     21.5498000             -0.1612420        
  6     13.3429000              0.4238590        
  7      7.2939800             -0.2128580        
  8      4.4707900             -0.8411380        
  9      2.5034400             -0.3547180        
 10      1.5041300              2.5012250        
 11      0.8808490              1.5206040        
 12      0.5112780             -4.7077430        
 13      0.2785370              0.5173180        
 14      0.1317160              2.8011500        
 15      0.0626290             -1.0530940        
S   15
  1    227.2160000              0.0003020        
  2     88.9180000             -0.0046580        
  3     55.3980000              0.0171120        
  4     34.5047000             -0.0161720        
  5     21.5498000             -0.1164320        
  6     13.3429000              0.4081330        
  7      7.2939800              0.1057120        
  8      4.4707900             -2.0385030        
  9      2.5034400             -0.1832490        
 10      1.5041300              8.8048900        
 11      0.8808490            -10.0151690        
 12      0.5112780             -0.2302100        
 13      0.2785370              7.0274320        
 14      0.1317160             -4.7555670        
 15      0.0626290              0.3846600        
S   15
  1    227.2160000              0.0022710        
  2     88.9180000             -0.0383040        
  3     55.3980000              0.1614460        
  4     34.5047000             -0.3854960        
  5     21.5498000              0.5500720        
  6     13.3429000             -0.5047640        
  7      7.2939800              2.4002110        
  8      4.4707900             -8.2280540        
  9      2.5034400             11.7973900        
 10      1.5041300             -0.0520600        
 11      0.8808490            -19.9171480        
 12      0.5112780             25.5954690        
 13      0.2785370            -15.0580250        
 14      0.1317160              3.5673590        
 15      0.0626290              1.5404740        
S   1
  1      0.0295780              1.0000000        
S   1
  1      5.6778000              1.0000000        
S   1
  1      3.3400000              1.0000000        
P   12
  1     50.5874000             -0.0001780        
  2     31.5906000              0.0031850        
  3     19.7305000             -0.0284180        
  4     12.3248000              0.1191540        
  5      7.6982400             -0.1170170        
  6      4.7632200             -0.2175890        
  7      1.6802200              0.3609010        
  8      0.9331860              0.4826620        
  9      0.4989040              0.2839670        
 10      0.2484490              0.0632460        
 11      0.1156230              0.0042670        
 12      0.0529260              0.0008460        
P   12
  1     50.5874000              0.0000520        
  2     31.5906000             -0.0009170        
  3     19.7305000              0.0083100        
  4     12.3248000             -0.0357720        
  5      7.6982400              0.0376310        
  6      4.7632200              0.0635160        
  7      1.6802200             -0.1247100        
  8      0.9331860             -0.1901510        
  9      0.4989040             -0.1125450        
 10      0.2484490              0.1468150        
 11      0.1156230              0.4354470        
 12      0.0529260              0.4550710        
P   12
  1     50.5874000              0.0000480        
  2     31.5906000             -0.0014300        
  3     19.7305000              0.0145560        
  4     12.3248000             -0.0644830        
  5      7.6982400              0.0678250        
  6      4.7632200              0.1188800        
  7      1.6802200             -0.2396480        
  8      0.9331860             -0.3999740        
  9      0.4989040             -0.1150490        
 10      0.2484490              0.5925270        
 11      0.1156230              0.5415260        
 12      0.0529260              0.0798220        
P   12
  1     50.5874000              0.0004710        
  2     31.5906000             -0.0005060        
  3     19.7305000             -0.0165620        
  4     12.3248000              0.0954490        
  5      7.6982400             -0.0949800        
  6      4.7632200             -0.2453950        
  7      1.6802200              0.6373810        
  8      0.9331860              0.8797360        
  9      0.4989040             -1.2780900        
 10      0.2484490             -0.7832380        
 11      0.1156230              0.9608010        
 12      0.0529260              0.2828430        
P   12
  1     50.5874000              0.0058520        
  2     31.5906000             -0.0273330        
  3     19.7305000              0.0473740        
  4     12.3248000              0.0133890        
  5      7.6982400              0.0414600        
  6      4.7632200             -0.6358230        
  7      1.6802200              2.5600610        
  8      0.9331860             -1.6019820        
  9      0.4989040             -2.0350280        
 10      0.2484490              2.8242020        
 11      0.1156230             -0.7670580        
 12      0.0529260             -0.5063300        
P   12
  1     50.5874000              0.0287000        
  2     31.5906000             -0.1526390        
  3     19.7305000              0.4666400        
  4     12.3248000             -1.0736960        
  5      7.6982400              1.4665880        
  6      4.7632200             -0.3475880        
  7      1.6802200             -4.4515830        
  8      0.9331860              8.6243800        
  9      0.4989040             -7.2754890        
 10      0.2484490              2.7515100        
 11      0.1156230              0.5647000        
 12      0.0529260             -1.0633800        
P   1
  1      0.0238640              1.0000000        
P   1
  1      5.0518000              1.0000000        
P   1
  1      3.1598000              1.0000000        
D   10
  1     34.7251000              0.0001770        
  2     18.4921000             -0.0014600        
  3     11.5470000              0.0090810        
  4      5.3023800             -0.0626140        
  5      1.8076600              0.1422720        
  6      1.0508200              0.2494720        
  7      0.5992150              0.2973920        
  8      0.3269350              0.2744110        
  9      0.1699930              0.1905300        
 10      0.0845740              0.0850110        
D   10
  1     34.7251000             -0.0002550        
  2     18.4921000              0.0018950        
  3     11.5470000             -0.0109550        
  4      5.3023800              0.0761900        
  5      1.8076600             -0.1919640        
  6      1.0508200             -0.4022390        
  7      0.5992150             -0.2705850        
  8      0.3269350              0.2026700        
  9      0.1699930              0.4974950        
 10      0.0845740              0.3210020        
D   10
  1     34.7251000             -0.0003770        
  2     18.4921000              0.0026750        
  3     11.5470000             -0.0165250        
  4      5.3023800              0.1264650        
  5      1.8076600             -0.4975880        
  6      1.0508200             -0.6159520        
  7      0.5992150              0.5117290        
  8      0.3269350              0.8300070        
  9      0.1699930             -0.1728380        
 10      0.0845740             -0.5995710        
D   10
  1     34.7251000              0.0030890        
  2     18.4921000             -0.0175070        
  3     11.5470000              0.0492840        
  4      5.3023800             -0.2305210        
  5      1.8076600              1.2697920        
  6      1.0508200             -0.0744860        
  7      0.5992150             -2.0270440        
  8      0.3269350              1.1913850        
  9      0.1699930              0.7435960        
 10      0.0845740             -0.6930140        
D   10
  1     34.7251000              0.0092970        
  2     18.4921000             -0.0443470        
  3     11.5470000              0.0482340        
  4      5.3023800              0.2227540        
  5      1.8076600             -3.0458800        
  6      1.0508200              4.8903840        
  7      0.5992150             -2.3993660        
  8      0.3269350             -1.0524210        
  9      0.1699930              1.8297370        
 10      0.0845740             -0.4714890        
D   1
  1      0.0394930              1.0000000        
D   1
  1      4.5375000              1.0000000        
D   1
  1      2.8379000              1.0000000        
F   1
  1      2.8422000              1.0000000        
F   1
  1      1.5620000              1.0000000        
F   1
  1      0.8584000              1.0000000        
F   1
  1      0.4718000              1.0000000        
F   1
  1      0.1790000              1.0000000        
G   1
  1      2.8123000              1.0000000        
G   1
  1      1.5545000              1.0000000        
G   1
  1      0.8593000              1.0000000        
G   1
  1      0.3375000              1.0000000        
H   1
  1      2.5874000              1.0000000        
H   1
  1      1.4140000              1.0000000        
H   1
  1      0.5777000              1.0000000        
I   1
  1      2.5764000              1.0000000        
I   1
  1      1.2206000              1.0000000        


name: cc-pwCV5Z-PP
description: cc-pwCV5Z-PP for Hf - Pt
elt: Ir
data:
IRIDIUM
S   15
  1    361.1680000              0.0000040        
  2     95.8674000              0.0004220        
  3     59.8527000             -0.0040300        
  4     36.8252000              0.0307260        
  5     23.0133000             -0.1493440        
  6     13.6810000              0.3885650        
  7      7.2456100             -0.2202300        
  8      4.5281600             -0.6578940        
  9      2.4987800             -0.0279080        
 10      1.5530900              0.5449680        
 11      0.9423020              0.5678570        
 12      0.5460880              0.2781940        
 13      0.2707930              0.0345870        
 14      0.1347530              0.0006840        
 15      0.0645530              0.0017070        
S   15
  1    361.1680000             -0.0000030        
  2     95.8674000             -0.0001010        
  3     59.8527000              0.0011370        
  4     36.8252000             -0.0097400        
  5     23.0133000              0.0502470        
  6     13.6810000             -0.1366010        
  7      7.2456100              0.0874040        
  8      4.5281600              0.2420290        
  9      2.4987800              0.0058910        
 10      1.5530900             -0.2514300        
 11      0.9423020             -0.3171260        
 12      0.5460880             -0.2305500        
 13      0.2707930              0.0921320        
 14      0.1347530              0.4742620        
 15      0.0645530              0.5251200        
S   15
  1    361.1680000             -0.0000120        
  2     95.8674000              0.0000220        
  3     59.8527000              0.0011840        
  4     36.8252000             -0.0162530        
  5     23.0133000              0.0943350        
  6     13.6810000             -0.2669410        
  7      7.2456100              0.1671060        
  8      4.5281600              0.5184990        
  9      2.4987800              0.0818770        
 10      1.5530900             -0.7655880        
 11      0.9423020             -1.1753020        
 12      0.5460880              0.4390200        
 13      0.2707930              1.6679210        
 14      0.1347530              0.1623000        
 15      0.0645530             -0.9114440        
S   15
  1    361.1680000             -0.0000430        
  2     95.8674000              0.0009120        
  3     59.8527000             -0.0024220        
  4     36.8252000             -0.0123750        
  5     23.0133000              0.1191320        
  6     13.6810000             -0.3734900        
  7      7.2456100              0.1842790        
  8      4.5281600              0.9847650        
  9      2.4987800              0.3903310        
 10      1.5530900             -3.3148990        
 11      0.9423020             -0.6367640        
 12      0.5460880              4.7062010        
 13      0.2707930             -1.2718210        
 14      0.1347530             -2.2196150        
 15      0.0645530              1.0516060        
S   15
  1    361.1680000              0.0001580        
  2     95.8674000             -0.0045610        
  3     59.8527000              0.0190690        
  4     36.8252000             -0.0278300        
  5     23.0133000             -0.0770850        
  6     13.6810000              0.3776980        
  7      7.2456100              0.2467920        
  8      4.5281600             -2.9518890        
  9      2.4987800              1.7915660        
 10      1.5530900              8.4440360        
 11      0.9423020            -12.7502280        
 12      0.5460880              3.6778990        
 13      0.2707930              4.6672140        
 14      0.1347530             -4.5177760        
 15      0.0645530              0.5860350        
S   15
  1    361.1680000              0.0008230        
  2     95.8674000             -0.0264250        
  3     59.8527000              0.1204600        
  4     36.8252000             -0.3013830        
  5     23.0133000              0.4065180        
  6     13.6810000             -0.3126660        
  7      7.2456100              2.5994090        
  8      4.5281600            -10.1706390        
  9      2.4987800             19.6716040        
 10      1.5530900            -12.5903850        
 11      0.9423020             -9.0398800        
 12      0.5460880             18.1973900        
 13      0.2707930            -13.0305380        
 14      0.1347530              5.0367020        
 15      0.0645530              0.6544030        
S   1
  1      0.0305960              1.0000000        
S   1
  1      6.0167000              1.0000000        
S   1
  1      3.2700000              1.0000000        
P   12
  1     53.1489000             -0.0001030        
  2     33.1807000              0.0025820        
  3     20.7203000             -0.0250280        
  4     12.9411000              0.1092320        
  5      8.0825100             -0.1054160        
  6      4.9702700             -0.2259200        
  7      1.7771000              0.3652150        
  8      0.9950100              0.4810560        
  9      0.5365460              0.2820320        
 10      0.2710670              0.0645840        
 11      0.1272520              0.0048890        
 12      0.0586070              0.0007820        
P   12
  1     53.1489000              0.0000390        
  2     33.1807000             -0.0008160        
  3     20.7203000              0.0077660        
  4     12.9411000             -0.0345780        
  5      8.0825100              0.0360390        
  6      4.9702700              0.0691030        
  7      1.7771000             -0.1335600        
  8      0.9950100             -0.1988110        
  9      0.5365460             -0.1141680        
 10      0.2710670              0.1535450        
 11      0.1272520              0.4405510        
 12      0.0586070              0.4502280        
P   12
  1     53.1489000             -0.0000300        
  2     33.1807000             -0.0010390        
  3     20.7203000              0.0137040        
  4     12.9411000             -0.0653110        
  5      8.0825100              0.0677430        
  6      4.9702700              0.1416070        
  7      1.7771000             -0.2919340        
  8      0.9950100             -0.4527000        
  9      0.5365460             -0.0364810        
 10      0.2710670              0.6228330        
 11      0.1272520              0.4918100        
 12      0.0586070              0.0711760        
P   12
  1     53.1489000             -0.0011260        
  2     33.1807000              0.0040110        
  3     20.7203000              0.0061050        
  4     12.9411000             -0.0757750        
  5      8.0825100              0.0665900        
  6      4.9702700              0.2985190        
  7      1.7771000             -0.8076210        
  8      0.9950100             -0.7711620        
  9      0.5365460              1.4513640        
 10      0.2710670              0.5601930        
 11      0.1272520             -0.9311020        
 12      0.0586070             -0.2665940        
P   12
  1     53.1489000              0.0046160        
  2     33.1807000             -0.0212600        
  3     20.7203000              0.0324680        
  4     12.9411000              0.0409210        
  5      8.0825100              0.0091310        
  6      4.9702700             -0.6754230        
  7      1.7771000              3.0768790        
  8      0.9950100             -2.6418560        
  9      0.5365460             -1.2075110        
 10      0.2710670              2.5945410        
 11      0.1272520             -0.8176030        
 12      0.0586070             -0.4631340        
P   12
  1     53.1489000              0.0465730        
  2     33.1807000             -0.2446060        
  3     20.7203000              0.7206110        
  4     12.9411000             -1.5722170        
  5      8.0825100              2.1856100        
  6      4.9702700             -0.9564670        
  7      1.7771000             -4.1001950        
  8      0.9950100              8.7850890        
  9      0.5365460             -8.0886650        
 10      0.2710670              3.5879200        
 11      0.1272520              0.1045200        
 12      0.0586070             -0.8912610        
P   1
  1      0.0264540              1.0000000        
P   1
  1      5.3731000              1.0000000        
P   1
  1      3.3610000              1.0000000        
D   10
  1     43.8130000              0.0001190        
  2     19.8991000             -0.0011270        
  3     12.4262000              0.0081710        
  4      5.6402700             -0.0616520        
  5      1.8794500              0.1618800        
  6      1.0692500              0.2756330        
  7      0.5995540              0.3042190        
  8      0.3259080              0.2590940        
  9      0.1707020              0.1672860        
 10      0.0861840              0.0688650        
D   10
  1     43.8130000             -0.0001920        
  2     19.8991000              0.0016040        
  3     12.4262000             -0.0098070        
  4      5.6402700              0.0722610        
  5      1.8794500             -0.2126390        
  6      1.0692500             -0.4143280        
  7      0.5995540             -0.2072930        
  8      0.3259080              0.2166400        
  9      0.1707020              0.4503280        
 10      0.0861840              0.3260470        
D   10
  1     43.8130000              0.0006010        
  2     19.8991000             -0.0044620        
  3     12.4262000              0.0187110        
  4      5.6402700             -0.1203430        
  5      1.8794500              0.5070940        
  6      1.0692500              0.5686510        
  7      0.5995540             -0.5572300        
  8      0.3259080             -0.7057520        
  9      0.1707020              0.0897640        
 10      0.0861840              0.5713880        
D   10
  1     43.8130000              0.0019920        
  2     19.8991000             -0.0144700        
  3     12.4262000              0.0443120        
  4      5.6402700             -0.2210940        
  5      1.8794500              1.3855020        
  6      1.0692500             -0.4492360        
  7      0.5995540             -1.6111680        
  8      0.3259080              1.0072380        
  9      0.1707020              0.7000400        
 10      0.0861840             -0.5103520        
D   10
  1     43.8130000              0.0066070        
  2     19.8991000             -0.0416800        
  3     12.4262000              0.0540540        
  4      5.6402700              0.1831770        
  5      1.8794500             -2.8487810        
  6      1.0692500              4.7681860        
  7      0.5995540             -2.6811700        
  8      0.3259080             -0.6021470        
  9      0.1707020              1.4415890        
 10      0.0861840             -0.1580950        
D   1
  1      0.0410370              1.0000000        
D   1
  1      4.7974000              1.0000000        
D   1
  1      3.0012000              1.0000000        
F   1
  1      3.2322000              1.0000000        
F   1
  1      1.7817000              1.0000000        
F   1
  1      0.9821000              1.0000000        
F   1
  1      0.5414000              1.0000000        
F   1
  1      0.2087000              1.0000000        
G   1
  1      3.0494000              1.0000000        
G   1
  1      1.7230000              1.0000000        
G   1
  1      0.9735000              1.0000000        
G   1
  1      0.3884000              1.0000000        
H   1
  1      2.7795000              1.0000000        
H   1
  1      1.5636000              1.0000000        
H   1
  1      0.6562000              1.0000000        
I   1
  1      2.7820000              1.0000000        
I   1
  1      1.3796000              1.0000000        


name: cc-pwCV5Z-PP
description: cc-pwCV5Z-PP for Hf - Pt
elt: Pt
data:
PLATINUM
S   15
  1    413.6000000              0.0000060        
  2    103.5350000              0.0004160        
  3     64.1243000             -0.0038720        
  4     39.8615000              0.0264020        
  5     24.7987000             -0.1193560        
  6     13.9302000              0.3575240        
  7      7.8013800             -0.1644950        
  8      4.8699100             -0.6967770        
  9      2.7428100             -0.0777230        
 10      1.7119200              0.5375150        
 11      1.0158000              0.6169060        
 12      0.5725730              0.2761470        
 13      0.2878640              0.0315070        
 14      0.1415920              0.0018730        
 15      0.0675100              0.0015970        
S   15
  1    413.6000000             -0.0000030        
  2    103.5350000             -0.0001160        
  3     64.1243000              0.0011680        
  4     39.8615000             -0.0085740        
  5     24.7987000              0.0407120        
  6     13.9302000             -0.1279210        
  7      7.8013800              0.0692260        
  8      4.8699100              0.2586680        
  9      2.7428100              0.0219490        
 10      1.7119200             -0.2466890        
 11      1.0158000             -0.3419970        
 12      0.5725730             -0.2239690        
 13      0.2878640              0.0985710        
 14      0.1415920              0.4687040        
 15      0.0675100              0.5216110        
S   15
  1    413.6000000             -0.0000090        
  2    103.5350000             -0.0001020        
  3     64.1243000              0.0016960        
  4     39.8615000             -0.0155390        
  5     24.7987000              0.0798540        
  6     13.9302000             -0.2597120        
  7      7.8013800              0.1412320        
  8      4.8699100              0.5472760        
  9      2.7428100              0.1708990        
 10      1.7119200             -0.8336090        
 11      1.0158000             -1.2372210        
 12      0.5725730              0.5347410        
 13      0.2878640              1.6196050        
 14      0.1415920              0.0999360        
 15      0.0675100             -0.8380750        
S   15
  1    413.6000000             -0.0000230        
  2    103.5350000              0.0001920        
  3     64.1243000              0.0006930        
  4     39.8615000             -0.0173180        
  5     24.7987000              0.1061720        
  6     13.9302000             -0.3657080        
  7      7.8013800              0.1730430        
  8      4.8699100              0.9047650        
  9      2.7428100              0.7788370        
 10      1.7119200             -3.6748070        
 11      1.0158000             -0.2814290        
 12      0.5725730              4.3832080        
 13      0.2878640             -1.3107940        
 14      0.1415920             -2.0136030        
 15      0.0675100              0.8160260        
S   15
  1    413.6000000              0.0001010        
  2    103.5350000             -0.0028110        
  3     64.1243000              0.0117530        
  4     39.8615000             -0.0121690        
  5     24.7987000             -0.0757860        
  6     13.9302000              0.3634740        
  7      7.8013800              0.2182630        
  8      4.8699100             -2.5719310        
  9      2.7428100              0.7049640        
 10      1.7119200              8.4353250        
 11      1.0158000            -10.7771740        
 12      0.5725730              2.0354810        
 13      0.2878640              4.8458390        
 14      0.1415920             -3.8200850        
 15      0.0675100             -0.1992670        
S   15
  1    413.6000000              0.0007230        
  2    103.5350000             -0.0245520        
  3     64.1243000              0.1165430        
  4     39.8615000             -0.2862430        
  5     24.7987000              0.3824860        
  6     13.9302000             -0.4129910        
