diff --git a/basis/aug-cc-pvtz+3s3p3d_C2H2 b/basis/aug-cc-pvtz+3s3p3d_C2H2 new file mode 100644 index 0000000..96ffa6e --- /dev/null +++ b/basis/aug-cc-pvtz+3s3p3d_C2H2 @@ -0,0 +1,4785 @@ +# +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version 2.1.2+1869.g5f3148a9.dirty +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: aug-cc-pVTZ +# Description: aug-cc-pVTZ +# Role: orbital +# Version: 1 (Data from ccRepo/Grant Hill) +#---------------------------------------------------------------------- + + +BASIS "ao basis" PRINT +#BASIS SET: (8s,3p,2d) -> [4s,3p,2d] +H S + 3.387000E+01 6.068000E-03 + 5.095000E+00 4.530800E-02 + 1.159000E+00 2.028220E-01 + 3.258000E-01 5.039030E-01 + 1.027000E-01 3.834210E-01 +H S + 3.258000E-01 1.000000E+00 +H S + 1.027000E-01 1.000000E+00 +H S + 0.0252600 1.0000000 +H P + 1.407000E+00 1.000000E+00 +H P + 3.880000E-01 1.000000E+00 +H P + 0.1020000 1.0000000 +H D + 1.057000E+00 1.0000000 +H D + 0.2470000 1.0000000 +#BASIS SET: (9s,3p,2d) -> [4s,3p,2d] +He S + 2.340000E+02 2.587000E-03 + 3.516000E+01 1.953300E-02 + 7.989000E+00 9.099800E-02 + 2.212000E+00 2.720500E-01 + 6.669000E-01 4.780650E-01 + 2.089000E-01 3.077370E-01 +He S + 6.669000E-01 1.000000E+00 +He S + 2.089000E-01 1.000000E+00 +He S + 0.0513800 1.0000000 +He P + 3.044000E+00 1.000000E+00 +He P + 7.580000E-01 1.000000E+00 +He P + 0.1993000 1.0000000 +He D + 1.965000E+00 1.0000000 +He D + 0.4592000 1.0000000 +#BASIS SET: (25s,8p,3d,2f) -> [5s,4p,3d,2f] +Li S + 5.988000E+03 1.330000E-04 + 8.989000E+02 1.025000E-03 + 2.059000E+02 5.272000E-03 + 5.924000E+01 2.092900E-02 + 1.987000E+01 6.634000E-02 + 7.406000E+00 1.657750E-01 + 2.930000E+00 3.150380E-01 + 1.189000E+00 3.935230E-01 + 4.798000E-01 1.908700E-01 + 7.509000E-02 5.414000E-03 + 2.832000E-02 -1.328000E-03 +Li S + 5.988000E+03 -2.100000E-05 + 8.989000E+02 -1.610000E-04 + 2.059000E+02 -8.200000E-04 + 5.924000E+01 -3.326000E-03 + 1.987000E+01 -1.051900E-02 + 7.406000E+00 -2.809700E-02 + 2.930000E+00 -5.593600E-02 + 1.189000E+00 -9.923700E-02 + 4.798000E-01 -1.121890E-01 + 7.509000E-02 5.678890E-01 + 2.832000E-02 5.303820E-01 +Li S + 7.509000E-02 1.000000E+00 +Li S + 2.832000E-02 1.000000E+00 +Li S + 7.600000E-03 1.000000E+00 +Li P + 3.266000E+00 8.630000E-03 + 6.511000E-01 4.753800E-02 + 1.696000E-01 2.097720E-01 + 5.578000E-02 5.285220E-01 + 2.050000E-02 3.827440E-01 +Li P + 5.578000E-02 1.000000E+00 +Li P + 2.050000E-02 1.000000E+00 +Li P + 9.100000E-03 1.000000E+00 +Li D + 1.900000E-01 1.000000E+00 +Li D + 7.250000E-02 1.000000E+00 +Li D + 4.280000E-02 1.000000E+00 +Li F + 1.270000E-01 1.0000000 +Li F + 8.120000E-02 1.000000E+00 +#BASIS SET: (25s,8p,3d,2f) -> [5s,4p,3d,2f] +Be S + 6.863000E+03 2.360000E-04 + 1.030000E+03 1.826000E-03 + 2.347000E+02 9.452000E-03 + 6.656000E+01 3.795700E-02 + 2.169000E+01 1.199650E-01 + 7.734000E+00 2.821620E-01 + 2.916000E+00 4.274040E-01 + 1.130000E+00 2.662780E-01 + 2.577000E-01 1.819300E-02 + 1.101000E-01 -7.275000E-03 + 4.409000E-02 1.903000E-03 +Be S + 6.863000E+03 -4.300000E-05 + 1.030000E+03 -3.330000E-04 + 2.347000E+02 -1.736000E-03 + 6.656000E+01 -7.012000E-03 + 2.169000E+01 -2.312600E-02 + 7.734000E+00 -5.813800E-02 + 2.916000E+00 -1.145560E-01 + 1.130000E+00 -1.359080E-01 + 2.577000E-01 2.280260E-01 + 1.101000E-01 5.774410E-01 + 4.409000E-02 3.178730E-01 +Be S + 2.577000E-01 1.000000E+00 +Be S + 4.409000E-02 1.000000E+00 +Be S + 1.470000E-02 1.000000E+00 +Be P + 7.436000E+00 1.073600E-02 + 1.577000E+00 6.285400E-02 + 4.352000E-01 2.481800E-01 + 1.438000E-01 5.236990E-01 + 4.994000E-02 3.534250E-01 +Be P + 1.438000E-01 1.000000E+00 +Be P + 4.994000E-02 1.000000E+00 +Be P + 9.300000E-03 1.000000E+00 +Be D + 3.493000E-01 1.000000E+00 +Be D + 1.724000E-01 1.000000E+00 +Be D + 5.880000E-02 1.000000E+00 +Be F + 3.423000E-01 1.0000000 +Be F + 1.188000E-01 1.000000E+00 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +B S + 5.473000E+03 5.550000E-04 + 8.209000E+02 4.291000E-03 + 1.868000E+02 2.194900E-02 + 5.283000E+01 8.444100E-02 + 1.708000E+01 2.385570E-01 + 5.999000E+00 4.350720E-01 + 2.208000E+00 3.419550E-01 + 5.879000E-01 3.685600E-02 + 2.415000E-01 -9.545000E-03 + 8.610000E-02 2.368000E-03 +B S + 5.473000E+03 -1.120000E-04 + 8.209000E+02 -8.680000E-04 + 1.868000E+02 -4.484000E-03 + 5.283000E+01 -1.768300E-02 + 1.708000E+01 -5.363900E-02 + 5.999000E+00 -1.190050E-01 + 2.208000E+00 -1.658240E-01 + 5.879000E-01 1.201070E-01 + 2.415000E-01 5.959810E-01 + 8.610000E-02 4.110210E-01 +B S + 5.879000E-01 1.000000E+00 +B S + 8.610000E-02 1.000000E+00 +B S + 0.0291400 1.0000000 +B P + 1.205000E+01 1.311800E-02 + 2.613000E+00 7.989600E-02 + 7.475000E-01 2.772750E-01 + 2.385000E-01 5.042700E-01 + 7.698000E-02 3.536800E-01 +B P + 2.385000E-01 1.000000E+00 +B P + 7.698000E-02 1.000000E+00 +B P + 0.0209600 1.0000000 +B D + 6.610000E-01 1.000000E+00 +B D + 1.990000E-01 1.000000E+00 +B D + 0.0604000 1.0000000 +B F + 4.900000E-01 1.0000000 +B F + 0.1630000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +C S + 8.236000E+03 5.310000E-04 + 1.235000E+03 4.108000E-03 + 2.808000E+02 2.108700E-02 + 7.927000E+01 8.185300E-02 + 2.559000E+01 2.348170E-01 + 8.997000E+00 4.344010E-01 + 3.319000E+00 3.461290E-01 + 9.059000E-01 3.937800E-02 + 3.643000E-01 -8.983000E-03 + 1.285000E-01 2.385000E-03 +C S + 8.236000E+03 -1.130000E-04 + 1.235000E+03 -8.780000E-04 + 2.808000E+02 -4.540000E-03 + 7.927000E+01 -1.813300E-02 + 2.559000E+01 -5.576000E-02 + 8.997000E+00 -1.268950E-01 + 3.319000E+00 -1.703520E-01 + 9.059000E-01 1.403820E-01 + 3.643000E-01 5.986840E-01 + 1.285000E-01 3.953890E-01 +C S + 9.059000E-01 1.000000E+00 +C S + 1.285000E-01 1.000000E+00 +C S + 0.0440200 1.0000000 +C P + 1.871000E+01 1.403100E-02 + 4.133000E+00 8.686600E-02 + 1.200000E+00 2.902160E-01 + 3.827000E-01 5.010080E-01 + 1.209000E-01 3.434060E-01 +C P + 3.827000E-01 1.000000E+00 +C P + 1.209000E-01 1.000000E+00 +C P + 0.0356900 1.0000000 +C D + 1.097000E+00 1.000000E+00 +C D + 3.180000E-01 1.000000E+00 +C D + 0.1000000 1.0000000 +C F + 7.610000E-01 1.0000000 +C F + 0.2680000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +N S + 1.142000E+04 5.230000E-04 + 1.712000E+03 4.045000E-03 + 3.893000E+02 2.077500E-02 + 1.100000E+02 8.072700E-02 + 3.557000E+01 2.330740E-01 + 1.254000E+01 4.335010E-01 + 4.644000E+00 3.474720E-01 + 1.293000E+00 4.126200E-02 + 5.118000E-01 -8.508000E-03 + 1.787000E-01 2.384000E-03 +N S + 1.142000E+04 -1.150000E-04 + 1.712000E+03 -8.950000E-04 + 3.893000E+02 -4.624000E-03 + 1.100000E+02 -1.852800E-02 + 3.557000E+01 -5.733900E-02 + 1.254000E+01 -1.320760E-01 + 4.644000E+00 -1.725100E-01 + 1.293000E+00 1.518140E-01 + 5.118000E-01 5.999440E-01 + 1.787000E-01 3.874620E-01 +N S + 1.293000E+00 1.000000E+00 +N S + 1.787000E-01 1.000000E+00 +N S + 0.0576000 1.0000000 +N P + 2.663000E+01 1.467000E-02 + 5.948000E+00 9.176400E-02 + 1.742000E+00 2.986830E-01 + 5.550000E-01 4.984870E-01 + 1.725000E-01 3.370230E-01 +N P + 5.550000E-01 1.000000E+00 +N P + 1.725000E-01 1.000000E+00 +N P + 0.0491000 1.0000000 +N D + 1.654000E+00 1.000000E+00 +N D + 4.690000E-01 1.000000E+00 +N D + 0.1510000 1.0000000 +N F + 1.093000E+00 1.0000000 +N F + 0.3640000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +O S + 1.533000E+04 5.080000E-04 + 2.299000E+03 3.929000E-03 + 5.224000E+02 2.024300E-02 + 1.473000E+02 7.918100E-02 + 4.755000E+01 2.306870E-01 + 1.676000E+01 4.331180E-01 + 6.207000E+00 3.502600E-01 + 1.752000E+00 4.272800E-02 + 6.882000E-01 -8.154000E-03 + 2.384000E-01 2.381000E-03 +O S + 1.533000E+04 -1.150000E-04 + 2.299000E+03 -8.950000E-04 + 5.224000E+02 -4.636000E-03 + 1.473000E+02 -1.872400E-02 + 4.755000E+01 -5.846300E-02 + 1.676000E+01 -1.364630E-01 + 6.207000E+00 -1.757400E-01 + 1.752000E+00 1.609340E-01 + 6.882000E-01 6.034180E-01 + 2.384000E-01 3.787650E-01 +O S + 1.752000E+00 1.000000E+00 +O S + 2.384000E-01 1.000000E+00 +O S + 0.0737600 1.0000000 +O P + 3.446000E+01 1.592800E-02 + 7.749000E+00 9.974000E-02 + 2.280000E+00 3.104920E-01 + 7.156000E-01 4.910260E-01 + 2.140000E-01 3.363370E-01 +O P + 7.156000E-01 1.000000E+00 +O P + 2.140000E-01 1.000000E+00 +O P + 0.0597400 1.0000000 +O D + 2.314000E+00 1.000000E+00 +O D + 6.450000E-01 1.000000E+00 +O D + 0.2140000 1.0000000 +O F + 1.428000E+00 1.0000000 +O F + 0.5000000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +F S + 1.950000E+04 5.070000E-04 + 2.923000E+03 3.923000E-03 + 6.645000E+02 2.020000E-02 + 1.875000E+02 7.901000E-02 + 6.062000E+01 2.304390E-01 + 2.142000E+01 4.328720E-01 + 7.950000E+00 3.499640E-01 + 2.257000E+00 4.323300E-02 + 8.815000E-01 -7.892000E-03 + 3.041000E-01 2.384000E-03 +F S + 1.950000E+04 -1.170000E-04 + 2.923000E+03 -9.120000E-04 + 6.645000E+02 -4.717000E-03 + 1.875000E+02 -1.908600E-02 + 6.062000E+01 -5.965500E-02 + 2.142000E+01 -1.400100E-01 + 7.950000E+00 -1.767820E-01 + 2.257000E+00 1.716250E-01 + 8.815000E-01 6.050430E-01 + 3.041000E-01 3.695120E-01 +F S + 2.257000E+00 1.000000E+00 +F S + 3.041000E-01 1.000000E+00 +F S + 0.0915800 1.0000000 +F P + 4.388000E+01 1.666500E-02 + 9.926000E+00 1.044720E-01 + 2.930000E+00 3.172600E-01 + 9.132000E-01 4.873430E-01 + 2.672000E-01 3.346040E-01 +F P + 9.132000E-01 1.000000E+00 +F P + 2.672000E-01 1.000000E+00 +F P + 0.0736100 1.0000000 +F D + 3.107000E+00 1.000000E+00 +F D + 8.550000E-01 1.000000E+00 +F D + 0.2920000 1.0000000 +F F + 1.917000E+00 1.0000000 +F F + 0.7240000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +Ne S + 2.435000E+04 5.020000E-04 + 3.650000E+03 3.881000E-03 + 8.296000E+02 1.999700E-02 + 2.340000E+02 7.841800E-02 + 7.561000E+01 2.296760E-01 + 2.673000E+01 4.327220E-01 + 9.927000E+00 3.506420E-01 + 2.836000E+00 4.391100E-02 + 1.102000E+00 -7.645000E-03 + 3.782000E-01 2.375000E-03 +Ne S + 2.435000E+04 -1.180000E-04 + 3.650000E+03 -9.150000E-04 + 8.296000E+02 -4.737000E-03 + 2.340000E+02 -1.923300E-02 + 7.561000E+01 -6.036900E-02 + 2.673000E+01 -1.425080E-01 + 9.927000E+00 -1.777100E-01 + 2.836000E+00 1.773520E-01 + 1.102000E+00 6.058360E-01 + 3.782000E-01 3.651090E-01 +Ne S + 2.836000E+00 1.000000E+00 +Ne S + 3.782000E-01 1.000000E+00 +Ne S + 0.1133000 1.0000000 +Ne P + 5.470000E+01 1.715100E-02 + 1.243000E+01 1.076560E-01 + 3.679000E+00 3.216810E-01 + 1.143000E+00 4.852320E-01 + 3.300000E-01 3.325840E-01 +Ne P + 1.143000E+00 1.000000E+00 +Ne P + 3.300000E-01 1.000000E+00 +Ne P + 0.0917500 1.0000000 +Ne D + 4.014000E+00 1.000000E+00 +Ne D + 1.096000E+00 1.000000E+00 +Ne D + 0.3860000 1.0000000 +Ne F + 2.544000E+00 1.0000000 +Ne F + 1.0840000 1.0000000 +#BASIS SET: (51s,23p,3d,2f) -> [6s,5p,3d,2f] +Na S + 4.230000E+05 1.806180E-05 + 6.334000E+04 1.404300E-04 + 1.441000E+04 7.384380E-04 + 4.077000E+03 3.111820E-03 + 1.328000E+03 1.120810E-02 + 4.786000E+02 3.528280E-02 + 1.862000E+02 9.598970E-02 + 7.692000E+01 2.137350E-01 + 3.332000E+01 3.486880E-01 + 1.500000E+01 3.245660E-01 + 6.869000E+00 1.126330E-01 + 2.683000E+00 7.067970E-03 + 1.109000E+00 5.980100E-04 + 4.540000E-01 2.041300E-04 + 6.015000E-02 -5.308700E-06 + 2.382000E-02 1.826050E-06 +Na S + 4.230000E+05 -4.406530E-06 + 6.334000E+04 -3.434430E-05 + 1.441000E+04 -1.801140E-04 + 4.077000E+03 -7.639000E-04 + 1.328000E+03 -2.752480E-03 + 4.786000E+02 -8.860160E-03 + 1.862000E+02 -2.479390E-02 + 7.692000E+01 -6.059950E-02 + 3.332000E+01 -1.164460E-01 + 1.500000E+01 -1.624370E-01 + 6.869000E+00 -4.388910E-02 + 2.683000E+00 3.379170E-01 + 1.109000E+00 5.613470E-01 + 4.540000E-01 2.452400E-01 + 6.015000E-02 4.067540E-03 + 2.382000E-02 -1.267460E-03 +Na S + 4.230000E+05 6.630190E-07 + 6.334000E+04 5.157690E-06 + 1.441000E+04 2.712500E-05 + 4.077000E+03 1.146350E-04 + 1.328000E+03 4.151180E-04 + 4.786000E+02 1.329780E-03 + 1.862000E+02 3.755950E-03 + 7.692000E+01 9.140250E-03 + 3.332000E+01 1.798590E-02 + 1.500000E+01 2.514770E-02 + 6.869000E+00 7.635220E-03 + 2.683000E+00 -6.145890E-02 + 1.109000E+00 -1.157210E-01 + 4.540000E-01 -1.589060E-01 + 6.015000E-02 6.264060E-01 + 2.382000E-02 4.754020E-01 +Na S + 4.540000E-01 1.000000E+00 +Na S + 2.382000E-02 1.000000E+00 +Na S + 6.700000E-03 1.000000E+00 +Na P + 2.433000E+02 2.243920E-03 + 5.739000E+01 1.739970E-02 + 1.810000E+01 7.741250E-02 + 6.575000E+00 2.191020E-01 + 2.521000E+00 3.785220E-01 + 9.607000E-01 3.949020E-01 + 3.512000E-01 1.604240E-01 + 9.827000E-02 2.333110E-03 + 3.734000E-02 1.995360E-03 + 1.500000E-02 -7.773440E-04 +Na P + 2.433000E+02 -2.224010E-04 + 5.739000E+01 -1.742770E-03 + 1.810000E+01 -7.754560E-03 + 6.575000E+00 -2.251870E-02 + 2.521000E+00 -3.843300E-02 + 9.607000E-01 -4.501770E-02 + 3.512000E-01 -1.921320E-02 + 9.827000E-02 1.826970E-01 + 3.734000E-02 5.578970E-01 + 1.500000E-02 3.730220E-01 +Na P + 3.734000E-02 1.000000E+00 +Na P + 1.500000E-02 1.000000E+00 +Na P + 1.000000E-02 1.000000E+00 +Na D + 1.473000E-01 1.000000E+00 +Na D + 6.230000E-02 1.000000E+00 +Na D + 2.250000E-02 1.000000E+00 +Na F + 1.284000E-01 1.0000000 +Na F + 7.000000E-02 1.000000E+00 +#BASIS SET: (48s,23p,3d,2f) -> [6s,5p,3d,2f] +Mg S + 1.649000E+05 7.299290E-05 + 2.471000E+04 5.666520E-04 + 5.628000E+03 2.962690E-03 + 1.596000E+03 1.229620E-02 + 5.210000E+02 4.273240E-02 + 1.880000E+02 1.230130E-01 + 7.301000E+01 2.748320E-01 + 2.990000E+01 4.018180E-01 + 1.254000E+01 2.646970E-01 + 4.306000E+00 3.326120E-02 + 1.826000E+00 -4.413350E-03 + 7.417000E-01 2.060240E-03 + 1.457000E-01 -8.384700E-04 + 7.612000E-02 7.081950E-04 + 3.310000E-02 -2.006020E-04 +Mg S + 1.649000E+05 -1.842480E-05 + 2.471000E+04 -1.435000E-04 + 5.628000E+03 -7.487100E-04 + 1.596000E+03 -3.144070E-03 + 5.210000E+02 -1.104810E-02 + 1.880000E+02 -3.360580E-02 + 7.301000E+01 -8.259460E-02 + 2.990000E+01 -1.593140E-01 + 1.254000E+01 -1.528880E-01 + 4.306000E+00 1.908490E-01 + 1.826000E+00 5.799640E-01 + 7.417000E-01 3.720290E-01 + 1.457000E-01 2.116910E-02 + 7.612000E-02 -1.193440E-02 + 3.310000E-02 2.773290E-03 +Mg S + 1.649000E+05 3.551760E-06 + 2.471000E+04 2.764200E-05 + 5.628000E+03 1.444040E-04 + 1.596000E+03 6.057440E-04 + 5.210000E+02 2.135270E-03 + 1.880000E+02 6.499340E-03 + 7.301000E+01 1.614460E-02 + 2.990000E+01 3.157660E-02 + 1.254000E+01 3.163740E-02 + 4.306000E+00 -4.391400E-02 + 1.826000E+00 -1.510930E-01 + 7.417000E-01 -2.176680E-01 + 1.457000E-01 2.598070E-01 + 7.612000E-02 5.472450E-01 + 3.310000E-02 3.259100E-01 +Mg S + 1.457000E-01 1.000000E+00 +Mg S + 3.310000E-02 1.000000E+00 +Mg S + 1.200000E-02 1.000000E+00 +Mg P + 3.169000E+02 2.075320E-03 + 7.486000E+01 1.628690E-02 + 2.372000E+01 7.386970E-02 + 8.669000E+00 2.142970E-01 + 3.363000E+00 3.821540E-01 + 1.310000E+00 3.981780E-01 + 4.911000E-01 1.528780E-01 + 2.364000E-01 -4.375400E-03 + 8.733000E-02 6.295820E-03 + 3.237000E-02 -1.567690E-03 +Mg P + 3.169000E+02 -3.297270E-04 + 7.486000E+01 -2.587540E-03 + 2.372000E+01 -1.191200E-02 + 8.669000E+00 -3.502270E-02 + 3.363000E+00 -6.399680E-02 + 1.310000E+00 -7.044360E-02 + 4.911000E-01 -3.758360E-02 + 2.364000E-01 1.770430E-01 + 8.733000E-02 5.667070E-01 + 3.237000E-02 3.961430E-01 +Mg P + 8.733000E-02 1.000000E+00 +Mg P + 3.237000E-02 1.000000E+00 +Mg P + 9.000000E-03 1.000000E+00 +Mg D + 2.998000E-01 1.000000E+00 +Mg D + 1.285000E-01 1.000000E+00 +Mg D + 4.440000E-02 1.000000E+00 +Mg F + 2.417000E-01 1.0000000 +Mg F + 8.650000E-02 1.000000E+00 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Al S + 2.055000E+05 6.788360E-05 + 3.078000E+04 5.271490E-04 + 7.006000E+03 2.762030E-03 + 1.985000E+03 1.147280E-02 + 6.491000E+02 3.981880E-02 + 2.350000E+02 1.150400E-01 + 9.162000E+01 2.608870E-01 + 3.767000E+01 3.963860E-01 + 1.591000E+01 2.845970E-01 + 5.850000E+00 4.445830E-02 + 2.542000E+00 -4.898380E-03 + 1.057000E+00 2.612530E-03 + 2.931000E-01 -1.089150E-03 + 1.455000E-01 7.220680E-04 + 5.650000E-02 -1.784850E-04 +Al S + 2.055000E+05 -1.763770E-05 + 3.078000E+04 -1.371950E-04 + 7.006000E+03 -7.189100E-04 + 1.985000E+03 -3.011460E-03 + 6.491000E+02 -1.060140E-02 + 2.350000E+02 -3.213450E-02 + 9.162000E+01 -8.031560E-02 + 3.767000E+01 -1.567940E-01 + 1.591000E+01 -1.683760E-01 + 5.850000E+00 1.268790E-01 + 2.542000E+00 5.614940E-01 + 1.057000E+00 4.366130E-01 + 2.931000E-01 3.572930E-02 + 1.455000E-01 -1.145630E-02 + 5.650000E-02 2.202010E-03 +Al S + 2.055000E+05 4.073150E-06 + 3.078000E+04 3.165660E-05 + 7.006000E+03 1.661160E-04 + 1.985000E+03 6.949920E-04 + 6.491000E+02 2.455110E-03 + 2.350000E+02 7.445980E-03 + 9.162000E+01 1.882530E-02 + 3.767000E+01 3.727720E-02 + 1.591000E+01 4.194960E-02 + 5.850000E+00 -3.543750E-02 + 2.542000E+00 -1.751320E-01 + 1.057000E+00 -2.762030E-01 + 2.931000E-01 1.087290E-01 + 1.455000E-01 6.528090E-01 + 5.650000E-02 3.945870E-01 +Al S + 2.931000E-01 1.000000E+00 +Al S + 5.650000E-02 1.000000E+00 +Al S + 0.0221000 1.0000000 +Al P + 4.444000E+02 1.627860E-03 + 1.051000E+02 1.306870E-02 + 3.347000E+01 6.123410E-02 + 1.233000E+01 1.878700E-01 + 4.869000E+00 3.604520E-01 + 1.961000E+00 4.084540E-01 + 7.834000E-01 1.886400E-01 + 1.888000E-01 9.765140E-03 + 5.557000E-02 -1.150570E-03 +Al P + 4.444000E+02 -2.863410E-04 + 1.051000E+02 -2.423080E-03 + 3.347000E+01 -1.086580E-02 + 1.233000E+01 -3.643070E-02 + 4.869000E+00 -6.410740E-02 + 1.961000E+00 -9.722390E-02 + 7.834000E-01 1.474370E-02 + 1.888000E-01 5.034480E-01 + 5.557000E-02 5.979840E-01 +Al P + 7.834000E-01 1.000000E+00 +Al P + 5.557000E-02 1.000000E+00 +Al P + 0.0146000 1.0000000 +Al D + 3.330000E-01 1.000000E+00 +Al D + 1.090000E-01 1.000000E+00 +Al D + 0.0356000 1.0000000 +Al F + 2.440000E-01 1.0000000 +Al F + 0.0858000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Si S + 2.549000E+05 6.251010E-05 + 3.819000E+04 4.855530E-04 + 8.690000E+03 2.545160E-03 + 2.462000E+03 1.058660E-02 + 8.048000E+02 3.687870E-02 + 2.913000E+02 1.074790E-01 + 1.136000E+02 2.479360E-01 + 4.675000E+01 3.909270E-01 + 1.982000E+01 3.020260E-01 + 7.708000E+00 5.592360E-02 + 3.340000E+00 -4.024060E-03 + 1.402000E+00 2.580300E-03 + 4.387000E-01 -1.038210E-03 + 2.070000E-01 6.079300E-04 + 7.944000E-02 -1.540220E-04 +Si S + 2.549000E+05 -1.663700E-05 + 3.819000E+04 -1.293100E-04 + 8.690000E+03 -6.788280E-04 + 2.462000E+03 -2.841170E-03 + 8.048000E+02 -1.005510E-02 + 2.913000E+02 -3.057740E-02 + 1.136000E+02 -7.772560E-02 + 4.675000E+01 -1.542360E-01 + 1.982000E+01 -1.803680E-01 + 7.708000E+00 7.982180E-02 + 3.340000E+00 5.474410E-01 + 1.402000E+00 4.801190E-01 + 4.387000E-01 4.748460E-02 + 2.070000E-01 -1.069960E-02 + 7.944000E-02 2.198710E-03 +Si S + 2.549000E+05 4.262570E-06 + 3.819000E+04 3.310620E-05 + 8.690000E+03 1.740150E-04 + 2.462000E+03 7.275740E-04 + 8.048000E+02 2.583330E-03 + 2.913000E+02 7.863540E-03 + 1.136000E+02 2.021550E-02 + 4.675000E+01 4.073200E-02 + 1.982000E+01 4.993580E-02 + 7.708000E+00 -2.493960E-02 + 3.340000E+00 -1.903500E-01 + 1.402000E+00 -3.183500E-01 + 4.387000E-01 9.480360E-02 + 2.070000E-01 6.811800E-01 + 7.944000E-02 3.956720E-01 +Si S + 4.387000E-01 1.000000E+00 +Si S + 7.944000E-02 1.000000E+00 +Si S + 0.0330000 1.0000000 +Si P + 4.815000E+02 1.920450E-03 + 1.139000E+02 1.535520E-02 + 3.623000E+01 7.139910E-02 + 1.334000E+01 2.130520E-01 + 5.252000E+00 3.903540E-01 + 2.120000E+00 3.937210E-01 + 8.561000E-01 1.325650E-01 + 2.528000E-01 3.956300E-03 + 7.889000E-02 3.316240E-04 +Si P + 4.815000E+02 -4.052200E-04 + 1.139000E+02 -3.358960E-03 + 3.623000E+01 -1.528600E-02 + 1.334000E+01 -4.892180E-02 + 5.252000E+00 -8.550080E-02 + 2.120000E+00 -1.121370E-01 + 8.561000E-01 6.182740E-02 + 2.528000E-01 5.519190E-01 + 7.889000E-02 5.234920E-01 +Si P + 8.561000E-01 1.000000E+00 +Si P + 7.889000E-02 1.000000E+00 +Si P + 0.0237000 1.0000000 +Si D + 4.810000E-01 1.000000E+00 +Si D + 1.590000E-01 1.000000E+00 +Si D + 0.0556000 1.0000000 +Si F + 3.360000E-01 1.0000000 +Si F + 0.1250000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +P S + 3.124000E+05 5.769600E-05 + 4.680000E+04 4.482960E-04 + 1.065000E+04 2.349390E-03 + 3.018000E+03 9.782650E-03 + 9.868000E+02 3.414670E-02 + 3.574000E+02 1.002040E-01 + 1.396000E+02 2.343720E-01 + 5.763000E+01 3.824340E-01 + 2.460000E+01 3.180880E-01 + 1.012000E+01 7.077880E-02 + 4.283000E+00 -1.817990E-03 + 1.805000E+00 2.161800E-03 + 6.158000E-01 -8.347420E-04 + 2.782000E-01 4.322970E-04 + 1.055000E-01 -1.142510E-04 +P S + 3.124000E+05 -1.567090E-05 + 4.680000E+04 -1.217240E-04 + 1.065000E+04 -6.396720E-04 + 3.018000E+03 -2.674260E-03 + 9.868000E+02 -9.498310E-03 + 3.574000E+02 -2.893490E-02 + 1.396000E+02 -7.451210E-02 + 5.763000E+01 -1.499380E-01 + 2.460000E+01 -1.894670E-01 + 1.012000E+01 3.632700E-02 + 4.283000E+00 5.288160E-01 + 1.805000E+00 5.191150E-01 + 6.158000E-01 6.055470E-02 + 2.782000E-01 -9.256950E-03 + 1.055000E-01 2.103720E-03 +P S + 3.124000E+05 4.306310E-06 + 4.680000E+04 3.341940E-05 + 1.065000E+04 1.758850E-04 + 3.018000E+03 7.343400E-04 + 9.868000E+02 2.617750E-03 + 3.574000E+02 7.978520E-03 + 1.396000E+02 2.079400E-02 + 5.763000E+01 4.244460E-02 + 2.460000E+01 5.634360E-02 + 1.012000E+01 -1.273580E-02 + 4.283000E+00 -1.964950E-01 + 1.805000E+00 -3.535550E-01 + 6.158000E-01 7.414070E-02 + 2.782000E-01 7.009120E-01 + 1.055000E-01 4.047390E-01 +P S + 6.158000E-01 1.000000E+00 +P S + 1.055000E-01 1.000000E+00 +P S + 0.0409000 1.0000000 +P P + 5.049000E+02 2.337280E-03 + 1.194000E+02 1.854100E-02 + 3.796000E+01 8.496930E-02 + 1.395000E+01 2.446150E-01 + 5.457000E+00 4.227660E-01 + 2.177000E+00 3.684390E-01 + 8.010000E-01 7.727340E-02 + 2.877000E-01 -3.790050E-03 + 9.714000E-02 1.599390E-03 +P P + 5.049000E+02 -5.552360E-04 + 1.194000E+02 -4.459130E-03 + 3.796000E+01 -2.063500E-02 + 1.395000E+01 -6.176940E-02 + 5.457000E+00 -1.089240E-01 + 2.177000E+00 -1.055990E-01 + 8.010000E-01 1.534830E-01 + 2.877000E-01 5.769810E-01 + 9.714000E-02 4.224390E-01 +P P + 8.010000E-01 1.000000E+00 +P P + 9.714000E-02 1.000000E+00 +P P + 0.0307000 1.0000000 +P D + 6.520000E-01 1.000000E+00 +P D + 2.160000E-01 1.000000E+00 +P D + 0.0775000 1.0000000 +P F + 4.520000E-01 1.0000000 +P F + 0.1650000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +S S + 3.741000E+05 5.421400E-05 + 5.605000E+04 4.208550E-04 + 1.276000E+04 2.206980E-03 + 3.615000E+03 9.192580E-03 + 1.183000E+03 3.211230E-02 + 4.288000E+02 9.466830E-02 + 1.678000E+02 2.236300E-01 + 6.947000E+01 3.743930E-01 + 2.984000E+01 3.291080E-01 + 1.272000E+01 8.470380E-02 + 5.244000E+00 4.408510E-04 + 2.219000E+00 1.648270E-03 + 7.767000E-01 -6.223320E-04 + 3.490000E-01 3.013060E-04 + 1.322000E-01 -8.412900E-05 +S S + 3.741000E+05 -1.498370E-05 + 5.605000E+04 -1.161980E-04 + 1.276000E+04 -6.115830E-04 + 3.615000E+03 -2.553700E-03 + 1.183000E+03 -9.087080E-03 + 4.288000E+02 -2.770450E-02 + 1.678000E+02 -7.200200E-02 + 6.947000E+01 -1.464390E-01 + 2.984000E+01 -1.951500E-01 + 1.272000E+01 8.191930E-03 + 5.244000E+00 5.166010E-01 + 2.219000E+00 5.421780E-01 + 7.767000E-01 6.884300E-02 + 3.490000E-01 -9.180720E-03 + 1.322000E-01 2.268320E-03 +S S + 3.741000E+05 4.350660E-06 + 5.605000E+04 3.371400E-05 + 1.276000E+04 1.776740E-04 + 3.615000E+03 7.411160E-04 + 1.183000E+03 2.645910E-03 + 4.288000E+02 8.074870E-03 + 1.678000E+02 2.122760E-02 + 6.947000E+01 4.383230E-02 + 2.984000E+01 6.127160E-02 + 1.272000E+01 -3.615100E-03 + 5.244000E+00 -2.045100E-01 + 2.219000E+00 -3.818710E-01 + 7.767000E-01 8.268440E-02 + 3.490000E-01 7.141470E-01 + 1.322000E-01 3.937910E-01 +S S + 7.767000E-01 1.000000E+00 +S S + 1.322000E-01 1.000000E+00 +S S + 0.0497000 1.0000000 +S P + 5.744000E+02 2.422640E-03 + 1.358000E+02 1.927960E-02 + 4.319000E+01 8.854010E-02 + 1.587000E+01 2.546540E-01 + 6.208000E+00 4.339840E-01 + 2.483000E+00 3.549530E-01 + 8.688000E-01 6.189410E-02 + 3.229000E-01 -5.029770E-03 + 1.098000E-01 2.098130E-03 +S P + 5.744000E+02 -6.201020E-04 + 1.358000E+02 -4.938820E-03 + 4.319000E+01 -2.326470E-02 + 1.587000E+01 -6.851950E-02 + 6.208000E+00 -1.238960E-01 + 2.483000E+00 -9.694990E-02 + 8.688000E-01 2.282150E-01 + 3.229000E-01 5.693940E-01 + 1.098000E-01 3.663020E-01 +S P + 8.688000E-01 1.000000E+00 +S P + 1.098000E-01 1.000000E+00 +S P + 0.0351000 1.0000000 +S D + 8.190000E-01 1.000000E+00 +S D + 2.690000E-01 1.000000E+00 +S D + 0.1010000 1.0000000 +S F + 5.570000E-01 1.0000000 +S F + 0.2180000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Cl S + 4.561000E+05 4.929700E-05 + 6.833000E+04 3.830290E-04 + 1.555000E+04 2.008540E-03 + 4.405000E+03 8.385580E-03 + 1.439000E+03 2.947030E-02 + 5.204000E+02 8.783250E-02 + 2.031000E+02 2.114730E-01 + 8.396000E+01 3.653640E-01 + 3.620000E+01 3.408840E-01 + 1.583000E+01 1.021330E-01 + 6.334000E+00 3.116750E-03 + 2.694000E+00 1.057510E-03 + 9.768000E-01 -3.780000E-04 + 4.313000E-01 1.561360E-04 + 1.625000E-01 -5.141260E-05 +Cl S + 4.561000E+05 -1.383040E-05 + 6.833000E+04 -1.072790E-04 + 1.555000E+04 -5.650830E-04 + 4.405000E+03 -2.361350E-03 + 1.439000E+03 -8.458860E-03 + 5.204000E+02 -2.596380E-02 + 2.031000E+02 -6.863620E-02 + 8.396000E+01 -1.418740E-01 + 3.620000E+01 -1.993190E-01 + 1.583000E+01 -1.956620E-02 + 6.334000E+00 4.997410E-01 + 2.694000E+00 5.637360E-01 + 9.768000E-01 7.903250E-02 + 4.313000E-01 -8.350910E-03 + 1.625000E-01 2.324560E-03 +Cl S + 4.561000E+05 4.185460E-06 + 6.833000E+04 3.243950E-05 + 1.555000E+04 1.711050E-04 + 4.405000E+03 7.141760E-04 + 1.439000E+03 2.567050E-03 + 5.204000E+02 7.885520E-03 + 2.031000E+02 2.108670E-02 + 8.396000E+01 4.422640E-02 + 3.620000E+01 6.516700E-02 + 1.583000E+01 6.030120E-03 + 6.334000E+00 -2.064950E-01 + 2.694000E+00 -4.058710E-01 + 9.768000E-01 7.595580E-02 + 4.313000E-01 7.256610E-01 + 1.625000E-01 3.944230E-01 +Cl S + 9.768000E-01 1.000000E+00 +Cl S + 1.625000E-01 1.000000E+00 +Cl S + 0.0591000 1.0000000 +Cl P + 6.633000E+02 2.404480E-03 + 1.568000E+02 1.921480E-02 + 4.998000E+01 8.850970E-02 + 1.842000E+01 2.560200E-01 + 7.240000E+00 4.369270E-01 + 2.922000E+00 3.503340E-01 + 1.022000E+00 5.854950E-02 + 3.818000E-01 -4.584230E-03 + 1.301000E-01 2.269700E-03 +Cl P + 6.633000E+02 -6.521450E-04 + 1.568000E+02 -5.194450E-03 + 4.998000E+01 -2.469380E-02 + 1.842000E+01 -7.281670E-02 + 7.240000E+00 -1.340300E-01 + 2.922000E+00 -9.477420E-02 + 1.022000E+00 2.622890E-01 + 3.818000E-01 5.646670E-01 + 1.301000E-01 3.412500E-01 +Cl P + 1.022000E+00 1.000000E+00 +Cl P + 1.301000E-01 1.000000E+00 +Cl P + 0.0419000 1.0000000 +Cl D + 1.046000E+00 1.000000E+00 +Cl D + 3.440000E-01 1.000000E+00 +Cl D + 0.1350000 1.0000000 +Cl F + 7.060000E-01 1.0000000 +Cl F + 0.3120000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Ar S + 5.450000E+05 4.558280E-05 + 8.164000E+04 3.541080E-04 + 1.858000E+04 1.857970E-03 + 5.261000E+03 7.768510E-03 + 1.717000E+03 2.742320E-02 + 6.199000E+02 8.238360E-02 + 2.416000E+02 2.012300E-01 + 9.979000E+01 3.567810E-01 + 4.315000E+01 3.495630E-01 + 1.914000E+01 1.182660E-01 + 7.488000E+00 5.601900E-03 + 3.205000E+00 4.834730E-04 + 1.196000E+00 -1.480850E-04 + 5.204000E-01 2.920250E-05 + 1.954000E-01 -2.316040E-05 +Ar S + 5.450000E+05 -1.295510E-05 + 8.164000E+04 -1.004280E-04 + 1.858000E+04 -5.295830E-04 + 5.261000E+03 -2.213960E-03 + 1.717000E+03 -7.968450E-03 + 6.199000E+02 -2.458030E-02 + 2.416000E+02 -6.577980E-02 + 9.979000E+01 -1.379420E-01 + 4.315000E+01 -2.016300E-01 + 1.914000E+01 -4.128340E-02 + 7.488000E+00 4.846800E-01 + 3.205000E+00 5.792240E-01 + 1.196000E+00 8.790830E-02 + 5.204000E-01 -7.275530E-03 + 1.954000E-01 2.328840E-03 +Ar S + 5.450000E+05 4.049900E-06 + 8.164000E+04 3.136910E-05 + 1.858000E+04 1.656460E-04 + 5.261000E+03 6.916620E-04 + 1.717000E+03 2.497900E-03 + 6.199000E+02 7.710740E-03 + 2.416000E+02 2.087140E-02 + 9.979000E+01 4.439650E-02 + 4.315000E+01 6.802240E-02 + 1.914000E+01 1.413500E-02 + 7.488000E+00 -2.074890E-01 + 3.205000E+00 -4.250450E-01 + 1.196000E+00 7.048550E-02 + 5.204000E-01 7.336270E-01 + 1.954000E-01 3.960050E-01 +Ar S + 1.196000E+00 1.000000E+00 +Ar S + 1.954000E-01 1.000000E+00 +Ar S + 0.0685000 1.0000000 +Ar P + 7.618000E+02 2.369760E-03 + 1.802000E+02 1.901990E-02 + 5.750000E+01 8.808070E-02 + 2.124000E+01 2.563770E-01 + 8.388000E+00 4.387110E-01 + 3.416000E+00 3.475690E-01 + 1.206000E+00 5.667400E-02 + 4.523000E-01 -5.238820E-03 + 1.545000E-01 1.643760E-03 +Ar P + 7.618000E+02 -6.672110E-04 + 1.802000E+02 -5.327170E-03 + 5.750000E+01 -2.554940E-02 + 2.124000E+01 -7.571970E-02 + 8.388000E+00 -1.411330E-01 + 3.416000E+00 -9.327680E-02 + 1.206000E+00 2.828720E-01 + 4.523000E-01 5.624500E-01 + 1.545000E-01 3.250590E-01 +Ar P + 1.206000E+00 1.000000E+00 +Ar P + 1.545000E-01 1.000000E+00 +Ar P + 0.0487000 1.0000000 +Ar D + 1.254000E+00 1.000000E+00 +Ar D + 4.100000E-01 1.000000E+00 +Ar D + 0.1690000 1.0000000 +Ar F + 8.900000E-01 1.0000000 +Ar F + 0.4060000 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Sc S + 2.715278E+06 8.147221E-06 + 4.065984E+05 6.334788E-05 + 9.253004E+04 3.330384E-04 + 2.620792E+04 1.404055E-03 + 8.549429E+03 5.081725E-03 + 3.085975E+03 1.626926E-02 + 1.203172E+03 4.624577E-02 + 4.984869E+02 1.137223E-01 + 2.167360E+02 2.257636E-01 + 9.787476E+01 3.106700E-01 + 4.520433E+01 2.191906E-01 + 2.021187E+01 7.215879E-02 + 9.574751E+00 1.187030E-01 + 4.540346E+00 1.220532E-01 + 1.995687E+00 2.136795E-02 + 9.422150E-01 -5.357246E-04 + 4.178450E-01 2.435774E-04 + 9.576100E-02 -8.796617E-05 + 5.135100E-02 7.878246E-05 + 2.387800E-02 -1.637155E-05 +Sc S + 2.715278E+06 -4.722109E-06 + 4.065984E+05 -3.671829E-05 + 9.253004E+04 -1.930883E-04 + 2.620792E+04 -8.146870E-04 + 8.549429E+03 -2.955526E-03 + 3.085975E+03 -9.520035E-03 + 1.203172E+03 -2.746858E-02 + 4.984869E+02 -6.991528E-02 + 2.167360E+02 -1.499251E-01 + 9.787476E+01 -2.459153E-01 + 4.520433E+01 -2.401293E-01 + 2.021187E+01 3.567987E-02 + 9.574751E+00 4.915023E-01 + 4.540346E+00 4.911381E-01 + 1.995687E+00 9.120633E-02 + 9.422150E-01 -5.356723E-03 + 4.178450E-01 8.812836E-04 + 9.576100E-02 -7.605536E-04 + 5.135100E-02 6.340116E-04 + 2.387800E-02 -1.556163E-04 +Sc S + 2.715278E+06 9.139905E-07 + 4.065984E+05 7.108513E-06 + 9.253004E+04 3.738126E-05 + 2.620792E+04 1.578828E-04 + 8.549429E+03 5.737686E-04 + 3.085975E+03 1.859244E-03 + 1.203172E+03 5.433182E-03 + 4.984869E+02 1.425387E-02 + 2.167360E+02 3.246144E-02 + 9.787476E+01 6.003454E-02 + 4.520433E+01 6.916105E-02 + 2.021187E+01 -2.113084E-02 + 9.574751E+00 -2.666832E-01 + 4.540346E+00 -4.367591E-01 + 1.995687E+00 6.498243E-02 + 9.422150E-01 7.009599E-01 + 4.178450E-01 4.515562E-01 + 9.576100E-02 3.011910E-02 + 5.135100E-02 -1.329480E-02 + 2.387800E-02 4.633679E-03 +Sc S + 2.715278E+06 -2.201951E-07 + 4.065984E+05 -1.711419E-06 + 9.253004E+04 -9.008469E-06 + 2.620792E+04 -3.799997E-05 + 8.549429E+03 -1.383227E-04 + 3.085975E+03 -4.473692E-04 + 1.203172E+03 -1.310691E-03 + 4.984869E+02 -3.429860E-03 + 2.167360E+02 -7.847579E-03 + 9.787476E+01 -1.447189E-02 + 4.520433E+01 -1.690669E-02 + 2.021187E+01 5.396115E-03 + 9.574751E+00 6.671062E-02 + 4.540346E+00 1.178356E-01 + 1.995687E+00 -2.738134E-02 + 9.422150E-01 -2.260149E-01 + 4.178450E-01 -3.073539E-01 + 9.576100E-02 2.544054E-01 + 5.135100E-02 5.981590E-01 + 2.387800E-02 3.115202E-01 +Sc S + 2.715278E+06 -3.757238E-07 + 4.065984E+05 -2.981907E-06 + 9.253004E+04 -1.522586E-05 + 2.620792E+04 -6.684686E-05 + 8.549429E+03 -2.313129E-04 + 3.085975E+03 -7.959729E-04 + 1.203172E+03 -2.161961E-03 + 4.984869E+02 -6.206459E-03 + 2.167360E+02 -1.261905E-02 + 9.787476E+01 -2.739459E-02 + 4.520433E+01 -2.336516E-02 + 2.021187E+01 -5.734627E-03 + 9.574751E+00 1.536025E-01 + 4.540346E+00 1.447100E-01 + 1.995687E+00 9.359699E-02 + 9.422150E-01 -8.687730E-01 + 4.178450E-01 2.114597E-02 + 9.576100E-02 2.275498E+00 + 5.135100E-02 -1.190770E+00 + 2.387800E-02 -7.674257E-01 +Sc S + 2.715278E+06 -5.962768E-07 + 4.065984E+05 -4.822853E-06 + 9.253004E+04 -2.395005E-05 + 2.620792E+04 -1.090335E-04 + 8.549429E+03 -3.601944E-04 + 3.085975E+03 -1.311233E-03 + 1.203172E+03 -3.322435E-03 + 4.984869E+02 -1.037520E-02 + 2.167360E+02 -1.892174E-02 + 9.787476E+01 -4.755287E-02 + 4.520433E+01 -2.931692E-02 + 2.021187E+01 -3.090088E-02 + 9.574751E+00 3.074597E-01 + 4.540346E+00 1.803100E-01 + 1.995687E+00 2.358178E-01 + 9.422150E-01 -2.388544E+00 + 4.178450E-01 2.329407E+00 + 9.576100E-02 9.918252E-01 + 5.135100E-02 -3.507240E+00 + 2.387800E-02 2.262804E+00 +Sc S + 2.387800E-02 1.000000E+00 +Sc S + 1.110000E-02 1.000000E+00 +Sc P + 1.059219E+04 4.500000E-05 + 2.507533E+03 4.010000E-04 + 8.144571E+02 2.302000E-03 + 3.115195E+02 1.003700E-02 + 1.319617E+02 3.495400E-02 + 5.998718E+01 9.790900E-02 + 2.866250E+01 2.106800E-01 + 1.410851E+01 3.300930E-01 + 7.103706E+00 3.310270E-01 + 3.609200E+00 1.579600E-01 + 1.776070E+00 2.209900E-02 + 8.547600E-01 -1.605000E-03 + 4.022390E-01 -1.326000E-03 + 1.546650E-01 -2.800000E-04 + 6.494500E-02 3.400000E-05 + 2.635900E-02 -1.300000E-05 +Sc P + 1.059219E+04 -1.500000E-05 + 2.507533E+03 -1.310000E-04 + 8.144571E+02 -7.570000E-04 + 3.115195E+02 -3.318000E-03 + 1.319617E+02 -1.170600E-02 + 5.998718E+01 -3.360400E-02 + 2.866250E+01 -7.487900E-02 + 1.410851E+01 -1.225480E-01 + 7.103706E+00 -1.302760E-01 + 3.609200E+00 1.459600E-02 + 1.776070E+00 3.091840E-01 + 8.547600E-01 4.629980E-01 + 4.022390E-01 3.049570E-01 + 1.546650E-01 5.087800E-02 + 6.494500E-02 -4.493000E-03 + 2.635900E-02 1.832000E-03 +Sc P + 1.059219E+04 -4.000000E-06 + 2.507533E+03 -3.200000E-05 + 8.144571E+02 -1.850000E-04 + 3.115195E+02 -8.080000E-04 + 1.319617E+02 -2.870000E-03 + 5.998718E+01 -8.207000E-03 + 2.866250E+01 -1.847300E-02 + 1.410851E+01 -3.010100E-02 + 7.103706E+00 -3.294300E-02 + 3.609200E+00 7.958000E-03 + 1.776070E+00 8.799300E-02 + 8.547600E-01 1.523770E-01 + 4.022390E-01 9.717000E-02 + 1.546650E-01 -2.569380E-01 + 6.494500E-02 -5.878150E-01 + 2.635900E-02 -3.054210E-01 +Sc P + 1.059219E+04 4.000000E-06 + 2.507533E+03 3.900000E-05 + 8.144571E+02 2.210000E-04 + 3.115195E+02 9.840000E-04 + 1.319617E+02 3.423000E-03 + 5.998718E+01 9.993000E-03 + 2.866250E+01 2.191600E-02 + 1.410851E+01 3.700800E-02 + 7.103706E+00 3.779400E-02 + 3.609200E+00 -4.379000E-03 + 1.776070E+00 -1.101640E-01 + 8.547600E-01 -1.610170E-01 + 4.022390E-01 -1.824820E-01 + 1.546650E-01 3.886110E-01 + 6.494500E-02 6.911000E-01 + 2.635900E-02 7.960400E-02 +Sc P + 1.059219E+04 9.000000E-06 + 2.507533E+03 7.400000E-05 + 8.144571E+02 4.790000E-04 + 3.115195E+02 1.869000E-03 + 1.319617E+02 7.424000E-03 + 5.998718E+01 1.876300E-02 + 2.866250E+01 4.871700E-02 + 1.410851E+01 6.544000E-02 + 7.103706E+00 1.079480E-01 + 3.609200E+00 -5.871300E-02 + 1.776070E+00 -1.703060E-01 + 8.547600E-01 -7.549770E-01 + 4.022390E-01 6.201170E-01 + 1.546650E-01 1.167548E+00 + 6.494500E-02 -1.009531E+00 + 2.635900E-02 -1.889910E-01 +Sc P + 2.635900E-02 1.000000E+00 +Sc P + 1.066000E-02 1.000000E+00 +Sc D + 5.051380E+01 4.266000E-03 + 1.474050E+01 2.770800E-02 + 5.195000E+00 1.000010E-01 + 2.028460E+00 2.315810E-01 + 8.040860E-01 3.460330E-01 + 3.076890E-01 3.733740E-01 + 1.113920E-01 2.642880E-01 + 3.735200E-02 6.366700E-02 +Sc D + 5.051380E+01 -4.389000E-03 + 1.474050E+01 -2.836300E-02 + 5.195000E+00 -1.051370E-01 + 2.028460E+00 -2.348540E-01 + 8.040860E-01 -3.246090E-01 + 3.076890E-01 -6.428900E-02 + 1.113920E-01 6.017490E-01 + 3.735200E-02 3.903000E-01 +Sc D + 5.051380E+01 5.859000E-03 + 1.474050E+01 3.732300E-02 + 5.195000E+00 1.419240E-01 + 2.028460E+00 3.068960E-01 + 8.040860E-01 3.081890E-01 + 3.076890E-01 -7.607170E-01 + 1.113920E-01 -2.047750E-01 + 3.735200E-02 7.892710E-01 +Sc D + 3.735200E-02 1.000000E+00 +Sc D + 1.244000E-02 1.000000E+00 +Sc F + 7.267000E-01 1.000000E+00 +Sc F + 1.665000E-01 1.000000E+00 +Sc F + 4.063000E-02 1.000000E+00 +Sc G + 4.187000E-01 1.0000000 +Sc G + 9.473000E-02 1.000000E+00 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Ti S + 3.014643E+06 8.060782E-06 + 4.514329E+05 6.267518E-05 + 1.027338E+05 3.295006E-04 + 2.909817E+04 1.389203E-03 + 9.492330E+03 5.028469E-03 + 3.426346E+03 1.610419E-02 + 1.335896E+03 4.581232E-02 + 5.535026E+02 1.128613E-01 + 2.406925E+02 2.248193E-01 + 1.087293E+02 3.114571E-01 + 5.026457E+01 2.224995E-01 + 2.258004E+01 7.293128E-02 + 1.071432E+01 1.160683E-01 + 5.093546E+00 1.194774E-01 + 2.244183E+00 2.097868E-02 + 1.059570E+00 -5.091715E-04 + 4.688490E-01 2.217859E-04 + 1.061430E-01 -7.636896E-05 + 5.526200E-02 7.719539E-05 + 2.546500E-02 -1.149056E-05 +Ti S + 3.014643E+06 -4.630486E-06 + 4.514329E+05 -3.600451E-05 + 1.027338E+05 -1.893420E-04 + 2.909817E+04 -7.988781E-04 + 9.492330E+03 -2.898698E-03 + 3.426346E+03 -9.339701E-03 + 1.335896E+03 -2.697464E-02 + 5.535026E+02 -6.878913E-02 + 2.406925E+02 -1.481037E-01 + 1.087293E+02 -2.445253E-01 + 5.026457E+01 -2.419916E-01 + 2.258004E+01 3.183790E-02 + 1.071432E+01 4.932686E-01 + 5.093546E+00 4.939655E-01 + 2.244183E+00 9.196313E-02 + 1.059570E+00 -5.316992E-03 + 4.688490E-01 8.085624E-04 + 1.061430E-01 -6.918459E-04 + 5.526200E-02 6.086512E-04 + 2.546500E-02 -1.313842E-04 +Ti S + 3.014643E+06 9.230559E-07 + 4.514329E+05 7.178974E-06 + 1.027338E+05 3.775134E-05 + 2.909817E+04 1.594532E-04 + 9.492330E+03 5.795150E-04 + 3.426346E+03 1.878414E-03 + 1.335896E+03 5.492747E-03 + 5.535026E+02 1.443297E-02 + 2.406925E+02 3.296408E-02 + 1.087293E+02 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-2.733722E+00 + 2.546500E-02 2.006268E+00 +Ti S + 2.546500E-02 1.000000E+00 +Ti S + 0.0117300 1.0000000 +Ti P + 1.191203E+04 4.400000E-05 + 2.819947E+03 3.910000E-04 + 9.159479E+02 2.248000E-03 + 3.503842E+02 9.823000E-03 + 1.484825E+02 3.433800E-02 + 6.753944E+01 9.666600E-02 + 3.230332E+01 2.094170E-01 + 1.592786E+01 3.301890E-01 + 8.038035E+00 3.319360E-01 + 4.093916E+00 1.584880E-01 + 2.022390E+00 2.231000E-02 + 9.761020E-01 -1.566000E-03 + 4.595950E-01 -1.324000E-03 + 1.771520E-01 -2.710000E-04 + 7.351700E-02 3.200000E-05 + 2.940100E-02 -1.200000E-05 +Ti P + 1.191203E+04 -1.500000E-05 + 2.819947E+03 -1.310000E-04 + 9.159479E+02 -7.550000E-04 + 3.503842E+02 -3.319000E-03 + 1.484825E+02 -1.175000E-02 + 6.753944E+01 -3.392200E-02 + 3.230332E+01 -7.616400E-02 + 1.592786E+01 -1.257020E-01 + 8.038035E+00 -1.330980E-01 + 4.093916E+00 1.740600E-02 + 2.022390E+00 3.151650E-01 + 9.761020E-01 4.618140E-01 + 4.595950E-01 2.998560E-01 + 1.771520E-01 5.000000E-02 + 7.351700E-02 -4.230000E-03 + 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7.300000E-05 + 9.159479E+02 4.680000E-04 + 3.503842E+02 1.856000E-03 + 1.484825E+02 7.293000E-03 + 6.753944E+01 1.885600E-02 + 3.230332E+01 4.840500E-02 + 1.592786E+01 6.737800E-02 + 8.038035E+00 1.045410E-01 + 4.093916E+00 -5.376000E-02 + 2.022390E+00 -1.917490E-01 + 9.761020E-01 -6.947200E-01 + 4.595950E-01 5.601620E-01 + 1.771520E-01 1.181336E+00 + 7.351700E-02 -9.932720E-01 + 2.940100E-02 -2.096810E-01 +Ti P + 2.940100E-02 1.000000E+00 +Ti P + 0.0117600 1.0000000 +Ti D + 6.401300E+01 3.887000E-03 + 1.881790E+01 2.639900E-02 + 6.728700E+00 9.751100E-02 + 2.664130E+00 2.328480E-01 + 1.078680E+00 3.531520E-01 + 4.232090E-01 3.721860E-01 + 1.559990E-01 2.476720E-01 + 5.188400E-02 5.823600E-02 +Ti D + 6.401300E+01 -3.970000E-03 + 1.881790E+01 -2.687300E-02 + 6.728700E+00 -1.022750E-01 + 2.664130E+00 -2.377280E-01 + 1.078680E+00 -3.121140E-01 + 4.232090E-01 -4.237800E-02 + 1.559990E-01 5.886580E-01 + 5.188400E-02 4.103020E-01 +Ti D + 6.401300E+01 6.418000E-03 + 1.881790E+01 4.380900E-02 + 6.728700E+00 1.723250E-01 + 2.664130E+00 3.753320E-01 + 1.078680E+00 2.249470E-01 + 4.232090E-01 -7.919070E-01 + 1.559990E-01 -1.044280E-01 + 5.188400E-02 7.135420E-01 +Ti D + 5.188400E-02 1.000000E+00 +Ti D + 0.0172600 1.0000000 +Ti F + 1.248300E+00 1.000000E+00 +Ti F + 2.836000E-01 1.000000E+00 +Ti F + 0.0826600 1.0000000 +Ti G + 7.251000E-01 1.0000000 +Ti G + 0.2114800 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +V S + 3.321857E+06 8.039999E-06 + 4.974356E+05 6.251402E-05 + 1.132027E+05 3.286553E-04 + 3.206333E+04 1.385697E-03 + 1.045962E+04 5.016217E-03 + 3.775506E+03 1.606931E-02 + 1.472040E+03 4.574242E-02 + 6.099331E+02 1.128544E-01 + 2.652634E+02 2.254344E-01 + 1.198607E+02 3.140461E-01 + 5.544891E+01 2.267819E-01 + 2.498372E+01 7.334069E-02 + 1.188056E+01 1.102474E-01 + 5.660311E+00 1.131358E-01 + 2.495703E+00 1.971295E-02 + 1.177866E+00 -4.719088E-04 + 5.200440E-01 1.861606E-04 + 1.159650E-01 -6.208598E-05 + 5.893800E-02 7.295314E-05 + 2.694600E-02 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5.040200E-02 + 1.780436E+01 7.068500E-02 + 9.002929E+00 1.087750E-01 + 4.594544E+00 -5.853600E-02 + 2.276760E+00 -2.154480E-01 + 1.101178E+00 -6.773420E-01 + 5.186380E-01 5.859790E-01 + 2.005650E-01 1.129108E+00 + 8.129100E-02 -9.740510E-01 + 3.179500E-02 -1.952640E-01 +V P + 3.179500E-02 1.000000E+00 +V P + 0.0124400 1.0000000 +V D + 7.761150E+01 3.595000E-03 + 2.291590E+01 2.521000E-02 + 8.279540E+00 9.478600E-02 + 3.309930E+00 2.303630E-01 + 1.358630E+00 3.528940E-01 + 5.413500E-01 3.704140E-01 + 2.023560E-01 2.457180E-01 + 6.756800E-02 6.099300E-02 +V D + 7.761150E+01 -3.818000E-03 + 2.291590E+01 -2.671700E-02 + 8.279540E+00 -1.036900E-01 + 3.309930E+00 -2.476890E-01 + 1.358630E+00 -3.115230E-01 + 5.413500E-01 -2.282700E-02 + 2.023560E-01 5.697260E-01 + 6.756800E-02 4.194930E-01 +V D + 7.761150E+01 6.001000E-03 + 2.291590E+01 4.220600E-02 + 8.279540E+00 1.707510E-01 + 3.309930E+00 3.855180E-01 + 1.358630E+00 2.062040E-01 + 5.413500E-01 -7.786690E-01 + 2.023560E-01 -1.147210E-01 + 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+ 5.315000E-01 1.000000E+00 +Cr F + 0.1763600 1.0000000 +Cr G + 1.445900E+00 1.0000000 +Cr G + 0.5132900 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Mn S + 3.960805E+06 8.242127E-06 + 5.931155E+05 6.408587E-05 + 1.349768E+05 3.369253E-04 + 3.823067E+04 1.420648E-03 + 1.247154E+04 5.143683E-03 + 4.501743E+03 1.648569E-02 + 1.755212E+03 4.698560E-02 + 7.273039E+02 1.162437E-01 + 3.163678E+02 2.335277E-01 + 1.430098E+02 3.292837E-01 + 6.621805E+01 2.440304E-01 + 2.991896E+01 7.219806E-02 + 1.430318E+01 7.687806E-02 + 6.839451E+00 7.852235E-02 + 3.012374E+00 1.294109E-02 + 1.418808E+00 -3.784873E-04 + 6.236240E-01 -2.503203E-05 + 1.340980E-01 -2.421517E-05 + 6.554800E-02 3.462071E-05 + 2.958400E-02 4.261482E-07 +Mn S + 3.960805E+06 -3.936095E-06 + 5.931155E+05 -3.060481E-05 + 1.349768E+05 -1.609626E-04 + 3.823067E+04 -6.792348E-04 + 1.247154E+04 -2.466182E-03 + 4.501743E+03 -7.957629E-03 + 1.755212E+03 -2.307248E-02 + 7.273039E+02 -5.932956E-02 + 3.163678E+02 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+ 2.823170E+00 2.144500E-02 + 1.368621E+00 -2.558000E-03 + 6.444310E-01 -2.027000E-03 + 2.483820E-01 -3.600000E-04 + 9.725500E-02 3.400000E-05 + 3.663300E-02 -1.300000E-05 +Mn P + 1.620586E+04 -1.500000E-05 + 3.836274E+03 -1.290000E-04 + 1.246048E+03 -7.480000E-04 + 4.767535E+02 -3.308000E-03 + 2.021895E+02 -1.181100E-02 + 9.209487E+01 -3.453300E-02 + 4.414720E+01 -7.878500E-02 + 2.185468E+01 -1.321830E-01 + 1.108596E+01 -1.371950E-01 + 5.674108E+00 2.707500E-02 + 2.823170E+00 3.288910E-01 + 1.368621E+00 4.572800E-01 + 6.444310E-01 2.889080E-01 + 2.483820E-01 4.743300E-02 + 9.725500E-02 -3.522000E-03 + 3.663300E-02 1.456000E-03 +Mn P + 1.620586E+04 3.000000E-06 + 3.836274E+03 3.000000E-05 + 1.246048E+03 1.720000E-04 + 4.767535E+02 7.620000E-04 + 2.021895E+02 2.726000E-03 + 9.209487E+01 7.976000E-03 + 4.414720E+01 1.828700E-02 + 2.185468E+01 3.077600E-02 + 1.108596E+01 3.237300E-02 + 5.674108E+00 -9.978000E-03 + 2.823170E+00 -9.052900E-02 + 1.368621E+00 -1.380040E-01 + 6.444310E-01 -7.796500E-02 + 2.483820E-01 2.295600E-01 + 9.725500E-02 5.761220E-01 + 3.663300E-02 3.485380E-01 +Mn P + 1.620586E+04 4.000000E-06 + 3.836274E+03 4.000000E-05 + 1.246048E+03 2.260000E-04 + 4.767535E+02 1.013000E-03 + 2.021895E+02 3.575000E-03 + 9.209487E+01 1.061200E-02 + 4.414720E+01 2.390200E-02 + 2.185468E+01 4.127900E-02 + 1.108596E+01 4.147500E-02 + 5.674108E+00 -9.458000E-03 + 2.823170E+00 -1.236950E-01 + 1.368621E+00 -1.743920E-01 + 6.444310E-01 -1.291700E-01 + 2.483820E-01 4.003480E-01 + 9.725500E-02 6.696460E-01 + 3.663300E-02 8.273200E-02 +Mn P + 1.620586E+04 1.000000E-05 + 3.836274E+03 8.100000E-05 + 1.246048E+03 5.120000E-04 + 4.767535E+02 2.071000E-03 + 2.021895E+02 8.111000E-03 + 9.209487E+01 2.155700E-02 + 4.414720E+01 5.531600E-02 + 2.185468E+01 8.026300E-02 + 1.108596E+01 1.177300E-01 + 5.674108E+00 -6.506900E-02 + 2.823170E+00 -2.829140E-01 + 1.368621E+00 -6.491660E-01 + 6.444310E-01 6.925670E-01 + 2.483820E-01 9.789900E-01 + 9.725500E-02 -9.213570E-01 + 3.663300E-02 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SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Fe S + 4.316265E+06 8.048803E-06 + 6.463424E+05 6.258306E-05 + 1.470897E+05 3.290239E-04 + 4.166152E+04 1.387355E-03 + 1.359077E+04 5.023256E-03 + 4.905750E+03 1.610140E-02 + 1.912746E+03 4.590034E-02 + 7.926043E+02 1.136154E-01 + 3.448065E+02 2.283869E-01 + 1.558999E+02 3.221159E-01 + 7.223091E+01 2.383661E-01 + 3.272506E+01 7.404667E-02 + 1.566762E+01 9.214197E-02 + 7.503483E+00 9.339790E-02 + 3.312223E+00 1.573965E-02 + 1.558471E+00 -4.186682E-04 + 6.839140E-01 5.376318E-05 + 1.467570E-01 -3.816654E-05 + 7.058300E-02 4.319603E-05 + 3.144900E-02 -3.401019E-06 +Fe S + 4.316265E+06 -4.155954E-06 + 6.463424E+05 -3.231401E-05 + 1.470897E+05 -1.699525E-04 + 4.166152E+04 -7.171369E-04 + 1.359077E+04 -2.603625E-03 + 4.905750E+03 -8.399109E-03 + 1.912746E+03 -2.434109E-02 + 7.926043E+02 -6.251948E-02 + 3.448065E+02 -1.365929E-01 + 1.558999E+02 -2.312707E-01 + 7.223091E+01 -2.383734E-01 + 3.272506E+01 3.123837E-02 + 1.566762E+01 5.086818E-01 + 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1.209500E-02 + 5.259491E+01 2.747600E-02 + 2.608361E+01 4.755700E-02 + 1.326143E+01 4.730200E-02 + 6.799778E+00 -1.441800E-02 + 3.393414E+00 -1.500620E-01 + 1.648766E+00 -1.990920E-01 + 7.762820E-01 -7.978300E-02 + 2.980030E-01 4.590350E-01 + 1.136180E-01 6.174950E-01 + 4.162400E-02 6.469000E-02 +Co P + 1.926778E+04 1.100000E-05 + 4.560986E+03 9.200000E-05 + 1.481436E+03 5.630000E-04 + 5.668671E+02 2.354000E-03 + 2.404910E+02 8.976000E-03 + 1.096105E+02 2.481000E-02 + 5.259491E+01 6.158000E-02 + 2.608361E+01 9.477700E-02 + 1.326143E+01 1.266930E-01 + 6.799778E+00 -6.375400E-02 + 3.393414E+00 -4.185660E-01 + 1.648766E+00 -5.678650E-01 + 7.762820E-01 8.754060E-01 + 2.980030E-01 7.182630E-01 + 1.136180E-01 -8.747220E-01 + 4.162400E-02 -1.319270E-01 +Co P + 4.162400E-02 1.000000E+00 +Co P + 0.0152500 1.0000000 +Co D + 1.262640E+02 3.510000E-03 + 3.752260E+01 2.588400E-02 + 1.380210E+01 1.000580E-01 + 5.609270E+00 2.405470E-01 + 2.333690E+00 3.568430E-01 + 9.364150E-01 3.595790E-01 + 3.482370E-01 2.366290E-01 + 1.123530E-01 6.212900E-02 +Co D + 1.262640E+02 -4.067000E-03 + 3.752260E+01 -3.005300E-02 + 1.380210E+01 -1.196200E-01 + 5.609270E+00 -2.915130E-01 + 2.333690E+00 -3.180480E-01 + 9.364150E-01 9.169800E-02 + 3.482370E-01 5.608230E-01 + 1.123530E-01 3.586780E-01 +Co D + 1.262640E+02 5.470000E-03 + 3.752260E+01 4.081300E-02 + 1.380210E+01 1.689780E-01 + 5.609270E+00 4.093590E-01 + 2.333690E+00 8.631600E-02 + 9.364150E-01 -7.690080E-01 + 3.482370E-01 3.355000E-03 + 1.123530E-01 7.184230E-01 +Co D + 1.123530E-01 1.000000E+00 +Co D + 0.0362500 1.0000000 +Co F + 3.813700E+00 1.000000E+00 +Co F + 9.309000E-01 1.000000E+00 +Co F + 0.3271500 1.0000000 +Co G + 2.470900E+00 1.0000000 +Co G + 0.9581400 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Ni S + 5.045991E+06 8.208996E-06 + 7.556142E+05 6.382884E-05 + 1.719568E+05 3.355800E-04 + 4.870479E+04 1.415075E-03 + 1.588841E+04 5.124444E-03 + 5.735123E+03 1.643256E-02 + 2.236137E+03 4.689398E-02 + 9.266468E+02 1.163534E-01 + 4.031743E+02 2.350511E-01 + 1.823476E+02 3.350184E-01 + 8.454885E+01 2.534779E-01 + 3.839634E+01 7.300901E-02 + 1.845859E+01 6.184244E-02 + 8.863548E+00 6.302956E-02 + 3.916227E+00 1.008063E-02 + 1.838870E+00 -2.244528E-04 + 8.043620E-01 -5.932767E-05 + 1.697970E-01 -1.158562E-05 + 7.930600E-02 8.115109E-06 + 3.467700E-02 -1.681699E-06 +Ni S + 5.045991E+06 -3.657849E-06 + 7.556142E+05 -2.844094E-05 + 1.719568E+05 -1.495928E-04 + 4.870479E+04 -6.313009E-04 + 1.588841E+04 -2.293052E-03 + 5.735123E+03 -7.405123E-03 + 2.236137E+03 -2.152032E-02 + 9.266468E+02 -5.560974E-02 + 4.031743E+02 -1.230176E-01 + 1.823476E+02 -2.130104E-01 + 8.454885E+01 -2.265837E-01 + 3.839634E+01 3.546796E-02 + 1.845859E+01 5.181697E-01 + 8.863548E+00 5.025630E-01 + 3.916227E+00 8.955674E-02 + 1.838870E+00 -7.031311E-03 + 8.043620E-01 -4.339167E-04 + 1.697970E-01 -5.831711E-04 + 7.930600E-02 4.228788E-04 + 3.467700E-02 -1.266714E-04 +Ni S + 5.045991E+06 9.594149E-07 + 7.556142E+05 7.462614E-06 + 1.719568E+05 3.923843E-05 + 4.870479E+04 1.657868E-04 + 1.588841E+04 6.025905E-04 + 5.735123E+03 1.955662E-03 + 2.236137E+03 5.730391E-03 + 9.266468E+02 1.514756E-02 + 4.031743E+02 3.493499E-02 + 1.823476E+02 6.598072E-02 + 8.454885E+01 7.893083E-02 + 3.839634E+01 -1.906249E-02 + 1.845859E+01 -3.095921E-01 + 8.863548E+00 -4.558610E-01 + 3.916227E+00 1.482931E-01 + 1.838870E+00 7.134039E-01 + 8.043620E-01 3.976063E-01 + 1.697970E-01 2.295523E-02 + 7.930600E-02 -9.151758E-03 + 3.467700E-02 3.875414E-03 +Ni S + 5.045991E+06 -2.013753E-07 + 7.556142E+05 -1.565832E-06 + 1.719568E+05 -8.237182E-06 + 4.870479E+04 -3.478105E-05 + 1.588841E+04 -1.265265E-04 + 5.735123E+03 -4.102589E-04 + 2.236137E+03 -1.203834E-03 + 9.266468E+02 -3.179062E-03 + 4.031743E+02 -7.353828E-03 + 1.823476E+02 -1.389022E-02 + 8.454885E+01 -1.677875E-02 + 3.839634E+01 4.163378E-03 + 1.845859E+01 6.814703E-02 + 8.863548E+00 1.061029E-01 + 3.916227E+00 -4.339980E-02 + 1.838870E+00 -2.094950E-01 + 8.043620E-01 -2.310271E-01 + 1.697970E-01 2.590532E-01 + 7.930600E-02 5.691426E-01 + 3.467700E-02 3.158125E-01 +Ni S + 5.045991E+06 -3.924245E-07 + 7.556142E+05 -3.113909E-06 + 1.719568E+05 -1.590447E-05 + 4.870479E+04 -6.981394E-05 + 1.588841E+04 -2.417848E-04 + 5.735123E+03 -8.326195E-04 + 2.236137E+03 -2.270294E-03 + 9.266468E+02 -6.557427E-03 + 4.031743E+02 -1.354288E-02 + 1.823476E+02 -2.989768E-02 + 8.454885E+01 -2.693106E-02 + 3.839634E+01 -7.827693E-03 + 1.845859E+01 1.741667E-01 + 8.863548E+00 1.595468E-01 + 3.916227E+00 1.995550E-02 + 1.838870E+00 -8.897000E-01 + 8.043620E-01 2.486892E-01 + 1.697970E-01 1.613012E+00 + 7.930600E-02 -5.990277E-01 + 3.467700E-02 -8.369078E-01 +Ni S + 5.045991E+06 -7.303633E-07 + 7.556142E+05 -5.802013E-06 + 1.719568E+05 -2.958547E-05 + 4.870479E+04 -1.301499E-04 + 1.588841E+04 -4.495332E-04 + 5.735123E+03 -1.553314E-03 + 2.236137E+03 -4.219884E-03 + 9.266468E+02 -1.225419E-02 + 4.031743E+02 -2.519707E-02 + 1.823476E+02 -5.621717E-02 + 8.454885E+01 -5.022229E-02 + 3.839634E+01 -1.677412E-02 + 1.845859E+01 3.388021E-01 + 8.863548E+00 3.984975E-01 + 3.916227E+00 -3.032053E-01 + 1.838870E+00 -2.079619E+00 + 8.043620E-01 2.500542E+00 + 1.697970E-01 -2.169002E-01 + 7.930600E-02 -1.709178E+00 + 3.467700E-02 1.469166E+00 +Ni S + 3.467700E-02 1.000000E+00 +Ni S + 0.0151600 1.0000000 +Ni P + 2.102792E+04 4.100000E-05 + 4.977560E+03 3.630000E-04 + 1.616740E+03 2.097000E-03 + 6.186718E+02 9.250000E-03 + 2.625183E+02 3.279600E-02 + 1.196907E+02 9.400400E-02 + 5.746585E+01 2.082800E-01 + 2.852829E+01 3.336540E-01 + 1.452148E+01 3.329040E-01 + 7.453850E+00 1.553720E-01 + 3.723553E+00 2.085900E-02 + 1.809813E+00 -2.440000E-03 + 8.513360E-01 -1.998000E-03 + 3.248140E-01 -3.380000E-04 + 1.195220E-01 3.500000E-05 + 4.236600E-02 -1.200000E-05 +Ni P + 2.102792E+04 -1.500000E-05 + 4.977560E+03 -1.290000E-04 + 1.616740E+03 -7.490000E-04 + 6.186718E+02 -3.328000E-03 + 2.625183E+02 -1.194700E-02 + 1.196907E+02 -3.524200E-02 + 5.746585E+01 -8.120400E-02 + 2.852829E+01 -1.374930E-01 + 1.452148E+01 -1.392260E-01 + 7.453850E+00 3.601600E-02 + 3.723553E+00 3.391280E-01 + 1.809813E+00 4.504720E-01 + 8.513360E-01 2.817830E-01 + 3.248140E-01 4.789800E-02 + 1.195220E-01 -2.987000E-03 + 4.236600E-02 1.309000E-03 +Ni P + 2.102792E+04 3.000000E-06 + 4.977560E+03 2.600000E-05 + 1.616740E+03 1.520000E-04 + 6.186718E+02 6.780000E-04 + 2.625183E+02 2.427000E-03 + 1.196907E+02 7.201000E-03 + 5.746585E+01 1.657800E-02 + 2.852829E+01 2.839200E-02 + 1.452148E+01 2.859900E-02 + 7.453850E+00 -1.013200E-02 + 3.723553E+00 -8.291200E-02 + 1.809813E+00 -1.159980E-01 + 8.513360E-01 -7.279500E-02 + 3.248140E-01 1.956400E-01 + 1.195220E-01 5.670990E-01 + 4.236600E-02 3.952700E-01 +Ni P + 2.102792E+04 6.000000E-06 + 4.977560E+03 5.300000E-05 + 1.616740E+03 3.050000E-04 + 6.186718E+02 1.364000E-03 + 2.625183E+02 4.876000E-03 + 1.196907E+02 1.450300E-02 + 5.746585E+01 3.329600E-02 + 2.852829E+01 5.748200E-02 + 1.452148E+01 5.870200E-02 + 7.453850E+00 -1.990400E-02 + 3.723553E+00 -1.946950E-01 + 1.809813E+00 -2.396130E-01 + 8.513360E-01 -2.232000E-03 + 3.248140E-01 5.214350E-01 + 1.195220E-01 5.455400E-01 + 4.236600E-02 4.362200E-02 +Ni P + 2.102792E+04 1.100000E-05 + 4.977560E+03 9.500000E-05 + 1.616740E+03 5.800000E-04 + 6.186718E+02 2.451000E-03 + 2.625183E+02 9.282000E-03 + 1.196907E+02 2.600900E-02 + 5.746585E+01 6.409600E-02 + 2.852829E+01 1.007100E-01 + 1.452148E+01 1.325390E-01 + 7.453850E+00 -6.508900E-02 + 3.723553E+00 -4.897560E-01 + 1.809813E+00 -4.984550E-01 + 8.513360E-01 9.663570E-01 + 3.248140E-01 5.283790E-01 + 1.195220E-01 -8.676760E-01 + 4.236600E-02 -1.044560E-01 +Ni P + 4.236600E-02 1.000000E+00 +Ni P + 0.0150200 1.0000000 +Ni D + 1.402527E+02 3.376000E-03 + 4.172610E+01 2.514100E-02 + 1.539810E+01 9.774600E-02 + 6.277100E+00 2.347090E-01 + 2.618500E+00 3.469450E-01 + 1.052600E+00 3.510680E-01 + 3.916000E-01 2.502550E-01 + 1.262000E-01 1.000820E-01 +Ni D + 1.402527E+02 -3.495000E-03 + 4.172610E+01 -2.601500E-02 + 1.539810E+01 -1.038760E-01 + 6.277100E+00 -2.520700E-01 + 2.618500E+00 -2.945800E-01 + 1.052600E+00 1.152000E-03 + 3.916000E-01 4.385890E-01 + 1.262000E-01 5.436260E-01 +Ni D + 1.402527E+02 5.052000E-03 + 4.172610E+01 3.808700E-02 + 1.539810E+01 1.561130E-01 + 6.277100E+00 3.861560E-01 + 2.618500E+00 1.756050E-01 + 1.052600E+00 -6.268070E-01 + 3.916000E-01 -3.427750E-01 + 1.262000E-01 7.918190E-01 +Ni D + 1.262000E-01 1.000000E+00 +Ni D + 0.0406700 1.0000000 +Ni F + 4.504600E+00 1.000000E+00 +Ni F + 1.128600E+00 1.000000E+00 +Ni F + 0.4083000 1.0000000 +Ni G + 2.977100E+00 1.0000000 +Ni G + 1.2048500 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Cu S + 5.430321E+06 7.801026E-06 + 8.131665E+05 6.065666E-05 + 1.850544E+05 3.188964E-04 + 5.241466E+04 1.344687E-03 + 1.709868E+04 4.869050E-03 + 6.171994E+03 1.561013E-02 + 2.406481E+03 4.452077E-02 + 9.972584E+02 1.103111E-01 + 4.339289E+02 2.220342E-01 + 1.962869E+02 3.133739E-01 + 9.104280E+01 2.315121E-01 + 4.138425E+01 7.640920E-02 + 1.993278E+01 1.103818E-01 + 9.581891E+00 1.094372E-01 + 4.234516E+00 1.836311E-02 + 1.985814E+00 -6.043084E-04 + 8.670830E-01 5.092245E-05 + 1.813390E-01 -5.540730E-05 + 8.365700E-02 3.969482E-05 + 3.626700E-02 -1.269538E-05 +Cu S + 5.430321E+06 -4.404706E-06 + 8.131665E+05 -3.424801E-05 + 1.850544E+05 -1.801238E-04 + 5.241466E+04 -7.600455E-04 + 1.709868E+04 -2.759348E-03 + 6.171994E+03 -8.900970E-03 + 2.406481E+03 -2.579378E-02 + 9.972584E+02 -6.623861E-02 + 4.339289E+02 -1.445927E-01 + 1.962869E+02 -2.440110E-01 + 9.104280E+01 -2.504837E-01 + 4.138425E+01 2.852577E-02 + 1.993278E+01 5.115874E-01 + 9.581891E+00 4.928061E-01 + 4.234516E+00 8.788437E-02 + 1.985814E+00 -5.820281E-03 + 8.670830E-01 2.013508E-04 + 1.813390E-01 -5.182553E-04 + 8.365700E-02 3.731503E-04 + 3.626700E-02 -1.193171E-04 +Cu S + 5.430321E+06 9.704682E-07 + 8.131665E+05 7.549245E-06 + 1.850544E+05 3.968892E-05 + 5.241466E+04 1.677200E-04 + 1.709868E+04 6.095101E-04 + 6.171994E+03 1.978846E-03 + 2.406481E+03 5.798049E-03 + 9.972584E+02 1.534158E-02 + 4.339289E+02 3.540484E-02 + 1.962869E+02 6.702098E-02 + 9.104280E+01 8.026945E-02 + 4.138425E+01 -1.927231E-02 + 1.993278E+01 -3.160129E-01 + 9.581891E+00 -4.573162E-01 + 4.234516E+00 1.550841E-01 + 1.985814E+00 7.202872E-01 + 8.670830E-01 3.885122E-01 + 1.813390E-01 1.924326E-02 + 8.365700E-02 -7.103807E-03 + 3.626700E-02 3.272906E-03 +Cu S + 5.430321E+06 -1.959354E-07 + 8.131665E+05 -1.523472E-06 + 1.850544E+05 -8.014808E-06 + 5.241466E+04 -3.383992E-05 + 1.709868E+04 -1.231191E-04 + 6.171994E+03 -3.992085E-04 + 2.406481E+03 -1.171900E-03 + 9.972584E+02 -3.096141E-03 + 4.339289E+02 -7.171993E-03 + 1.962869E+02 -1.356621E-02 + 9.104280E+01 -1.643989E-02 + 4.138425E+01 4.107628E-03 + 1.993278E+01 6.693964E-02 + 9.581891E+00 1.028221E-01 + 4.234516E+00 -4.422945E-02 + 1.985814E+00 -2.031191E-01 + 8.670830E-01 -2.230022E-01 + 1.813390E-01 2.517975E-01 + 8.365700E-02 5.650091E-01 + 3.626700E-02 3.247243E-01 +Cu S + 5.430321E+06 -3.532229E-07 + 8.131665E+05 -2.798812E-06 + 1.850544E+05 -1.432517E-05 + 5.241466E+04 -6.270946E-05 + 1.709868E+04 -2.179490E-04 + 6.171994E+03 -7.474316E-04 + 2.406481E+03 -2.049271E-03 + 9.972584E+02 -5.885203E-03 + 4.339289E+02 -1.226885E-02 + 1.962869E+02 -2.683147E-02 + 9.104280E+01 -2.479261E-02 + 4.138425E+01 -5.984746E-03 + 1.993278E+01 1.557124E-01 + 9.581891E+00 1.436683E-01 + 4.234516E+00 8.374103E-03 + 1.985814E+00 -7.460711E-01 + 8.670830E-01 1.244367E-01 + 1.813390E-01 1.510110E+00 + 8.365700E-02 -3.477122E-01 + 3.626700E-02 -9.774169E-01 +Cu S + 5.430321E+06 -7.508267E-07 + 8.131665E+05 -5.972018E-06 + 1.850544E+05 -3.039682E-05 + 5.241466E+04 -1.340405E-04 + 1.709868E+04 -4.615778E-04 + 6.171994E+03 -1.601064E-03 + 2.406481E+03 -4.330942E-03 + 9.972584E+02 -1.265434E-02 + 4.339289E+02 -2.586864E-02 + 1.962869E+02 -5.835428E-02 + 9.104280E+01 -5.132322E-02 + 4.138425E+01 -1.908953E-02 + 1.993278E+01 3.586116E-01 + 9.581891E+00 3.885818E-01 + 4.234516E+00 -3.057106E-01 + 1.985814E+00 -2.069896E+00 + 8.670830E-01 2.431774E+00 + 1.813390E-01 -2.121974E-02 + 8.365700E-02 -1.820251E+00 + 3.626700E-02 1.434585E+00 +Cu S + 3.626700E-02 1.000000E+00 +Cu S + 0.0157200 1.0000000 +Cu P + 2.276057E+04 4.000000E-05 + 5.387679E+03 3.610000E-04 + 1.749945E+03 2.083000E-03 + 6.696653E+02 9.197000E-03 + 2.841948E+02 3.266000E-02 + 1.296077E+02 9.379500E-02 + 6.225415E+01 2.082740E-01 + 3.092964E+01 3.339930E-01 + 1.575827E+01 3.324930E-01 + 8.094211E+00 1.547280E-01 + 4.046921E+00 2.127100E-02 + 1.967869E+00 -1.690000E-03 + 9.252950E-01 -1.516000E-03 + 3.529920E-01 -2.420000E-04 + 1.273070E-01 2.300000E-05 + 4.435600E-02 -9.000000E-06 +Cu P + 2.276057E+04 -1.500000E-05 + 5.387679E+03 -1.310000E-04 + 1.749945E+03 -7.550000E-04 + 6.696653E+02 -3.359000E-03 + 2.841948E+02 -1.208100E-02 + 1.296077E+02 -3.570300E-02 + 6.225415E+01 -8.250200E-02 + 3.092964E+01 -1.398900E-01 + 1.575827E+01 -1.407290E-01 + 8.094211E+00 3.876600E-02 + 4.046921E+00 3.426950E-01 + 1.967869E+00 4.523100E-01 + 9.252950E-01 2.770540E-01 + 3.529920E-01 4.388500E-02 + 1.273070E-01 -2.802000E-03 + 4.435600E-02 1.152000E-03 +Cu P + 2.276057E+04 3.000000E-06 + 5.387679E+03 2.500000E-05 + 1.749945E+03 1.470000E-04 + 6.696653E+02 6.560000E-04 + 2.841948E+02 2.351000E-03 + 1.296077E+02 7.004000E-03 + 6.225415E+01 1.613100E-02 + 3.092964E+01 2.777000E-02 + 1.575827E+01 2.756700E-02 + 8.094211E+00 -1.011500E-02 + 4.046921E+00 -8.100900E-02 + 1.967869E+00 -1.104090E-01 + 9.252950E-01 -7.173200E-02 + 3.529920E-01 1.879300E-01 + 1.273070E-01 5.646290E-01 + 4.435600E-02 4.070000E-01 +Cu P + 2.276057E+04 5.000000E-06 + 5.387679E+03 4.900000E-05 + 1.749945E+03 2.780000E-04 + 6.696653E+02 1.253000E-03 + 2.841948E+02 4.447000E-03 + 1.296077E+02 1.337000E-02 + 6.225415E+01 3.046900E-02 + 3.092964E+01 5.344700E-02 + 1.575827E+01 5.263900E-02 + 8.094211E+00 -1.688100E-02 + 4.046921E+00 -1.794480E-01 + 1.967869E+00 -2.095880E-01 + 9.252950E-01 -3.963300E-02 + 3.529920E-01 5.021300E-01 + 1.273070E-01 5.811110E-01 + 4.435600E-02 4.566600E-02 +Cu P + 2.276057E+04 1.100000E-05 + 5.387679E+03 9.600000E-05 + 1.749945E+03 5.900000E-04 + 6.696653E+02 2.484000E-03 + 2.841948E+02 9.463000E-03 + 1.296077E+02 2.645300E-02 + 6.225415E+01 6.568900E-02 + 3.092964E+01 1.027320E-01 + 1.575827E+01 1.370410E-01 + 8.094211E+00 -7.096100E-02 + 4.046921E+00 -5.047080E-01 + 1.967869E+00 -4.780560E-01 + 9.252950E-01 9.428920E-01 + 3.529920E-01 5.446990E-01 + 1.273070E-01 -8.327660E-01 + 4.435600E-02 -1.084160E-01 +Cu P + 4.435600E-02 1.000000E+00 +Cu P + 0.0154500 1.0000000 +Cu D + 1.738970E+02 2.700000E-03 + 5.188690E+01 2.090900E-02 + 1.934190E+01 8.440800E-02 + 7.975720E+00 2.139990E-01 + 3.398230E+00 3.359800E-01 + 1.409320E+00 3.573010E-01 + 5.488580E-01 2.645780E-01 + 1.901990E-01 1.039720E-01 +Cu D + 1.738970E+02 -3.363000E-03 + 5.188690E+01 -2.607900E-02 + 1.934190E+01 -1.082310E-01 + 7.975720E+00 -2.822170E-01 + 3.398230E+00 -3.471900E-01 + 1.409320E+00 2.671100E-02 + 5.488580E-01 4.920470E-01 + 1.901990E-01 4.384220E-01 +Cu D + 1.738970E+02 4.133000E-03 + 5.188690E+01 3.308500E-02 + 1.934190E+01 1.383360E-01 + 7.975720E+00 3.901660E-01 + 3.398230E+00 1.698420E-01 + 1.409320E+00 -6.830180E-01 + 5.488580E-01 -2.657970E-01 + 1.901990E-01 8.380630E-01 +Cu D + 1.901990E-01 1.000000E+00 +Cu D + 0.0659100 1.0000000 +Cu F + 5.082100E+00 1.000000E+00 +Cu F + 1.279700E+00 1.000000E+00 +Cu F + 0.4617200 1.0000000 +Cu G + 3.483500E+00 1.0000000 +Cu G + 1.4597900 1.0000000 +#BASIS SET: (122s,81p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Zn S + 5.820021E+06 8.549241E-06 + 8.715234E+05 6.647410E-05 + 1.983350E+05 3.494962E-04 + 5.617631E+04 1.473832E-03 + 1.832582E+04 5.338330E-03 + 6.614955E+03 1.712708E-02 + 2.579199E+03 4.894085E-02 + 1.068849E+03 1.217934E-01 + 4.651045E+02 2.476589E-01 + 2.104130E+02 3.582431E-01 + 9.761629E+01 2.798174E-01 + 4.438020E+01 6.857491E-02 + 2.142308E+01 -1.311092E-03 + 1.030891E+01 1.914001E-03 + 4.553645E+00 -8.759220E-04 + 2.132821E+00 3.740096E-04 + 9.296970E-01 -1.401399E-04 + 1.921470E-01 4.757132E-05 + 8.759500E-02 -3.642711E-05 + 3.770200E-02 1.153248E-05 +Zn S + 5.820021E+06 -2.640069E-06 + 8.715234E+05 -2.052720E-05 + 1.983350E+05 -1.079859E-04 + 5.617631E+04 -4.558577E-04 + 1.832582E+04 -1.657758E-03 + 6.614955E+03 -5.368492E-03 + 2.579199E+03 -1.571249E-02 + 1.068849E+03 -4.122558E-02 + 4.651045E+02 -9.406459E-02 + 2.104130E+02 -1.719954E-01 + 9.761629E+01 -1.958523E-01 + 4.438020E+01 4.532907E-02 + 2.142308E+01 5.244442E-01 + 1.030891E+01 5.006142E-01 + 4.553645E+00 8.945527E-02 + 2.132821E+00 -2.146262E-03 + 9.296970E-01 2.112113E-03 + 1.921470E-01 -4.133980E-04 + 8.759500E-02 3.209752E-04 + 3.770200E-02 -1.016140E-04 +Zn S + 5.820021E+06 9.967103E-07 + 8.715234E+05 7.754163E-06 + 1.983350E+05 4.076019E-05 + 5.617631E+04 1.722811E-04 + 1.832582E+04 6.259370E-04 + 6.614955E+03 2.032855E-03 + 2.579199E+03 5.954646E-03 + 1.068849E+03 1.576640E-02 + 4.651045E+02 3.637638E-02 + 2.104130E+02 6.892343E-02 + 9.761629E+01 8.238093E-02 + 4.438020E+01 -2.011360E-02 + 2.142308E+01 -3.252526E-01 + 1.030891E+01 -4.602899E-01 + 4.553645E+00 1.635546E-01 + 2.132821E+00 7.297118E-01 + 9.296970E-01 3.769751E-01 + 1.921470E-01 1.433224E-02 + 8.759500E-02 -6.671210E-03 + 3.770200E-02 1.766214E-03 +Zn S + 5.820021E+06 1.995818E-07 + 8.715234E+05 1.552973E-06 + 1.983350E+05 8.161259E-06 + 5.617631E+04 3.450747E-05 + 1.832582E+04 1.253275E-04 + 6.614955E+03 4.072990E-04 + 2.579199E+03 1.192734E-03 + 1.068849E+03 3.163140E-03 + 4.651045E+02 7.303942E-03 + 2.104130E+02 1.391279E-02 + 9.761629E+01 1.670620E-02 + 4.438020E+01 -4.035586E-03 + 2.142308E+01 -6.968861E-02 + 1.030891E+01 -1.030105E-01 + 4.553645E+00 4.471442E-02 + 2.132821E+00 2.150027E-01 + 9.296970E-01 2.220163E-01 + 1.921470E-01 -3.114776E-01 + 8.759500E-02 -5.693429E-01 + 3.770200E-02 -2.678440E-01 +Zn S + 5.820021E+06 -5.435910E-07 + 8.715234E+05 -4.336894E-06 + 1.983350E+05 -2.197572E-05 + 5.617631E+04 -9.747392E-05 + 1.832582E+04 -3.331615E-04 + 6.614955E+03 -1.166192E-03 + 2.579199E+03 -3.119308E-03 + 1.068849E+03 -9.239504E-03 + 4.651045E+02 -1.855471E-02 + 2.104130E+02 -4.281189E-02 + 9.761629E+01 -3.571095E-02 + 4.438020E+01 -1.638350E-02 + 2.142308E+01 2.644664E-01 + 1.030891E+01 2.086588E-01 + 4.553645E+00 -1.774382E-02 + 2.132821E+00 -1.353873E+00 + 9.296970E-01 8.182926E-01 + 1.921470E-01 1.695036E+00 + 8.759500E-02 -1.388656E+00 + 3.770200E-02 -2.188900E-01 +Zn S + 5.820021E+06 8.040791E-07 + 8.715234E+05 6.282936E-06 + 1.983350E+05 3.281868E-05 + 5.617631E+04 1.398858E-04 + 1.832582E+04 5.029836E-04 + 6.614955E+03 1.655419E-03 + 2.579199E+03 4.778677E-03 + 1.068849E+03 1.292479E-02 + 4.651045E+02 2.925831E-02 + 2.104130E+02 5.791816E-02 + 9.761629E+01 6.640681E-02 + 4.438020E+01 -7.388966E-03 + 2.142308E+01 -3.329989E-01 + 1.030891E+01 -5.917865E-01 + 4.553645E+00 9.011406E-01 + 2.132821E+00 1.585951E+00 + 9.296970E-01 -2.788008E+00 + 1.921470E-01 2.071884E+00 + 8.759500E-02 -6.012025E-01 + 3.770200E-02 -5.937184E-01 +Zn S + 3.770200E-02 1.000000E+00 +Zn S + 0.0162300 1.0000000 +Zn P + 2.441198E+04 -1.500000E-05 + 5.778518E+03 -1.350000E-04 + 1.876862E+03 -7.820000E-04 + 7.182361E+02 -3.478000E-03 + 3.048327E+02 -1.252000E-02 + 1.390453E+02 -3.701600E-02 + 6.680417E+01 -8.555900E-02 + 3.320699E+01 -1.447180E-01 + 1.692816E+01 -1.434420E-01 + 8.696229E+00 4.359500E-02 + 4.350510E+00 3.488880E-01 + 2.116523E+00 4.538650E-01 + 9.953870E-01 