  7      7.8013800              2.9730610        
  8      4.8699100            -10.5360960        
  9      2.7428100             17.8678350        
 10      1.7119200             -8.5137410        
 11      1.0158000            -10.8888750        
 12      0.5725730             16.9161650        
 13      0.2878640            -10.5173940        
 14      0.1415920              2.4231110        
 15      0.0675100              2.1083970        
S   1
  1      0.0318870              1.0000000        
S   1
  1      5.7615000              1.0000000        
S   1
  1      3.5732000              1.0000000        
P   12
  1    393.3780000              0.0000050        
  2     34.4003000              0.0019530        
  3     21.4843000             -0.0225700        
  4     13.4194000              0.1043340        
  5      8.3804900             -0.1002180        
  6      5.1899400             -0.2322400        
  7      1.8586300              0.3832730        
  8      1.0315300              0.4888420        
  9      0.5492050              0.2701700        
 10      0.2700570              0.0549560        
 11      0.1241700              0.0032310        
 12      0.0562650              0.0007140        
P   12
  1    393.3780000             -0.0000010        
  2     34.4003000             -0.0005970        
  3     21.4843000              0.0067220        
  4     13.4194000             -0.0315200        
  5      8.3804900              0.0334640        
  6      5.1899400              0.0654460        
  7      1.8586300             -0.1329850        
  8      1.0315300             -0.1837780        
  9      0.5492050             -0.0979100        
 10      0.2700570              0.1553100        
 11      0.1241700              0.4305860        
 12      0.0562650              0.4499480        
P   12
  1    393.3780000             -0.0000040        
  2     34.4003000             -0.0010070        
  3     21.4843000              0.0133030        
  4     13.4194000             -0.0659420        
  5      8.3804900              0.0680320        
  6      5.1899400              0.1546200        
  7      1.8586300             -0.3345030        
  8      1.0315300             -0.4867300        
  9      0.5492050              0.0680490        
 10      0.2700570              0.6768730        
 11      0.1241700              0.4130540        
 12      0.0562650              0.0407020        
P   12
  1    393.3780000             -0.0000200        
  2     34.4003000              0.0006900        
  3     21.4843000              0.0096580        
  4     13.4194000             -0.0763270        
  5      8.3804900              0.0588180        
  6      5.1899400              0.3278770        
  7      1.8586300             -0.9464050        
  8      1.0315300             -0.6305640        
  9      0.5492050              1.6323920        
 10      0.2700570              0.2341700        
 11      0.1241700             -0.9225510        
 12      0.0562650             -0.1668600        
P   12
  1    393.3780000              0.0000310        
  2     34.4003000             -0.0011490        
  3     21.4843000             -0.0147660        
  4     13.4194000              0.1225100        
  5      8.3804900             -0.0880640        
  6      5.1899400             -0.6398770        
  7      1.8586300              3.3651140        
  8      1.0315300             -3.4776510        
  9      0.5492050             -0.2409940        
 10      0.2700570              2.2262310        
 11      0.1241700             -1.0132520        
 12      0.0562650             -0.3037430        
P   12
  1    393.3780000             -0.0005760        
  2     34.4003000              0.1051820        
  3     21.4843000             -0.5513360        
  4     13.4194000              1.5580790        
  5      8.3804900             -2.4882440        
  6      5.1899400              1.3706840        
  7      1.8586300              3.5240310        
  8      1.0315300             -8.2203150        
  9      0.5492050              8.1974080        
 10      0.2700570             -4.3726250        
 11      0.1241700              0.7179430        
 12      0.0562650              0.5610450        
P   1
  1      0.0251200              1.0000000        
P   1
  1      5.5695000              1.0000000        
P   1
  1      3.4845000              1.0000000        
D   10
  1     58.1968000              0.0000860        
  2     20.2554000             -0.0006670        
  3     12.6079000              0.0076160        
  4      5.8790400             -0.0613110        
  5      1.9818600              0.1725670        
  6      1.1232200              0.2879770        
  7      0.6296090              0.3035360        
  8      0.3455230              0.2480300        
  9      0.1837110              0.1567080        
 10      0.0939850              0.0638530        
D   10
  1     58.1968000             -0.0001370        
  2     20.2554000              0.0010940        
  3     12.6079000             -0.0095830        
  4      5.8790400              0.0753300        
  5      1.9818600             -0.2469430        
  6      1.1232200             -0.4422110        
  7      0.6296090             -0.1577800        
  8      0.3455230              0.2625890        
  9      0.1837110              0.4399190        
 10      0.0939850              0.2968390        
D   10
  1     58.1968000              0.0004750        
  2     20.2554000             -0.0045800        
  3     12.6079000              0.0208790        
  4      5.8790400             -0.1273270        
  5      1.9818600              0.5802830        
  6      1.1232200              0.5251810        
  7      0.6296090             -0.7014920        
  8      0.3455230             -0.6187960        
  9      0.1837110              0.1625180        
 10      0.0939850              0.5585850        
D   10
  1     58.1968000              0.0008940        
  2     20.2554000             -0.0093280        
  3     12.6079000              0.0388740        
  4      5.8790400             -0.2284820        
  5      1.9818600              1.6233820        
  6      1.1232200             -0.9640830        
  7      0.6296090             -1.3247310        
  8      0.3455230              1.1506530        
  9      0.1837110              0.5492260        
 10      0.0939850             -0.5367150        
D   10
  1     58.1968000              0.0057080        
  2     20.2554000             -0.0592650        
  3     12.6079000              0.1047510        
  4      5.8790400              0.1049320        
  5      1.9818600             -2.8794460        
  6      1.1232200              5.3285780        
  7      0.6296090             -3.7713170        
  8      0.3455230              0.2708710        
  9      0.1837110              1.1748770        
 10      0.0939850             -0.1838840        
D   1
  1      0.0451010              1.0000000        
D   1
  1      5.0803000              1.0000000        
D   1
  1      3.1783000              1.0000000        
F   1
  1      3.5678000              1.0000000        
F   1
  1      1.9822000              1.0000000        
F   1
  1      1.1013000              1.0000000        
F   1
  1      0.6119000              1.0000000        
F   1
  1      0.2388000              1.0000000        
G   1
  1      3.2988000              1.0000000        
G   1
  1      1.8978000              1.0000000        
G   1
  1      1.0918000              1.0000000        
G   1
  1      0.4419000              1.0000000        
H   1
  1      2.9743000              1.0000000        
H   1
  1      1.7127000              1.0000000        
H   1
  1      0.7332000              1.0000000        
I   1
  1      2.9763000              1.0000000        
I   1
  1      1.5370000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: Sc
data:
SCANDIUM
S   27
  1      1.19495E+08            6.485949E-08     
  2      2.14992E+07            4.284789E-07     
  3      4.80703E+06            2.485007E-06     
  4      1.28440E+06            1.1422E-05       
  5 396595.0000000              4.44696E-05      
  6 137575.0000000              0.0001513206     
  7  52366.8000000              0.0004641311     
  8  21454.9000000              0.001311834      
  9   9316.0600000              0.003474539      
 10   4235.4000000              0.008703081      
 11   1997.4400000              0.02066048       
 12    970.4300000              0.04605121       
 13    483.2710000              0.09414403       
 14    245.8060000              0.1684787        
 15    127.3600000              0.2427557        
 16     67.0788000              0.2400019        
 17     35.8371000              0.1296899        
 18     19.3713000              0.05179276       
 19     10.5571000              0.08932598       
 20      5.7724900              0.1143741        
 21      3.1454000              0.05378437       
 22      1.6924900              0.007075763      
 23      0.8886490              0.0004599282     
 24      0.4710930             -4.575677E-05     
 25      0.2492860              1.697886E-05     
 26      0.0999880             -4.762361E-06     
 27      0.0463690              1.15018E-05      
S   27
  1      1.19495E+08           -3.759394E-08     
  2      2.14992E+07           -2.483745E-07     
  3      4.80703E+06           -1.440342E-06     
  4      1.28440E+06           -6.621203E-06     
  5 396595.0000000             -2.577627E-05     
  6 137575.0000000             -8.773842E-05     
  7  52366.8000000             -0.0002691491     
  8  21454.9000000             -0.0007615431     
  9   9316.0600000             -0.002020037      
 10   4235.4000000             -0.005080893      
 11   1997.4400000             -0.01215118       
 12    970.4300000             -0.02752281       
 13    483.2710000             -0.0579725        
 14    245.8060000             -0.1101259        
 15    127.3600000             -0.1781088        
 16     67.0788000             -0.2198344        
 17     35.8371000             -0.1529949        
 18     19.3713000              0.05678122       
 19     10.5571000              0.3530772        
 20      5.7724900              0.4663403        
 21      3.1454000              0.2199163        
 22      1.6924900              0.0288919        
 23      0.8886490              0.0007763282     
 24      0.4710930             -0.0008474216     
 25      0.2492860             -0.0001233881     
 26      0.0999880             -1.245485E-05     
 27      0.0463690              3.90627E-05      
S   27
  1      1.19495E+08            7.277775E-09     
  2      2.14992E+07            4.808602E-08     
  3      4.80703E+06            2.788306E-07     
  4      1.28440E+06            1.281931E-06     
  5 396595.0000000              4.990129E-06     
  6 137575.0000000              1.699051E-05     
  7  52366.8000000              5.2127E-05       
  8  21454.9000000              0.0001476347     
  9   9316.0600000              0.0003921373     
 10   4235.4000000              0.0009900468     
 11   1997.4400000              0.002383475      
 12    970.4300000              0.005475682      
 13    483.2710000              0.01183105       
 14    245.8060000              0.02357475       
 15    127.3600000              0.04140241       
 16     67.0788000              0.05818726       
 17     35.8371000              0.0459613        
 18     19.3713000             -0.02847061       
 19     10.5571000             -0.1817584        
 20      5.7724900             -0.3512111        
 21      3.1454000             -0.2324215        
 22      1.6924900              0.2277188        
 23      0.8886490              0.5757256        
 24      0.4710930              0.4062223        
 25      0.2492860              0.08525293       
 26      0.0999880              0.003975498      
 27      0.0463690              0.001954373      
S   27
  1      1.19495E+08           -1.751768E-09     
  2      2.14992E+07           -1.157503E-08     
  3      4.80703E+06           -6.711375E-08     
  4      1.28440E+06           -3.085845E-07     
  5 396595.0000000             -1.201088E-06     
  6 137575.0000000             -4.090037E-06     
  7  52366.8000000             -1.254629E-05     
  8  21454.9000000             -3.554102E-05     
  9   9316.0600000             -9.43816E-05      
 10   4235.4000000             -0.0002383648     
 11   1997.4400000             -0.0005737202     
 12    970.4300000             -0.001318746      
 13    483.2710000             -0.002849209      
 14    245.8060000             -0.005684235      
 15    127.3600000             -0.009991445      
 16     67.0788000             -0.01409713       
 17     35.8371000             -0.01116554       
 18     19.3713000              0.006912254      
 19     10.5571000              0.04558164       
 20      5.7724900              0.09219903       
 21      3.1454000              0.06237781       
 22      1.6924900             -0.07194592       
 23      0.8886490             -0.1917054        
 24      0.4710930             -0.2379872        
 25      0.2492860             -0.1129999        
 26      0.0999880              0.3424078        
 27      0.0463690              0.6263064        
S   27
  1      1.19495E+08            3.023751E-09     
  2      2.14992E+07            2.009343E-08     
  3      4.80703E+06            1.156659E-07     
  4      1.28440E+06            5.364214E-07     
  5 396595.0000000              2.066097E-06     
  6 137575.0000000              7.126727E-06     
  7  52366.8000000              2.151877E-05     
  8  21454.9000000              6.213603E-05     
  9   9316.0600000              0.0001612839     
 10   4235.4000000              0.0004183292     
 11   1997.4400000              0.0009766017     
 12    970.4300000              0.002324551      
 13    483.2710000              0.004827024      
 14    245.8060000              0.01009998       
 15    127.3600000              0.01673441       
 16     67.0788000              0.02581961       
 17     35.8371000              0.01659005       
 18     19.3713000             -0.005993844      
 19     10.5571000             -0.0926521        
 20      5.7724900             -0.1475540        
 21      3.1454000             -0.1531648        
 22      1.6924900              0.2278575        
 23      0.8886490              0.3441065        
 24      0.4710930              0.7482063        
 25      0.2492860             -0.7586006        
 26      0.0999880             -1.4928450        
 27      0.0463690              0.7089234        
S   27
  1      1.19495E+08           -4.699340E-09     
  2      2.14992E+07           -3.121033E-08     
  3      4.80703E+06           -1.797873E-07     
  4      1.28440E+06           -8.330969E-07     
  5 396595.0000000             -3.212062E-06     
  6 137575.0000000             -1.106577E-05     
  7  52366.8000000             -3.346404E-05     
  8  21454.9000000             -9.645132E-05     
  9   9316.0600000             -0.0002509128     
 10   4235.4000000             -0.0006492071     
 11   1997.4400000             -0.00152021       
 12    970.4300000             -0.003607668      
 13    483.2710000             -0.007524161      
 14    245.8060000             -0.01568944       
 15    127.3600000             -0.02620054       
 16     67.0788000             -0.04021946       
 17     35.8371000             -0.0266263        
 18     19.3713000              0.0103293        
 19     10.5571000              0.1480576        
 20      5.7724900              0.2660165        
 21      3.1454000              0.2494336        
 22      1.6924900             -0.5406974        
 23      0.8886490             -1.0455560        
 24      0.4710930             -0.1827419        
 25      0.2492860              2.7494060        
 26      0.0999880             -1.3299880        
 27      0.0463690             -1.6513890        
S   27
  1      1.19495E+08           -5.382706E-09     
  2      2.14992E+07           -3.464964E-08     
  3      4.80703E+06           -2.077081E-07     
  4      1.28440E+06           -9.176214E-07     
  5 396595.0000000             -3.749175E-06     
  6 137575.0000000             -1.202459E-05     
  7  52366.8000000             -3.967943E-05     
  8  21454.9000000             -0.000102818      
  9   9316.0600000             -0.0003033647     
 10   4235.4000000             -0.0006770787     
 11   1997.4400000             -0.001876278      
 12    970.4300000             -0.003671941      
 13    483.2710000             -0.009536033      
 14    245.8060000             -0.01530677       
 15    127.3600000             -0.03545668       
 16     67.0788000             -0.03294163       
 17     35.8371000             -0.05839314       
 18     19.3713000              0.06538662       
 19     10.5571000              0.06318978       
 20      5.7724900              0.5906996        
 21      3.1454000             -0.1332877        
 22      1.6924900             -0.3017064        
 23      0.8886490             -2.9699010        
 24      0.4710930              4.8140880        
 25      0.2492860             -0.8352144        
 26      0.0999880             -4.4018360        
 27      0.0463690              5.7299890        
S   27
  1      1.19495E+08            8.181715E-09     
  2      2.14992E+07            5.531212E-08     
  3      4.80703E+06            3.110133E-07     
  4      1.28440E+06            1.484627E-06     
  5 396595.0000000              5.51788E-06      
  6 137575.0000000              1.987947E-05     
  7  52366.8000000              5.688854E-05     
  8  21454.9000000              0.0001752133     
  9   9316.0600000              0.0004210802     
 10   4235.4000000              0.001193679      
 11   1997.4400000              0.002520603      
 12    970.4300000              0.006726648      
 13    483.2710000              0.01230813       
 14    245.8060000              0.03008461       
 15    127.3600000              0.0414379        
 16     67.0788000              0.08479558       
 17     35.8371000              0.02415501       
 18     19.3713000              0.02824664       
 19     10.5571000             -0.4174669        
 20      5.7724900             -0.5850258        
 21      3.1454000             -0.4454488        
 22      1.6924900              4.1273360        
 23      0.8886490             -2.3051760        
 24      0.4710930             -5.7106890        
 25      0.2492860              9.5485720        
 26      0.0999880             -8.5637150        
 27      0.0463690              6.1856110        
S   1
  1      0.0216060              1.0000000        
S   1
  1      4.3720000              1.0000000        
S   1
  1      1.1556000              1.0000000        
P   19
  1  55070.5000000              0.0000020        
  2  13741.7000000              0.0000210        
  3   4365.4000000              0.0001300        
  4   1642.2600000              0.0006120        
  5    694.0660000              0.0023970        
  6    317.7420000              0.0080730        
  7    153.8990000              0.0237260        
  8     77.7665000              0.0606200        
  9     40.6736000              0.1298550        
 10     21.9061000              0.2210980        
 11     12.0795000              0.2932320        
 12      6.7534900              0.2767500        
 13      3.7632100              0.1477940        
 14      2.0497300              0.0320240        
 15      1.0864500              0.0002890        
 16      0.5640870             -0.0014670        
 17      0.2810200             -0.0007670        
 18      0.1215440             -0.0000580        
 19      0.0534590             -0.0000110        
P   19
  1  55070.5000000             -0.0000010        
  2  13741.7000000             -0.0000070        
  3   4365.4000000             -0.0000420        
  4   1642.2600000             -0.0002010        
  5    694.0660000             -0.0007890        
  6    317.7420000             -0.0026690        
  7    153.8990000             -0.0079220        
  8     77.7665000             -0.0205980        
  9     40.6736000             -0.0453750        
 10     21.9061000             -0.0796320        
 11     12.0795000             -0.1106180        
 12      6.7534900             -0.1082040        
 13      3.7632100             -0.0009200        
 14      2.0497300              0.2175660        
 15      1.0864500              0.3921900        
 16      0.5640870              0.3639770        
 17      0.2810200              0.1499530        
 18      0.1215440              0.0151470        
 19      0.0534590              0.0005690        
P   18
  1  13741.7000000              0.0000020        
  2   4365.4000000              0.0000100        
  3   1642.2600000              0.0000490        
  4    694.0660000              0.0001930        
  5    317.7420000              0.0006490        
  6    153.8990000              0.0019420        
  7     77.7665000              0.0050220        
  8     40.6736000              0.0111750        
  9     21.9061000              0.0194730        
 10     12.0795000              0.0276470        
 11      6.7534900              0.0264660        
 12      3.7632100             -0.0014600        
 13      2.0497300             -0.0649950        
 14      1.0864500             -0.1156050        
 15      0.5640870             -0.1382000        
 16      0.2810200              0.0072810        
 17      0.1215440              0.3621410        
 18      0.0534590              0.5420120        
P   18
  1  13741.7000000              0.0000020        
  2   4365.4000000              0.0000120        
  3   1642.2600000              0.0000590        
  4    694.0660000              0.0002320        
  5    317.7420000              0.0007880        
  6    153.8990000              0.0023300        
  7     77.7665000              0.0060940        
  8     40.6736000              0.0133760        
  9     21.9061000              0.0237010        
 10     12.0795000              0.0327890        
 11      6.7534900              0.0329090        
 12      3.7632100             -0.0022310        
 13      2.0497300             -0.0736110        
 14      1.0864500             -0.1369540        
 15      0.5640870             -0.1677060        
 16      0.2810200             -0.0526860        
 17      0.1215440              0.5744330        
 18      0.0534590              0.5236500        
P   18
  1  13741.7000000              0.0000040        
  2   4365.4000000              0.0000270        
  3   1642.2600000              0.0001150        
  4    694.0660000              0.0004920        
  5    317.7420000              0.0015270        
  6    153.8990000              0.0049360        
  7     77.7665000              0.0117470        
  8     40.6736000              0.0286030        
  9     21.9061000              0.0443600        
 10     12.0795000              0.0761920        
 11      6.7534900              0.0576060        
 12      3.7632100              0.0239870        
 13      2.0497300             -0.2155680        
 14      1.0864500             -0.3753780        
 15      0.5640870             -0.4369340        
 16      0.2810200              1.2224720        
 17      0.1215440              0.4294290        
 18      0.0534590             -0.9345890        
P   18
  1  13741.7000000             -0.0000060        
  2   4365.4000000             -0.0000240        
  3   1642.2600000             -0.0001730        
  4    694.0660000             -0.0004550        
  5    317.7420000             -0.0022750        
  6    153.8990000             -0.0045430        
  7     77.7665000             -0.0177420        
  8     40.6736000             -0.0242710        
  9     21.9061000             -0.0756110        
 10     12.0795000             -0.0448790        
 11      6.7534900             -0.1899630        
 12      3.7632100              0.1273510        
 13      2.0497300              0.1161170        
 14      1.0864500              1.3486980        
 15      0.5640870             -1.5123110        
 16      0.2810200             -0.9436110        
 17      0.1215440              2.3074500        
 18      0.0534590             -1.2172370        
P   19
  1  55070.5000000             -0.0000010        
  2  13741.7000000             -0.0000070        
  3   4365.4000000             -0.0000430        
  4   1642.2600000             -0.0002170        
  5    694.0660000             -0.0008070        
  6    317.7420000             -0.0028870        
  7    153.8990000             -0.0081610        
  8     77.7665000             -0.0227130        
  9     40.6736000             -0.0473960        
 10     21.9061000             -0.0896800        
 11     12.0795000             -0.1077940        
 12      6.7534900             -0.1913740        
 13      3.7632100              0.0367240        
 14      2.0497300              1.2010160        
 15      1.0864500              0.3399550        
 16      0.5640870             -3.8022890        
 17      0.2810200              4.4488760        
 18      0.1215440             -2.5130960        
 19      0.0534590              0.4021440        
P   1
  1      0.0232150              1.0000000        
P   1
  1      5.0948000              1.0000000        
P   1
  1      1.2349000              1.0000000        
D   11
  1    205.6060000              0.0002380        
  2     61.0227000              0.0021670        