2.685940E-01 + 3.781120E-01 3.886800E-02 + 1.345790E-01 -2.492000E-03 + 4.628200E-02 1.014000E-03 +Zn P + 2.441198E+04 3.000000E-06 + 5.778518E+03 2.500000E-05 + 1.876862E+03 1.440000E-04 + 7.182361E+02 6.450000E-04 + 3.048327E+02 2.311000E-03 + 1.390453E+02 6.898000E-03 + 6.680417E+01 1.588200E-02 + 3.320699E+01 2.735000E-02 + 1.692816E+01 2.662100E-02 + 8.696229E+00 -1.085800E-02 + 4.350510E+00 -7.985300E-02 + 2.116523E+00 -1.061270E-01 + 9.953870E-01 -6.888300E-02 + 3.781120E-01 1.843850E-01 + 1.345790E-01 5.617880E-01 + 4.628200E-02 4.144160E-01 +Zn P + 2.441198E+04 5.000000E-06 + 5.778518E+03 4.200000E-05 + 1.876862E+03 2.380000E-04 + 7.182361E+02 1.088000E-03 + 3.048327E+02 3.821000E-03 + 1.390453E+02 1.164400E-02 + 6.680417E+01 2.616700E-02 + 3.320699E+01 4.675000E-02 + 1.692816E+01 4.330900E-02 + 8.696229E+00 -1.342900E-02 + 4.350510E+00 -1.538970E-01 + 2.116523E+00 -1.674130E-01 + 9.953870E-01 -8.499500E-02 + 3.781120E-01 4.508130E-01 + 1.345790E-01 6.408690E-01 + 4.628200E-02 5.417200E-02 +Zn P + 2.441198E+04 1.200000E-05 + 5.778518E+03 9.600000E-05 + 1.876862E+03 5.940000E-04 + 7.182361E+02 2.484000E-03 + 3.048327E+02 9.537000E-03 + 1.390453E+02 2.647900E-02 + 6.680417E+01 6.636600E-02 + 3.320699E+01 1.024580E-01 + 1.692816E+01 1.386830E-01 + 8.696229E+00 -8.014000E-02 + 4.350510E+00 -4.960690E-01 + 2.116523E+00 -4.635100E-01 + 9.953870E-01 8.745310E-01 + 3.781120E-01 6.297900E-01 + 1.345790E-01 -8.116860E-01 + 4.628200E-02 -1.089480E-01 +Zn P + 2.441198E+04 4.100000E-05 + 5.778518E+03 3.610000E-04 + 1.876862E+03 2.088000E-03 + 7.182361E+02 9.221000E-03 + 3.048327E+02 3.277300E-02 + 1.390453E+02 9.417900E-02 + 6.680417E+01 2.091320E-01 + 3.320699E+01 3.345690E-01 + 1.692816E+01 3.303590E-01 + 8.696229E+00 1.523470E-01 + 4.350510E+00 2.298400E-02 + 2.116523E+00 1.607000E-03 + 9.953870E-01 4.680000E-04 + 3.781120E-01 6.600000E-05 + 1.345790E-01 -2.000000E-06 +Zn P + 4.628200E-02 1.000000E+00 +Zn P + 0.0159200 1.0000000 +Zn D + 2.056177E+02 2.342000E-03 + 6.144981E+01 1.860600E-02 + 2.305689E+01 7.710200E-02 + 9.577739E+00 2.020260E-01 + 4.133734E+00 3.294540E-01 + 1.747518E+00 3.609760E-01 + 6.995600E-01 2.716570E-01 + 2.516080E-01 1.049810E-01 +Zn D + 2.056177E+02 3.279000E-03 + 6.144981E+01 2.617600E-02 + 2.305689E+01 1.113670E-01 + 9.577739E+00 3.045810E-01 + 4.133734E+00 3.862990E-01 + 1.747518E+00 -5.837500E-02 + 6.995600E-01 -5.388760E-01 + 2.516080E-01 -3.454730E-01 +Zn D + 2.056177E+02 3.740000E-03 + 6.144981E+01 3.182500E-02 + 2.305689E+01 1.322290E-01 + 9.577739E+00 4.245500E-01 + 4.133734E+00 1.203700E-01 + 1.747518E+00 -7.626610E-01 + 6.995600E-01 -1.128230E-01 + 2.516080E-01 8.096230E-01 +Zn D + 2.516080E-01 1.000000E+00 +Zn D + 0.0904900 1.0000000 +Zn F + 5.792200E+00 1.000000E+00 +Zn F + 1.485100E+00 1.000000E+00 +Zn F + 0.5486100 1.0000000 +Zn G + 4.114400E+00 1.0000000 +Zn G + 1.8293300 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Ga S + 6.558157E+06 8.000000E-06 + 9.820253E+05 6.220000E-05 + 2.234677E+05 3.270000E-04 + 6.328829E+04 1.379400E-03 + 2.064294E+04 4.999300E-03 + 7.450522E+03 1.606050E-02 + 2.905074E+03 4.601240E-02 + 1.204210E+03 1.152224E-01 + 5.243045E+02 2.373921E-01 + 2.374656E+02 3.531989E-01 + 1.105787E+02 2.915500E-01 + 5.137462E+01 8.121290E-02 + 2.444085E+01 7.655000E-04 + 1.176859E+01 1.612400E-03 + 5.342119E+00 -7.530000E-04 + 2.495036E+00 3.134000E-04 + 1.098773E+00 -1.306000E-04 + 2.601800E-01 5.130000E-05 + 1.270790E-01 -3.790000E-05 + 5.440800E-02 1.090000E-05 +Ga S + 6.558157E+06 -2.500000E-06 + 9.820253E+05 -1.930000E-05 + 2.234677E+05 -1.014000E-04 + 6.328829E+04 -4.281000E-04 + 2.064294E+04 -1.558200E-03 + 7.450522E+03 -5.046900E-03 + 2.905074E+03 -1.480560E-02 + 1.204210E+03 -3.894820E-02 + 5.243045E+02 -8.968320E-02 + 2.374656E+02 -1.664076E-01 + 1.105787E+02 -2.004010E-01 + 5.137462E+01 1.149430E-02 + 2.444085E+01 4.958134E-01 + 1.176859E+01 5.295550E-01 + 5.342119E+00 1.110185E-01 + 2.495036E+00 -7.000000E-04 + 1.098773E+00 2.228300E-03 + 2.601800E-01 -5.014000E-04 + 1.270790E-01 3.709000E-04 + 5.440800E-02 -1.070000E-04 +Ga S + 6.558157E+06 9.000000E-07 + 9.820253E+05 7.400000E-06 + 2.234677E+05 3.870000E-05 + 6.328829E+04 1.633000E-04 + 2.064294E+04 5.944000E-04 + 7.450522E+03 1.929200E-03 + 2.905074E+03 5.668900E-03 + 1.204210E+03 1.502820E-02 + 5.243045E+02 3.502220E-02 + 2.374656E+02 6.711350E-02 + 1.105787E+02 8.501560E-02 + 5.137462E+01 -4.721200E-03 + 2.444085E+01 -3.016737E-01 + 1.176859E+01 -4.825489E-01 + 5.342119E+00 8.916950E-02 + 2.495036E+00 7.287830E-01 + 1.098773E+00 4.288542E-01 + 2.601800E-01 2.072490E-02 + 1.270790E-01 -8.712800E-03 + 5.440800E-02 2.036500E-03 +Ga S + 6.558157E+06 2.000000E-07 + 9.820253E+05 1.700000E-06 + 2.234677E+05 9.000000E-06 + 6.328829E+04 3.800000E-05 + 2.064294E+04 1.382000E-04 + 7.450522E+03 4.489000E-04 + 2.905074E+03 1.318800E-03 + 1.204210E+03 3.501600E-03 + 5.243045E+02 8.167300E-03 + 2.374656E+02 1.573380E-02 + 1.105787E+02 2.002840E-02 + 5.137462E+01 -1.013600E-03 + 2.444085E+01 -7.501620E-02 + 1.176859E+01 -1.257980E-01 + 5.342119E+00 3.008570E-02 + 2.495036E+00 2.488169E-01 + 1.098773E+00 2.843706E-01 + 2.601800E-01 -3.110594E-01 + 1.270790E-01 -5.862062E-01 + 5.440800E-02 -2.783824E-01 +Ga S + 1.270790E-01 1.000000E+00 +Ga S + 5.440800E-02 1.000000E+00 +Ga S + 0.0143980 1.0000000 +Ga P + 8.050167E+03 3.169000E-04 + 1.907536E+03 2.764800E-03 + 6.186275E+02 1.512040E-02 + 2.353242E+02 5.995830E-02 + 9.889965E+01 1.733120E-01 + 4.424822E+01 3.410820E-01 + 2.061743E+01 3.896967E-01 + 9.780516E+00 1.839817E-01 + 4.441238E+00 2.188960E-02 + 1.964045E+00 1.160800E-03 + 8.335780E-01 2.735000E-04 + 1.934450E-01 1.260000E-05 + 5.611700E-02 -4.600000E-06 +Ga P + 8.050167E+03 -1.203000E-04 + 1.907536E+03 -1.049200E-03 + 6.186275E+02 -5.810200E-03 + 2.353242E+02 -2.343450E-02 + 9.889965E+01 -7.082700E-02 + 4.424822E+01 -1.465511E-01 + 2.061743E+01 -1.769660E-01 + 9.780516E+00 3.638210E-02 + 4.441238E+00 4.232848E-01 + 1.964045E+00 4.952586E-01 + 8.335780E-01 1.797428E-01 + 1.934450E-01 6.213200E-03 + 5.611700E-02 -7.406000E-04 +Ga P + 8.050167E+03 2.000000E-05 + 1.907536E+03 1.689000E-04 + 6.186275E+02 9.668000E-04 + 2.353242E+02 3.779700E-03 + 9.889965E+01 1.190820E-02 + 4.424822E+01 2.356930E-02 + 2.061743E+01 3.142330E-02 + 9.780516E+00 -1.361880E-02 + 4.441238E+00 -7.340030E-02 + 1.964045E+00 -1.264785E-01 + 8.335780E-01 1.585790E-02 + 1.934450E-01 5.073757E-01 + 5.611700E-02 6.002606E-01 +Ga P + 1.934450E-01 1.000000E+00 +Ga P + 5.611700E-02 1.000000E+00 +Ga P + 0.0193000 1.0000000 +Ga D + 2.441474E+02 2.027000E-03 + 7.306759E+01 1.650880E-02 + 2.759208E+01 7.038230E-02 + 1.154652E+01 1.911430E-01 + 5.048628E+00 3.254092E-01 + 2.178465E+00 3.678199E-01 + 9.002530E-01 2.744685E-01 + 3.373270E-01 9.562320E-02 +Ga D + 3.373270E-01 1.000000E+00 +Ga D + 1.169000E-01 1.000000E+00 +Ga D + 0.0387000 1.0000000 +Ga F + 2.881000E-01 1.0000000 +Ga F + 0.0980000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Ge S + 7.447967E+06 7.400000E-06 + 1.115318E+06 5.740000E-05 + 2.538426E+05 3.019000E-04 + 7.191529E+04 1.273300E-03 + 2.347018E+04 4.612300E-03 + 8.477492E+03 1.482140E-02 + 3.308391E+03 4.255360E-02 + 1.372605E+03 1.073055E-01 + 5.982201E+02 2.245178E-01 + 2.713860E+02 3.453131E-01 + 1.269780E+02 3.045261E-01 + 6.022207E+01 9.906700E-02 + 2.801858E+01 4.131700E-03 + 1.351752E+01 1.034700E-03 + 6.309406E+00 -4.856000E-04 + 2.904534E+00 1.805000E-04 + 1.287556E+00 -9.120000E-05 + 3.365520E-01 3.780000E-05 + 1.677320E-01 -2.660000E-05 + 7.106900E-02 7.200000E-06 +Ge S + 7.447967E+06 -2.300000E-06 + 1.115318E+06 -1.790000E-05 + 2.538426E+05 -9.400000E-05 + 7.191529E+04 -3.964000E-04 + 2.347018E+04 -1.442500E-03 + 8.477492E+03 -4.667500E-03 + 3.308391E+03 -1.371530E-02 + 1.372605E+03 -3.617970E-02 + 5.982201E+02 -8.416790E-02 + 2.713860E+02 -1.588767E-01 + 1.269780E+02 -2.033807E-01 + 6.022207E+01 -2.514100E-02 + 2.801858E+01 4.575152E-01 + 1.351752E+01 5.571939E-01 + 6.309406E+00 1.397055E-01 + 2.904534E+00 2.264500E-03 + 1.287556E+00 2.092700E-03 + 3.365520E-01 -4.739000E-04 + 1.677320E-01 3.281000E-04 + 7.106900E-02 -9.160000E-05 +Ge S + 7.447967E+06 9.000000E-07 + 1.115318E+06 6.900000E-06 + 2.538426E+05 3.620000E-05 + 7.191529E+04 1.528000E-04 + 2.347018E+04 5.563000E-04 + 8.477492E+03 1.801800E-03 + 3.308391E+03 5.308500E-03 + 1.372605E+03 1.408770E-02 + 5.982201E+02 3.320130E-02 + 2.713860E+02 6.446210E-02 + 1.269780E+02 8.695400E-02 + 6.022207E+01 1.187450E-02 + 2.801858E+01 -2.724534E-01 + 1.351752E+01 -5.001452E-01 + 6.309406E+00 1.085540E-02 + 2.904534E+00 7.216469E-01 + 1.287556E+00 4.805213E-01 + 3.365520E-01 2.777380E-02 + 1.677320E-01 -1.022970E-02 + 7.106900E-02 2.244400E-03 +Ge S + 7.447967E+06 -2.000000E-07 + 1.115318E+06 -1.800000E-06 + 2.538426E+05 -9.300000E-06 + 7.191529E+04 -3.920000E-05 + 2.347018E+04 -1.426000E-04 + 8.477492E+03 -4.621000E-04 + 3.308391E+03 -1.361400E-03 + 1.372605E+03 -3.617500E-03 + 5.982201E+02 -8.535900E-03 + 2.713860E+02 -1.665060E-02 + 1.269780E+02 -2.259110E-02 + 6.022207E+01 -3.214700E-03 + 2.801858E+01 7.449980E-02 + 1.351752E+01 1.440333E-01 + 6.309406E+00 -8.081500E-03 + 2.904534E+00 -2.704163E-01 + 1.287556E+00 -3.401607E-01 + 3.365520E-01 2.922084E-01 + 1.677320E-01 6.190657E-01 + 7.106900E-02 2.863276E-01 +Ge S + 3.365520E-01 1.000000E+00 +Ge S + 7.106900E-02 1.000000E+00 +Ge S + 0.0273700 1.0000000 +Ge P + 6.979598E+03 4.569000E-04 + 1.654165E+03 3.956200E-03 + 5.360286E+02 2.131430E-02 + 2.035371E+02 8.187150E-02 + 8.523753E+01 2.223732E-01 + 3.784196E+01 3.905659E-01 + 1.740651E+01 3.560415E-01 + 7.881492E+00 1.070312E-01 + 3.533213E+00 3.694100E-03 + 1.521473E+00 1.921900E-03 + 5.627040E-01 -4.164000E-04 + 1.990930E-01 1.917000E-04 + 6.703100E-02 -6.120000E-05 +Ge P + 6.979598E+03 -1.756000E-04 + 1.654165E+03 -1.530500E-03 + 5.360286E+02 -8.314500E-03 + 2.035371E+02 -3.287180E-02 + 8.523753E+01 -9.316610E-02 + 3.784196E+01 -1.755542E-01 + 1.740651E+01 -1.467912E-01 + 7.881492E+00 1.862934E-01 + 3.533213E+00 5.264862E-01 + 1.521473E+00 3.970859E-01 + 5.627040E-01 5.714750E-02 + 1.990930E-01 -3.347800E-03 + 6.703100E-02 1.273800E-03 +Ge P + 6.979598E+03 3.480000E-05 + 1.654165E+03 3.014000E-04 + 5.360286E+02 1.648700E-03 + 2.035371E+02 6.498200E-03 + 8.523753E+01 1.863830E-02 + 3.784196E+01 3.506130E-02 + 1.740651E+01 2.958920E-02 + 7.881492E+00 -4.724580E-02 + 3.533213E+00 -1.249847E-01 + 1.521473E+00 -1.210801E-01 + 5.627040E-01 1.368669E-01 + 1.990930E-01 5.754730E-01 + 6.703100E-02 4.442689E-01 +Ge P + 5.627040E-01 1.000000E+00 +Ge P + 6.703100E-02 1.000000E+00 +Ge P + 0.0213680 1.0000000 +Ge D + 2.822391E+02 1.827500E-03 + 8.454996E+01 1.515450E-02 + 3.207366E+01 6.604600E-02 + 1.349750E+01 1.839470E-01 + 5.958550E+00 3.227872E-01 + 2.610788E+00 3.729459E-01 + 1.103987E+00 2.751730E-01 + 4.240490E-01 8.852340E-02 +Ge D + 4.240490E-01 1.000000E+00 +Ge D + 1.520000E-01 1.000000E+00 +Ge D + 0.0528000 1.0000000 +Ge F + 3.458000E-01 1.0000000 +Ge F + 0.1323000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +As S + 8.482340E+06 6.800000E-06 + 1.270151E+06 5.280000E-05 + 2.890570E+05 2.774000E-04 + 8.187985E+04 1.170200E-03 + 2.671656E+04 4.242100E-03 + 9.647584E+03 1.365570E-02 + 3.764119E+03 3.933990E-02 + 1.561566E+03 9.992920E-02 + 6.808147E+02 2.121555E-01 + 3.092412E+02 3.363866E-01 + 1.452574E+02 3.155125E-01 + 6.973905E+01 1.181312E-01 + 3.177032E+01 8.007600E-03 + 1.539176E+01 3.293000E-04 + 7.341526E+00 -1.523000E-04 + 3.323716E+00 2.470000E-05 + 1.485867E+00 -3.660000E-05 + 4.210860E-01 1.450000E-05 + 2.115000E-01 -9.400000E-06 + 8.897400E-02 2.600000E-06 +As S + 8.482340E+06 -2.100000E-06 + 1.270151E+06 -1.650000E-05 + 2.890570E+05 -8.660000E-05 + 8.187985E+04 -3.653000E-04 + 2.671656E+04 -1.330900E-03 + 9.647584E+03 -4.309300E-03 + 3.764119E+03 -1.269730E-02 + 1.561566E+03 -3.361600E-02 + 6.808147E+02 -7.894700E-02 + 3.092412E+02 -1.514458E-01 + 1.452574E+02 -2.042014E-01 + 6.973905E+01 -5.573670E-02 + 3.177032E+01 4.187607E-01 + 1.539176E+01 5.758762E-01 + 7.341526E+00 1.696842E-01 + 3.323716E+00 6.066200E-03 + 1.485867E+00 1.760500E-03 + 4.210860E-01 -3.660000E-04 + 2.115000E-01 2.316000E-04 + 8.897400E-02 -6.610000E-05 +As S + 8.482340E+06 8.000000E-07 + 1.270151E+06 6.400000E-06 + 2.890570E+05 3.370000E-05 + 8.187985E+04 1.423000E-04 + 2.671656E+04 5.188000E-04 + 9.647584E+03 1.680200E-03 + 3.764119E+03 4.967700E-03 + 1.561566E+03 1.321150E-02 + 6.808147E+02 3.145660E-02 + 3.092412E+02 6.184460E-02 + 1.452574E+02 8.795660E-02 + 6.973905E+01 2.575480E-02 + 3.177032E+01 -2.455459E-01 + 1.539176E+01 -5.090572E-01 + 7.341526E+00 -5.557490E-02 + 3.323716E+00 7.083796E-01 + 1.485867E+00 5.231027E-01 + 4.210860E-01 3.481760E-02 + 2.115000E-01 -1.111760E-02 + 8.897400E-02 2.363600E-03 +As S + 8.482340E+06 -2.000000E-07 + 1.270151E+06 -1.800000E-06 + 2.890570E+05 -9.300000E-06 + 8.187985E+04 -3.920000E-05 + 2.671656E+04 -1.429000E-04 + 9.647584E+03 -4.629000E-04 + 3.764119E+03 -1.368700E-03 + 1.561566E+03 -3.644000E-03 + 6.808147E+02 -8.688400E-03 + 3.092412E+02 -1.715560E-02 + 1.452574E+02 -2.455140E-02 + 6.973905E+01 -7.352400E-03 + 3.177032E+01 7.200870E-02 + 1.539176E+01 1.576254E-01 + 7.341526E+00 1.420740E-02 + 3.323716E+00 -2.851593E-01 + 1.485867E+00 -3.885347E-01 + 4.210860E-01 2.691061E-01 + 2.115000E-01 6.495337E-01 + 8.897400E-02 2.974047E-01 +As S + 4.210860E-01 1.000000E+00 +As S + 8.897400E-02 1.000000E+00 +As S + 0.0334070 1.0000000 +As P + 7.423861E+03 4.599000E-04 + 1.759517E+03 3.982300E-03 + 5.702292E+02 2.146380E-02 + 2.165800E+02 8.246170E-02 + 9.073425E+01 2.238902E-01 + 4.030879E+01 3.920704E-01 + 1.855550E+01 3.542238E-01 + 8.396543E+00 1.048641E-01 + 3.767367E+00 3.366400E-03 + 1.629701E+00 1.849500E-03 + 5.682630E-01 -4.496000E-04 + 2.225030E-01 2.297000E-04 + 8.040500E-02 -7.190000E-05 +As P + 7.423861E+03 -1.794000E-04 + 1.759517E+03 -1.564100E-03 + 5.702292E+02 -8.499900E-03 + 2.165800E+02 -3.363270E-02 + 9.073425E+01 -9.532280E-02 + 4.030879E+01 -1.793626E-01 + 1.855550E+01 -1.466682E-01 + 8.396543E+00 1.966016E-01 + 3.767367E+00 5.372088E-01 + 1.629701E+00 3.857361E-01 + 5.682630E-01 4.709470E-02 + 2.225030E-01 -5.400600E-03 + 8.040500E-02 1.530500E-03 +As P + 7.423861E+03 3.990000E-05 + 1.759517E+03 3.488000E-04 + 5.702292E+02 1.895300E-03 + 2.165800E+02 7.532500E-03 + 9.073425E+01 2.143150E-02 + 4.030879E+01 4.078070E-02 + 1.855550E+01 3.252490E-02 + 8.396543E+00 -5.488320E-02 + 3.767367E+00 -1.511922E-01 + 1.629701E+00 -1.249011E-01 + 5.682630E-01 2.089154E-01 + 2.225030E-01 5.855293E-01 + 8.040500E-02 3.644660E-01 +As P + 5.682630E-01 1.000000E+00 +As P + 8.040500E-02 1.000000E+00 +As P + 0.0267990 1.0000000 +As D + 3.210196E+02 1.684000E-03 + 9.624931E+01 1.415860E-02 + 3.664496E+01 6.282590E-02 + 1.549396E+01 1.784993E-01 + 6.891138E+00 3.209452E-01 + 3.054831E+00 3.773515E-01 + 1.314241E+00 2.750231E-01 + 5.134300E-01 8.288340E-02 +As D + 5.134300E-01 1.000000E+00 +As D + 1.877000E-01 1.000000E+00 +As D + 0.0700000 1.0000000 +As F + 4.158000E-01 1.0000000 +As F + 0.1690000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Se S + 9.563600E+06 6.300000E-06 + 1.432100E+06 4.890000E-05 + 3.259100E+05 2.574000E-04 + 9.231200E+04 1.086100E-03 + 3.011600E+04 3.939900E-03 + 1.087200E+04 1.270410E-02 + 4.240100E+03 3.671560E-02 + 1.758400E+03 9.386720E-02 + 7.665900E+02 2.017677E-01 + 3.484300E+02 3.280540E-01 + 1.640300E+02 3.238334E-01 + 7.914200E+01 1.352337E-01 + 3.552400E+01 1.170750E-02 + 1.730500E+01 -3.436000E-04 + 8.378400E+00 1.665000E-04 + 3.740500E+00 -1.188000E-04 + 1.689000E+00 2.040000E-05 + 5.092700E-01 -1.170000E-05 + 2.552000E-01 8.300000E-06 + 1.065100E-01 -1.900000E-06 +Se S + 9.563600E+06 -2.000000E-06 + 1.432100E+06 -1.530000E-05 + 3.259100E+05 -8.060000E-05 + 9.231200E+04 -3.400000E-04 + 3.011600E+04 -1.239700E-03 + 1.087200E+04 -4.017700E-03 + 4.240100E+03 -1.186720E-02 + 1.758400E+03 -3.153400E-02 + 7.665900E+02 -7.464390E-02 + 3.484300E+02 -1.452179E-01 + 1.640300E+02 -2.038441E-01 + 7.914200E+01 -7.887110E-02 + 3.552400E+01 3.845825E-01 + 1.730500E+01 5.865270E-01 + 8.378400E+00 1.973591E-01 + 3.740500E+00 1.001020E-02 + 1.689000E+00 1.316000E-03 + 5.092700E-01 -2.101000E-04 + 2.552000E-01 1.109000E-04 + 1.065100E-01 -3.800000E-05 +Se S + 9.563600E+06 8.000000E-07 + 1.432100E+06 6.000000E-06 + 3.259100E+05 3.170000E-05 + 9.231200E+04 1.337000E-04 + 3.011600E+04 4.883000E-04 + 1.087200E+04 1.582100E-03 + 4.240100E+03 4.691900E-03 + 1.758400E+03 1.250980E-02 + 7.665900E+02 3.003810E-02 + 3.484300E+02 5.972710E-02 + 1.640300E+02 8.846960E-02 + 7.914200E+01 3.639200E-02 + 3.552400E+01 -2.235329E-01 + 1.730500E+01 -5.122462E-01 + 8.378400E+00 -1.084224E-01 + 3.740500E+00 6.936372E-01 + 1.689000E+00 5.558711E-01 + 5.092700E-01 4.098060E-02 + 2.552000E-01 -1.138320E-02 + 1.065100E-01 2.425600E-03 +Se S + 9.563600E+06 -2.000000E-07 + 1.432100E+06 -1.800000E-06 + 3.259100E+05 -9.300000E-06 + 9.231200E+04 -3.910000E-05 + 3.011600E+04 -1.428000E-04 + 1.087200E+04 -4.627000E-04 + 4.240100E+03 -1.372200E-03 + 1.758400E+03 -3.662800E-03 + 7.665900E+02 -8.806100E-03 + 3.484300E+02 -1.758670E-02 + 1.640300E+02 -2.620740E-02 + 7.914200E+01 -1.099640E-02 + 3.552400E+01 6.956970E-02 + 1.730500E+01 1.683947E-01 + 8.378400E+00 3.461600E-02 + 3.740500E+00 -2.978702E-01 + 1.689000E+00 -4.322569E-01 + 5.092700E-01 2.631611E-01 + 2.552000E-01 6.757217E-01 + 1.065100E-01 2.956495E-01 +Se S + 5.092700E-01 1.000000E+00 +Se S + 1.065100E-01 1.000000E+00 +Se S + 0.0392010 1.0000000 +Se P + 8.004300E+03 4.505000E-04 + 1.896900E+03 3.904900E-03 + 6.147100E+02 2.109010E-02 + 2.335000E+02 8.129200E-02 + 9.785600E+01 2.217841E-01 + 4.351400E+01 3.907270E-01 + 2.006300E+01 3.559714E-01 + 9.112700E+00 1.073272E-01 + 4.106300E+00 3.698500E-03 + 1.794900E+00 1.803200E-03 + 6.243200E-01 -4.501000E-04 + 2.461500E-01 2.208000E-04 + 8.891700E-02 -7.220000E-05 +Se P + 8.004300E+03 -1.783000E-04 + 1.896900E+03 -1.555400E-03 + 6.147100E+02 -8.472700E-03 + 2.335000E+02 -3.362450E-02 + 9.785600E+01 -9.582670E-02 + 4.351400E+01 -1.813907E-01 + 2.006300E+01 -1.503152E-01 + 9.112700E+00 1.948263E-01 + 4.106300E+00 5.415554E-01 + 1.794900E+00 3.837299E-01 + 6.243200E-01 4.442320E-02 + 2.461500E-01 -5.013200E-03 + 8.891700E-02 1.687900E-03 +Se P + 8.004300E+03 4.300000E-05 + 1.896900E+03 3.770000E-04 + 6.147100E+02 2.046500E-03 + 2.335000E+02 8.189900E-03 + 9.785600E+01 2.333560E-02 + 4.351400E+01 4.498130E-02 + 2.006300E+01 3.574750E-02 + 9.112700E+00 -5.868660E-02 + 4.106300E+00 -1.709573E-01 + 1.794900E+00 -1.293583E-01 + 6.243200E-01 2.647063E-01 + 2.461500E-01 5.778069E-01 + 8.891700E-02 3.275508E-01 +Se P + 6.243200E-01 1.000000E+00 +Se P + 8.891700E-02 1.000000E+00 +Se P + 0.0302510 1.0000000 +Se D + 3.618500E+02 1.565500E-03 + 1.085500E+02 1.332620E-02 + 4.143300E+01 6.015270E-02 + 1.757900E+01 1.740293E-01 + 7.862700E+00 3.195690E-01 + 3.518000E+00 3.812029E-01 + 1.534800E+00 2.746086E-01 + 6.081300E-01 7.825510E-02 +Se D + 6.081300E-01 1.000000E+00 +Se D + 2.220000E-01 1.000000E+00 +Se D + 0.0837000 1.0000000 +Se F + 4.620000E-01 1.0000000 +Se F + 0.1880000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Br S + 1.063900E+07 5.900000E-06 + 1.593400E+06 4.610000E-05 + 3.626100E+05 2.422000E-04 + 1.027000E+05 1.022600E-03 + 3.350100E+04 3.711300E-03 + 1.209300E+04 1.197850E-02 + 4.715900E+03 3.469270E-02 + 1.955600E+03 8.912390E-02 + 8.526100E+02 1.934557E-01 + 3.876700E+02 3.209019E-01 + 1.826800E+02 3.299233E-01 + 8.824500E+01 1.494121E-01 + 3.926300E+01 1.499380E-02 + 1.923400E+01 -9.165000E-04 + 9.405700E+00 4.380000E-04 + 4.160100E+00 -2.398000E-04 + 1.899500E+00 7.360000E-05 + 6.047200E-01 -3.670000E-05 + 3.011400E-01 2.390000E-05 + 1.251500E-01 -5.600000E-06 +Br S + 1.063900E+07 -1.900000E-06 + 1.593400E+06 -1.450000E-05 + 3.626100E+05 -7.610000E-05 + 1.027000E+05 -3.210000E-04 + 3.350100E+04 -1.170900E-03 + 1.209300E+04 -3.796800E-03 + 4.715900E+03 -1.123070E-02 + 1.955600E+03 -2.992770E-02 + 8.526100E+02 -7.127060E-02 + 3.876700E+02 -1.403136E-01 + 1.826800E+02 -2.030763E-01 + 8.824500E+01 -9.609850E-02 + 3.926300E+01 3.558086E-01 + 1.923400E+01 5.921792E-01 + 9.405700E+00 2.215977E-01 + 4.160100E+00 1.376480E-02 + 1.899500E+00 8.395000E-04 + 6.047200E-01 -4.510000E-05 + 3.011400E-01 -8.500000E-06 + 1.251500E-01 -1.240000E-05 +Br S + 1.063900E+07 7.000000E-07 + 1.593400E+06 5.700000E-06 + 3.626100E+05 3.030000E-05 + 1.027000E+05 1.275000E-04 + 3.350100E+04 4.659000E-04 + 1.209300E+04 1.509600E-03 + 4.715900E+03 4.485200E-03 + 1.955600E+03 1.198350E-02 + 8.526100E+02 2.895710E-02 + 3.876700E+02 5.815660E-02 + 1.826800E+02 8.881330E-02 + 8.824500E+01 4.452440E-02 + 3.926300E+01 -2.060387E-01 + 1.923400E+01 -5.127017E-01 + 9.405700E+00 -1.509349E-01 + 4.160100E+00 6.789203E-01 + 1.899500E+00 5.817697E-01 + 6.047200E-01 4.675550E-02 + 3.011400E-01 -1.118250E-02 + 1.251500E-01 2.440200E-03 +Br S + 1.063900E+07 -2.000000E-07 + 1.593400E+06 -1.800000E-06 + 3.626100E+05 -9.300000E-06 + 1.027000E+05 -3.910000E-05 + 3.350100E+04 -1.428000E-04 + 1.209300E+04 -4.628000E-04 + 4.715900E+03 -1.375000E-03 + 1.955600E+03 -3.678400E-03 + 8.526100E+02 -8.898100E-03 + 3.876700E+02 -1.795290E-02 + 1.826800E+02 -2.757320E-02 + 8.824500E+01 -1.409530E-02 + 3.926300E+01 6.725610E-02 + 1.923400E+01 1.766928E-01 + 9.405700E+00 5.288610E-02 + 4.160100E+00 -3.075955E-01 + 1.899500E+00 -4.700658E-01 + 6.047200E-01 2.558761E-01 + 3.011400E-01 6.980341E-01 + 1.251500E-01 2.967256E-01 +Br S + 6.047200E-01 1.000000E+00 +Br S + 1.251500E-01 1.000000E+00 +Br S + 0.0455930 1.0000000 +Br P + 8.676500E+03 4.357000E-04 + 2.055900E+03 3.781500E-03 + 6.662300E+02 2.047820E-02 + 2.531000E+02 7.928340E-02 + 1.061200E+02 2.178473E-01 + 4.724200E+01 3.878585E-01 + 2.182500E+01 3.594350E-01 + 9.968400E+00 1.121995E-01 + 4.517100E+00 4.387400E-03 + 1.998200E+00 1.780900E-03 + 7.098800E-01 -4.576000E-04 + 2.814500E-01 2.122000E-04 + 1.020400E-01 -7.340000E-05 +Br P + 8.676500E+03 -1.748000E-04 + 2.055900E+03 -1.526300E-03 + 6.662300E+02 -8.339900E-03 + 2.531000E+02 -3.322030E-02 + 1.061200E+02 -9.541800E-02 + 4.724200E+01 -1.824026E-01 + 2.182500E+01 -1.558308E-01 + 9.968400E+00 1.867899E-01 + 4.517100E+00 5.427733E-01 + 1.998200E+00 3.873309E-01 + 7.098800E-01 4.530690E-02 + 2.814500E-01 -4.378400E-03 + 1.020400E-01 1.811100E-03 +Br P + 8.676500E+03 4.510000E-05 + 2.055900E+03 3.964000E-04 + 6.662300E+02 2.155500E-03 + 2.531000E+02 8.672000E-03 + 1.061200E+02 2.486800E-02 + 4.724200E+01 4.854720E-02 + 2.182500E+01 3.961560E-02 + 9.968400E+00 -6.057490E-02 + 4.517100E+00 -1.871699E-01 + 1.998200E+00 -1.377757E-01 + 7.098800E-01 2.928021E-01 + 2.814500E-01 5.760896E-01 + 1.020400E-01 3.078617E-01 +Br P + 7.098800E-01 1.000000E+00 +Br P + 1.020400E-01 1.000000E+00 +Br P + 0.0351420 1.0000000 +Br D + 4.038300E+02 1.473200E-03 + 1.211700E+02 1.267250E-02 + 4.634500E+01 5.804510E-02 + 1.972100E+01 1.705103E-01 + 8.862400E+00 3.185958E-01 + 3.996200E+00 3.845023E-01 + 1.763600E+00 2.737737E-01 + 7.061900E-01 7.439670E-02 +Br D + 7.061900E-01 1.000000E+00 +Br D + 2.639000E-01 1.000000E+00 +Br D + 0.1047000 1.0000000 +Br F + 5.515000E-01 1.0000000 +Br F + 0.2580000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Kr S + 1.171811E+07 5.600000E-06 + 1.754604E+06 4.380000E-05 + 3.992813E+05 2.305000E-04 + 1.130846E+05 9.733000E-04 + 3.688593E+04 3.533700E-03 + 1.331221E+04 1.141670E-02 + 5.189988E+03 3.313250E-02 + 2.151660E+03 8.544640E-02 + 9.380325E+02 1.869124E-01 + 4.265573E+02 3.149761E-01 + 2.010666E+02 3.343334E-01 + 9.709761E+01 1.608810E-01 + 4.299872E+01 1.784350E-02 + 2.117707E+01 -1.379300E-03 + 1.042675E+01 6.572000E-04 + 4.585008E+00 -3.388000E-04 + 2.117603E+00 1.211000E-04 + 7.070570E-01 -5.890000E-05 + 3.492250E-01 3.660000E-05 + 1.448210E-01 -8.600000E-06 +Kr S + 1.171811E+07 -1.800000E-06 + 1.754604E+06 -1.380000E-05 + 3.992813E+05 -7.260000E-05 + 1.130846E+05 -3.063000E-04 + 3.688593E+04 -1.117700E-03 + 1.331221E+04 -3.627000E-03 + 5.189988E+03 -1.074320E-02 + 2.151660E+03 -2.869920E-02 + 9.380325E+02 -6.866790E-02 + 4.265573E+02 -1.365155E-01 + 2.010666E+02 -2.022458E-01 + 9.709761E+01 -1.090569E-01 + 4.299872E+01 3.318768E-01 + 2.117707E+01 5.948250E-01 + 1.042675E+01 2.424825E-01 + 4.585008E+00 1.722410E-02 + 2.117603E+00 3.685000E-04 + 7.070570E-01 1.104000E-04 + 3.492250E-01 -1.153000E-04 + 1.448210E-01 9.000000E-06 +Kr S + 1.171811E+07 7.000000E-07 + 1.754604E+06 5.500000E-06 + 3.992813E+05 2.920000E-05 + 1.130846E+05 1.228000E-04 + 3.688593E+04 4.491000E-04 + 1.331221E+04 1.455700E-03 + 5.189988E+03 4.331900E-03 + 2.151660E+03 1.159650E-02 + 9.380325E+02 2.815850E-02 + 4.265573E+02 5.703390E-02 + 2.010666E+02 8.913560E-02 + 9.709761E+01 5.084210E-02 + 4.299872E+01 -1.921030E-01 + 2.117707E+01 -5.121040E-01 + 1.042675E+01 -1.857007E-01 + 4.585008E+00 6.654119E-01 + 2.117603E+00 6.023925E-01 + 7.070570E-01 5.217070E-02 + 3.492250E-01 -1.064530E-02 + 1.448210E-01 2.422600E-03 +Kr S + 1.171811E+07 -2.000000E-07 + 1.754604E+06 -1.800000E-06 + 3.992813E+05 -9.300000E-06 + 1.130846E+05 -3.910000E-05 + 3.688593E+04 -1.430000E-04 + 1.331221E+04 -4.639000E-04 + 5.189988E+03 -1.380100E-03 + 2.151660E+03 -3.700100E-03 + 9.380325E+02 -8.992100E-03 + 4.265573E+02 -1.830210E-02 + 2.010666E+02 -2.875590E-02 + 9.709761E+01 -1.673240E-02 + 4.299872E+01 6.524100E-02 + 2.117707E+01 1.834422E-01 + 1.042675E+01 6.921830E-02 + 4.585008E+00 -3.156034E-01 + 2.117603E+00 -5.031501E-01 + 7.070570E-01 2.490072E-01 + 3.492250E-01 7.171571E-01 + 1.448210E-01 2.987456E-01 +Kr S + 7.070570E-01 1.000000E+00 +Kr S + 1.448210E-01 1.000000E+00 +Kr S + 0.0519850 1.0000000 +Kr P + 9.366309E+03 4.231000E-04 + 2.219554E+03 3.674300E-03 + 7.194529E+02 1.993120E-02 + 2.734645E+02 7.742220E-02 + 1.147523E+02 2.140386E-01 + 5.115557E+01 3.848556E-01 + 2.368268E+01 3.626340E-01 + 1.087548E+01 1.170818E-01 + 4.955131E+00 5.121000E-03 + 2.217267E+00 1.753900E-03 + 8.064100E-01 -4.573000E-04 + 3.221540E-01 2.199000E-04 + 1.176190E-01 -6.680000E-05 +Kr P + 9.366309E+03 -1.720000E-04 + 2.219554E+03 -1.502500E-03 + 7.194529E+02 -8.226900E-03 + 2.734645E+02 -3.285660E-02 + 1.147523E+02 -9.501350E-02 + 5.115557E+01 -1.833106E-01 + 2.368268E+01 -1.612161E-01 + 1.087548E+01 1.787644E-01 + 4.955131E+00 5.437885E-01 + 2.217267E+00 3.913387E-01 + 8.064100E-01 4.625700E-02 + 3.221540E-01 -4.780000E-03 + 1.176190E-01 1.392300E-03 +Kr P + 9.366309E+03 4.660000E-05 + 2.219554E+03 4.100000E-04 + 7.194529E+02 2.232800E-03 + 2.734645E+02 9.014400E-03 + 1.147523E+02 2.601150E-02 + 5.115557E+01 5.133400E-02 + 2.368268E+01 4.309290E-02 + 1.087548E+01 -6.150400E-02 + 4.955131E+00 -2.003424E-01 + 2.217267E+00 -1.457364E-01 + 8.064100E-01 3.112161E-01 + 3.221540E-01 5.764581E-01 + 1.176190E-01 2.939391E-01 +Kr P + 8.064100E-01 1.000000E+00 +Kr P + 1.176190E-01 1.000000E+00 +Kr P + 0.0400330 1.0000000 +Kr D + 4.461613E+02 1.404400E-03 + 1.339648E+02 1.217150E-02 + 5.134591E+01 5.639190E-02 + 2.191691E+01 1.676430E-01 + 9.893725E+00 3.177368E-01 + 4.492527E+00 3.872647E-01 + 2.002293E+00 2.728006E-01 + 8.084090E-01 7.120840E-02 +Kr D + 8.084090E-01 1.000000E+00 +Kr D + 3.006000E-01 1.000000E+00 +Kr D + 0.1257000 1.0000000 +Kr F + 6.622000E-01 1.0000000 +Kr F + 0.3280000 1.0000000 +#BASIS SET for ghost atom X: +3s3p3d +X S + 0.0220100E+00 1.000000E+00 +X S + 0.0110050E+00 1.000000E+00 +X S + 0.0055025E+00 1.000000E+00 +X P + 0.0178450E+00 1.000000E+00 +X P + 0.0089225E+00 1.000000E+00 +X P + 0.0446125E-01 1.000000E+00 +X D + 0.0500000E+00 1.000000E+00 +X D + 0.0250000E+00 1.000000E+00 +X D + 0.0125000E+00 1.000000E+00 +END diff --git a/basis/aug-cc-pvtz+3s3p3d_C2H4 b/basis/aug-cc-pvtz+3s3p3d_C2H4 new file mode 100644 index 0000000..96ffa6e --- /dev/null +++ b/basis/aug-cc-pvtz+3s3p3d_C2H4 @@ -0,0 +1,4785 @@ +# +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version 2.1.2+1869.g5f3148a9.dirty +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: aug-cc-pVTZ +# Description: aug-cc-pVTZ +# Role: orbital +# Version: 1 (Data from ccRepo/Grant Hill) +#---------------------------------------------------------------------- + + +BASIS "ao basis" PRINT +#BASIS SET: (8s,3p,2d) -> [4s,3p,2d] +H S + 3.387000E+01 6.068000E-03 + 5.095000E+00 4.530800E-02 + 1.159000E+00 2.028220E-01 + 3.258000E-01 5.039030E-01 + 1.027000E-01 3.834210E-01 +H S + 3.258000E-01 1.000000E+00 +H S + 1.027000E-01 1.000000E+00 +H S + 0.0252600 1.0000000 +H P + 1.407000E+00 1.000000E+00 +H P + 3.880000E-01 1.000000E+00 +H P + 0.1020000 1.0000000 +H D + 1.057000E+00 1.0000000 +H D + 0.2470000 1.0000000 +#BASIS SET: (9s,3p,2d) -> [4s,3p,2d] +He S + 2.340000E+02 2.587000E-03 + 3.516000E+01 1.953300E-02 + 7.989000E+00 9.099800E-02 + 2.212000E+00 2.720500E-01 + 6.669000E-01 4.780650E-01 + 2.089000E-01 3.077370E-01 +He S + 6.669000E-01 1.000000E+00 +He S + 2.089000E-01 1.000000E+00 +He S + 0.0513800 1.0000000 +He P + 3.044000E+00 1.000000E+00 +He P + 7.580000E-01 1.000000E+00 +He P + 0.1993000 1.0000000 +He D + 1.965000E+00 1.0000000 +He D + 0.4592000 1.0000000 +#BASIS SET: (25s,8p,3d,2f) -> [5s,4p,3d,2f] +Li S + 5.988000E+03 1.330000E-04 + 8.989000E+02 1.025000E-03 + 2.059000E+02 5.272000E-03 + 5.924000E+01 2.092900E-02 + 1.987000E+01 6.634000E-02 + 7.406000E+00 1.657750E-01 + 2.930000E+00 3.150380E-01 + 1.189000E+00 3.935230E-01 + 4.798000E-01 1.908700E-01 + 7.509000E-02 5.414000E-03 + 2.832000E-02 -1.328000E-03 +Li S + 5.988000E+03 -2.100000E-05 + 8.989000E+02 -1.610000E-04 + 2.059000E+02 -8.200000E-04 + 5.924000E+01 -3.326000E-03 + 1.987000E+01 -1.051900E-02 + 7.406000E+00 -2.809700E-02 + 2.930000E+00 -5.593600E-02 + 1.189000E+00 -9.923700E-02 + 4.798000E-01 -1.121890E-01 + 7.509000E-02 5.678890E-01 + 2.832000E-02 5.303820E-01 +Li S + 7.509000E-02 1.000000E+00 +Li S + 2.832000E-02 1.000000E+00 +Li S + 7.600000E-03 1.000000E+00 +Li P + 3.266000E+00 8.630000E-03 + 6.511000E-01 4.753800E-02 + 1.696000E-01 2.097720E-01 + 5.578000E-02 5.285220E-01 + 2.050000E-02 3.827440E-01 +Li P + 5.578000E-02 1.000000E+00 +Li P + 2.050000E-02 1.000000E+00 +Li P + 9.100000E-03 1.000000E+00 +Li D + 1.900000E-01 1.000000E+00 +Li D + 7.250000E-02 1.000000E+00 +Li D + 4.280000E-02 1.000000E+00 +Li F + 1.270000E-01 1.0000000 +Li F + 8.120000E-02 1.000000E+00 +#BASIS SET: (25s,8p,3d,2f) -> [5s,4p,3d,2f] +Be S + 6.863000E+03 2.360000E-04 + 1.030000E+03 1.826000E-03 + 2.347000E+02 9.452000E-03 + 6.656000E+01 3.795700E-02 + 2.169000E+01 1.199650E-01 + 7.734000E+00 2.821620E-01 + 2.916000E+00 4.274040E-01 + 1.130000E+00 2.662780E-01 + 2.577000E-01 1.819300E-02 + 1.101000E-01 -7.275000E-03 + 4.409000E-02 1.903000E-03 +Be S + 6.863000E+03 -4.300000E-05 + 1.030000E+03 -3.330000E-04 + 2.347000E+02 -1.736000E-03 + 6.656000E+01 -7.012000E-03 + 2.169000E+01 -2.312600E-02 + 7.734000E+00 -5.813800E-02 + 2.916000E+00 -1.145560E-01 + 1.130000E+00 -1.359080E-01 + 2.577000E-01 2.280260E-01 + 1.101000E-01 5.774410E-01 + 4.409000E-02 3.178730E-01 +Be S + 2.577000E-01 1.000000E+00 +Be S + 4.409000E-02 1.000000E+00 +Be S + 1.470000E-02 1.000000E+00 +Be P + 7.436000E+00 1.073600E-02 + 1.577000E+00 6.285400E-02 + 4.352000E-01 2.481800E-01 + 1.438000E-01 5.236990E-01 + 4.994000E-02 3.534250E-01 +Be P + 1.438000E-01 1.000000E+00 +Be P + 4.994000E-02 1.000000E+00 +Be P + 9.300000E-03 1.000000E+00 +Be D + 3.493000E-01 1.000000E+00 +Be D + 1.724000E-01 1.000000E+00 +Be D + 5.880000E-02 1.000000E+00 +Be F + 3.423000E-01 1.0000000 +Be F + 1.188000E-01 1.000000E+00 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +B S + 5.473000E+03 5.550000E-04 + 8.209000E+02 4.291000E-03 + 1.868000E+02 2.194900E-02 + 5.283000E+01 8.444100E-02 + 1.708000E+01 2.385570E-01 + 5.999000E+00 4.350720E-01 + 2.208000E+00 3.419550E-01 + 5.879000E-01 3.685600E-02 + 2.415000E-01 -9.545000E-03 + 8.610000E-02 2.368000E-03 +B S + 5.473000E+03 -1.120000E-04 + 8.209000E+02 -8.680000E-04 + 1.868000E+02 -4.484000E-03 + 5.283000E+01 -1.768300E-02 + 1.708000E+01 -5.363900E-02 + 5.999000E+00 -1.190050E-01 + 2.208000E+00 -1.658240E-01 + 5.879000E-01 1.201070E-01 + 2.415000E-01 5.959810E-01 + 8.610000E-02 4.110210E-01 +B S + 5.879000E-01 1.000000E+00 +B S + 8.610000E-02 1.000000E+00 +B S + 0.0291400 1.0000000 +B P + 1.205000E+01 1.311800E-02 + 2.613000E+00 7.989600E-02 + 7.475000E-01 2.772750E-01 + 2.385000E-01 5.042700E-01 + 7.698000E-02 3.536800E-01 +B P + 2.385000E-01 