  3     23.3630000              0.0108490        
  4      9.9634600              0.0358810        
  5      4.4894500              0.0934910        
  6      2.1179500              0.1810760        
  7      1.0120180              0.2575930        
  8      0.4810450              0.2918550        
  9      0.2264880              0.2690060        
 10      0.1050570              0.1881740        
 11      0.0476820              0.0732430        
D   11
  1    205.6060000             -0.0002430        
  2     61.0227000             -0.0022140        
  3     23.3630000             -0.0111070        
  4      9.9634600             -0.0369700        
  5      4.4894500             -0.0978150        
  6      2.1179500             -0.1845670        
  7      1.0120180             -0.2472790        
  8      0.4810450             -0.2053770        
  9      0.2264880              0.1036720        
 10      0.1050570              0.4618980        
 11      0.0476820              0.3834000        
D   11
  1    205.6060000             -0.0003220        
  2     61.0227000             -0.0028760        
  3     23.3630000             -0.0148180        
  4      9.9634600             -0.0484380        
  5      4.4894500             -0.1307580        
  6      2.1179500             -0.2428420        
  7      1.0120180             -0.2844310        
  8      0.4810450              0.1037260        
  9      0.2264880              0.7430280        
 10      0.1050570              0.0953370        
 11      0.0476820             -0.6651170        
D   11
  1    205.6060000             -0.0004530        
  2     61.0227000             -0.0037960        
  3     23.3630000             -0.0207730        
  4      9.9634600             -0.0654460        
  5      4.4894500             -0.1943420        
  6      2.1179500             -0.3147140        
  7      1.0120180             -0.2516280        
  8      0.4810450              1.0853150        
  9      0.2264880             -0.0129180        
 10      0.1050570             -1.2437830        
 11      0.0476820              0.7723990        
D   11
  1    205.6060000             -0.0005240        
  2     61.0227000             -0.0067930        
  3     23.3630000             -0.0263190        
  4      9.9634600             -0.1219320        
  5      4.4894500             -0.2498200        
  6      2.1179500             -0.6181690        
  7      1.0120180              0.9989180        
  8      0.4810450              0.5962450        
  9      0.2264880             -2.1382430        
 10      0.1050570              1.9730820        
 11      0.0476820             -0.6527370        
D   1
  1      0.0206600              1.0000000        
D   1
  1      2.6613000              1.0000000        
D   1
  1      1.4280000              1.0000000        
F   1
  1      3.6333000              1.0000000        
F   1
  1      1.5293000              1.0000000        
F   1
  1      0.6437000              1.0000000        
F   1
  1      0.2709000              1.0000000        
F   1
  1      0.0820000              1.0000000        
G   1
  1      3.1815000              1.0000000        
G   1
  1      1.3857000              1.0000000        
G   1
  1      0.6036000              1.0000000        
G   1
  1      0.1717000              1.0000000        
H   1
  1      2.8788000              1.0000000        
H   1
  1      1.1532000              1.0000000        
H   1
  1      0.3308000              1.0000000        
I   1
  1      2.3601000              1.0000000        
I   1
  1      0.5720000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: Ti
data:
TITANIUM
S   27
  1      1.22647E+08            7.095361E-08     
  2      2.19562E+07            4.715986E-07     
  3      4.90233E+06            2.73436E-06      
  4      1.31060E+06            1.254715E-05     
  5 405228.0000000              4.87474E-05      
  6 140757.0000000              0.0001656213     
  7  53625.1000000              0.000507645      
  8  21976.2000000              0.001435019      
  9   9539.6000000              0.003802412      
 10   4334.3700000              0.009523779      
 11   2042.8900000              0.02256875       
 12    992.3080000              0.05005125       
 13    494.4460000              0.1012414        
 14    251.9070000              0.1777644        
 15    130.9050000              0.2479159        
 16     69.2368000              0.2326747        
 17     37.1847000              0.1178873        
 18     20.2157000              0.05105946       
 19     11.0765000              0.0930772        
 20      6.0786700              0.1086846        
 21      3.3127700              0.04564404       
 22      1.7725000              0.005168047      
 23      0.9173780              0.0003233996     
 24      0.4692830             -4.994148E-05     
 25      0.2192670              1.32042E-05      
 26      0.1058110             -2.323768E-07     
 27      0.0484430              1.693377E-05     
S   27
  1      1.22647E+08           -4.075872E-08     
  2      2.19562E+07           -2.709226E-07     
  3      4.90233E+06           -1.570715E-06     
  4      1.31060E+06           -7.208331E-06     
  5 405228.0000000             -2.800379E-05     
  6 140757.0000000             -9.517165E-05     
  7  53625.1000000             -0.000291772      
  8  21976.2000000             -0.0008256845     
  9   9539.6000000             -0.002191592      
 10   4334.3700000             -0.005513608      
 11   2042.8900000             -0.01317331       
 12    992.3080000             -0.02972775       
 13    494.4460000             -0.06213528       
 14    251.9070000             -0.1164183        
 15    130.9050000             -0.1841156        
 16     69.2368000             -0.2185094        
 17     37.1847000             -0.1380868        
 18     20.2157000              0.08418941       
 19     11.0765000              0.3811652        
 20      6.0786700              0.4556996        
 21      3.3127700              0.1917966        
 22      1.7725000              0.02151962       
 23      0.9173780              0.0001959175     
 24      0.4692830             -0.0008089156     
 25      0.2192670             -5.422205E-05     
 26      0.1058110              1.652837E-05     
 27      0.0484430              6.140255E-05     
S   27
  1      1.22647E+08            8.126533E-09     
  2      2.19562E+07            5.402507E-08     
  3      4.90233E+06            3.131603E-07     
  4      1.31060E+06            1.437508E-06     
  5 405228.0000000              5.583328E-06     
  6 140757.0000000              1.898417E-05     
  7  53625.1000000              5.819596E-05     
  8  21976.2000000              0.0001649019     
  9   9539.6000000              0.0004381911     
 10   4334.3700000              0.001107231      
 11   2042.8900000              0.002663108      
 12    992.3080000              0.006103966      
 13    494.4460000              0.01310044       
 14    251.9070000              0.02583473       
 15    130.9050000              0.04449334       
 16     69.2368000              0.06033054       
 17     37.1847000              0.04260364       
 18     20.2157000             -0.04039406       
 19     11.0765000             -0.2075689        
 20      6.0786700             -0.3654648        
 21      3.3127700             -0.1936936        
 22      1.7725000              0.2988342        
 23      0.9173780              0.6067712        
 24      0.4692830              0.3552150        
 25      0.2192670              0.04285188       
 26      0.1058110             -0.000483546      
 27      0.0484430              0.002744033      
S   27
  1      1.22647E+08           -1.917924E-09     
  2      2.19562E+07           -1.275194E-08     
  3      4.90233E+06           -7.390566E-08     
  4      1.31060E+06           -3.393166E-07     
  5 405228.0000000             -1.317608E-06     
  6 140757.0000000             -4.481371E-06     
  7  53625.1000000             -1.373284E-05     
  8  21976.2000000             -3.892998E-05     
  9   9539.6000000             -0.0001033977     
 10   4334.3700000             -0.0002614367     
 11   2042.8900000             -0.0006284415     
 12    992.3080000             -0.001441853      
 13    494.4460000             -0.003093015      
 14    251.9070000             -0.006111397      
 15    130.9050000             -0.01052833       
 16     69.2368000             -0.01435524       
 17     37.1847000             -0.01013538       
 18     20.2157000              0.009606909      
 19     11.0765000              0.05144379       
 20      6.0786700              0.09453862       
 21      3.3127700              0.05074349       
 22      1.7725000             -0.09206241       
 23      0.9173780             -0.2088530        
 24      0.4692830             -0.2397326        
 25      0.2192670             -0.06020934       
 26      0.1058110              0.3785445        
 27      0.0484430              0.6064633        
S   27
  1      1.22647E+08            3.549931E-09     
  2      2.19562E+07            2.360021E-08     
  3      4.90233E+06            1.36798E-07      
  4      1.31060E+06            6.279605E-07     
  5 405228.0000000              2.438963E-06     
  6 140757.0000000              8.293127E-06     
  7  53625.1000000              2.542185E-05     
  8  21976.2000000              7.203924E-05     
  9   9539.6000000              0.0001914264     
 10   4334.3700000              0.0004837789     
 11   2042.8900000              0.001163735      
 12    992.3080000              0.002668623      
 13    494.4460000              0.005731308      
 14    251.9070000              0.0113213        
 15    130.9050000              0.01955315       
 16     69.2368000              0.02667333       
 17     37.1847000              0.01900155       
 18     20.2157000             -0.01799341       
 19     11.0765000             -0.09813293       
 20      6.0786700             -0.1886658        
 21      3.3127700             -0.09633798       
 22      1.7725000              0.2275436        
 23      0.9173780              0.5716640        
 24      0.4692830              0.3842511        
 25      0.2192670             -0.9402894        
 26      0.1058110             -1.1052390        
 27      0.0484430              0.7263152        
S   27
  1      1.22647E+08           -5.483292E-09     
  2      2.19562E+07           -3.632168E-08     
  3      4.90233E+06           -2.115133E-07     
  4      1.31060E+06           -9.655732E-07     
  5 405228.0000000             -3.775667E-06     
  6 140757.0000000             -1.273208E-05     
  7  53625.1000000             -3.942849E-05     
  8  21976.2000000             -0.0001103639     
  9   9539.6000000             -0.0002976        
 10   4334.3700000             -0.0007394247     
 11   2042.8900000             -0.001814232      
 12    992.3080000             -0.004069364      
 13    494.4460000             -0.008975097      
 14    251.9070000             -0.01720642       
 15    130.9050000             -0.03100851       
 16     69.2368000             -0.03994524       
 17     37.1847000             -0.03317775       
 18     20.2157000              0.0350855        
 19     11.0765000              0.1472194        
 20      6.0786700              0.3566400        
 21      3.3127700              0.1090647        
 22      1.7725000             -0.5756267        
 23      0.9173780             -1.4038450        
 24      0.4692830              1.2015530        
 25      0.2192670              2.1637410        
 26      0.1058110             -2.2383990        
 27      0.0484430             -0.8108372        
S   27
  1      1.22647E+08           -6.513149E-09     
  2      2.19562E+07           -4.297168E-08     
  3      4.90233E+06           -2.514831E-07     
  4      1.31060E+06           -1.141345E-06     
  5 405228.0000000             -4.494753E-06     
  6 140757.0000000             -1.502517E-05     
  7  53625.1000000             -4.703008E-05     
  8  21976.2000000             -0.0001299433     
  9   9539.6000000             -0.0003558767     
 10   4334.3700000             -0.0008684153     
 11   2042.8900000             -0.00217575       
 12    992.3080000             -0.004767576      
 13    494.4460000             -0.01081297       
 14    251.9070000             -0.02009361       
 15    130.9050000             -0.03788017       
 16     69.2368000             -0.04603327       
 17     37.1847000             -0.04444843       
 18     20.2157000              0.04721242       
 19     11.0765000              0.1834186        
 20      6.0786700              0.5520638        
 21      3.3127700             -0.04585806       
 22      1.7725000             -1.2472690        
 23      0.9173780             -1.4783690        
 24      0.4692830              4.8207520        
 25      0.2192670             -3.0078810        
 26      0.1058110             -1.8911150        
 27      0.0484430              4.3764350        
S   27
  1      1.22647E+08           -8.931375E-09     
  2      2.19562E+07           -6.25768E-08      
  3      4.90233E+06           -3.389705E-07     
  4      1.31060E+06           -1.686299E-06     
  5 405228.0000000             -5.932742E-06     
  6 140757.0000000             -2.274958E-05     
  7  53625.1000000             -6.006257E-05     
  8  21976.2000000             -0.0002033896     
  9   9539.6000000             -0.0004358911     
 10   4334.3700000             -0.001410248      
 11   2042.8900000             -0.00254425       
 12    992.3080000             -0.008077296      
 13    494.4460000             -0.01186207       
 14    251.9070000             -0.03676473       
 15    130.9050000             -0.03464619       
 16     69.2368000             -0.1101500        
 17     37.1847000              0.02928617       
 18     20.2157000             -0.1149519        
 19     11.0765000              0.6808841        
 20      6.0786700              0.3239576        
 21      3.3127700              0.5267715        
 22      1.7725000             -5.3925940        
 23      0.9173780              6.7665820        
 24      0.4692830             -1.1926540        
 25      0.2192670             -5.8409860        
 26      0.1058110              8.5792050        
 27      0.0484430             -6.4382430        
S   1
  1      0.0225350              1.0000000        
S   1
  1      4.2382000              1.0000000        
S   1
  1      1.2505000              1.0000000        
P   19
  1  59284.9000000              0.0000030        
  2  14323.6000000              0.0000230        
  3   4537.2200000              0.0001440        
  4   1726.5400000              0.0006600        
  5    741.0750000              0.0025090        
  6    343.8070000              0.0082940        
  7    167.8840000              0.0242470        
  8     85.0394000              0.0622310        
  9     44.3829000              0.1342200        
 10     23.7928000              0.2290500        
 11     13.0536000              0.3003980        
 12      7.2687200              0.2722610        
 13      4.0380500              0.1350820        
 14      2.1929400              0.0260290        
 15      1.1616200             -0.0003040        
 16      0.6032500             -0.0014340        
 17      0.3001740             -0.0006540        
 18      0.1302640             -0.0000400        
 19      0.0572980             -0.0000100        
P   19
  1  59284.9000000             -0.0000010        
  2  14323.6000000             -0.0000080        
  3   4537.2200000             -0.0000480        
  4   1726.5400000             -0.0002210        
  5    741.0750000             -0.0008440        
  6    343.8070000             -0.0028020        
  7    167.8840000             -0.0082780        
  8     85.0394000             -0.0216350        
  9     44.3829000             -0.0480470        
 10     23.7928000             -0.0846650        
 11     13.0536000             -0.1167480        
 12      7.2687200             -0.1071290        
 13      4.0380500              0.0190880        
 14      2.1929400              0.2461940        
 15      1.1616200              0.4013780        
 16      0.6032500              0.3415650        
 17      0.3001740              0.1268890        
 18      0.1302640              0.0113200        
 19      0.0572980              0.0006740        
P   18
  1  14323.6000000              0.0000020        
  2   4537.2200000              0.0000120        
  3   1726.5400000              0.0000530        
  4    741.0750000              0.0002030        
  5    343.8070000              0.0006700        
  6    167.8840000              0.0019960        
  7     85.0394000              0.0051890        
  8     44.3829000              0.0116400        
  9     23.7928000              0.0203750        
 10     13.0536000              0.0287140        
 11      7.2687200              0.0257260        
 12      4.0380500             -0.0066880        
 13      2.1929400             -0.0719850        
 14      1.1616200             -0.1184150        
 15      0.6032500             -0.1300000        
 16      0.3001740              0.0307110        
 17      0.1302640              0.3791430        
 18      0.0572980              0.5276150        
P   18
  1  14323.6000000              0.0000020        
  2   4537.2200000              0.0000140        
  3   1726.5400000              0.0000660        
  4    741.0750000              0.0002520        
  5    343.8070000              0.0008330        
  6    167.8840000              0.0024740        
  7     85.0394000              0.0064430        
  8     44.3829000              0.0144110        
  9     23.7928000              0.0253150        
 10     13.0536000              0.0354780        
 11      7.2687200              0.0321850        
 12      4.0380500             -0.0077320        
 13      2.1929400             -0.0869160        
 14      1.1616200             -0.1425800        
 15      0.6032500             -0.1704350        
 16      0.3001740              0.0067360        
 17      0.1302640              0.5966850        
 18      0.0572980              0.4753380        
P   19
  1  59284.9000000              0.0000010        
  2  14323.6000000              0.0000040        
  3   4537.2200000              0.0000300        
  4   1726.5400000              0.0001260        
  5    741.0750000              0.0005190        
  6    343.8070000              0.0016020        
  7    167.8840000              0.0050910        
  8     85.0394000              0.0123720        
  9     44.3829000              0.0298140        
 10     23.7928000              0.0477590        
 11     13.0536000              0.0782150        
 12      7.2687200              0.0582600        
 13      4.0380500              0.0051280        
 14      2.1929400             -0.2393170        
 15      1.1616200             -0.3989020        
 16      0.6032500             -0.3113740        
 17      0.3001740              1.2502300        
 18      0.1302640              0.2790480        
 19      0.0572980             -0.8988870        
P   19
  1  59284.9000000             -0.0000010        
  2  14323.6000000             -0.0000070        
  3   4537.2200000             -0.0000300        
  4   1726.5400000             -0.0001900        
  5    741.0750000             -0.0005300        
  6    343.8070000             -0.0023950        
  7    167.8840000             -0.0052020        
  8     85.0394000             -0.0185070        
  9     44.3829000             -0.0291190        
 10     23.7928000             -0.0778450        
 11     13.0536000             -0.0607780        
 12      7.2687200             -0.1826750        
 13      4.0380500              0.1166390        
 14      2.1929400              0.2993610        
 15      1.1616200              1.2320890        
 16      0.6032500             -1.8942480        
 17      0.3001740             -0.3673190        
 18      0.1302640              2.0107700        
 19      0.0572980             -1.1868670        
P   19
  1  59284.9000000             -0.0000010        
  2  14323.6000000             -0.0000080        
  3   4537.2200000             -0.0000510        
  4   1726.5400000             -0.0002160        
  5    741.0750000             -0.0008980        
  6    343.8070000             -0.0027390        
  7    167.8840000             -0.0088510        
  8     85.0394000             -0.0213880        
  9     44.3829000             -0.0525740        
 10     23.7928000             -0.0825050        
 11     13.0536000             -0.1344340        
 12      7.2687200             -0.1828100        
 13      4.0380500              0.0962330        
 14      2.1929400              1.4455690        
 15      1.1616200             -0.5030230        
 16      0.6032500             -2.9722360        
 17      0.3001740              4.2730430        
 18      0.1302640             -2.8303710        
 19      0.0572980              0.7500080        
P   1
  1      0.0249520              1.0000000        
P   1
  1      5.7716000              1.0000000        
P   1
  1      1.6512000              1.0000000        
D   11
  1    249.3560000              0.0002310        
  2     74.7483000              0.0020800        
  3     28.9399000              0.0105420        
  4     12.5279000              0.0353670        
  5      5.7343100              0.0926070        
  6      2.7453100              0.1831320        
  7      1.3321200              0.2650160        
  8      0.6410880              0.3000210        
  9      0.3027810              0.2673900        
 10      0.1390530              0.1713110        
 11      0.0620290              0.0589290        
D   11
  1    249.3560000             -0.0002340        
  2     74.7483000             -0.0021150        
  3     28.9399000             -0.0107420        
  4     12.5279000             -0.0363340        
  5      5.7343100             -0.0971000        
  6      2.7453100             -0.1877290        
  7      1.3321200             -0.2464470        
  8      0.6410880             -0.1829140        
  9      0.3027810              0.1364430        
 10      0.1390530              0.4735860        
 11      0.0620290              0.3669010        
D   11
  1    249.3560000             -0.0003770        
  2     74.7483000             -0.0033820        
  3     28.9399000             -0.0174880        
  4     12.5279000             -0.0595610        
  5      5.7343100             -0.1639910        
  6      2.7453100             -0.2958230        
  7      1.3321200             -0.2674980        
  8      0.6410880              0.2425250        
  9      0.3027810              0.7002880        
 10      0.1390530             -0.0562280        
 11      0.0620290             -0.5893560        
D   11
  1    249.3560000             -0.0004520        
  2     74.7483000             -0.0038430        
  3     28.9399000             -0.0209800        
  4     12.5279000             -0.0691410        
  5      5.7343100             -0.2118930        
  6      2.7453100             -0.3288390        
  7      1.3321200             -0.0835100        
  8      0.6410880              1.0396670        
  9      0.3027810             -0.2452340        
 10      0.1390530             -1.0656140        
 11      0.0620290              0.7625840        
D   11
  1    249.3560000             -0.0005630        
  2     74.7483000             -0.0065570        
  3     28.9399000             -0.0280350        
  4     12.5279000             -0.1243040        
  5      5.7343100             -0.2980530        
  6      2.7453100             -0.5085580        
  7      1.3321200              1.0461210        
  8      0.6410880              0.3615210        
  9      0.3027810             -1.8823220        
 10      0.1390530              1.7474600        
 11      0.0620290             -0.4512010        
D   1
  1      0.02643956             1.0000000        
D   1
  1      3.4503000              1.0000000        
D   1
  1      1.9447000              1.0000000        
F   1
  1      5.1180000              1.0000000        
F   1
  1      2.2074000              1.0000000        
F   1
  1      0.9521000              1.0000000        
F   1
  1      0.4106000              1.0000000        
F   1
  1      0.1295000              1.0000000        
G   1
  1      4.0075000              1.0000000        
G   1
  1      1.8242000              1.0000000        
G   1
  1      0.8303000              1.0000000        
G   1
  1      0.2569000              1.0000000        
H   1
  1      3.6212000              1.0000000        
H   1
  1      1.5512000              1.0000000        
H   1
  1      0.5103000              1.0000000        
I   1
  1      3.1821000              1.0000000        
I   1
  1      1.0105000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: V
data:
VANADIUM
S   27
  1      1.28349E+08            7.559082E-08     
  2      2.29044E+07            5.044461E-07     
  3      5.10777E+06            2.926152E-06     
  4      1.36528E+06            1.342415E-05     
  5 422228.0000000              5.213143E-05     
  6 146685.0000000              0.0001771205     
  7  55872.3000000              0.0005432404     
  8  22881.3000000              0.001537734      
  9   9920.4500000              0.004081932      
 10   4499.9200000              0.01024296       
 11   2116.7500000              0.02429719       
 12   1026.0600000              0.05382741       
 13    510.2570000              0.1083046        
 14    259.5320000              0.1877510        
 15    134.7090000              0.2548794        
 16     71.2104000              0.2275392        
 17     38.2496000              0.1075294        
 18     20.8102000              0.05099967       
 19     11.4158000              0.09479662       
 20      6.2730200              0.09804244       
 21      3.4217700              0.03562689       
 22      1.8304400              0.003443702      
 23      0.9452350              0.0002031152     
 24      0.4759280             -4.464829E-05     
 25      0.1863810              6.908941E-06     
 26      0.1067680              7.077376E-06     
 27      0.0499790              1.99325E-05      
S   27
  1      1.28349E+08           -4.233311E-08     
  2      2.29044E+07           -2.825169E-07     
  3      5.10777E+06           -1.638725E-06     
  4      1.36528E+06           -7.518519E-06     
  5 422228.0000000             -2.919695E-05     
  6 146685.0000000             -9.922464E-05     
  7  55872.3000000             -0.0003044176     
  8  22881.3000000             -0.0008626493     
  9   9920.4500000             -0.002294364      
 10   4499.9200000             -0.005784361      
 11   2116.7500000             -0.01384521       
 12   1026.0600000             -0.03125257       
 13    510.2570000             -0.06517593       
 14    259.5320000             -0.1212452        
 15    134.7090000             -0.1887922        
 16     71.2104000             -0.2160891        
 17     38.2496000             -0.1207730        
 18     20.8102000              0.1189207        
 19     11.4158000              0.4145044        
 20      6.2730200              0.4365960        
 21      3.4217700              0.1587686        
 22      1.8304400              0.01503861       
 23      0.9452350             -0.000313797      
 24      0.4759280             -0.0007231998     
 25      0.1863810             -5.19245E-05      
 26      0.1067680              6.46642E-05      
 27      0.0499790              7.544843E-05     
S   27
  1      1.28349E+08            8.764631E-09     
  2      2.29044E+07            5.850453E-08     
  3      5.10777E+06            3.392632E-07     
  4      1.36528E+06            1.557075E-06     
  5 422228.0000000              6.044595E-06     
  6 146685.0000000              2.055506E-05     
  7  55872.3000000              6.304706E-05     
  8  22881.3000000              0.0001789327     
  9   9920.4500000              0.0004763534     
 10   4499.9200000              0.001206681      
 11   2116.7500000              0.00290738       
 12   1026.0600000              0.006671537      
 13    510.2570000              0.01429445       
 14    259.5320000              0.02805248       
 15    134.7090000              0.04764851       
 16     71.2104000              0.0623929        
 17     38.2496000              0.0381530        
 18     20.8102000             -0.05632949       
 19     11.4158000             -0.2394515        
 20      6.2730200             -0.3730611        
 21      3.4217700             -0.1378359        
 22      1.8304400              0.3654197        
 23      0.9452350              0.6074602        
 24      0.4759280              0.3015966        
 25      0.1863810              0.02613175       
 26      0.1067680             -0.004555459      
 27      0.0499790              0.003357216      
S   27
  1      1.28349E+08           -2.028614E-09     
  2      2.29044E+07           -1.354229E-08     
  3      5.10777E+06           -7.852223E-08     
  4      1.36528E+06           -3.604305E-07     
  5 422228.0000000             -1.398979E-06     
  6 146685.0000000             -4.758252E-06     
  7  55872.3000000             -1.459127E-05     
  8  22881.3000000             -4.142355E-05     
  9   9920.4500000             -0.0001102431     
 10   4499.9200000             -0.0002793901     
 11   2116.7500000             -0.0006729388     
 12   1026.0600000             -0.001545358      
 13    510.2570000             -0.003310669      
 14    259.5320000             -0.006508065      
 15    134.7090000             -0.01106511       
 16     71.2104000             -0.01456548       
 17     38.2496000             -0.008920511      
 18     20.8102000              0.01323718       
 19     11.4158000              0.05853341       
 20      6.2730200              0.09535172       
 21      3.4217700              0.03433249       
 22      1.8304400             -0.1099505        
 23      0.9452350             -0.2173991        
 24      0.4759280             -0.2237757        
 25      0.1863810             -0.01020157       
 26      0.1067680              0.4012464        
 27      0.0499790              0.5727820        
S   27
  1      1.28349E+08           -3.919381E-09     
  2      2.29044E+07           -2.603331E-08     
  3      5.10777E+06           -1.519192E-07     
  4      1.36528E+06           -6.920024E-07     
  5 422228.0000000             -2.711224E-06     
  6 146685.0000000             -9.115965E-06     
  7  55872.3000000             -2.835051E-05     
  8  22881.3000000             -7.912836E-05     
  9   9920.4500000             -0.0002148784     
 10   4499.9200000             -0.000531965      
 11   2116.7500000             -0.001316357      
 12   1026.0600000             -0.002931813      
 13    510.2570000             -0.006511894      
 14    259.5320000             -0.01226756       
 15    134.7090000             -0.02210677       
 16     71.2104000             -0.02664568       
 17     38.2496000             -0.02085328       
 18     20.8102000              0.03285405       
 19     11.4158000              0.1037039        
 20      6.2730200              0.2240209        
 21      3.4217700              0.02243918       
 22      1.8304400             -0.2269588        
 23      0.9452350             -0.7256302        
 24      0.4759280             -0.02136386       
 25      0.1863810              1.2267190        
 26      0.1067680              0.5355637        
 27      0.0499790             -0.6820891        
S   27
  1      1.28349E+08           -6.06916E-09      
  2      2.29044E+07           -4.016055E-08     
  3      5.10777E+06           -2.354898E-07     
  4      1.36528E+06           -1.066503E-06     
  5 422228.0000000             -4.207968E-06     
  6 146685.0000000             -1.402663E-05     
  7  55872.3000000             -4.408568E-05     
  8  22881.3000000             -0.0001214852     
  9   9920.4500000             -0.0003349349     
 10   4499.9200000             -0.0008147638     
 11   2116.7500000             -0.002057575      
 12   1026.0600000             -0.004479489      
 13    510.2570000             -0.0102264        
 14    259.5320000             -0.01867514       
 15    134.7090000             -0.03518784       
 16     71.2104000             -0.03981114       
 17     38.2496000             -0.03673509       
 18     20.8102000              0.05969102       
 19     11.4158000              0.1588361        
 20      6.2730200              0.4222280        
 21      3.4217700             -0.03835624       
 22      1.8304400             -0.6567155        
 23      0.9452350             -1.4574620        
 24      0.4759280              2.0698680        
 25      0.1863810              1.6542810        
 26      0.1067680             -2.8048020        
 27      0.0499790             -0.1989010        
S   27
  1      1.28349E+08           -7.37951E-09      
  2      2.29044E+07           -4.984396E-08     
  3      5.10777E+06           -2.846693E-07     
  4      1.36528E+06           -1.330646E-06     
  5 422228.0000000             -5.051098E-06     
  6 146685.0000000             -1.765499E-05     
  7  55872.3000000             -5.23595E-05      
  8  22881.3000000             -0.0001547542     
  9   9920.4500000             -0.0003926928     
 10   4499.9200000             -0.001052087      
 11   2116.7500000             -0.002379149      
 12   1026.0600000             -0.005879989      
 13    510.2570000             -0.01160458       
 14    259.5320000             -0.02534133       
 15    134.7090000             -0.03801562       
 16     71.2104000             -0.06218123       
 17     38.2496000             -0.01933881       
 18     20.8102000              0.01617214       
 19     11.4158000              0.3477025        
 20      6.2730200              0.4361287        
 21      3.4217700              0.003649234      
 22      1.8304400             -2.0758320        
 23      0.9452350              0.2889184        
 24      0.4759280              3.5216890        
 25      0.1863810             -4.7346100        
 26      0.1067680              1.2067910        
 27      0.0499790              2.9598040        
S   27
  1      1.28349E+08           -9.582444E-09     
  2      2.29044E+07           -6.716611E-08     
  3      5.10777E+06           -3.657711E-07     
  4      1.36528E+06           -1.808765E-06     
  5 422228.0000000             -6.406617E-06     
  6 146685.0000000             -2.43535E-05      
  7  55872.3000000             -6.507095E-05     
  8  22881.3000000             -0.0002176891     
  9   9920.4500000             -0.0004756448     
 10   4499.9200000             -0.001511976      
 11   2116.7500000             -0.002801195      
 12   1026.0600000             -0.008666197      
 13    510.2570000             -0.01312669       
 14    259.5320000             -0.03917805       
 15    134.7090000             -0.03801547       
 16     71.2104000             -0.1132696        
 17     38.2496000              0.03595954       
 18     20.8102000             -0.09739948       
 19     11.4158000              0.7821952        
 20      6.2730200              0.3538718        
 21      3.4217700             -0.1355217        
 22      1.8304400             -5.1073220        
 23      0.9452350              8.6829500        
 24      0.4759280             -5.2129400        
 25      0.1863810             -2.3726520        
 26      0.1067680              7.1624990        
 27      0.0499790             -6.2293730        
S   1
  1      0.0235010              1.0000000        
S   1
  1      4.6695000              1.0000000        
S   1
  1      1.5040000              1.0000000        
P   19
  1  67602.1000000              0.0000020        
  2  16330.1000000              0.0000220        
  3   5149.5900000              0.0001380        
  4   1950.0300000              0.0006370        
  5    834.4630000              0.0024300        
  6    386.9900000              0.0080290        
  7    189.3720000              0.0234220        
  8     96.2845000              0.0600350        
  9     50.4640000              0.1300820        
 10     27.1483000              0.2246520        
 11     14.9256000              0.2994840        
 12      8.3161700              0.2766330        
 13      4.6208600              0.1402270        
 14      2.5113800              0.0278520        
 15      1.3309100             -0.0001740        
 16      0.6904150             -0.0014710        
 17      0.3432070             -0.0006800        
 18      0.1458960             -0.0000420        
 19      0.0629710             -0.0000080        
P   19
  1  67602.1000000             -0.0000010        
  2  16330.1000000             -0.0000080        
  3   5149.5900000             -0.0000470        
  4   1950.0300000             -0.0002170        
  5    834.4630000             -0.0008310        
  6    386.9900000             -0.0027580        
  7    189.3720000             -0.0081310        
  8     96.2845000             -0.0212250        
  9     50.4640000             -0.0473580        
 10     27.1483000             -0.0845440        
 11     14.9256000             -0.1184370        
 12      8.3161700             -0.1107500        
 13      4.6208600              0.0159240        
 14      2.5113800              0.2455750        
 15      1.3309100              0.4018980        
 16      0.6904150              0.3419350        
 17      0.3432070              0.1291400        
 18      0.1458960              0.0117690        
 19      0.0629710              0.0003810        
P   18
  1  16330.1000000              0.0000020        
  2   5149.5900000              0.0000110        
  3   1950.0300000              0.0000520        
  4    834.4630000              0.0002010        
  5    386.9900000              0.0006630        
  6    189.3720000              0.0019730        
  7     96.2845000              0.0051160        
  8     50.4640000              0.0115520        
  9     27.1483000              0.0204550        
 10     14.9256000              0.0293490        
 11      8.3161700              0.0266940        
 12      4.6208600             -0.0060590        
 13      2.5113800             -0.0735450        
 14      1.3309100             -0.1194360        
 15      0.6904150             -0.1247830        
 16      0.3432070              0.0366050        
 17      0.1458960              0.3728900        
 18      0.0629710              0.5246490        
P   18
  1  16330.1000000              0.0000020        
  2   5149.5900000              0.0000140        
  3   1950.0300000              0.0000650        
  4    834.4630000              0.0002490        
  5    386.9900000              0.0008230        
  6    189.3720000              0.0024380        
  7     96.2845000              0.0063420        
  8     50.4640000              0.0142490        
  9     27.1483000              0.0253700        
 10     14.9256000              0.0361120        
 11      8.3161700              0.0334620        
 12      4.6208600             -0.0068260        
 13      2.5113800             -0.0874620        
 14      1.3309100             -0.1451170        
 15      0.6904150             -0.1669600        
 16      0.3432070              0.0161970        
 17      0.1458960              0.5946810        
 18      0.0629710              0.4728630        
P   19
  1  67602.1000000              0.0000010        
  2  16330.1000000              0.0000040        
  3   5149.5900000              0.0000300        
  4   1950.0300000              0.0001270        
  5    834.4630000              0.0005290        
  6    386.9900000              0.0016100        
  7    189.3720000              0.0051810        
  8     96.2845000              0.0123810        
  9     50.4640000              0.0304960        
 10     27.1483000              0.0485520        
 11     14.9256000              0.0824320        
 12      8.3161700              0.0603700        
 13      4.6208600              0.0101220        
 14      2.5113800             -0.2605390        
 15      1.3309100             -0.3924090        
 16      0.6904150             -0.2954210        
 17      0.3432070              1.2391450        
 18      0.1458960              0.2525760        
 19      0.0629710             -0.8792700        
P   19
  1  67602.1000000             -0.0000010        
  2  16330.1000000             -0.0000070        
  3   5149.5900000             -0.0000320        
  4   1950.0300000             -0.0001930        
  5    834.4630000             -0.0005690        
  6    386.9900000             -0.0024460        
  7    189.3720000             -0.0055640        
  8     96.2845000             -0.0188860        
  9     50.4640000             -0.0315930        
 10     27.1483000             -0.0799160        
 11     14.9256000             -0.0708350        
 12      8.3161700             -0.1822610        
 13      4.6208600              0.1077550        
 14      2.5113800              0.3921670        
 15      1.3309100              1.0894750        
 16      0.6904150             -1.8328780        
 17      0.3432070             -0.2943300        
 18      0.1458960              1.9029040        
 19      0.0629710             -1.1520610        
P   19
  1  67602.1000000             -0.0000010        
  2  16330.1000000             -0.0000070        
  3   5149.5900000             -0.0000540        
  4   1950.0300000             -0.0002100        
  5    834.4630000             -0.0009630        
  6    386.9900000             -0.0026780        
  7    189.3720000             -0.0094690        
  8     96.2845000             -0.0207670        
  9     50.4640000             -0.0568020        
 10     27.1483000             -0.0799800        
 11     14.9256000             -0.1601810        
 12      8.3161700             -0.1677710        
 13      4.6208600              0.0980800        
 14      2.5113800              1.5568150        
 15      1.3309100             -0.8027370        
 16      0.6904150             -2.6228150        
 17      0.3432070              4.0233660        
 18      0.1458960             -2.7546210        
 19      0.0629710              0.8325630        
P   1
  1      0.0269220              1.0000000        
P   1
  1      6.7089000              1.0000000        
P   1
  1      1.9407000              1.0000000        
D   11
  1    298.4240000              0.0002180        
  2     88.3665000              0.0020340        
  3     34.0559000              0.0105740        
  4     14.7799000              0.0359550        
  5      6.8290500              0.0935000        
  6      3.3110900              0.1840370        
  7      1.6286100              0.2662670        
  8      0.7933930              0.2995840        
  9      0.3788260              0.2628030        
 10      0.1758620              0.1654210        
 11      0.0788580              0.0580390        
D   11
  1    298.4240000             -0.0002300        
  2     88.3665000             -0.0021540        
  3     34.0559000             -0.0112340        
  4     14.7799000             -0.0385420        
  5      6.8290500             -0.1027740        
  6      3.3110900             -0.1981620        
  7      1.6286100             -0.2518290        
  8      0.7933930             -0.1612270        
  9      0.3788260              0.1595380        
 10      0.1758620              0.4593380        
 11      0.0788580              0.3583680        
D   11
  1    298.4240000             -0.0003590        
  2     88.3665000             -0.0033510        
  3     34.0559000             -0.0177090        
  4     14.7799000             -0.0614840        
  5      6.8290500             -0.1696420        
  6      3.3110900             -0.3066070        
  7      1.6286100             -0.2499830        
  8      0.7933930              0.2824440        
  9      0.3788260              0.6731490        
 10      0.1758620             -0.0785380        
 11      0.0788580             -0.5838200        
D   11
  1    298.4240000             -0.0004750        
  2     88.3665000             -0.0042910        
  3     34.0559000             -0.0235210        
  4     14.7799000             -0.0810930        
  5      6.8290500             -0.2481480        
  6      3.3110900             -0.3730460        
  7      1.6286100              0.0738110        
  8      0.7933930              1.0214190        
  9      0.3788260             -0.4108180        
 10      0.1758620             -0.9139110        
 11      0.0788580              0.7099380        
D   11
  1    298.4240000             -0.0005620        
  2     88.3665000             -0.0062300        
  3     34.0559000             -0.0293400        
  4     14.7799000             -0.1257620        
  5      6.8290500             -0.3358610        
  6      3.3110900             -0.4112650        
  7      1.6286100              1.1230240        
  8      0.7933930              0.0942510        
  9      0.3788260             -1.6935340        
 10      0.1758620              1.6913710        
 11      0.0788580             -0.3887260        
D   1
  1      0.0333820              1.0000000        
D   1
  1      4.2946000              1.0000000        
D   1
  1      2.5067000              1.0000000        
F   1
  1      6.7020000              1.0000000        
F   1
  1      2.9137000              1.0000000        
F   1
  1      1.2667000              1.0000000        
F   1
  1      0.5507000              1.0000000        
F   1
  1      0.1789000              1.0000000        
G   1
  1      4.8016000              1.0000000        
G   1
  1      2.2620000              1.0000000        
G   1
  1      1.0656000              1.0000000        
G   1
  1      0.3560000              1.0000000        
H   1
  1      4.3991000              1.0000000        
H   1
  1      1.9578000              1.0000000        
H   1
  1      0.7002000              1.0000000        
I   1
  1      4.2111000              1.0000000        
I   1
  1      1.5757000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: Cr
data:
CHROMIUM
S   27
  1      1.35540E+08            7.860909E-08     
  2      2.42404E+07            5.230504E-07     
  3      5.41227E+06            3.030869E-06     
  4      1.44792E+06            1.3889E-05       
  5 448199.0000000              5.386079E-05     
  6 155899.0000000              0.0001826227     
  7  59479.6000000              0.0005586325     
  8  24408.1000000              0.001576299      
  9  10607.0000000              0.004169939      
 10   4823.0800000              0.01042776       
 11   2274.0800000              0.02465857       
 12   1104.5400000              0.0544866        
 13    550.0990000              0.1094152        
 14    280.0100000              0.1893356        
 15    145.3300000              0.2561724        
 16     76.7551000              0.2268474        
 17     41.1594000              0.1055708        
 18     22.3445000              0.05199165       
 19     12.2293000              0.09691052       
 20      6.7077700              0.09468708       
 21      3.6569400              0.03194821       
 22      1.9597800              0.002931469      
 23      1.0175800              0.0002111193     
 24      0.5129130             -1.653905E-05     
 25      0.1947980              4.265747E-06     
 26      0.1109690              1.479579E-05     
 27      0.0521230              2.379865E-05     
S   27
  1      1.35540E+08           -4.393198E-08     
  2      2.42404E+07           -2.923256E-07     
  3      5.41227E+06           -1.693847E-06     
  4      1.44792E+06           -7.762636E-06     
  5 448199.0000000             -3.010309E-05     
  6 155899.0000000             -0.0001020941     
  7  59479.6000000             -0.0003124026     
  8  24408.1000000             -0.0008824782     
  9  10607.0000000             -0.002339258      
 10   4823.0800000             -0.005877709      
 11   2274.0800000             -0.01402849       
 12   1104.5400000             -0.03159558       
 13    550.0990000             -0.06581587       
 14    280.0100000             -0.1223894        
 15    145.3300000             -0.1904926        
 16     76.7551000             -0.2170072        
 17     41.1594000             -0.1173808        
 18     22.3445000              0.1320872        
 19     12.2293000              0.4300999        
 20      6.7077700              0.4273569        
 21      3.6569400              0.1441234        
 22      1.9597800              0.01289772       
 23      1.0175800             -0.0002726576     
 24      0.5129130             -0.0005554224     
 25      0.1947980             -5.978166E-05     
 26      0.1109690              0.0001017909     
 27      0.0521230              9.249085E-05     
S   27
  1      1.35540E+08            9.262175E-09     
  2      2.42404E+07            6.164427E-08     
  3      5.41227E+06            3.570946E-07     
  4      1.44792E+06            1.637074E-06     
  5 448199.0000000              6.346275E-06     
  6 155899.0000000              2.153698E-05     
  7  59479.6000000              6.58856E-05      
  8  24408.1000000              0.0001864046     
  9  10607.0000000              0.0004945862     
 10   4823.0800000              0.001248762      
 11   2274.0800000              0.003000302      
 12   1104.5400000              0.006870641      
 13    550.0990000              0.0147068        
 14    280.0100000              0.02886345       
 15    145.3300000              0.04902786       
 16     76.7551000              0.06391156       
 17     41.1594000              0.03765591       
 18     22.3445000             -0.06346137       
 19     12.2293000             -0.2572992        
 20      6.7077700             -0.3772640        
 21      3.6569400             -0.1060193        
 22      1.9597800              0.3929518        
 23      1.0175800              0.5959745        
 24      0.5129130              0.2812188        
 25      0.1947980              0.02272335       
 26      0.1109690             -0.004227356      
 27      0.0521230              0.003488431      
S   27
  1      1.35540E+08           -2.100265E-09     
  2      2.42404E+07           -1.397942E-08     
  3      5.41227E+06           -8.097196E-08     
  4      1.44792E+06           -3.712563E-07     
  5 448199.0000000             -1.438993E-06     
  6 155899.0000000             -4.884352E-06     
  7  59479.6000000             -1.493879E-05     
  8  24408.1000000             -4.227739E-05     
  9  10607.0000000             -0.0001121405     
 10   4823.0800000             -0.0002832662     
 11   2274.0800000             -0.0006803672     
 12   1104.5400000             -0.001559223      
 13    550.0990000             -0.003337304      
 14    280.0100000             -0.006561113      