1.000000E+00 +B P + 7.698000E-02 1.000000E+00 +B P + 0.0209600 1.0000000 +B D + 6.610000E-01 1.000000E+00 +B D + 1.990000E-01 1.000000E+00 +B D + 0.0604000 1.0000000 +B F + 4.900000E-01 1.0000000 +B F + 0.1630000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +C S + 8.236000E+03 5.310000E-04 + 1.235000E+03 4.108000E-03 + 2.808000E+02 2.108700E-02 + 7.927000E+01 8.185300E-02 + 2.559000E+01 2.348170E-01 + 8.997000E+00 4.344010E-01 + 3.319000E+00 3.461290E-01 + 9.059000E-01 3.937800E-02 + 3.643000E-01 -8.983000E-03 + 1.285000E-01 2.385000E-03 +C S + 8.236000E+03 -1.130000E-04 + 1.235000E+03 -8.780000E-04 + 2.808000E+02 -4.540000E-03 + 7.927000E+01 -1.813300E-02 + 2.559000E+01 -5.576000E-02 + 8.997000E+00 -1.268950E-01 + 3.319000E+00 -1.703520E-01 + 9.059000E-01 1.403820E-01 + 3.643000E-01 5.986840E-01 + 1.285000E-01 3.953890E-01 +C S + 9.059000E-01 1.000000E+00 +C S + 1.285000E-01 1.000000E+00 +C S + 0.0440200 1.0000000 +C P + 1.871000E+01 1.403100E-02 + 4.133000E+00 8.686600E-02 + 1.200000E+00 2.902160E-01 + 3.827000E-01 5.010080E-01 + 1.209000E-01 3.434060E-01 +C P + 3.827000E-01 1.000000E+00 +C P + 1.209000E-01 1.000000E+00 +C P + 0.0356900 1.0000000 +C D + 1.097000E+00 1.000000E+00 +C D + 3.180000E-01 1.000000E+00 +C D + 0.1000000 1.0000000 +C F + 7.610000E-01 1.0000000 +C F + 0.2680000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +N S + 1.142000E+04 5.230000E-04 + 1.712000E+03 4.045000E-03 + 3.893000E+02 2.077500E-02 + 1.100000E+02 8.072700E-02 + 3.557000E+01 2.330740E-01 + 1.254000E+01 4.335010E-01 + 4.644000E+00 3.474720E-01 + 1.293000E+00 4.126200E-02 + 5.118000E-01 -8.508000E-03 + 1.787000E-01 2.384000E-03 +N S + 1.142000E+04 -1.150000E-04 + 1.712000E+03 -8.950000E-04 + 3.893000E+02 -4.624000E-03 + 1.100000E+02 -1.852800E-02 + 3.557000E+01 -5.733900E-02 + 1.254000E+01 -1.320760E-01 + 4.644000E+00 -1.725100E-01 + 1.293000E+00 1.518140E-01 + 5.118000E-01 5.999440E-01 + 1.787000E-01 3.874620E-01 +N S + 1.293000E+00 1.000000E+00 +N S + 1.787000E-01 1.000000E+00 +N S + 0.0576000 1.0000000 +N P + 2.663000E+01 1.467000E-02 + 5.948000E+00 9.176400E-02 + 1.742000E+00 2.986830E-01 + 5.550000E-01 4.984870E-01 + 1.725000E-01 3.370230E-01 +N P + 5.550000E-01 1.000000E+00 +N P + 1.725000E-01 1.000000E+00 +N P + 0.0491000 1.0000000 +N D + 1.654000E+00 1.000000E+00 +N D + 4.690000E-01 1.000000E+00 +N D + 0.1510000 1.0000000 +N F + 1.093000E+00 1.0000000 +N F + 0.3640000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +O S + 1.533000E+04 5.080000E-04 + 2.299000E+03 3.929000E-03 + 5.224000E+02 2.024300E-02 + 1.473000E+02 7.918100E-02 + 4.755000E+01 2.306870E-01 + 1.676000E+01 4.331180E-01 + 6.207000E+00 3.502600E-01 + 1.752000E+00 4.272800E-02 + 6.882000E-01 -8.154000E-03 + 2.384000E-01 2.381000E-03 +O S + 1.533000E+04 -1.150000E-04 + 2.299000E+03 -8.950000E-04 + 5.224000E+02 -4.636000E-03 + 1.473000E+02 -1.872400E-02 + 4.755000E+01 -5.846300E-02 + 1.676000E+01 -1.364630E-01 + 6.207000E+00 -1.757400E-01 + 1.752000E+00 1.609340E-01 + 6.882000E-01 6.034180E-01 + 2.384000E-01 3.787650E-01 +O S + 1.752000E+00 1.000000E+00 +O S + 2.384000E-01 1.000000E+00 +O S + 0.0737600 1.0000000 +O P + 3.446000E+01 1.592800E-02 + 7.749000E+00 9.974000E-02 + 2.280000E+00 3.104920E-01 + 7.156000E-01 4.910260E-01 + 2.140000E-01 3.363370E-01 +O P + 7.156000E-01 1.000000E+00 +O P + 2.140000E-01 1.000000E+00 +O P + 0.0597400 1.0000000 +O D + 2.314000E+00 1.000000E+00 +O D + 6.450000E-01 1.000000E+00 +O D + 0.2140000 1.0000000 +O F + 1.428000E+00 1.0000000 +O F + 0.5000000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +F S + 1.950000E+04 5.070000E-04 + 2.923000E+03 3.923000E-03 + 6.645000E+02 2.020000E-02 + 1.875000E+02 7.901000E-02 + 6.062000E+01 2.304390E-01 + 2.142000E+01 4.328720E-01 + 7.950000E+00 3.499640E-01 + 2.257000E+00 4.323300E-02 + 8.815000E-01 -7.892000E-03 + 3.041000E-01 2.384000E-03 +F S + 1.950000E+04 -1.170000E-04 + 2.923000E+03 -9.120000E-04 + 6.645000E+02 -4.717000E-03 + 1.875000E+02 -1.908600E-02 + 6.062000E+01 -5.965500E-02 + 2.142000E+01 -1.400100E-01 + 7.950000E+00 -1.767820E-01 + 2.257000E+00 1.716250E-01 + 8.815000E-01 6.050430E-01 + 3.041000E-01 3.695120E-01 +F S + 2.257000E+00 1.000000E+00 +F S + 3.041000E-01 1.000000E+00 +F S + 0.0915800 1.0000000 +F P + 4.388000E+01 1.666500E-02 + 9.926000E+00 1.044720E-01 + 2.930000E+00 3.172600E-01 + 9.132000E-01 4.873430E-01 + 2.672000E-01 3.346040E-01 +F P + 9.132000E-01 1.000000E+00 +F P + 2.672000E-01 1.000000E+00 +F P + 0.0736100 1.0000000 +F D + 3.107000E+00 1.000000E+00 +F D + 8.550000E-01 1.000000E+00 +F D + 0.2920000 1.0000000 +F F + 1.917000E+00 1.0000000 +F F + 0.7240000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +Ne S + 2.435000E+04 5.020000E-04 + 3.650000E+03 3.881000E-03 + 8.296000E+02 1.999700E-02 + 2.340000E+02 7.841800E-02 + 7.561000E+01 2.296760E-01 + 2.673000E+01 4.327220E-01 + 9.927000E+00 3.506420E-01 + 2.836000E+00 4.391100E-02 + 1.102000E+00 -7.645000E-03 + 3.782000E-01 2.375000E-03 +Ne S + 2.435000E+04 -1.180000E-04 + 3.650000E+03 -9.150000E-04 + 8.296000E+02 -4.737000E-03 + 2.340000E+02 -1.923300E-02 + 7.561000E+01 -6.036900E-02 + 2.673000E+01 -1.425080E-01 + 9.927000E+00 -1.777100E-01 + 2.836000E+00 1.773520E-01 + 1.102000E+00 6.058360E-01 + 3.782000E-01 3.651090E-01 +Ne S + 2.836000E+00 1.000000E+00 +Ne S + 3.782000E-01 1.000000E+00 +Ne S + 0.1133000 1.0000000 +Ne P + 5.470000E+01 1.715100E-02 + 1.243000E+01 1.076560E-01 + 3.679000E+00 3.216810E-01 + 1.143000E+00 4.852320E-01 + 3.300000E-01 3.325840E-01 +Ne P + 1.143000E+00 1.000000E+00 +Ne P + 3.300000E-01 1.000000E+00 +Ne P + 0.0917500 1.0000000 +Ne D + 4.014000E+00 1.000000E+00 +Ne D + 1.096000E+00 1.000000E+00 +Ne D + 0.3860000 1.0000000 +Ne F + 2.544000E+00 1.0000000 +Ne F + 1.0840000 1.0000000 +#BASIS SET: (51s,23p,3d,2f) -> [6s,5p,3d,2f] +Na S + 4.230000E+05 1.806180E-05 + 6.334000E+04 1.404300E-04 + 1.441000E+04 7.384380E-04 + 4.077000E+03 3.111820E-03 + 1.328000E+03 1.120810E-02 + 4.786000E+02 3.528280E-02 + 1.862000E+02 9.598970E-02 + 7.692000E+01 2.137350E-01 + 3.332000E+01 3.486880E-01 + 1.500000E+01 3.245660E-01 + 6.869000E+00 1.126330E-01 + 2.683000E+00 7.067970E-03 + 1.109000E+00 5.980100E-04 + 4.540000E-01 2.041300E-04 + 6.015000E-02 -5.308700E-06 + 2.382000E-02 1.826050E-06 +Na S + 4.230000E+05 -4.406530E-06 + 6.334000E+04 -3.434430E-05 + 1.441000E+04 -1.801140E-04 + 4.077000E+03 -7.639000E-04 + 1.328000E+03 -2.752480E-03 + 4.786000E+02 -8.860160E-03 + 1.862000E+02 -2.479390E-02 + 7.692000E+01 -6.059950E-02 + 3.332000E+01 -1.164460E-01 + 1.500000E+01 -1.624370E-01 + 6.869000E+00 -4.388910E-02 + 2.683000E+00 3.379170E-01 + 1.109000E+00 5.613470E-01 + 4.540000E-01 2.452400E-01 + 6.015000E-02 4.067540E-03 + 2.382000E-02 -1.267460E-03 +Na S + 4.230000E+05 6.630190E-07 + 6.334000E+04 5.157690E-06 + 1.441000E+04 2.712500E-05 + 4.077000E+03 1.146350E-04 + 1.328000E+03 4.151180E-04 + 4.786000E+02 1.329780E-03 + 1.862000E+02 3.755950E-03 + 7.692000E+01 9.140250E-03 + 3.332000E+01 1.798590E-02 + 1.500000E+01 2.514770E-02 + 6.869000E+00 7.635220E-03 + 2.683000E+00 -6.145890E-02 + 1.109000E+00 -1.157210E-01 + 4.540000E-01 -1.589060E-01 + 6.015000E-02 6.264060E-01 + 2.382000E-02 4.754020E-01 +Na S + 4.540000E-01 1.000000E+00 +Na S + 2.382000E-02 1.000000E+00 +Na S + 6.700000E-03 1.000000E+00 +Na P + 2.433000E+02 2.243920E-03 + 5.739000E+01 1.739970E-02 + 1.810000E+01 7.741250E-02 + 6.575000E+00 2.191020E-01 + 2.521000E+00 3.785220E-01 + 9.607000E-01 3.949020E-01 + 3.512000E-01 1.604240E-01 + 9.827000E-02 2.333110E-03 + 3.734000E-02 1.995360E-03 + 1.500000E-02 -7.773440E-04 +Na P + 2.433000E+02 -2.224010E-04 + 5.739000E+01 -1.742770E-03 + 1.810000E+01 -7.754560E-03 + 6.575000E+00 -2.251870E-02 + 2.521000E+00 -3.843300E-02 + 9.607000E-01 -4.501770E-02 + 3.512000E-01 -1.921320E-02 + 9.827000E-02 1.826970E-01 + 3.734000E-02 5.578970E-01 + 1.500000E-02 3.730220E-01 +Na P + 3.734000E-02 1.000000E+00 +Na P + 1.500000E-02 1.000000E+00 +Na P + 1.000000E-02 1.000000E+00 +Na D + 1.473000E-01 1.000000E+00 +Na D + 6.230000E-02 1.000000E+00 +Na D + 2.250000E-02 1.000000E+00 +Na F + 1.284000E-01 1.0000000 +Na F + 7.000000E-02 1.000000E+00 +#BASIS SET: (48s,23p,3d,2f) -> [6s,5p,3d,2f] +Mg S + 1.649000E+05 7.299290E-05 + 2.471000E+04 5.666520E-04 + 5.628000E+03 2.962690E-03 + 1.596000E+03 1.229620E-02 + 5.210000E+02 4.273240E-02 + 1.880000E+02 1.230130E-01 + 7.301000E+01 2.748320E-01 + 2.990000E+01 4.018180E-01 + 1.254000E+01 2.646970E-01 + 4.306000E+00 3.326120E-02 + 1.826000E+00 -4.413350E-03 + 7.417000E-01 2.060240E-03 + 1.457000E-01 -8.384700E-04 + 7.612000E-02 7.081950E-04 + 3.310000E-02 -2.006020E-04 +Mg S + 1.649000E+05 -1.842480E-05 + 2.471000E+04 -1.435000E-04 + 5.628000E+03 -7.487100E-04 + 1.596000E+03 -3.144070E-03 + 5.210000E+02 -1.104810E-02 + 1.880000E+02 -3.360580E-02 + 7.301000E+01 -8.259460E-02 + 2.990000E+01 -1.593140E-01 + 1.254000E+01 -1.528880E-01 + 4.306000E+00 1.908490E-01 + 1.826000E+00 5.799640E-01 + 7.417000E-01 3.720290E-01 + 1.457000E-01 2.116910E-02 + 7.612000E-02 -1.193440E-02 + 3.310000E-02 2.773290E-03 +Mg S + 1.649000E+05 3.551760E-06 + 2.471000E+04 2.764200E-05 + 5.628000E+03 1.444040E-04 + 1.596000E+03 6.057440E-04 + 5.210000E+02 2.135270E-03 + 1.880000E+02 6.499340E-03 + 7.301000E+01 1.614460E-02 + 2.990000E+01 3.157660E-02 + 1.254000E+01 3.163740E-02 + 4.306000E+00 -4.391400E-02 + 1.826000E+00 -1.510930E-01 + 7.417000E-01 -2.176680E-01 + 1.457000E-01 2.598070E-01 + 7.612000E-02 5.472450E-01 + 3.310000E-02 3.259100E-01 +Mg S + 1.457000E-01 1.000000E+00 +Mg S + 3.310000E-02 1.000000E+00 +Mg S + 1.200000E-02 1.000000E+00 +Mg P + 3.169000E+02 2.075320E-03 + 7.486000E+01 1.628690E-02 + 2.372000E+01 7.386970E-02 + 8.669000E+00 2.142970E-01 + 3.363000E+00 3.821540E-01 + 1.310000E+00 3.981780E-01 + 4.911000E-01 1.528780E-01 + 2.364000E-01 -4.375400E-03 + 8.733000E-02 6.295820E-03 + 3.237000E-02 -1.567690E-03 +Mg P + 3.169000E+02 -3.297270E-04 + 7.486000E+01 -2.587540E-03 + 2.372000E+01 -1.191200E-02 + 8.669000E+00 -3.502270E-02 + 3.363000E+00 -6.399680E-02 + 1.310000E+00 -7.044360E-02 + 4.911000E-01 -3.758360E-02 + 2.364000E-01 1.770430E-01 + 8.733000E-02 5.667070E-01 + 3.237000E-02 3.961430E-01 +Mg P + 8.733000E-02 1.000000E+00 +Mg P + 3.237000E-02 1.000000E+00 +Mg P + 9.000000E-03 1.000000E+00 +Mg D + 2.998000E-01 1.000000E+00 +Mg D + 1.285000E-01 1.000000E+00 +Mg D + 4.440000E-02 1.000000E+00 +Mg F + 2.417000E-01 1.0000000 +Mg F + 8.650000E-02 1.000000E+00 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Al S + 2.055000E+05 6.788360E-05 + 3.078000E+04 5.271490E-04 + 7.006000E+03 2.762030E-03 + 1.985000E+03 1.147280E-02 + 6.491000E+02 3.981880E-02 + 2.350000E+02 1.150400E-01 + 9.162000E+01 2.608870E-01 + 3.767000E+01 3.963860E-01 + 1.591000E+01 2.845970E-01 + 5.850000E+00 4.445830E-02 + 2.542000E+00 -4.898380E-03 + 1.057000E+00 2.612530E-03 + 2.931000E-01 -1.089150E-03 + 1.455000E-01 7.220680E-04 + 5.650000E-02 -1.784850E-04 +Al S + 2.055000E+05 -1.763770E-05 + 3.078000E+04 -1.371950E-04 + 7.006000E+03 -7.189100E-04 + 1.985000E+03 -3.011460E-03 + 6.491000E+02 -1.060140E-02 + 2.350000E+02 -3.213450E-02 + 9.162000E+01 -8.031560E-02 + 3.767000E+01 -1.567940E-01 + 1.591000E+01 -1.683760E-01 + 5.850000E+00 1.268790E-01 + 2.542000E+00 5.614940E-01 + 1.057000E+00 4.366130E-01 + 2.931000E-01 3.572930E-02 + 1.455000E-01 -1.145630E-02 + 5.650000E-02 2.202010E-03 +Al S + 2.055000E+05 4.073150E-06 + 3.078000E+04 3.165660E-05 + 7.006000E+03 1.661160E-04 + 1.985000E+03 6.949920E-04 + 6.491000E+02 2.455110E-03 + 2.350000E+02 7.445980E-03 + 9.162000E+01 1.882530E-02 + 3.767000E+01 3.727720E-02 + 1.591000E+01 4.194960E-02 + 5.850000E+00 -3.543750E-02 + 2.542000E+00 -1.751320E-01 + 1.057000E+00 -2.762030E-01 + 2.931000E-01 1.087290E-01 + 1.455000E-01 6.528090E-01 + 5.650000E-02 3.945870E-01 +Al S + 2.931000E-01 1.000000E+00 +Al S + 5.650000E-02 1.000000E+00 +Al S + 0.0221000 1.0000000 +Al P + 4.444000E+02 1.627860E-03 + 1.051000E+02 1.306870E-02 + 3.347000E+01 6.123410E-02 + 1.233000E+01 1.878700E-01 + 4.869000E+00 3.604520E-01 + 1.961000E+00 4.084540E-01 + 7.834000E-01 1.886400E-01 + 1.888000E-01 9.765140E-03 + 5.557000E-02 -1.150570E-03 +Al P + 4.444000E+02 -2.863410E-04 + 1.051000E+02 -2.423080E-03 + 3.347000E+01 -1.086580E-02 + 1.233000E+01 -3.643070E-02 + 4.869000E+00 -6.410740E-02 + 1.961000E+00 -9.722390E-02 + 7.834000E-01 1.474370E-02 + 1.888000E-01 5.034480E-01 + 5.557000E-02 5.979840E-01 +Al P + 7.834000E-01 1.000000E+00 +Al P + 5.557000E-02 1.000000E+00 +Al P + 0.0146000 1.0000000 +Al D + 3.330000E-01 1.000000E+00 +Al D + 1.090000E-01 1.000000E+00 +Al D + 0.0356000 1.0000000 +Al F + 2.440000E-01 1.0000000 +Al F + 0.0858000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Si S + 2.549000E+05 6.251010E-05 + 3.819000E+04 4.855530E-04 + 8.690000E+03 2.545160E-03 + 2.462000E+03 1.058660E-02 + 8.048000E+02 3.687870E-02 + 2.913000E+02 1.074790E-01 + 1.136000E+02 2.479360E-01 + 4.675000E+01 3.909270E-01 + 1.982000E+01 3.020260E-01 + 7.708000E+00 5.592360E-02 + 3.340000E+00 -4.024060E-03 + 1.402000E+00 2.580300E-03 + 4.387000E-01 -1.038210E-03 + 2.070000E-01 6.079300E-04 + 7.944000E-02 -1.540220E-04 +Si S + 2.549000E+05 -1.663700E-05 + 3.819000E+04 -1.293100E-04 + 8.690000E+03 -6.788280E-04 + 2.462000E+03 -2.841170E-03 + 8.048000E+02 -1.005510E-02 + 2.913000E+02 -3.057740E-02 + 1.136000E+02 -7.772560E-02 + 4.675000E+01 -1.542360E-01 + 1.982000E+01 -1.803680E-01 + 7.708000E+00 7.982180E-02 + 3.340000E+00 5.474410E-01 + 1.402000E+00 4.801190E-01 + 4.387000E-01 4.748460E-02 + 2.070000E-01 -1.069960E-02 + 7.944000E-02 2.198710E-03 +Si S + 2.549000E+05 4.262570E-06 + 3.819000E+04 3.310620E-05 + 8.690000E+03 1.740150E-04 + 2.462000E+03 7.275740E-04 + 8.048000E+02 2.583330E-03 + 2.913000E+02 7.863540E-03 + 1.136000E+02 2.021550E-02 + 4.675000E+01 4.073200E-02 + 1.982000E+01 4.993580E-02 + 7.708000E+00 -2.493960E-02 + 3.340000E+00 -1.903500E-01 + 1.402000E+00 -3.183500E-01 + 4.387000E-01 9.480360E-02 + 2.070000E-01 6.811800E-01 + 7.944000E-02 3.956720E-01 +Si S + 4.387000E-01 1.000000E+00 +Si S + 7.944000E-02 1.000000E+00 +Si S + 0.0330000 1.0000000 +Si P + 4.815000E+02 1.920450E-03 + 1.139000E+02 1.535520E-02 + 3.623000E+01 7.139910E-02 + 1.334000E+01 2.130520E-01 + 5.252000E+00 3.903540E-01 + 2.120000E+00 3.937210E-01 + 8.561000E-01 1.325650E-01 + 2.528000E-01 3.956300E-03 + 7.889000E-02 3.316240E-04 +Si P + 4.815000E+02 -4.052200E-04 + 1.139000E+02 -3.358960E-03 + 3.623000E+01 -1.528600E-02 + 1.334000E+01 -4.892180E-02 + 5.252000E+00 -8.550080E-02 + 2.120000E+00 -1.121370E-01 + 8.561000E-01 6.182740E-02 + 2.528000E-01 5.519190E-01 + 7.889000E-02 5.234920E-01 +Si P + 8.561000E-01 1.000000E+00 +Si P + 7.889000E-02 1.000000E+00 +Si P + 0.0237000 1.0000000 +Si D + 4.810000E-01 1.000000E+00 +Si D + 1.590000E-01 1.000000E+00 +Si D + 0.0556000 1.0000000 +Si F + 3.360000E-01 1.0000000 +Si F + 0.1250000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +P S + 3.124000E+05 5.769600E-05 + 4.680000E+04 4.482960E-04 + 1.065000E+04 2.349390E-03 + 3.018000E+03 9.782650E-03 + 9.868000E+02 3.414670E-02 + 3.574000E+02 1.002040E-01 + 1.396000E+02 2.343720E-01 + 5.763000E+01 3.824340E-01 + 2.460000E+01 3.180880E-01 + 1.012000E+01 7.077880E-02 + 4.283000E+00 -1.817990E-03 + 1.805000E+00 2.161800E-03 + 6.158000E-01 -8.347420E-04 + 2.782000E-01 4.322970E-04 + 1.055000E-01 -1.142510E-04 +P S + 3.124000E+05 -1.567090E-05 + 4.680000E+04 -1.217240E-04 + 1.065000E+04 -6.396720E-04 + 3.018000E+03 -2.674260E-03 + 9.868000E+02 -9.498310E-03 + 3.574000E+02 -2.893490E-02 + 1.396000E+02 -7.451210E-02 + 5.763000E+01 -1.499380E-01 + 2.460000E+01 -1.894670E-01 + 1.012000E+01 3.632700E-02 + 4.283000E+00 5.288160E-01 + 1.805000E+00 5.191150E-01 + 6.158000E-01 6.055470E-02 + 2.782000E-01 -9.256950E-03 + 1.055000E-01 2.103720E-03 +P S + 3.124000E+05 4.306310E-06 + 4.680000E+04 3.341940E-05 + 1.065000E+04 1.758850E-04 + 3.018000E+03 7.343400E-04 + 9.868000E+02 2.617750E-03 + 3.574000E+02 7.978520E-03 + 1.396000E+02 2.079400E-02 + 5.763000E+01 4.244460E-02 + 2.460000E+01 5.634360E-02 + 1.012000E+01 -1.273580E-02 + 4.283000E+00 -1.964950E-01 + 1.805000E+00 -3.535550E-01 + 6.158000E-01 