 15    145.3300000             -0.01115752       
 16     76.7551000             -0.01462359       
 17     41.1594000             -0.008633298      
 18     22.3445000              0.01464739       
 19     12.2293000              0.06184511       
 20      6.7077700              0.09478115       
 21      3.6569400              0.02513425       
 22      1.9597800             -0.1164814        
 23      1.0175800             -0.2139959        
 24      0.5129130             -0.2099994        
 25      0.1947980              0.01313418       
 26      0.1109690              0.4029770        
 27      0.0521230              0.5574989        
S   27
  1      1.35540E+08           -4.146642E-09     
  2      2.42404E+07           -2.744623E-08     
  3      5.41227E+06           -1.601135E-07     
  4      1.44792E+06           -7.278668E-07     
  5 448199.0000000             -2.850853E-06     
  6 155899.0000000             -9.552888E-06     
  7  59479.6000000             -2.968205E-05     
  8  24408.1000000             -8.241072E-05     
  9  10607.0000000             -0.0002236203     
 10   4823.0800000             -0.0005501076     
 11   2274.0800000             -0.001362231      
 12   1104.5400000             -0.003015736      
 13    550.0990000             -0.006722274      
 14    280.0100000             -0.01259995       
 15    145.3300000             -0.02285648       
 16     76.7551000             -0.02715659       
 17     41.1594000             -0.02113804       
 18     22.3445000              0.03721168       
 19     12.2293000              0.1114359        
 20      6.7077700              0.2314628        
 21      3.6569400             -0.004161973      
 22      1.9597800             -0.2449631        
 23      1.0175800             -0.7360778        
 24      0.5129130              0.07004895       
 25      0.1947980              1.2774030        
 26      0.1109690              0.3956614        
 27      0.0521230             -0.6769812        
S   27
  1      1.35540E+08           -6.488897E-09     
  2      2.42404E+07           -4.279886E-08     
  3      5.41227E+06           -2.507932E-07     
  4      1.44792E+06           -1.134012E-06     
  5 448199.0000000             -4.470662E-06     
  6 155899.0000000             -1.486072E-05     
  7  59479.6000000             -4.663092E-05     
  8  24408.1000000             -0.0001279315     
  9  10607.0000000             -0.0003521084     
 10   4823.0800000             -0.0008520213     
 11   2274.0800000             -0.002150678      
 12   1104.5400000             -0.004660657      
 13    550.0990000             -0.0106598        
 14    280.0100000             -0.01941515       
 15    145.3300000             -0.0367085        
 16     76.7551000             -0.04117897       
 17     41.1594000             -0.03736427       
 18     22.3445000              0.06683735       
 19     12.2293000              0.1763321        
 20      6.7077700              0.4399191        
 21      3.6569400             -0.09880462       
 22      1.9597800             -0.7255668        
 23      1.0175800             -1.3708500        
 24      0.5129130              2.2233550        
 25      0.1947980              1.3085500        
 26      0.1109690             -2.7149080        
 27      0.0521230              0.01730143       
S   27
  1      1.35540E+08           -8.057731E-09     
  2      2.42404E+07           -5.449074E-08     
  3      5.41227E+06           -3.092592E-07     
  4      1.44792E+06           -1.452906E-06     
  5 448199.0000000             -5.46589E-06      
  6 155899.0000000             -1.924479E-05     
  7  59479.6000000             -5.626566E-05     
  8  24408.1000000             -0.0001681395     
  9  10607.0000000             -0.0004180269     
 10   4823.0800000             -0.001138751      
 11   2274.0800000             -0.002509533      
 12   1104.5400000             -0.006353116      
 13    550.0990000             -0.0121576        
 14    280.0100000             -0.0275123        
 15    145.3300000             -0.03944079       
 16     76.7551000             -0.06872967       
 17     41.1594000             -0.01402938       
 18     22.3445000              0.01289964       
 19     12.2293000              0.4202805        
 20      6.7077700              0.4154218        
 21      3.6569400             -0.0960278        
 22      1.9597800             -2.3056310        
 23      1.0175800              1.0185750        
 24      0.5129130              2.8776730        
 25      0.1947980             -4.9333520        
 26      0.1109690              2.0626700        
 27      0.0521230              2.3161840        
S   27
  1      1.35540E+08           -1.001431E-08     
  2      2.42404E+07           -6.926624E-08     
  3      5.41227E+06           -3.815845E-07     
  4      1.44792E+06           -1.858014E-06     
  5 448199.0000000             -6.687E-06        
  6 155899.0000000             -2.484929E-05     
  7  59479.6000000             -6.793021E-05     
  8  24408.1000000             -0.000219938      
  9  10607.0000000             -0.0004963362     
 10   4823.0800000             -0.001510983      
 11   2274.0800000             -0.002926739      
 12   1104.5400000             -0.008574245      
 13    550.0990000             -0.01384885       
 14    280.0100000             -0.03834684       
 15    145.3300000             -0.04190377       
 16     76.7551000             -0.1070907        
 17     41.1594000              0.02132387       
 18     22.3445000             -0.05710773       
 19     12.2293000              0.7753646        
 20      6.7077700              0.4421097        
 21      3.6569400             -0.6606407        
 22      1.9597800             -4.4525940        
 23      1.0175800              8.6920940        
 24      0.5129130             -5.9392790        
 25      0.1947980             -0.8400572        
 26      0.1109690              5.7181160        
 27      0.0521230             -5.7941660        
S   1
  1      0.0244890              1.0000000        
S   1
  1      5.2741000              1.0000000        
S   1
  1      1.7645000              1.0000000        
P   19
  1  72029.6000000              0.0000030        
  2  17890.9000000              0.0000220        
  3   5678.2800000              0.0001370        
  4   2138.7500000              0.0006440        
  5    905.8550000              0.0025110        
  6    415.6450000              0.0084470        
  7    201.6950000              0.0248620        
  8    102.0400000              0.0637050        
  9     53.3955000              0.1366080        
 10     28.7570000              0.2321020        
 11     15.8536000              0.3023570        
 12      8.8638500              0.2683220        
 13      4.9433400              0.1288470        
 14      2.6973200              0.0240140        
 15      1.4364300             -0.0002360        
 16      0.7485180             -0.0012910        
 17      0.3733100             -0.0005730        
 18      0.1577120             -0.0000330        
 19      0.0674840             -0.0000070        
P   19
  1  72029.6000000             -0.0000010        
  2  17890.9000000             -0.0000080        
  3   5678.2800000             -0.0000470        
  4   2138.7500000             -0.0002230        
  5    905.8550000             -0.0008720        
  6    415.6450000             -0.0029470        
  7    201.6950000             -0.0087710        
  8    102.0400000             -0.0229140        
  9     53.3955000             -0.0506670        
 10     28.7570000             -0.0891160        
 11     15.8536000             -0.1223120        
 12      8.8638500             -0.1067880        
 13      4.9433400              0.0326180        
 14      2.6973200              0.2616090        
 15      1.4364300              0.4013360        
 16      0.7485180              0.3272510        
 17      0.3733100              0.1195440        
 18      0.1577120              0.0105100        
 19      0.0674840              0.0002930        
P   18
  1  17890.9000000             -0.0000020        
  2   5678.2800000             -0.0000110        
  3   2138.7500000             -0.0000520        
  4    905.8550000             -0.0002070        
  5    415.6450000             -0.0006930        
  6    201.6950000             -0.0020820        
  7    102.0400000             -0.0054050        
  8     53.3955000             -0.0120940        
  9     28.7570000             -0.0210980        
 10     15.8536000             -0.0296980        
 11      8.8638500             -0.0250470        
 12      4.9433400              0.0102820        
 13      2.6973200              0.0768880        
 14      1.4364300              0.1173220        
 15      0.7485180              0.1163280        
 16      0.3733100             -0.0450520        
 17      0.1577120             -0.3724610        
 18      0.0674840             -0.5207620        
P   18
  1  17890.9000000              0.0000020        
  2   5678.2800000              0.0000140        
  3   2138.7500000              0.0000670        
  4    905.8550000              0.0002620        
  5    415.6450000              0.0008810        
  6    201.6950000              0.0026350        
  7    102.0400000              0.0068590        
  8     53.3955000              0.0152810        
  9     28.7570000              0.0268000        
 10     15.8536000              0.0374690        
 11      8.8638500              0.0322580        
 12      4.9433400             -0.0124160        
 13      2.6973200             -0.0943420        
 14      1.4364300             -0.1479450        
 15      0.7485180             -0.1595740        
 16      0.3733100              0.0422640        
 17      0.1577120              0.6008800        
 18      0.0674840              0.4537120        
P   19
  1  72029.6000000              0.0000010        
  2  17890.9000000              0.0000050        
  3   5678.2800000              0.0000310        
  4   2138.7500000              0.0001350        
  5    905.8550000              0.0005720        
  6    415.6450000              0.0017920        
  7    201.6950000              0.0057550        
  8    102.0400000              0.0139210        
  9     53.3955000              0.0336600        
 10     28.7570000              0.0533400        
 11     15.8536000              0.0883240        
 12      8.8638500              0.0606720        
 13      4.9433400             -0.0055130        
 14      2.6973200             -0.2993800        
 15      1.4364300             -0.4021920        
 16      0.7485180             -0.1927060        
 17      0.3733100              1.2394070        
 18      0.1577120              0.1442260        
 19      0.0674840             -0.8307840        
P   19
  1  72029.6000000              0.0000010        
  2  17890.9000000              0.0000070        
  3   5678.2800000              0.0000350        
  4   2138.7500000              0.0002020        
  5    905.8550000              0.0006460        
  6    415.6450000              0.0026650        
  7    201.6950000              0.0064930        
  8    102.0400000              0.0208730        
  9     53.3955000              0.0366920        
 10     28.7570000              0.0863130        
 11     15.8536000              0.0825040        
 12      8.8638500              0.1830400        
 13      4.9433400             -0.1524300        
 14      2.6973200             -0.4989330        
 15      1.4364300             -0.9010930        
 16      0.7485180              1.9311390        
 17      0.3733100             -0.0082870        
 18      0.1577120             -1.7252310        
 19      0.0674840              1.1431100        
P   19
  1  72029.6000000             -0.0000010        
  2  17890.9000000             -0.0000070        
  3   5678.2800000             -0.0000590        
  4   2138.7500000             -0.0002150        
  5    905.8550000             -0.0010750        
  6    415.6450000             -0.0028710        
  7    201.6950000             -0.0108850        
  8    102.0400000             -0.0224070        
  9     53.3955000             -0.0655250        
 10     28.7570000             -0.0817190        
 11     15.8536000             -0.1939850        
 12      8.8638500             -0.1416950        
 13      4.9433400              0.2081580        
 14      2.6973200              1.6488430        
 15      1.4364300             -1.4462180        
 16      0.7485180             -1.8462910        
 17      0.3733100              3.6358120        
 18      0.1577120             -2.7449690        
 19      0.0674840              0.9609530        
P   1
  1      0.0285950              1.0000000        
P   1
  1      7.6986000              1.0000000        
P   1
  1      2.2682000              1.0000000        
D   11
  1    384.3240000              0.0001660        
  2    115.6210000              0.0015330        
  3     44.8478000              0.0082730        
  4     19.6129000              0.0296280        
  5      9.1008300              0.0804320        
  6      4.4183200              0.1682550        
  7      2.1828700              0.2573470        
  8      1.0684000              0.3013010        
  9      0.5106240              0.2754300        
 10      0.2351410              0.1820770        
 11      0.1028360              0.0675340        
D   11
  1    384.3240000             -0.0001870        
  2    115.6210000             -0.0017360        
  3     44.8478000             -0.0094250        
  4     19.6129000             -0.0339690        
  5      9.1008300             -0.0949620        
  6      4.4183200             -0.1972130        
  7      2.1828700             -0.2639680        
  8      1.0684000             -0.1771220        
  9      0.5106240              0.1388050        
 10      0.2351410              0.4526330        
 11      0.1028360              0.3742040        
D   11
  1    384.3240000             -0.0002700        
  2    115.6210000             -0.0024910        
  3     44.8478000             -0.0136900        
  4     19.6129000             -0.0497520        
  5      9.1008300             -0.1445960        
  6      4.4183200             -0.2922080        
  7      2.1828700             -0.2774690        
  8      1.0684000              0.2057700        
  9      0.5106240              0.6868800        
 10      0.2351410              0.0068000        
 11      0.1028360             -0.6314930        
D   11
  1    384.3240000             -0.0003980        
  2    115.6210000             -0.0034880        
  3     44.8478000             -0.0202480        
  4     19.6129000             -0.0719540        
  5      9.1008300             -0.2362580        
  6      4.4183200             -0.4094040        
  7      2.1828700              0.0167400        
  8      1.0684000              1.0070320        
  9      0.5106240             -0.2422900        
 10      0.2351410             -1.0046230        
 11      0.1028360              0.6909580        
D   11
  1    384.3240000              0.0004530        
  2    115.6210000              0.0048530        
  3     44.8478000              0.0241550        
  4     19.6129000              0.1054670        
  5      9.1008300              0.3238140        
  6      4.4183200              0.4542210        
  7      2.1828700             -1.0093700        
  8      1.0684000             -0.3428410        
  9      0.5106240              1.8302970        
 10      0.2351410             -1.6316990        
 11      0.1028360              0.3024500        
D   1
  1      0.0414250              1.0000000        
D   1
  1      5.2049000              1.0000000        
D   1
  1      3.1409000              1.0000000        
F   1
  1      8.1795000              1.0000000        
F   1
  1      3.5529000              1.0000000        
F   1
  1      1.5433000              1.0000000        
F   1
  1      0.6704000              1.0000000        
F   1
  1      0.2182000              1.0000000        
G   1
  1      5.5388000              1.0000000        
G   1
  1      2.6392000              1.0000000        
G   1
  1      1.2576000              1.0000000        
G   1
  1      0.4318000              1.0000000        
H   1
  1      5.1844000              1.0000000        
H   1
  1      2.3556000              1.0000000        
H   1
  1      0.8770000              1.0000000        
I   1
  1      5.1988000              1.0000000        
I   1
  1      2.1131000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: Mn
data:
MANGANESE
S   27
  1      1.37766E+08            8.842975E-08     
  2      2.45640E+07            5.905615E-07     
  3      5.47999E+06            3.42133E-06      
  4      1.46664E+06            1.566036E-05     
  5 454421.0000000              6.063846E-05     
  6 158216.0000000              0.0002053663     
  7  60404.3000000              0.000627818      
  8  24793.6000000              0.001771534      
  9  10772.3000000              0.004687682      
 10   4895.5400000              0.01172341       
 11   2306.5600000              0.02769121       
 12   1119.5600000              0.06096465       
 13    557.3810000              0.1213985        
 14    283.7780000              0.2067236        
 15    147.4360000              0.2716552        
 16     78.0227000              0.2296262        
 17     41.9679000              0.09993531       
 18     22.8778000              0.04335678       
 19     12.5845000              0.07097637       
 20      6.9417000              0.06195771       
 21      3.8062900              0.01878693       
 22      2.0503100              0.001455711      
 23      1.0683800             -5.045613E-05     
 24      0.5366060             -8.380837E-05     
 25      0.1832600             -9.776338E-07     
 26      0.1052970              9.779516E-06     
 27      0.0514640              1.146026E-05     
S   27
  1      1.37766E+08           -4.218706E-08     
  2      2.45640E+07           -2.817388E-07     
  3      5.47999E+06           -1.632223E-06     
  4      1.46664E+06           -7.471311E-06     
  5 454421.0000000             -2.893181E-05     
  6 158216.0000000             -9.800407E-05     
  7  60404.3000000             -0.0002997548     
  8  24793.6000000             -0.0008468121     
  9  10772.3000000             -0.002246523      
 10   4895.5400000             -0.005649008      
 11   2306.5600000             -0.01349329       
 12   1119.5600000             -0.03037651       
 13    557.3810000             -0.06317168       
 14    283.7780000             -0.1169586        
 15    147.4360000             -0.1804917        
 16     78.0227000             -0.1999569        
 17     41.9679000             -0.09135649       
 18     22.8778000              0.1705224        
 19     12.5845000              0.4562984        
 20      6.9417000              0.4058134        
 21      3.8062900              0.1228205        
 22      2.0503100              0.009020458      
 23      1.0683800             -0.001825436      
 24      0.5366060             -0.001093262      
 25      0.1832600             -8.298619E-05     
 26      0.1052970              0.0001053172     
 27      0.0514640              5.625668E-05     
S   27
  1      1.37766E+08            1.015457E-08     
  2      2.45640E+07            6.782945E-08     
  3      5.47999E+06            3.928614E-07     
  4      1.46664E+06            1.798871E-06     
  5 454421.0000000              6.963577E-06     
  6 158216.0000000              2.360275E-05     
  7  60404.3000000              7.217248E-05     
  8  24793.6000000              0.0002041835     
  9  10772.3000000              0.0005421183     
 10   4895.5400000              0.001369241      
 11   2306.5600000              0.003290005      
 12   1119.5600000              0.007518812      
 13    557.3810000              0.01602116       
 14    283.7780000              0.03113189       
 15    147.4360000              0.05187931       
 16     78.0227000              0.0645544        
 17     41.9679000              0.03109453       
 18     22.8778000             -0.08134397       
 19     12.5845000             -0.2830847        
 20      6.9417000             -0.3683282        
 21      3.8062900             -0.05599023       
 22      2.0503100              0.4285509        
 23      1.0683800              0.5819623        
 24      0.5366060              0.2496080        
 25      0.1832600              0.01728022       
 26      0.1052970             -0.004795031      
 27      0.0514640              0.003440433      
S   27
  1      1.37766E+08           -2.246625E-09     
  2      2.45640E+07           -1.500767E-08     
  3      5.47999E+06           -8.691633E-08     
  4      1.46664E+06           -3.980171E-07     
  5 454421.0000000             -1.540586E-06     
  6 158216.0000000             -5.222482E-06     
  7  60404.3000000             -1.596671E-05     
  8  24793.6000000             -4.518135E-05     
  9  10772.3000000             -0.0001199336     
 10   4895.5400000             -0.0003030247     
 11   2306.5600000             -0.0007279695     
 12   1119.5600000             -0.001664739      
 13    557.3810000             -0.003547631      
 14    283.7780000             -0.00690479       
 15    147.4360000             -0.01152342       
 16     78.0227000             -0.01441381       
 17     41.9679000             -0.006961783      
 18     22.8778000              0.01838929       
 19     12.5845000              0.0665831        
 20      6.9417000              0.09026754       
 21      3.8062900              0.01114062       
 22      2.0503100             -0.1232779        
 23      1.0683800             -0.2094592        
 24      0.5366060             -0.1925129        
 25      0.1832600              0.0752431        
 26      0.1052970              0.4096457        
 27      0.0514640              0.5138881        
S   27
  1      1.37766E+08           -4.534252E-09     
  2      2.45640E+07           -3.003406E-08     
  3      5.47999E+06           -1.758309E-07     
  4      1.46664E+06           -7.947986E-07     
  5 454421.0000000             -3.125609E-06     
  6 158216.0000000             -1.039025E-05     
  7  60404.3000000             -3.253639E-05     
  8  24793.6000000             -8.943434E-05     
  9  10772.3000000             -0.0002457164     
 10   4895.5400000             -0.0005964197     
 11   2306.5600000             -0.001500461      
 12   1119.5600000             -0.003255209      
 13    557.3810000             -0.007379623      
 14    283.7780000             -0.01333239       
 15    147.4360000             -0.02461735       
 16     78.0227000             -0.02607861       
 17     41.9679000             -0.02088826       
 18     22.8778000              0.05123107       
 19     12.5845000              0.1130295        
 20      6.9417000              0.2466771        
 21      3.8062900             -0.06508546       
 22      2.0503100             -0.2324403        
 23      1.0683800             -0.7884686        
 24      0.5366060              0.2571250        
 25      0.1832600              1.4735000        
 26      0.1052970             -0.01641997       
 27      0.0514640             -0.6176794        
S   27
  1      1.37766E+08           -7.148E-09        
  2      2.45640E+07           -4.720068E-08     
  3      5.47999E+06           -2.774238E-07     
  4      1.46664E+06           -1.248083E-06     
  5 454421.0000000             -4.936711E-06     
  6 158216.0000000             -1.629371E-05     
  7  60404.3000000             -5.147115E-05     
  8  24793.6000000             -0.0001399872     
  9  10772.3000000             -0.0003894882     
 10   4895.5400000             -0.0009316701     
 11   2306.5600000             -0.002384126      
 12   1119.5600000             -0.005075251      
 13    557.3810000             -0.01177533       
 14    283.7780000             -0.02073168       
 15    147.4360000             -0.03978041       
 16     78.0227000             -0.0398361        
 17     41.9679000             -0.03723219       
 18     22.8778000              0.09006454       
 19     12.5845000              0.1833979        
 20      6.9417000              0.4676477        
 21      3.8062900             -0.2128283        
 22      2.0503100             -0.7680324        
 23      1.0683800             -1.2496170        
 24      0.5366060              2.4127970        
 25      0.1832600              0.7227795        
 26      0.1052970             -2.5218430        
 27      0.0514640              0.3302503        
S   27
  1      1.37766E+08            8.949441E-09     
  2      2.45640E+07            6.11075E-08      
  3      5.47999E+06            3.441033E-07     
  4      1.46664E+06            1.62958E-06      
  5 454421.0000000              6.052563E-06     
  6 158216.0000000              2.158213E-05     
  7  60404.3000000              6.199578E-05     
  8  24793.6000000              0.0001890931     
  9  10772.3000000              0.0004590406     
 10   4895.5400000              0.001286601      
 11   2306.5600000              0.002744429      
 12   1119.5600000              0.007197225      
 13    557.3810000              0.01311149       
 14    283.7780000              0.03103962       
 15    147.4360000              0.04028608       
 16     78.0227000              0.07611996       
 17     41.9679000             -0.003929039      
 18     22.8778000             -0.008212308      
 19     12.5845000             -0.5082019        
 20      6.9417000             -0.3343452        
 21      3.8062900              0.08969441       
 22      2.0503100              2.7884720        
 23      1.0683800             -2.2387070        
 24      0.5366060             -1.6215140        
 25      0.1832600              5.0502260        
 26      0.1052970             -3.4580400        
 27      0.0514640             -1.2850680        
S   27
  1      1.37766E+08           -1.066381E-08     
  2      2.45640E+07           -7.316027E-08     
  3      5.47999E+06           -4.095669E-07     
  4      1.46664E+06           -1.952973E-06     
  5 454421.0000000             -7.192587E-06     
  6 158216.0000000             -2.591346E-05     
  7  60404.3000000             -7.34907E-05      
  8  24793.6000000             -0.0002276235     
  9  10772.3000000             -0.0005425268     
 10   4895.5400000             -0.001553473      
 11   2306.5600000             -0.003235321      
 12   1119.5600000             -0.008728688      
 13    557.3810000             -0.01543349       
 14    283.7780000             -0.03803991       
 15    147.4360000             -0.04719394       
 16     78.0227000             -0.09654593       
 17     41.9679000              0.01102053       
 18     22.8778000              0.002268643      
 19     12.5845000              0.7235714        
 20      6.9417000              0.6284262        
 21      3.8062900             -1.3868730        
 22      2.0503100             -3.6182300        
 23      1.0683800              8.7472240        
 24      0.5366060             -6.9446930        
 25      0.1832600              1.9204040        
 26      0.1052970              2.7673240        
 27      0.0514640             -4.8034180        
S   1
  1      0.0246780              1.0000000        
S   1
  1      5.8221000              1.0000000        
S   1
  1      1.9916000              1.0000000        
P   19
  1  79296.8000000              0.0000030        
  2  19317.1000000              0.0000230        
  3   6114.1000000              0.0001400        
  4   2316.2600000              0.0006490        
  5    989.6900000              0.0024900        
  6    457.9420000              0.0082780        
  7    223.6420000              0.0242560        
  8    113.5940000              0.0622630        
  9     59.5621000              0.1344250        
 10     32.1072000              0.2305460        
 11     17.7103000              0.3028020        
 12      9.9062100              0.2709290        
 13      5.5224300              0.1311240        
 14      3.0083200              0.0238760        
 15      1.5987300             -0.0013330        
 16      0.8308680             -0.0022010        
 17      0.4135380             -0.0008920        
 18      0.1711080             -0.0000580        
 19      0.0721660             -0.0000060        
P   19
  1  79296.8000000             -0.0000010        
  2  19317.1000000             -0.0000080        
  3   6114.1000000             -0.0000490        
  4   2316.2600000             -0.0002260        
  5    989.6900000             -0.0008670        
  6    457.9420000             -0.0028990        
  7    223.6420000             -0.0085880        
  8    113.5940000             -0.0224810        
  9     59.5621000             -0.0500630        
 10     32.1072000             -0.0890050        
 11     17.7103000             -0.1231560        
 12      9.9062100             -0.1081330        
 13      5.5224300              0.0330910        
 14      3.0083200              0.2649160        
 15      1.5987300              0.4034830        
 16      0.8308680              0.3248540        
 17      0.4135380              0.1174300        
 18      0.1711080              0.0101160        
 19      0.0721660              0.0001390        
P   18
  1  19317.1000000             -0.0000020        
  2   6114.1000000             -0.0000110        
  3   2316.2600000             -0.0000520        
  4    989.6900000             -0.0002010        
  5    457.9420000             -0.0006640        
  6    223.6420000             -0.0019890        
  7    113.5940000             -0.0051630        
  8     59.5621000             -0.0116530        
  9     32.1072000             -0.0204990        
 10     17.7103000             -0.0291510        
 11      9.9062100             -0.0246150        
 12      5.5224300              0.0097150        
 13      3.0083200              0.0754410        
 14      1.5987300              0.1132040        
 15      0.8308680              0.1117760        
 16      0.4135380             -0.0440690        
 17      0.1711080             -0.3663240        
 18      0.0721660             -0.5217500        
P   18
  1  19317.1000000              0.0000020        
  2   6114.1000000              0.0000150        
  3   2316.2600000              0.0000690        
  4    989.6900000              0.0002680        
  5    457.9420000              0.0008870        
  6    223.6420000              0.0026510        
  7    113.5940000              0.0068870        
  8     59.5621000              0.0155180        
  9     32.1072000              0.0273590        
 10     17.7103000              0.0388620        
 11      9.9062100              0.0331240        
 12      5.5224300             -0.0123220        
 13      3.0083200             -0.0993820        
 14      1.5987300             -0.1521070        
 15      0.8308680             -0.1564310        
 16      0.4135380              0.0650050        
 17      0.1711080              0.6060200        
 18      0.0721660              0.4366030        
P   19
  1  79296.8000000              0.0000010        
  2  19317.1000000              0.0000050        
  3   6114.1000000              0.0000340        
  4   2316.2600000              0.0001430        
  5    989.6900000              0.0005980        
  6    457.9420000              0.0018360        
  7    223.6420000              0.0059260        
  8    113.5940000              0.0142470        
  9     59.5621000              0.0349660        
 10     32.1072000              0.0555390        
 11     17.7103000              0.0932280        
 12      9.9062100              0.0637480        
 13      5.5224300             -0.0048200        
 14      3.0083200             -0.3313960        
 15      1.5987300             -0.4086080        
 16      0.8308680             -0.1206320        
 17      0.4135380              1.2130530        
 18      0.1711080              0.0834220        
 19      0.0721660             -0.7984570        
P   19
  1  79296.8000000              0.0000010        
  2  19317.1000000              0.0000080        
  3   6114.1000000              0.0000380        
  4   2316.2600000              0.0002180        
  5    989.6900000              0.0006870        
  6    457.9420000              0.0028050        
  7    223.6420000              0.0068190        
  8    113.5940000              0.0219170        
  9     59.5621000              0.0391730        
 10     32.1072000              0.0916730        
 11     17.7103000              0.0889890        
 12      9.9062100              0.1938430        
 13      5.5224300             -0.1670910        
 14      3.0083200             -0.6030080        
 15      1.5987300             -0.7469800        
 16      0.8308680              1.9864650        
 17      0.4135380             -0.2640370        
 18      0.1711080             -1.5278200        
 19      0.0721660              1.1102770        
P   19
  1  79296.8000000             -0.0000010        
  2  19317.1000000             -0.0000090        
  3   6114.1000000             -0.0000610        
  4   2316.2600000             -0.0002580        
  5    989.6900000             -0.0010900        
  6    457.9420000             -0.0033360        
  7    223.6420000             -0.0108790        
  8    113.5940000             -0.0262170        
  9     59.5621000             -0.0651420        
 10     32.1072000             -0.1036590        
 11     17.7103000             -0.1798150        
 12      9.9062100             -0.2372120        
 13      5.5224300              0.4289330        
 14      3.0083200              1.7159450        
 15      1.5987300             -2.1889430        
 16      0.8308680             -0.7886070        
 17      0.4135380              2.9045500        
 18      0.1711080             -2.4975380        
 19      0.0721660              0.9969160        
P   1
  1      0.0301650              1.0000000        
P   1
  1      8.8112000              1.0000000        
P   1
  1      2.6893000              1.0000000        
D   11
  1    435.1000000              0.0001640        
  2    130.9820000              0.0015220        
  3     50.8816000              0.0082730        
  4     22.3008000              0.0300090        
  5     10.3552000              0.0825800        
  6      5.0152100              0.1735770        
  7      2.4679300              0.2626510        
  8      1.2036900              0.2984790        
  9      0.5741520              0.2656810        
 10      0.2641140              0.1802830        
 11      0.1151280              0.0766130        
D   11
  1    435.1000000             -0.0001670        
  2    130.9820000             -0.0015520        
  3     50.8816000             -0.0084650        
  4     22.3008000             -0.0308790        
  5     10.3552000             -0.0869740        
  6      5.0152100             -0.1838990        
  7      2.4679300             -0.2523340        
  8      1.2036900             -0.1705240        
  9      0.5741520              0.1226330        
 10      0.2641140              0.4216570        
 11      0.1151280              0.4069480        
D   11
  1    435.1000000             -0.0002640        
  2    130.9820000             -0.0024650        
  3     50.8816000             -0.0135790        
  4     22.3008000             -0.0501340        
  5     10.3552000             -0.1470570        
  6      5.0152100             -0.3005680        
  7      2.4679300             -0.2747340        
  8      1.2036900              0.1995370        
  9      0.5741520              0.6304240        
 10      0.2641140              0.0936480        
 11      0.1151280             -0.5780320        
D   11
  1    435.1000000             -0.0003350        
  2    130.9820000             -0.0031170        
  3     50.8816000             -0.0173510        
  4     22.3008000             -0.0644280        
  5     10.3552000             -0.2031970        
  6      5.0152100             -0.4122630        
  7      2.4679300             -0.0104480        
  8      1.2036900              0.9383060        
  9      0.5741520             -0.1067180        
 10      0.2641140             -0.9815340        
 11      0.1151280              0.4637150        
D   11
  1    435.1000000              0.0004280        
  2    130.9820000              0.0040650        
  3     50.8816000              0.0224800        
  4     22.3008000              0.0881960        
  5     10.3552000              0.3015230        
  6      5.0152100              0.4548760        
  7      2.4679300             -0.8562740        
  8      1.2036900             -0.4854470        
  9      0.5741520              1.6097040        
 10      0.2641140             -1.0002050        
 11      0.1151280             -0.3451560        
D   1
  1      0.0460820              1.0000000        
D   1
  1      5.9895000              1.0000000        
D   1
  1      3.5751000              1.0000000        
F   1
  1      9.5173000              1.0000000        
F   1
  1      4.1658000              1.0000000        
F   1
  1      1.8234000              1.0000000        
F   1
  1      0.7981000              1.0000000        
F   1
  1      0.2643000              1.0000000        
G   1
  1      6.4935000              1.0000000        
G   1
  1      3.1366000              1.0000000        
G   1
  1      1.5151000              1.0000000        
G   1
  1      0.5401000              1.0000000        
H   1
  1      6.0137000              1.0000000        
H   1
  1      2.7877000              1.0000000        
H   1
  1      1.0793000              1.0000000        
I   1
  1      6.1023000              1.0000000        
I   1
  1      2.6052000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: Fe
data:
IRON
S   27
  1      1.49769E+08            8.65756E-08      
  2      2.67225E+07            5.77912E-07      
  3      5.95900E+06            3.351645E-06     
  4      1.59361E+06            1.535765E-05     
  5 493464.0000000              5.94969E-05      
  6 171790.0000000              0.0002014152     
  7  65620.9000000              0.0006149037     
  8  26965.6000000              0.001731321      
  9  11735.3000000              0.004569368      
 10   5343.4300000              0.01139791       
 11   2522.5000000              0.02686784       
 12   1226.4300000              0.05910762       
 13    611.2690000              0.1178426        
 14    311.3080000              0.2013762        
 15    161.6240000              0.2660774        
 16     85.3767000              0.2259862        
 17     45.7911000              0.0989389        
 18     24.8677000              0.04932559       
 19     13.6202000              0.08604376       
 20      7.4810600              0.07322462       
 21      4.0881700              0.0211745        
 22      2.1990500              0.001623143      
 23      1.1481500              1.197242E-06     
 24      0.5772650             -5.963673E-05     
 25      0.1976350             -7.981802E-07     
 26      0.1089860              9.664711E-06     
 27      0.0532160              9.1322E-06       
S   27
  1      1.49769E+08           -4.466833E-08     
  2      2.67225E+07           -2.981708E-07     
  3      5.95900E+06           -1.729284E-06     
  4      1.59361E+06           -7.923933E-06     
  5 493464.0000000             -3.070041E-05     
  6 171790.0000000             -0.0001039495     
  7  65620.9000000             -0.0003175045     
  8  26965.6000000             -0.0008949487     
  9  11735.3000000             -0.002367812      
 10   5343.4300000             -0.005936926      
 11   2522.5000000             -0.01414486       
 12   1226.4300000             -0.03178413       
 13    611.2690000             -0.0660463        
 14    311.3080000             -0.1222703        
 15    161.6240000             -0.1886920        
 16     85.3767000             -0.2090970        
 17     45.7911000             -0.09698896       
 18     24.8677000              0.1731916        
 19     13.6202000              0.4624772        
 20      7.4810600              0.3998340        
 21      4.0881700              0.1152408        
 22      2.1990500              0.008408747      
 23      1.1481500             -0.00129691       
 24      0.5772650             -0.0007550238     
 25      0.1976350             -6.907416E-05     
 26      0.1089860              8.777604E-05     
 27      0.0532160              3.250702E-05     
S   27
  1      1.49769E+08            1.025471E-08     
  2      2.67225E+07            6.846679E-08     
  3      5.95900E+06            3.96979E-07      
  4      1.59361E+06            1.819651E-06     
  5 493464.0000000              7.047651E-06     
  6 171790.0000000              2.387774E-05     
  7  65620.9000000              7.291472E-05     
  8  26965.6000000              0.0002058392     
  9  11735.3000000              0.0005451035     
 10   5343.4300000              0.001373278      
 11   2522.5000000              0.003293117      
 12   1226.4300000              0.007520746      
 13    611.2690000              0.01604652       
 14    311.3080000              0.03130265       
 15    161.6240000              0.05252865       
 16     85.3767000              0.06605295       
 17     45.7911000              0.03249377       
 18     24.8677000             -0.08476809       
 19     13.6202000             -0.2950180        
 20      7.4810600             -0.3709547        
 21      4.0881700             -0.03464813       
 22      2.1990500              0.4462486        
 23      1.1481500              0.5717586        
 24      0.5772650              0.2348678        
 25      0.1976350              0.01506233       
 26      0.1089860             -0.003437339      
 27      0.0532160              0.003254188      
S   27
  1      1.49769E+08           -2.217427E-09     
  2      2.67225E+07           -1.480595E-08     
  3      5.95900E+06           -8.583901E-08     
  4      1.59361E+06           -3.93507E-07      
  5 493464.0000000             -1.523883E-06     
  6 171790.0000000             -5.163835E-06     
  7  65620.9000000             -1.576558E-05     
  8  26965.6000000             -4.451792E-05     
  9  11735.3000000             -0.000117862      
 10   5343.4300000             -0.0002970506     
 11   2522.5000000             -0.00071215       
 12   1226.4300000             -0.001627578      
 13    611.2690000             -0.003472813      
 14    311.3080000             -0.006786387      
 15    161.6240000             -0.01140447       
 16     85.3767000             -0.0144202        
 17     45.7911000             -0.007112199      
 18     24.8677000              0.01875196       
 19     13.6202000              0.06800067       
 20      7.4810600              0.08897549       
 21      4.0881700              0.005375665      
 22      2.1990500             -0.1262455        
 23      1.1481500             -0.2047776        
 24      0.5772650             -0.1813373        
 25      0.1976350              0.08926755       
 26      0.1089860              0.4152351        
 27      0.0532160              0.4980481        
S   27
  1      1.49769E+08           -4.424824E-09     
  2      2.67225E+07           -2.930792E-08     
  3      5.95900E+06           -1.71671E-07      
  4      1.59361E+06           -7.77332E-07      
  5 493464.0000000             -3.05604E-06      
  6 171790.0000000             -1.016453E-05     
  7  65620.9000000             -3.175112E-05     
  8  26965.6000000             -8.719808E-05     
  9  11735.3000000             -0.0002386228     
 10   5343.4300000             -0.0005786208     
 11   2522.5000000             -0.001450243      
 12   1226.4300000             -0.003150862      
 13    611.2690000             -0.007132634      
 14    311.3080000             -0.01299059       
 15    161.6240000             -0.02399757       
 16     85.3767000             -0.02606463       
 17     45.7911000             -0.02037216       
 18     24.8677000              0.05015681       
 19     13.6202000              0.1171966        
 20      7.4810600              0.2376384        
 21      4.0881700             -0.07287353       
 22      2.1990500             -0.2495889        
 23      1.1481500             -0.7317222        
 24      0.5772650              0.2562426        
 25      0.1976350              1.3560610        
 26      0.1089860              0.05874061       
 27      0.0532160             -0.5623917        
S   27
  1      1.49769E+08           -7.310611E-09     
  2      2.67225E+07           -4.824191E-08     
  3      5.95900E+06           -2.839212E-07     
  4      1.59361E+06           -1.27829E-06      
  5 493464.0000000             -5.060659E-06     
  6 171790.0000000             -1.66875E-05      
  7  65620.9000000             -5.268054E-05     
  8  26965.6000000             -0.0001428269     
  9  11735.3000000             -0.0003968842     
 10   5343.4300000             -0.0009453497     
 11   2522.5000000             -0.002419017      
 12   1226.4300000             -0.005134981      
 13    611.2690000             -0.01195244       
 14    311.3080000             -0.02109359       
 15    161.6240000             -0.04075824       
 16     85.3767000             -0.04137104       
 17     45.7911000             -0.0387337        
 18     24.8677000              0.09345579       
 19     13.6202000              0.1922005        
 20      7.4810600              0.4898034        
 21      4.0881700             -0.2420892        
 22      2.1990500             -0.8764617        
 23      1.1481500             -1.0744520        
 24      0.5772650              2.3517730        
 25      0.1976350              0.5240434        
 26      0.1089860             -2.2517260        
 27      0.0532160              0.2695895        
S   27
  1      1.49769E+08            9.015017E-09     
  2      2.67225E+07            6.106675E-08     
  3      5.95900E+06            3.475829E-07     
  4      1.59361E+06            1.628897E-06     
  5 493464.0000000              6.139742E-06     
  6 171790.0000000              2.150851E-05     
  7  65620.9000000              6.302967E-05     
  8  26965.6000000              0.0001870318     
  9  11735.3000000              0.0004667623     
 10   5343.4300000              0.001260398      
 11   2522.5000000              0.002793658      
 12   1226.4300000              0.00699293       
 13    611.2690000              0.01347323       
 14    311.3080000              0.02996288       
 15    161.6240000              0.04304064       
 16     85.3767000              0.07114008       
 17     45.7911000              0.00991124       
 18     24.8677000             -0.03635768       
 19     13.6202000             -0.4435727        
 20      7.4810600             -0.5159647        
 21      4.0881700              0.3276521        
 22      2.1990500              2.9003630        
 23      1.1481500             -2.8382230        
 24      0.5772650             -1.0430590        
 25      0.1976350              4.5316650        
 26      0.1089860             -3.2699620        
 27      0.0532160             -1.0260610        
S   27
  1      1.49769E+08           -1.054576E-08     
  2      2.67225E+07           -7.056298E-08     
  3      5.95900E+06           -4.07978E-07      
  4      1.59361E+06           -1.876538E-06     
  5 493464.0000000             -7.237094E-06     
  6 171790.0000000             -2.464974E-05     
  7  65620.9000000             -7.478965E-05     
  8  26965.6000000             -0.0002128281     
  9  11735.3000000             -0.0005585257     
 10   5343.4300000             -0.00142342       
 11   2522.5000000             -0.003375476      
 12   1226.4300000             -0.007838124      
 13    611.2690000             -0.01654157       
 14    311.3080000             -0.03319364       
 15    161.6240000             -0.0553315        
 16     85.3767000             -0.07431718       
 17     45.7911000             -0.03576261       
 18     24.8677000              0.09555264       
 19     13.6202000              0.4920463        
 20      7.4810600              1.2092390        
 21      4.0881700             -2.5331060        
 22      2.1990500             -2.3277190        
 23      1.1481500              8.1954170        
 24      0.5772650             -7.2448810        
 25      0.1976350              3.1292460        
 26      0.1089860              1.1613620        
 27      0.0532160             -3.8758240        
S   1
  1      0.0255710              1.0000000        
S   1
  1      6.5165000              1.0000000        
S   1
  1      2.2905000              1.0000000        
P   19
  1  86947.3000000              0.0000020        
  2  21254.0000000              0.0000220        
  3   6741.1400000              0.0001370        
  4   2557.1600000              0.0006330        
  5   1093.5100000              0.0024280        
  6    506.1610000              0.0080880        
  7    247.1390000              0.0238010        
  8    125.4150000              0.0614900        
  9     65.6512000              0.1338960        
 10     35.3079000              0.2315900        
 11     19.4260000              0.3051640        
 12     10.8438000              0.2709610        
 13      6.0435900              0.1290850        
 14      3.3024500              0.0234320        
 15      1.7638900             -0.0009120        
 16      0.9213860             -0.0018800        
 17      0.4603730             -0.0007740        
 18      0.1836130             -0.0000500        
 19      0.0758570             -0.0000020        
P   19
  1  86947.3000000             -0.0000010        
  2  21254.0000000             -0.0000080        
  3   6741.1400000             -0.0000480        
  4   2557.1600000             -0.0002230        
  5   1093.5100000             -0.0008580        
  6    506.1610000             -0.0028740        
  7    247.1390000             -0.0085490        
  8    125.4150000             -0.0225280        
  9     65.6512000             -0.0506120        
 10     35.3079000             -0.0908530        
 11     19.4260000             -0.1261670        
 12     10.8438000             -0.1087830        
 13      6.0435900              0.0380140        
 14      3.3024500              0.2686010        
 15      1.7638900              0.4011180        
 16      0.9213860              0.3201590        
 17      0.4603730              0.1178280        
 18      0.1836130              0.0103210        
 19      0.0758570             -0.0002070        
P   18
  1  21254.0000000              0.0000020        
  2   6741.1400000              0.0000110        
  3   2557.1600000              0.0000490        
  4   1093.5100000              0.0001900        
  5    506.1610000              0.0006290        
  6    247.1390000              0.0018960        
  7    125.4150000              0.0049400        
  8     65.6512000              0.0112840        
  9     35.3079000              0.0199750        
 10     19.4260000              0.0286520        
 11     10.8438000              0.0234470        
 12      6.0435900             -0.0101570        
 13      3.3024500             -0.0737810        
 14      1.7638900             -0.1060330        
 15      0.9213860             -0.1072140        
 16      0.4603730              0.0388870        
 17      0.1836130              0.3560020        
 18      0.0758570              0.5256190        
P   18
  1  21254.0000000              0.0000030        
  2   6741.1400000              0.0000160        
  3   2557.1600000              0.0000720        
  4   1093.5100000              0.0002850        
  5    506.1610000              0.0009310        
  6    247.1390000              0.0028370        
  7    125.4150000              0.0073090        
  8     65.6512000              0.0168900        
  9     35.3079000              0.0294880        
 10     19.4260000              0.0433150        
 11     10.8438000              0.0342620        
 12      6.0435900             -0.0126420        
 13      3.3024500             -0.1153800        
 14      1.7638900             -0.1597990        
 15      0.9213860             -0.1624660        
 16      0.4603730              0.1157490        
 17      0.1836130              0.6334080        
 18      0.0758570              0.3848220        
P   19
  1  86947.3000000              0.0000010        
  2  21254.0000000              0.0000050        
  3   6741.1400000              0.0000350        
  4   2557.1600000              0.0001480        
  5   1093.5100000              0.0006300        
  6    506.1610000              0.0019130        
  7    247.1390000              0.0062820        
  8    125.4150000              0.0150250        
  9     65.6512000              0.0376700        
 10     35.3079000              0.0595210        
 11     19.4260000              0.1023020        
 12     10.8438000              0.0667160        
 13      6.0435900             -0.0046980        
 14      3.3024500             -0.3942540        
 15      1.7638900             -0.4102480        
 16      0.9213860             -0.0101410        
 17      0.4603730              1.1891730        
 18      0.1836130             -0.0476880        
 19      0.0758570             -0.7406230        
P   19
  1  86947.3000000              0.0000010        
  2  21254.0000000              0.0000080        
  3   6741.1400000              0.0000390        
  4   2557.1600000              0.0002240        
  5   1093.5100000              0.0006930        
  6    506.1610000              0.0028800        
  7    247.1390000              0.0069440        
  8    125.4150000              0.0227470        
  9     65.6512000              0.0406250        
 10     35.3079000              0.0966580        
 11     19.4260000              0.0922040        
 12     10.8438000              0.2132970        
 13      6.0435900             -0.2060540        
 14      3.3024500             -0.6970400        
 15      1.7638900             -0.5861790        
 16      0.9213860              2.0953970        
 17      0.4603730             -0.6206040        
 18      0.1836130             -1.2761030        
 19      0.0758570              1.0949440        
P   19
  1  86947.3000000              0.0000010        
  2  21254.0000000              0.0000100        
  3   6741.1400000              0.0000570        
  4   2557.1600000              0.0002980        
  5   1093.5100000              0.0010240        
  6    506.1610000              0.0038480        
  7    247.1390000              0.0103190        
  8    125.4150000              0.0307110        
  9     65.6512000              0.0617990        
 10     35.3079000              0.1300020        
 11     19.4260000              0.1521010        
 12     10.8438000              0.3802740        
 13      6.0435900             -0.8124970        
 14      3.3024500             -1.5336760        
 15      1.7638900              2.7453080        
 16      0.9213860             -0.1935220        
 17      0.4603730             -2.1517710        
 18      0.1836130              2.2005390        
 19      0.0758570             -1.0191770        
P   1
  1      0.0311470              1.0000000        
P   1
  1      9.9818000              1.0000000        
P   1
  1      3.1702000              1.0000000        
D   11
  1    489.1150000              0.0001610        
  2    147.2080000              0.0015040        
  3     57.1278000              0.0082640        
  4     25.0429000              0.0303080        
  5     11.6672000              0.0833100        
  6      5.6825000              0.1734770        
  7      2.8132500              0.2614830        
  8      1.3773300              0.2996800        
  9      0.6565340              0.2695640        
 10      0.3007000              0.1786260        
 11      0.1301870              0.0691950        
D   11
  1    489.1150000             -0.0001770        
  2    147.2080000             -0.0016620        
  3     57.1278000             -0.0091670        
  4     25.0429000             -0.0338130        
  5     11.6672000             -0.0952530        
  6      5.6825000             -0.2009730        
  7      2.8132500             -0.2716650        
  8      1.3773300             -0.1618990        
  9      0.6565340              0.1633340        
 10      0.3007000              0.4360160        
 11      0.1301870              0.3688740        
D   11
  1    489.1150000              0.0002550        
  2    147.2080000              0.0024170        
  3     57.1278000              0.0133600        
  4     25.0429000              0.0501130        
  5     11.6672000              0.1462150        
  6      5.6825000              0.3074050        
  7      2.8132500              0.2670510        
  8      1.3773300             -0.2621310        
  9      0.6565340             -0.6319990        
 10      0.3007000             -0.0025160        
 11      0.1301870              0.6017010        
D   11
  1    489.1150000             -0.0003430        
  2    147.2080000             -0.0033700        
  3     57.1278000             -0.0182450        
  4     25.0429000             -0.0707720        
  5     11.6672000             -0.2178620        
  6      5.6825000             -0.4774330        
  7      2.8132500              0.1101250        
  8      1.3773300              1.0166160        
  9      0.6565340             -0.3807830        
 10      0.3007000             -0.8475000        
 11      0.1301870              0.5934410        
D   11
  1    489.1150000             -0.0004800        
  2    147.2080000             -0.0041140        
  3     57.1278000             -0.0251280        
  4     25.0429000             -0.0908760        
  5     11.6672000             -0.3569300        
  6      5.6825000             -0.4983040        
  7      2.8132500              1.2870220        
  8      1.3773300             -0.1020050        
  9      0.6565340             -1.4530250        
 10      0.3007000              1.4203760        
 11      0.1301870             -0.2129640        
D   1
  1      0.0515820              1.0000000        
D   1
  1      7.0959000              1.0000000        
D   1
  1      4.3150000              1.0000000        
F   1
  1     11.0527000              1.0000000        
F   1
  1      4.8693000              1.0000000        
F   1
  1      2.1452000              1.0000000        
F   1
  1      0.9451000              1.0000000        
F   1
  1      0.3175000              1.0000000        
G   1
  1      7.5673000              1.0000000        
G   1
  1      3.6967000              1.0000000        
G   1
  1      1.8059000              1.0000000        
G   1
  1      0.6657000              1.0000000        
H   1
  1      6.9319000              1.0000000        
H   1
  1      3.2742000              1.0000000        
H   1
  1      1.3156000              1.0000000        
I   1
  1      7.0632000              1.0000000        
I   1
  1      3.1502000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: Co
data:
COBALT
S   27
  1      1.61030E+08            8.662183E-08     
  2      2.87558E+07            5.771763E-07     
  3      6.42324E+06            3.338777E-06     
  4      1.72120E+06            1.525639E-05     
  5 533994.0000000              5.896429E-05     
  6 186194.0000000              0.0001992702     
  7  71201.7000000              0.0006077789     
  8  29276.2000000              0.001710961      
  9  12742.3000000              0.004517474      
 10   5800.5100000              0.01127782       
 11   2736.9600000              0.02661227       
 12   1329.9900000              0.05860637       
 13    662.6110000              0.1169482        
 14    337.4150000              0.1999746        
 15    175.2340000              0.2643784        
 16     92.6434000              0.2249341        
 17     49.7576000              0.0990624        
 18     27.0728000              0.05071482       
 19     14.8610000              0.08902685       
 20      8.1812100              0.07586152       
 21      4.4794100              0.02214222       
 22      2.4119100              0.001717531      
 23      1.2584400             -5.409407E-06     
 24      0.6312340             -6.718433E-05     
 25      0.2152970             -7.1786E-07       
 26      0.1185100              6.03256E-06      
 27      0.0572090              6.126313E-06     
S   27
  1      1.61030E+08           -4.556183E-08     
  2      2.87558E+07           -3.035847E-07     
  3      6.42324E+06           -1.756166E-06     
  4      1.72120E+06           -8.024821E-06     
  5 533994.0000000             -3.101768E-05     
  6 186194.0000000             -0.0001048428     
  7  71201.7000000             -0.0003199314     
  8  29276.2000000             -0.0009016105     
  9  12742.3000000             -0.00238639       
 10   5800.5100000             -0.0059881        
 11   2736.9600000             -0.01428063       
 12   1329.9900000             -0.03211732       
 13    662.6110000             -0.06678496       
 14    337.4150000             -0.1236623        
 15    175.2340000             -0.1908018        
 16     92.6434000             -0.2115468        
 17     49.7576000             -0.09922228       
 18     27.0728000              0.1722946        
 19     14.8610000              0.4619215        
 20      8.1812100              0.3996247        
 21      4.4794100              0.1162798        
 22      2.4119100              0.008604498      
 23      1.2584400             -0.001265293      
 24      0.6312340             -0.0007648586     
 25      0.2152970             -6.404352E-05     
 26      0.1185100              6.372632E-05     
 27      0.0572090              1.662965E-05     
S   27
  1      1.61030E+08            1.041562E-08     
  2      2.87558E+07            6.941461E-08     
  3      6.42324E+06            4.01447E-07      
  4      1.72120E+06            1.835009E-06     
  5 533994.0000000              7.090429E-06     
  6 186194.0000000              2.398084E-05     
  7  71201.7000000              7.316286E-05     
  8  29276.2000000              0.0002064944     
  9  12742.3000000              0.000547093      
 10   5800.5100000              0.001379359      
 11   2736.9600000              0.003311503      
 12   1329.9900000              0.007570774      
 13    662.6110000              0.01617381       
 14    337.4150000              0.03158299       
 15    175.2340000              0.05307111       
 16     92.6434000              0.06689319       
 17     49.7576000              0.03338852       
 18     27.0728000             -0.08553213       
 19     14.8610000             -0.2983211        
 20      8.1812100             -0.3720681        
 21      4.4794100             -0.03313281       
 22      2.4119100              0.4476713        
 23      1.2584400              0.5711223        
 24      0.6312340              0.2346370        
 25      0.2152970              0.01505834       
 26      0.1185100             -0.003444353      
 27      0.0572090              0.003212369      
S   27
  1      1.61030E+08           -2.200797E-09     
  2      2.87558E+07           -1.46685E-08      
  3      6.42324E+06           -8.482259E-08     
  4      1.72120E+06           -3.877784E-07     
  5 533994.0000000             -1.498105E-06     
  6 186194.0000000             -5.067913E-06     
  7  71201.7000000             -1.545763E-05     
  8  29276.2000000             -4.36422E-05      
  9  12742.3000000             -0.0001155867     
 10   5800.5100000             -0.0002915733     
 11   2736.9600000             -0.0006997388     
 12   1329.9900000             -0.001601143      
 13    662.6110000             -0.003420234      
 14    337.4150000             -0.006691847      
 15    175.2340000             -0.01125825       
 16     92.6434000             -0.01427562       
 17     49.7576000             -0.007134768      
 18     27.0728000              0.01848341       
 19     14.8610000              0.06724484       
 20      8.1812100              0.08704356       
 21      4.4794100              0.004998014      
 22      2.4119100             -0.1238556        
 23      1.2584400             -0.1989520        
 24      0.6312340             -0.1759940        
 25      0.2152970              0.0794452        
 26      0.1185100              0.4024933        
 27      0.0572090              0.5034063        
S   27
  1      1.61030E+08           -4.305752E-09     
  2      2.87558E+07           -2.848385E-08     
  3      6.42324E+06           -1.662977E-07     
  4      1.72120E+06           -7.515459E-07     
  5 533994.0000000             -2.944684E-06     
  6 186194.0000000             -9.789564E-06     
  7  71201.7000000             -3.050378E-05     
  8  29276.2000000             -8.391909E-05     
  9  12742.3000000             -0.0002292077     
 10   5800.5100000             -0.0005578224     
 11   2736.9600000             -0.001395052      
 12   1329.9900000             -0.003045922      
 13    662.6110000             -0.006873444      
 14    337.4150000             -0.0125977        
 15    175.2340000             -0.02314866       
 16     92.6434000             -0.02548397       
 17     49.7576000             -0.01958046       
 18     27.0728000              0.04772897       
 19     14.8610000              0.1149297        
 20      8.1812100              0.2257042        
 21      4.4794100             -0.06554148       
 22      2.4119100             -0.2493425        
 23      1.2584400             -0.6686389        
 24      0.6312340              0.2041108        
 25      0.2152970              1.2279070        
 26      0.1185100              0.1857518        
 27      0.0572090             -0.4763281        
S   27
  1      1.61030E+08           -7.60024E-09      
  2      2.87558E+07           -5.006064E-08     
  3      6.42324E+06           -2.938904E-07     
  4      1.72120E+06           -1.319357E-06     
  5 533994.0000000             -5.21171E-06      
  6 186194.0000000             -1.715261E-05     
  7  71201.7000000             -5.410968E-05     
  8  29276.2000000             -0.0001466455     
  9  12742.3000000             -0.000407724      
 10   5800.5100000             -0.0009719138     
 11   2736.9600000             -0.002489639      
 12   1329.9900000             -0.005291021      
 13    662.6110000             -0.01233031       
 14    337.4150000             -0.02177919       
 15    175.2340000             -0.04215306       
 16     92.6434000             -0.04281763       
 17     49.7576000             -0.04064818       
 18     27.0728000              0.09666274       
 19     14.8610000              0.1952451        
 20      8.1812100              0.5139452        
 21      4.4794100             -0.2545005        
 22      2.4119100             -0.9219539        
 23      1.2584400             -1.0086430        
 24      0.6312340              2.2646620        
 25      0.2152970              0.5803464        
 26      0.1185100             -2.1053590        
 27      0.0572090              0.08909444       
S   27
  1      1.61030E+08            9.197016E-09     
  2      2.87558E+07            6.187033E-08     
  3      6.42324E+06            3.535327E-07     
  4      1.72120E+06            1.639554E-06     
  5 533994.0000000              6.223594E-06     
  6 186194.0000000              2.151491E-05     
  7  71201.7000000              6.389719E-05     
  8  29276.2000000              0.000186321      
  9  12742.3000000              0.0004749694     
 10   5800.5100000              0.001252974      
 11   2736.9600000              0.002859209      
 12   1329.9900000              0.006940624      
 13    662.6110000              0.01389573       
 14    337.4150000              0.02959972       
 15    175.2340000              0.04516314       
 16     92.6434000              0.06841808       
 17     49.7576000              0.01839713       
 18     27.0728000             -0.05186229       
 19     14.8610000             -0.3974522        
 20      8.1812100             -0.6606775        
 21      4.4794100              0.5215581        
 22      2.4119100              2.8381460        
 23      1.2584400             -2.9706580        
 24      0.6312340             -0.8507557        
 25      0.2152970              4.2455590        
 26      0.1185100             -2.9372930        
 27      0.0572090             -1.1409540        
S   27
  1      1.61030E+08           -1.070534E-08     
  2      2.87558E+07           -7.038714E-08     
  3      6.42324E+06           -4.141923E-07     
  4      1.72120E+06           -1.854049E-06     
  5 533994.0000000             -7.350041E-06     
  6 186194.0000000             -2.408411E-05     
  7  71201.7000000             -7.638731E-05     
  8  29276.2000000             -0.0002056945     
  9  12742.3000000             -0.0005763721     
 10   5800.5100000             -0.001362515      
 11   2736.9600000             -0.003527424      
 12   1329.9900000             -0.007424293      
 13    662.6110000             -0.01758255       
 14    337.4150000             -0.03075095       
 15    175.2340000             -0.06133217       
 16     92.6434000             -0.06129559       
 17     49.7576000             -0.06543693       
 18     27.0728000              0.1523938        
 19     14.8610000              0.3484988        
 20      8.1812100              1.6044000        
 21      4.4794100             -3.2744650        
 22      2.4119100             -1.4492520        
 23      1.2584400              7.5471700        
 24      0.6312340             -6.9914700        
 25      0.2152970              3.1552020        
 26      0.1185100              0.9784141        
 27      0.0572090             -3.6433640        
S   1
  1      0.0271660              1.0000000        
S   1
  1      7.3519000              1.0000000        
S   1
  1      2.6228000              1.0000000        
P   19
  1  97512.6000000              0.0000020        
  2  23815.1000000              0.0000210        
  3   7540.4300000              0.0001300        
  4   2854.0800000              0.0006050        
  5   1217.6900000              0.0023310        
  6    562.5150000              0.0078070        
  7    274.2740000              0.0230890        
  8    139.1140000              0.0599080        
  9     72.8598000              0.1311200        
 10     39.2448000              0.2283230        
 11     21.6430000              0.3033890        
 12     12.1149000              0.2735320        
 13      6.7691200              0.1339910        
 14      3.7052800              0.0255160        
 15      1.9790100             -0.0006900        
 16      1.0312700             -0.0018610        
 17      0.5136090             -0.0007880        
 18      0.2042640             -0.0000480        
 19      0.0838780             -0.0000020        
P   19
  1  97512.6000000             -0.0000010        
  2  23815.1000000             -0.0000070        
  3   7540.4300000             -0.0000460        
  4   2854.0800000             -0.0002150        
  5   1217.6900000             -0.0008320        
  6    562.5150000             -0.0028010        
  7    274.2740000             -0.0083730        
  8    139.1140000             -0.0221600        
  9     72.8598000             -0.0500430        
 10     39.2448000             -0.0905020        
 11     21.6430000             -0.1266680        
 12     12.1149000             -0.1113190        
 13      6.7691200              0.0327050        
 14      3.7052800              0.2641890        
 15      1.9790100              0.4016030        
 16      1.0312700              0.3244220        
 17      0.5136090              0.1213180        
 18      0.2042640              0.0108150        
 19      0.0838780             -0.0002510        
P   18
  1  23815.1000000              0.0000020        
  2   7540.4300000              0.0000100        
  3   2854.0800000              0.0000470        
  4   1217.6900000              0.0001850        
  5    562.5150000              0.0006130        
  6    274.2740000              0.0018600        
  7    139.1140000              0.0048640        
  8     72.8598000              0.0111750        
  9     39.2448000              0.0199110        
 10     21.6430000              0.0288090        
 11     12.1149000              0.0240900        
 12      6.7691200             -0.0086610        
 13      3.7052800             -0.0729530        
 14      1.9790100             -0.1066760        
 15      1.0312700             -0.1079120        
 16      0.5136090              0.0396150        
 17      0.2042640              0.3560400        
 18      0.0838780              0.5249090        
P   18
  1  23815.1000000              0.0000030        
  2   7540.4300000              0.0000160        
  3   2854.0800000              0.0000730        
  4   1217.6900000              0.0002900        
  5    562.5150000              0.0009510        
  6    274.2740000              0.0029220        
  7    139.1140000              0.0075360        
  8     72.8598000              0.0175660        
  9     39.2448000              0.0307700        
 10     21.6430000              0.0458540        
 11     12.1149000              0.0367890        
 12      6.7691200             -0.0107860        
 13      3.7052800             -0.1231490        
 14      1.9790100             -0.1705170        
 15      1.0312700             -0.1595630        
 16      0.5136090              0.1356510        
 17      0.2042640              0.6254930        
 18      0.0838780              0.3770670        
P   19
  1  97512.6000000              0.0000010        
  2  23815.1000000              0.0000050        
  3   7540.4300000              0.0000350        
  4   2854.0800000              0.0001480        
  5   1217.6900000              0.0006340        
  6    562.5150000              0.0019350        
  7    274.2740000              0.0063830        
  8    139.1140000              0.0153400        
  9     72.8598000              0.0386540        
 10     39.2448000              0.0615060        
 11     21.6430000              0.1063540        
 12     12.1149000              0.0726590        
 13      6.7691200              0.0002670        
 14      3.7052800             -0.4227860        
 15      1.9790100             -0.4236170        
 16      1.0312700              0.0611960        
 17      0.5136090              1.1410350        
 18      0.2042640             -0.0707680        
 19      0.0838780             -0.7197110        
P   19
  1  97512.6000000              0.0000010        
  2  23815.1000000              0.0000080        
  3   7540.4300000              0.0000380        
  4   2854.0800000              0.0002170        
  5   1217.6900000              0.0006900        
  6    562.5150000              0.0028260        
  7    274.2740000              0.0069830        
  8    139.1140000              0.0225410        
  9     72.8598000              0.0413350        
 10     39.2448000              0.0964860        
 11     21.6430000              0.0963110        
 12     12.1149000              0.2187580        
 13      6.7691200             -0.1991620        
 14      3.7052800             -0.7578960        
 15      1.9790100             -0.4881940        
 16      1.0312700              2.0656540        
 17      0.5136090             -0.6901820        
 18      0.2042640             -1.2064820        
 19      0.0838780              1.0635780        
P   19
  1  97512.6000000              0.0000010        
  2  23815.1000000              0.0000110        
  3   7540.4300000              0.0000540        
  4   2854.0800000              0.0003070        
  5   1217.6900000              0.0009720        
  6    562.5150000              0.0040050        
  7    274.2740000              0.0099110        
  8    139.1140000              0.0323030        
  9     72.8598000              0.0594730        
 10     39.2448000              0.1408890        
 11     21.6430000              0.1393220        
 12     12.1149000              0.4563840        
 13      6.7691200             -0.9863130        
 14      3.7052800             -1.4009310        
 15      1.9790100              2.8281690        
 16      1.0312700             -0.4544190        
 17      0.5136090             -1.9262680        
 18      0.2042640              2.0851170        
 19      0.0838780             -0.9653770        
P   1
  1      0.0341420              1.0000000        
P   1
  1     11.1981000              1.0000000        
P   1
  1      3.6195000              1.0000000        
D   11
  1    495.2480000              0.0001950        
  2    149.0380000              0.0018200        
  3     57.8728000              0.0098600        
  4     25.3796000              0.0354170        
  5     11.8594000              0.0948820        
  6      5.7963000              0.1886510        
  7      2.8727500              0.2703950        
  8      1.4078360              0.2963470        
  9      0.6724070              0.2565590        
 10      0.3088350              0.1640550        
 11      0.1342970              0.0605670        
D   11
  1    495.2480000             -0.0002260        
  2    149.0380000             -0.0021170        
  3     57.8728000             -0.0115060        
  4     25.3796000             -0.0416730        
  5     11.8594000             -0.1148500        
  6      5.7963000             -0.2300360        
  7      2.8727500             -0.2787220        
  8      1.4078360             -0.1090440        
  9      0.6724070              0.2309180        
 10      0.3088350              0.4341780        
 11      0.1342970              0.3146810        
D   11
  1    495.2480000              0.0002980        
  2    149.0380000              0.0028410        
  3     57.8728000              0.0153800        
  4     25.3796000              0.0569320        
  5     11.8594000              0.1620180        
  6      5.7963000              0.3251240        
  7      2.8727500              0.2071440        
  8      1.4078360             -0.3687400        
  9      0.6724070             -0.5808490        
 10      0.3088350              0.1267060        
 11      0.1342970              0.5876060        
D   11
  1    495.2480000             -0.0004190        
  2    149.0380000             -0.0040790        
  3     57.8728000             -0.0218950        
  4     25.3796000             -0.0830310        
  5     11.8594000             -0.2568910        
  6      5.7963000             -0.5037510        
  7      2.8727500              0.3497610        
  8      1.4078360              0.9348700        
  9      0.6724070             -0.6383940        
 10      0.3088350             -0.6372560        
 11      0.1342970              0.6254560        
D   11
  1    495.2480000             -0.0006500        
  2    149.0380000             -0.0046330        
  3     57.8728000             -0.0325190        
  4     25.3796000             -0.1010780        
  5     11.8594000             -0.4650190        
  6      5.7963000             -0.3186010        
  7      2.8727500              1.5149910        
  8      1.4078360             -0.7612670        
  9      0.6724070             -0.9671680        
 10      0.3088350              1.4433300        
 11      0.1342970             -0.4742000        
D   1
  1      0.0536190              1.0000000        
D   1
  1      8.0232000              1.0000000        
D   1
  1      4.9182000              1.0000000        
F   1
  1     12.5751000              1.0000000        
F   1
  1      5.5772000              1.0000000        
F   1
  1      2.4735000              1.0000000        
F   1
  1      1.0970000              1.0000000        
F   1
  1      0.3726000              1.0000000        
G   1
  1      8.7634000              1.0000000        
G   1
  1      4.3101000              1.0000000        
G   1
  1      2.1198000              1.0000000        
G   1
  1      0.7941000              1.0000000        
H   1
  1      7.8826000              1.0000000        
H   1
  1      3.7674000              1.0000000        
H   1
  1      1.5513000              1.0000000        
I   1
  1      8.0070000              1.0000000        
I   1
  1      3.6950000              1.0000000        


name: cc-pwCV5Z-NR
description: 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
elt: Ni
data:
NICKEL
S   27
  1      1.68793E+08            9.544814E-08     
  2      3.01369E+07            6.361561E-07     
  3      6.73075E+06            3.680573E-06     
  4      1.80337E+06            1.682095E-05     
  5 559438.0000000              6.501477E-05     
  6 195064.0000000              0.0002197031     
  7  74600.7000000              0.0006699143     
  8  30681.7000000              0.001884806      
  9  13360.3000000              0.004971862      
 10   6086.1600000              0.01239603       
 11   2874.6200000              0.02919925       
 12   1398.7200000              0.06417304       
 13    697.9810000              0.1278067        
 14    356.1100000              0.2183849        
 15    185.3460000              0.2897629        
 16     98.2221000              0.2502011        
 17     52.8834000              0.1091251        
 18     28.8424000              0.02418062       
 19     15.8664000              0.02017083       
 20      8.7493300              0.0158454        
 21      4.7948200              0.004573713      
 22      2.5812400              0.000536685      
 23      1.3445000              0.0003285652     
 24      0.6723740              0.0001056374     
 25      0.2246400              1.152728E-05     
 26      0.1201920             -4.982873E-06     
 27      0.0581540              2.888491E-06     
S   27
  1      1.68793E+08           -3.340483E-08     
  2      3.01369E+07           -2.226369E-07     
  3      6.73075E+06           -1.288145E-06     
  4      1.80337E+06           -5.887072E-06     
  5 559438.0000000             -2.275726E-05     
  6 195064.0000000             -7.691942E-05     
  7  74600.7000000             -0.000234707      
  8  30681.7000000             -0.0006612896     
  9  13360.3000000             -0.001750303      
 10   6086.1600000             -0.004393952      
 11   2874.6200000             -0.01049957       
 12   1398.7200000             -0.02373066       
 13    697.9810000             -0.04989615       
 14    356.1100000             -0.09438365       
 15    185.3460000             -0.1511186        
 16     98.2221000             -0.1753137        
 17     52.8834000             -0.07893694       
 18     28.8424000              0.1862733        
 19     15.8664000              0.4711517        
 20      8.7493300              0.3940073        
 21      4.7948200              0.1124290        
 22      2.5812400              0.01373033       
 23      1.3445000              0.005757963      
 24      0.6723740              0.002067697      
 25      0.2246400              0.0001166264     
 26      0.1201920             -2.380527E-05     
 27      0.0581540              6.345831E-06     
S   27
  1      1.68793E+08            1.123242E-08     
  2      3.01369E+07            7.487631E-08     
  3      6.73075E+06            4.331184E-07     
  4      1.80337E+06            1.980033E-06     
  5 559438.0000000              7.651521E-06     
  6 195064.0000000              2.587536E-05     
  7  74600.7000000              7.89247E-05      
  8  30681.7000000              0.0002226061     
  9  13360.3000000              0.0005892384     
 10   6086.1600000              0.001483283      
 11   2874.6200000              0.003553731      
 12   1398.7200000              0.00810015       
 13    697.9810000              0.01724042       
 14    356.1100000              0.03348912       
 15    185.3460000              0.05585983       
 16     98.2221000              0.06942521       
 17     52.8834000              0.03279768       
 18     28.8424000             -0.09364737       
 19     15.8664000             -0.3127333        
 20      8.7493300             -0.3726099        
 21      4.7948200             -0.01765121       
 22      2.5812400              0.4580760        
 23      1.3445000              0.5616617        
 24      0.6723740              0.2239313        
 25      0.2246400              0.01414205       
 26      0.1201920             -0.0004402952     
 27      0.0581540              0.007001775      
S   27
  1      1.68793E+08           -2.340836E-09     
  2      3.01369E+07           -1.560568E-08     
  3      6.73075E+06           -9.025955E-08     
  4      1.80337E+06           -4.126875E-07     
  5 559438.0000000             -1.594488E-06     
  6 195064.0000000             -5.393313E-06     
  7  74600.7000000             -1.644642E-05     
  8  30681.7000000             -4.640303E-05     
  9  13360.3000000             -0.0001227884     
 10   6086.1600000             -0.0003092679     
 11   2874.6200000             -0.0007407537     
 12   1398.7200000             -0.00169022       
 13    697.9810000             -0.003598265      
 14    356.1100000             -0.007007654      
 15    185.3460000             -0.01171488       
 16     98.2221000             -0.01467085       
 17     52.8834000             -0.006949957      
 18     28.8424000              0.02016183       
 19     15.8664000              0.07054184       
 20      8.7493300              0.08743265       
 21      4.7948200              0.0008925969     
 22      2.5812400             -0.1284879        
 23      1.3445000             -0.1992698        
 24      0.6723740             -0.1687038        
 25      0.2246400              0.09663179       
 26      0.1201920              0.4091717        
 27      0.0581540              0.4865605        
S   27
  1      1.68793E+08           -4.519782E-09     
  2      3.01369E+07           -2.990036E-08     
  3      6.73075E+06           -1.74651E-07      
  4      1.80337E+06           -7.891321E-07     
  5 559438.0000000             -3.093527E-06     
  6 195064.0000000             -1.027782E-05     
  7  74600.7000000             -3.203877E-05     
  8  30681.7000000             -8.801093E-05     
  9  13360.3000000             -0.0002404162     
 10   6086.1600000             -0.0005834537     
 11   2874.6200000             -0.00145867       
 12   1398.7200000             -0.003169439      
 13    697.9810000             -0.007146736      
 14    356.1100000             -0.01299317       
 15    185.3460000             -0.02384859       
 16     98.2221000             -0.02566345       
 17     52.8834000             -0.01953197       
 18     28.8424000              0.05137546       
 19     15.8664000              0.1179712        
 20      8.7493300              0.2305182        
 21      4.7948200             -0.07602184       
 22      2.5812400             -0.2736418        
 23      1.3445000             -0.6668219        
 24      0.6723740              0.2779595        
 25      0.2246400              1.1848110        
 26      0.1201920              0.1453091        
 27      0.0581540             -0.4475209        
S   27
  1      1.68793E+08           -7.967881E-09     
  2      3.01369E+07           -5.251486E-08     
  3      6.73075E+06           -3.082074E-07     
  4      1.80337E+06           -1.384629E-06     
  5 559438.0000000             -5.466127E-06     
  6 195064.0000000             -1.800365E-05     
  7  74600.7000000             -5.672168E-05     
  8  30681.7000000             -0.0001538124     
  9  13360.3000000             -0.0004266789     
 10   6086.1600000             -0.001017047      
 11   2874.6200000             -0.002596287      
 12   1398.7200000             -0.005509995      
 13    697.9810000             -0.01278063       
 14    356.1100000             -0.02249312       
 15    185.3460000             -0.04323339       
 16     98.2221000             -0.04327035       
 17     52.8834000             -0.04001807       
 18     28.8424000              0.1014123        
 19     15.8664000              0.1995643        
 20      8.7493300              0.5337974        
 21      4.7948200             -0.2848026        
 22      2.5812400             -1.0086260        
 23      1.3445000             -0.8589707        
 24      0.6723740              2.2571350        
 25      0.2246400              0.3158366        
 26      0.1201920             -1.8931340        
 27      0.0581540              0.1382195        
S   27
  1      1.68793E+08            9.963678E-09     
  2      3.01369E+07            6.665402E-08     
  3      6.73075E+06            3.837692E-07     
  4      1.80337E+06            1.764347E-06     
  5 559438.0000000              6.771079E-06     
  6 195064.0000000              2.309426E-05     
  7  74600.7000000              6.971023E-05     
  8  30681.7000000              0.0001991457     
  9  13360.3000000              0.0005193445     
 10   6086.1600000              0.001331023      
 11   2874.6200000              0.003128397      
 12   1398.7200000              0.007307415      
 13    697.9810000              0.01519845       
 14    356.1100000              0.03067699       
 15    185.3460000              0.04966778       
 16     98.2221000              0.06716041       
 17     52.8834000              0.02675145       
 18     28.8424000             -0.07690265       
 19     15.8664000             -0.3660499        
 20      8.7493300             -0.8930662        
 21      4.7948200              0.9868359        
 22      2.5812400              2.7140040        
 23      1.3445000             -3.5491840        
 24      0.6723740             -0.1082087        
 25      0.2246400              3.7403580        
 26      0.1201920             -2.9469910        
 27      0.0581540             -0.7564774        
S   27
  1      1.68793E+08            1.108501E-08     
  2      3.01369E+07            7.142717E-08     
  3      6.73075E+06            4.312448E-07     
  4      1.80337E+06            1.872599E-06     
  5 559438.0000000              7.704611E-06     
  6 195064.0000000              2.410281E-05     
  7  74600.7000000              8.084296E-05     
  8  30681.7000000              0.0002030273     
  9  13360.3000000              0.0006163052     
 10   6086.1600000              0.00132153       
 11   2874.6200000              0.003807283      
 12   1398.7200000              0.007035083      
 13    697.9810000              0.01919484       
 14    356.1100000              0.02784042       
 15    185.3460000              0.06926812       
 16     98.2221000              0.04334989       
 17     52.8834000              0.1003238        
 18     28.8424000             -0.2282821        
 19     15.8664000             -0.1788302        
 20      8.7493300             -2.1632840        
 21      4.7948200              4.6768300        
 22      2.5812400             -0.5082154        
 23      1.3445000             -6.1630500        
 24      0.6723740              6.7552350        
 25      0.2246400             -4.1776870        
 26      0.1201920              0.6315692        
 27      0.0581540              2.6580060        
S   1
  1      0.0277230              1.0000000        
S   1
  1      8.2682000              1.0000000        
S   1
  1      2.9925000              1.0000000        
P   19
  1 104158.0000000              0.0000020        
  2  25289.1000000              0.0000220        
  3   7974.0600000              0.0001360        
  4   3013.0100000              0.0006310        
  5   1286.4100000              0.0024210        
  6    595.8550000              0.0080490        
  7    291.6560000              0.0236160        
  8    148.5440000              0.0608610        
  9     78.0737000              0.1326030        
 10     42.1478000              0.2304730        
 11     23.2599000              0.3051620        
 12     13.0121000              0.2713690        
 13      7.2639900              0.1296230        
 14      3.9735700              0.0240140        
 15      2.1215600             -0.0003590        
 16      1.1051500             -0.0014620        
 17      0.5499500             -0.0006140        
 18      0.2107400             -0.0000300        
 19      0.0847310             -0.0000010        
P   19
  1 104158.0000000             -0.0000010        
  2  25289.1000000             -0.0000080        
  3   7974.0600000             -0.0000490        
  4   3013.0100000             -0.0002270        
  5   1286.4100000             -0.0008730        
  6    595.8550000             -0.0029190        
  7    291.6560000             -0.0086590        
  8    148.5440000             -0.0227740        
  9     78.0737000             -0.0512130        
 10     42.1478000             -0.0925330        
 11     23.2599000             -0.1290760        
 12     13.0121000             -0.1101780        
 13      7.2639900              0.0409760        
 14      3.9735700              0.2728100        
 15      2.1215600              0.4016420        
 16      1.1051500              0.3161390        
 17      0.5499500              0.1168000        
 18      0.2107400              0.0100110        
 19      0.0847310             -0.0004900        
P   18
  1  25289.1000000              0.0000020        
  2   7974.0600000              0.0000100        
  3   3013.0100000              0.0000450        
  4   1286.4100000              0.0001770        
  5    595.8550000              0.0005840        
  6    291.6560000              0.0017620        
  7    148.5440000              0.0045630        
  8     78.0737000              0.0104840        
  9     42.1478000              0.0185790        
 10     23.2599000              0.0269710        
 11     13.0121000              0.0214740        
 12      7.2639900             -0.0095980        
 13      3.9735700             -0.0691480        
 14      2.1215600             -0.0955710        
 15      1.1051500             -0.0989250        
 16      0.5499500              0.0364500        
 17      0.2107400              0.3447120        
 18      0.0847310              0.5277500        
P   18
  1  25289.1000000              0.0000030        
  2   7974.0600000              0.0000200        
  3   3013.0100000              0.0000900        
  4   1286.4100000              0.0003670        
  5    595.8550000              0.0011620        
  6    291.6560000              0.0036420        
  7    148.5440000              0.0090810        
  8     78.0737000              0.0217340        
  9     42.1478000              0.0366690        
 10     23.2599000              0.0574590        
 11     13.0121000              0.0404440        
 12      7.2639900             -0.0122870        
 13      3.9735700             -0.1720000        
 14      2.1215600             -0.1964310        
 15      1.1051500             -0.1609770        
 16      0.5499500              0.2715720        
 17      0.2107400              0.6358310        
 18      0.0847310              0.2721880        
P   19
  1 104158.0000000              0.0000010        
  2  25289.1000000              0.0000050        
  3   7974.0600000              0.0000380        
  4   3013.0100000              0.0001590        
  5   1286.4100000              0.0006800        
  6    595.8550000              0.0020540        
  7    291.6560000              0.0067570        
  8    148.5440000              0.0160650        
  9     78.0737000              0.0405400        
 10     42.1478000              0.0640660        
 11     23.2599000              0.1113860        
 12     13.0121000              0.0739190        
 13      7.2639900             -0.0105620        
 14      3.9735700             -0.4813110        
 15      2.1215600             -0.3964750        
 16      1.1051500              0.2149210        
 17      0.5499500              1.0646580        
 18      0.2107400             -0.2559500        
 19      0.0847310             -0.6598570        
P   19
  1 104158.0000000              0.0000010        
  2  25289.1000000              0.0000080        
  3   7974.0600000              0.0000420        
  4   3013.0100000              0.0002340        
  5   1286.4100000              0.0007520        
  6    595.8550000              0.0030100        
  7    291.6560000              0.0074940        
  8    148.5440000              0.0237130        
  9     78.0737000              0.0440050        
 10     42.1478000              0.1004120        
 11     23.2599000              0.1054620        
 12     13.0121000              0.2291670        
 13      7.2639900             -0.2527370        
 14      3.9735700             -0.8566420        
 15      2.1215600             -0.2477960        
 16      1.1051500              2.1207050        
 17      0.5499500             -1.0861120        
 18      0.2107400             -0.8818430        
 19      0.0847310              1.0128000        
P   19
  1 104158.0000000              0.0000010        
  2  25289.1000000              0.0000120        
  3   7974.0600000              0.0000570        
  4   3013.0100000              0.0003470        
  5   1286.4100000              0.0010250        
  6    595.8550000              0.0044820        
  7    291.6560000              0.0102930        
  8    148.5440000              0.0357430        
  9     78.0737000              0.0609110        
 10     42.1478000              0.1565060        
 11     23.2599000              0.1436090        
 12     13.0121000              0.5343820        
 13      7.2639900             -1.4083180        
 14      3.9735700             -0.9573860        
 15      2.1215600              3.1038920        
 16      1.1051500             -1.3693890        
 17      0.5499500             -1.1437640        
 18      0.2107400              1.7910530        
 19      0.0847310             -1.0027610        
P   1
  1      0.0339020              1.0000000        
P   1
  1     12.4234000              1.0000000        
P   1
  1      4.0755000              1.0000000        
D   11
  1    568.8665000              0.0001770        
  2    171.2501000              0.0016650        
  3     66.4919500              0.0091530        
  4     29.2054100              0.0334810        
  5     13.6784800              0.0909020        
  6      6.6978800              0.1833980        
  7      3.3258500              0.2663610        
  8      1.6314800              0.2945410        
  9      0.7790140              0.2588860        
 10      0.3575460              0.1730030        
 11      0.1551630              0.0702410        
D   11
  1    568.8665000             -0.0001870        
  2    171.2501000             -0.0017630        
  3     66.4919500             -0.0097180        
  4     29.2054100             -0.0357770        
  5     13.6784800             -0.0994580        
  6      6.6978800             -0.2028120        
  7      3.3258500             -0.2604240        
  8      1.6314800             -0.1462650        
  9      0.7790140              0.1412140        
 10      0.3575460              0.4004590        
 11      0.1551630              0.4007580        
D   11
  1    568.8665000             -0.0002700        
  2    171.2501000             -0.0025840        
  3     66.4919500             -0.0142000        
  4     29.2054100             -0.0531960        
  5     13.6784800             -0.1524600        
  6      6.6978800             -0.3182580        
  7      3.3258500             -0.2569500        
  8      1.6314800              0.2828580        
  9      0.7790140              0.6045360        
 10      0.3575460              0.0384770        
 11      0.1551630             -0.5667860        
D   11
  1    568.8665000             -0.0003750        
  2    171.2501000             -0.0038030        
  3     66.4919500             -0.0201480        
  4     29.2054100             -0.0793150        
  5     13.6784800             -0.2408380        
  6      6.6978800             -0.5200670        
  7      3.3258500              0.2694850        
  8      1.6314800              0.9484220        
  9      0.7790140             -0.4613840        
 10      0.3575460             -0.7282930        
 11      0.1551630              0.4956350        
D   11
  1    568.8665000             -0.0005660        
  2    171.2501000             -0.0042150        
  3     66.4919500             -0.0290040        
  4     29.2054100             -0.0931450        
  5     13.6784800             -0.4227470        
  6      6.6978800             -0.4171620        
  7      3.3258500              1.4691090        
  8      1.6314800             -0.5187500        
  9      0.7790140             -1.1373440        
 10      0.3575460              1.3353250        
 11      0.1551630             -0.2368740        
D   1
  1      0.0614020              1.0000000        
D   1
  1      8.9439000              1.0000000        
D   1
  1      5.5224000              1.0000000        
F   1
  1     14.2413000              1.0000000        
F   1
  1      6.3783000              1.0000000        
F   1
  1      2.8566000              1.0000000        
F   1
  1      1.2794000              1.0000000        
F   1
  1      0.4437000              1.0000000        
G   1
  1     10.2136000              1.0000000        
G   1
  1      5.0730000              1.0000000        
G   1
  1      2.5197000              1.0000000        
G   1
  1      0.9633000              1.0000000        
H   1
  1      8.9661000              1.0000000        
H   1
  1      4.3556000              1.0000000        
H   1
  1      1.8526000              1.0000000        
I   1
  1      9.0151000              1.0000000        
I   1
  1      4.3549000              1.0000000        