7.414070E-02 + 2.782000E-01 7.009120E-01 + 1.055000E-01 4.047390E-01 +P S + 6.158000E-01 1.000000E+00 +P S + 1.055000E-01 1.000000E+00 +P S + 0.0409000 1.0000000 +P P + 5.049000E+02 2.337280E-03 + 1.194000E+02 1.854100E-02 + 3.796000E+01 8.496930E-02 + 1.395000E+01 2.446150E-01 + 5.457000E+00 4.227660E-01 + 2.177000E+00 3.684390E-01 + 8.010000E-01 7.727340E-02 + 2.877000E-01 -3.790050E-03 + 9.714000E-02 1.599390E-03 +P P + 5.049000E+02 -5.552360E-04 + 1.194000E+02 -4.459130E-03 + 3.796000E+01 -2.063500E-02 + 1.395000E+01 -6.176940E-02 + 5.457000E+00 -1.089240E-01 + 2.177000E+00 -1.055990E-01 + 8.010000E-01 1.534830E-01 + 2.877000E-01 5.769810E-01 + 9.714000E-02 4.224390E-01 +P P + 8.010000E-01 1.000000E+00 +P P + 9.714000E-02 1.000000E+00 +P P + 0.0307000 1.0000000 +P D + 6.520000E-01 1.000000E+00 +P D + 2.160000E-01 1.000000E+00 +P D + 0.0775000 1.0000000 +P F + 4.520000E-01 1.0000000 +P F + 0.1650000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +S S + 3.741000E+05 5.421400E-05 + 5.605000E+04 4.208550E-04 + 1.276000E+04 2.206980E-03 + 3.615000E+03 9.192580E-03 + 1.183000E+03 3.211230E-02 + 4.288000E+02 9.466830E-02 + 1.678000E+02 2.236300E-01 + 6.947000E+01 3.743930E-01 + 2.984000E+01 3.291080E-01 + 1.272000E+01 8.470380E-02 + 5.244000E+00 4.408510E-04 + 2.219000E+00 1.648270E-03 + 7.767000E-01 -6.223320E-04 + 3.490000E-01 3.013060E-04 + 1.322000E-01 -8.412900E-05 +S S + 3.741000E+05 -1.498370E-05 + 5.605000E+04 -1.161980E-04 + 1.276000E+04 -6.115830E-04 + 3.615000E+03 -2.553700E-03 + 1.183000E+03 -9.087080E-03 + 4.288000E+02 -2.770450E-02 + 1.678000E+02 -7.200200E-02 + 6.947000E+01 -1.464390E-01 + 2.984000E+01 -1.951500E-01 + 1.272000E+01 8.191930E-03 + 5.244000E+00 5.166010E-01 + 2.219000E+00 5.421780E-01 + 7.767000E-01 6.884300E-02 + 3.490000E-01 -9.180720E-03 + 1.322000E-01 2.268320E-03 +S S + 3.741000E+05 4.350660E-06 + 5.605000E+04 3.371400E-05 + 1.276000E+04 1.776740E-04 + 3.615000E+03 7.411160E-04 + 1.183000E+03 2.645910E-03 + 4.288000E+02 8.074870E-03 + 1.678000E+02 2.122760E-02 + 6.947000E+01 4.383230E-02 + 2.984000E+01 6.127160E-02 + 1.272000E+01 -3.615100E-03 + 5.244000E+00 -2.045100E-01 + 2.219000E+00 -3.818710E-01 + 7.767000E-01 8.268440E-02 + 3.490000E-01 7.141470E-01 + 1.322000E-01 3.937910E-01 +S S + 7.767000E-01 1.000000E+00 +S S + 1.322000E-01 1.000000E+00 +S S + 0.0497000 1.0000000 +S P + 5.744000E+02 2.422640E-03 + 1.358000E+02 1.927960E-02 + 4.319000E+01 8.854010E-02 + 1.587000E+01 2.546540E-01 + 6.208000E+00 4.339840E-01 + 2.483000E+00 3.549530E-01 + 8.688000E-01 6.189410E-02 + 3.229000E-01 -5.029770E-03 + 1.098000E-01 2.098130E-03 +S P + 5.744000E+02 -6.201020E-04 + 1.358000E+02 -4.938820E-03 + 4.319000E+01 -2.326470E-02 + 1.587000E+01 -6.851950E-02 + 6.208000E+00 -1.238960E-01 + 2.483000E+00 -9.694990E-02 + 8.688000E-01 2.282150E-01 + 3.229000E-01 5.693940E-01 + 1.098000E-01 3.663020E-01 +S P + 8.688000E-01 1.000000E+00 +S P + 1.098000E-01 1.000000E+00 +S P + 0.0351000 1.0000000 +S D + 8.190000E-01 1.000000E+00 +S D + 2.690000E-01 1.000000E+00 +S D + 0.1010000 1.0000000 +S F + 5.570000E-01 1.0000000 +S F + 0.2180000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Cl S + 4.561000E+05 4.929700E-05 + 6.833000E+04 3.830290E-04 + 1.555000E+04 2.008540E-03 + 4.405000E+03 8.385580E-03 + 1.439000E+03 2.947030E-02 + 5.204000E+02 8.783250E-02 + 2.031000E+02 2.114730E-01 + 8.396000E+01 3.653640E-01 + 3.620000E+01 3.408840E-01 + 1.583000E+01 1.021330E-01 + 6.334000E+00 3.116750E-03 + 2.694000E+00 1.057510E-03 + 9.768000E-01 -3.780000E-04 + 4.313000E-01 1.561360E-04 + 1.625000E-01 -5.141260E-05 +Cl S + 4.561000E+05 -1.383040E-05 + 6.833000E+04 -1.072790E-04 + 1.555000E+04 -5.650830E-04 + 4.405000E+03 -2.361350E-03 + 1.439000E+03 -8.458860E-03 + 5.204000E+02 -2.596380E-02 + 2.031000E+02 -6.863620E-02 + 8.396000E+01 -1.418740E-01 + 3.620000E+01 -1.993190E-01 + 1.583000E+01 -1.956620E-02 + 6.334000E+00 4.997410E-01 + 2.694000E+00 5.637360E-01 + 9.768000E-01 7.903250E-02 + 4.313000E-01 -8.350910E-03 + 1.625000E-01 2.324560E-03 +Cl S + 4.561000E+05 4.185460E-06 + 6.833000E+04 3.243950E-05 + 1.555000E+04 1.711050E-04 + 4.405000E+03 7.141760E-04 + 1.439000E+03 2.567050E-03 + 5.204000E+02 7.885520E-03 + 2.031000E+02 2.108670E-02 + 8.396000E+01 4.422640E-02 + 3.620000E+01 6.516700E-02 + 1.583000E+01 6.030120E-03 + 6.334000E+00 -2.064950E-01 + 2.694000E+00 -4.058710E-01 + 9.768000E-01 7.595580E-02 + 4.313000E-01 7.256610E-01 + 1.625000E-01 3.944230E-01 +Cl S + 9.768000E-01 1.000000E+00 +Cl S + 1.625000E-01 1.000000E+00 +Cl S + 0.0591000 1.0000000 +Cl P + 6.633000E+02 2.404480E-03 + 1.568000E+02 1.921480E-02 + 4.998000E+01 8.850970E-02 + 1.842000E+01 2.560200E-01 + 7.240000E+00 4.369270E-01 + 2.922000E+00 3.503340E-01 + 1.022000E+00 5.854950E-02 + 3.818000E-01 -4.584230E-03 + 1.301000E-01 2.269700E-03 +Cl P + 6.633000E+02 -6.521450E-04 + 1.568000E+02 -5.194450E-03 + 4.998000E+01 -2.469380E-02 + 1.842000E+01 -7.281670E-02 + 7.240000E+00 -1.340300E-01 + 2.922000E+00 -9.477420E-02 + 1.022000E+00 2.622890E-01 + 3.818000E-01 5.646670E-01 + 1.301000E-01 3.412500E-01 +Cl P + 1.022000E+00 1.000000E+00 +Cl P + 1.301000E-01 1.000000E+00 +Cl P + 0.0419000 1.0000000 +Cl D + 1.046000E+00 1.000000E+00 +Cl D + 3.440000E-01 1.000000E+00 +Cl D + 0.1350000 1.0000000 +Cl F + 7.060000E-01 1.0000000 +Cl F + 0.3120000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Ar S + 5.450000E+05 4.558280E-05 + 8.164000E+04 3.541080E-04 + 1.858000E+04 1.857970E-03 + 5.261000E+03 7.768510E-03 + 1.717000E+03 2.742320E-02 + 6.199000E+02 8.238360E-02 + 2.416000E+02 2.012300E-01 + 9.979000E+01 3.567810E-01 + 4.315000E+01 3.495630E-01 + 1.914000E+01 1.182660E-01 + 7.488000E+00 5.601900E-03 + 3.205000E+00 4.834730E-04 + 1.196000E+00 -1.480850E-04 + 5.204000E-01 2.920250E-05 + 1.954000E-01 -2.316040E-05 +Ar S + 5.450000E+05 -1.295510E-05 + 8.164000E+04 -1.004280E-04 + 1.858000E+04 -5.295830E-04 + 5.261000E+03 -2.213960E-03 + 1.717000E+03 -7.968450E-03 + 6.199000E+02 -2.458030E-02 + 2.416000E+02 -6.577980E-02 + 9.979000E+01 -1.379420E-01 + 4.315000E+01 -2.016300E-01 + 1.914000E+01 -4.128340E-02 + 7.488000E+00 4.846800E-01 + 3.205000E+00 5.792240E-01 + 1.196000E+00 8.790830E-02 + 5.204000E-01 -7.275530E-03 + 1.954000E-01 2.328840E-03 +Ar S + 5.450000E+05 4.049900E-06 + 8.164000E+04 3.136910E-05 + 1.858000E+04 1.656460E-04 + 5.261000E+03 6.916620E-04 + 1.717000E+03 2.497900E-03 + 6.199000E+02 7.710740E-03 + 2.416000E+02 2.087140E-02 + 9.979000E+01 4.439650E-02 + 4.315000E+01 6.802240E-02 + 1.914000E+01 1.413500E-02 + 7.488000E+00 -2.074890E-01 + 3.205000E+00 -4.250450E-01 + 1.196000E+00 7.048550E-02 + 5.204000E-01 7.336270E-01 + 1.954000E-01 3.960050E-01 +Ar S + 1.196000E+00 1.000000E+00 +Ar S + 1.954000E-01 1.000000E+00 +Ar S + 0.0685000 1.0000000 +Ar P + 7.618000E+02 2.369760E-03 + 1.802000E+02 1.901990E-02 + 5.750000E+01 8.808070E-02 + 2.124000E+01 2.563770E-01 + 8.388000E+00 4.387110E-01 + 3.416000E+00 3.475690E-01 + 1.206000E+00 5.667400E-02 + 4.523000E-01 -5.238820E-03 + 1.545000E-01 1.643760E-03 +Ar P + 7.618000E+02 -6.672110E-04 + 1.802000E+02 -5.327170E-03 + 5.750000E+01 -2.554940E-02 + 2.124000E+01 -7.571970E-02 + 8.388000E+00 -1.411330E-01 + 3.416000E+00 -9.327680E-02 + 1.206000E+00 2.828720E-01 + 4.523000E-01 5.624500E-01 + 1.545000E-01 3.250590E-01 +Ar P + 1.206000E+00 1.000000E+00 +Ar P + 1.545000E-01 1.000000E+00 +Ar P + 0.0487000 1.0000000 +Ar D + 1.254000E+00 1.000000E+00 +Ar D + 4.100000E-01 1.000000E+00 +Ar D + 0.1690000 1.0000000 +Ar F + 8.900000E-01 1.0000000 +Ar F + 0.4060000 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Sc S + 2.715278E+06 8.147221E-06 + 4.065984E+05 6.334788E-05 + 9.253004E+04 3.330384E-04 + 2.620792E+04 1.404055E-03 + 8.549429E+03 5.081725E-03 + 3.085975E+03 1.626926E-02 + 1.203172E+03 4.624577E-02 + 4.984869E+02 1.137223E-01 + 2.167360E+02 2.257636E-01 + 9.787476E+01 3.106700E-01 + 4.520433E+01 2.191906E-01 + 2.021187E+01 7.215879E-02 + 9.574751E+00 1.187030E-01 + 4.540346E+00 1.220532E-01 + 1.995687E+00 2.136795E-02 + 9.422150E-01 -5.357246E-04 + 4.178450E-01 2.435774E-04 + 9.576100E-02 -8.796617E-05 + 5.135100E-02 7.878246E-05 + 2.387800E-02 -1.637155E-05 +Sc S + 2.715278E+06 -4.722109E-06 + 4.065984E+05 -3.671829E-05 + 9.253004E+04 -1.930883E-04 + 2.620792E+04 -8.146870E-04 + 8.549429E+03 -2.955526E-03 + 3.085975E+03 -9.520035E-03 + 1.203172E+03 -2.746858E-02 + 4.984869E+02 -6.991528E-02 + 2.167360E+02 -1.499251E-01 + 9.787476E+01 -2.459153E-01 + 4.520433E+01 -2.401293E-01 + 2.021187E+01 3.567987E-02 + 9.574751E+00 4.915023E-01 + 4.540346E+00 4.911381E-01 + 1.995687E+00 9.120633E-02 + 9.422150E-01 -5.356723E-03 + 4.178450E-01 8.812836E-04 + 9.576100E-02 -7.605536E-04 + 5.135100E-02 6.340116E-04 + 2.387800E-02 -1.556163E-04 +Sc S + 2.715278E+06 9.139905E-07 + 4.065984E+05 7.108513E-06 + 9.253004E+04 3.738126E-05 + 2.620792E+04 1.578828E-04 + 8.549429E+03 5.737686E-04 + 3.085975E+03 1.859244E-03 + 1.203172E+03 5.433182E-03 + 4.984869E+02 1.425387E-02 + 2.167360E+02 3.246144E-02 + 9.787476E+01 6.003454E-02 + 4.520433E+01 6.916105E-02 + 2.021187E+01 -2.113084E-02 + 9.574751E+00 -2.666832E-01 + 4.540346E+00 -4.367591E-01 + 1.995687E+00 6.498243E-02 + 9.422150E-01 7.009599E-01 + 4.178450E-01 4.515562E-01 + 9.576100E-02 3.011910E-02 + 5.135100E-02 -1.329480E-02 + 2.387800E-02 4.633679E-03 +Sc S + 2.715278E+06 -2.201951E-07 + 4.065984E+05 -1.711419E-06 + 9.253004E+04 -9.008469E-06 + 2.620792E+04 -3.799997E-05 + 8.549429E+03 -1.383227E-04 + 3.085975E+03 -4.473692E-04 + 1.203172E+03 -1.310691E-03 + 4.984869E+02 -3.429860E-03 + 2.167360E+02 -7.847579E-03 + 9.787476E+01 -1.447189E-02 + 4.520433E+01 -1.690669E-02 + 2.021187E+01 5.396115E-03 + 9.574751E+00 6.671062E-02 + 4.540346E+00 1.178356E-01 + 1.995687E+00 -2.738134E-02 + 9.422150E-01 -2.260149E-01 + 4.178450E-01 -3.073539E-01 + 9.576100E-02 2.544054E-01 + 5.135100E-02 5.981590E-01 + 2.387800E-02 3.115202E-01 +Sc S + 2.715278E+06 -3.757238E-07 + 4.065984E+05 -2.981907E-06 + 9.253004E+04 -1.522586E-05 + 2.620792E+04 -6.684686E-05 + 8.549429E+03 -2.313129E-04 + 3.085975E+03 -7.959729E-04 + 1.203172E+03 -2.161961E-03 + 4.984869E+02 -6.206459E-03 + 2.167360E+02 -1.261905E-02 + 9.787476E+01 -2.739459E-02 + 4.520433E+01 -2.336516E-02 + 2.021187E+01 -5.734627E-03 + 9.574751E+00 1.536025E-01 + 4.540346E+00 1.447100E-01 + 1.995687E+00 9.359699E-02 + 9.422150E-01 -8.687730E-01 + 4.178450E-01 2.114597E-02 + 9.576100E-02 2.275498E+00 + 5.135100E-02 -1.190770E+00 + 2.387800E-02 -7.674257E-01 +Sc S + 2.715278E+06 -5.962768E-07 + 4.065984E+05 -4.822853E-06 + 9.253004E+04 -2.395005E-05 + 2.620792E+04 -1.090335E-04 + 8.549429E+03 -3.601944E-04 + 3.085975E+03 -1.311233E-03 + 1.203172E+03 -3.322435E-03 + 4.984869E+02 -1.037520E-02 + 2.167360E+02 -1.892174E-02 + 9.787476E+01 -4.755287E-02 + 4.520433E+01 -2.931692E-02 + 2.021187E+01 -3.090088E-02 + 9.574751E+00 3.074597E-01 + 4.540346E+00 1.803100E-01 + 1.995687E+00 2.358178E-01 + 9.422150E-01 -2.388544E+00 + 4.178450E-01 2.329407E+00 + 9.576100E-02 9.918252E-01 + 5.135100E-02 -3.507240E+00 + 2.387800E-02 2.262804E+00 +Sc S + 2.387800E-02 1.000000E+00 +Sc S + 1.110000E-02 1.000000E+00 +Sc P + 1.059219E+04 4.500000E-05 + 2.507533E+03 4.010000E-04 + 8.144571E+02 2.302000E-03 + 3.115195E+02 1.003700E-02 + 1.319617E+02 3.495400E-02 + 5.998718E+01 9.790900E-02 + 2.866250E+01 2.106800E-01 + 1.410851E+01 3.300930E-01 + 7.103706E+00 3.310270E-01 + 3.609200E+00 1.579600E-01 + 1.776070E+00 2.209900E-02 + 8.547600E-01 -1.605000E-03 + 4.022390E-01 -1.326000E-03 + 1.546650E-01 -2.800000E-04 + 6.494500E-02 3.400000E-05 + 2.635900E-02 -1.300000E-05 +Sc P + 1.059219E+04 -1.500000E-05 + 2.507533E+03 -1.310000E-04 + 8.144571E+02 -7.570000E-04 + 3.115195E+02 -3.318000E-03 + 1.319617E+02 -1.170600E-02 + 5.998718E+01 -3.360400E-02 + 2.866250E+01 -7.487900E-02 + 1.410851E+01 -1.225480E-01 + 7.103706E+00 -1.302760E-01 + 3.609200E+00 1.459600E-02 + 1.776070E+00 3.091840E-01 + 8.547600E-01 4.629980E-01 + 4.022390E-01 3.049570E-01 + 1.546650E-01 5.087800E-02 + 6.494500E-02 -4.493000E-03 + 2.635900E-02 1.832000E-03 +Sc P + 1.059219E+04 -4.000000E-06 + 2.507533E+03 -3.200000E-05 + 8.144571E+02 -1.850000E-04 + 3.115195E+02 -8.080000E-04 + 1.319617E+02 -2.870000E-03 + 5.998718E+01 -8.207000E-03 + 2.866250E+01 -1.847300E-02 + 1.410851E+01 -3.010100E-02 + 7.103706E+00 -3.294300E-02 + 3.609200E+00 7.958000E-03 + 1.776070E+00 8.799300E-02 + 8.547600E-01 1.523770E-01 + 4.022390E-01 9.717000E-02 + 1.546650E-01 -2.569380E-01 + 6.494500E-02 -5.878150E-01 + 2.635900E-02 -3.054210E-01 +Sc P + 1.059219E+04 4.000000E-06 + 2.507533E+03 3.900000E-05 + 8.144571E+02 2.210000E-04 + 3.115195E+02 9.840000E-04 + 1.319617E+02 3.423000E-03 + 5.998718E+01 9.993000E-03 + 2.866250E+01 2.191600E-02 + 1.410851E+01 3.700800E-02 + 7.103706E+00 3.779400E-02 + 3.609200E+00 -4.379000E-03 + 1.776070E+00 -1.101640E-01 + 8.547600E-01 -1.610170E-01 + 4.022390E-01 -1.824820E-01 + 1.546650E-01 3.886110E-01 + 6.494500E-02 6.911000E-01 + 2.635900E-02 7.960400E-02 +Sc P + 1.059219E+04 9.000000E-06 + 2.507533E+03 7.400000E-05 + 8.144571E+02 4.790000E-04 + 3.115195E+02 1.869000E-03 + 1.319617E+02 7.424000E-03 + 5.998718E+01 1.876300E-02 + 2.866250E+01 4.871700E-02 + 1.410851E+01 6.544000E-02 + 7.103706E+00 1.079480E-01 + 3.609200E+00 -5.871300E-02 + 1.776070E+00 -1.703060E-01 + 8.547600E-01 -7.549770E-01 + 4.022390E-01 6.201170E-01 + 1.546650E-01 1.167548E+00 + 6.494500E-02 -1.009531E+00 + 2.635900E-02 -1.889910E-01 +Sc P + 2.635900E-02 1.000000E+00 +Sc P + 1.066000E-02 1.000000E+00 +Sc D + 5.051380E+01 4.266000E-03 + 1.474050E+01 2.770800E-02 + 5.195000E+00 1.000010E-01 + 2.028460E+00 2.315810E-01 + 8.040860E-01 3.460330E-01 + 3.076890E-01 3.733740E-01 + 1.113920E-01 2.642880E-01 + 3.735200E-02 6.366700E-02 +Sc D + 5.051380E+01 -4.389000E-03 + 1.474050E+01 -2.836300E-02 + 5.195000E+00 -1.051370E-01 + 2.028460E+00 -2.348540E-01 + 8.040860E-01 -3.246090E-01 + 3.076890E-01 -6.428900E-02 + 1.113920E-01 6.017490E-01 + 3.735200E-02 3.903000E-01 +Sc D + 5.051380E+01 5.859000E-03 + 1.474050E+01 3.732300E-02 + 5.195000E+00 1.419240E-01 + 2.028460E+00 3.068960E-01 + 8.040860E-01 3.081890E-01 + 3.076890E-01 -7.607170E-01 + 1.113920E-01 -2.047750E-01 + 3.735200E-02 7.892710E-01 +Sc D + 3.735200E-02 1.000000E+00 +Sc D + 1.244000E-02 1.000000E+00 +Sc F + 7.267000E-01 1.000000E+00 +Sc F + 1.665000E-01 1.000000E+00 +Sc F + 4.063000E-02 1.000000E+00 +Sc G + 4.187000E-01 1.0000000 +Sc G + 9.473000E-02 1.000000E+00 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Ti S + 3.014643E+06 8.060782E-06 + 4.514329E+05 6.267518E-05 + 1.027338E+05 3.295006E-04 + 2.909817E+04 1.389203E-03 + 9.492330E+03 5.028469E-03 + 3.426346E+03 1.610419E-02 + 1.335896E+03 4.581232E-02 + 5.535026E+02 1.128613E-01 + 2.406925E+02 2.248193E-01 + 1.087293E+02 3.114571E-01 + 5.026457E+01 2.224995E-01 + 2.258004E+01 7.293128E-02 + 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5.492747E-03 + 5.535026E+02 1.443297E-02 + 2.406925E+02 3.296408E-02 + 1.087293E+02 6.125493E-02 + 5.026457E+01 7.134113E-02 + 2.258004E+01 -1.973150E-02 + 1.071432E+01 -2.741869E-01 + 5.093546E+00 -4.440977E-01 + 2.244183E+00 7.776084E-02 + 1.059570E+00 7.068444E-01 + 4.688490E-01 4.413892E-01 + 1.061430E-01 2.799769E-02 + 5.526200E-02 -1.210790E-02 + 2.546500E-02 4.324762E-03 +Ti S + 3.014643E+06 -2.180323E-07 + 4.514329E+05 -1.694860E-06 + 1.027338E+05 -8.919208E-06 + 2.909817E+04 -3.763633E-05 + 9.492330E+03 -1.369575E-04 + 3.426346E+03 -4.432894E-04 + 1.335896E+03 -1.298868E-03 + 5.535026E+02 -3.406752E-03 + 2.406925E+02 -7.810829E-03 + 1.087293E+02 -1.449245E-02 + 5.026457E+01 -1.708136E-02 + 2.258004E+01 4.897666E-03 + 1.071432E+01 6.753108E-02 + 5.093546E+00 1.173318E-01 + 2.244183E+00 -2.985025E-02 + 1.059570E+00 -2.277634E-01 + 4.688490E-01 -2.928115E-01 + 1.061430E-01 2.665300E-01 + 5.526200E-02 5.912406E-01 + 2.546500E-02 3.037229E-01 +Ti S + 3.014643E+06 -3.975126E-07 + 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-2.420741E+00 + 4.688490E-01 2.530874E+00 + 1.061430E-01 3.423600E-01 + 5.526200E-02 -2.733722E+00 + 2.546500E-02 2.006268E+00 +Ti S + 2.546500E-02 1.000000E+00 +Ti S + 0.0117300 1.0000000 +Ti P + 1.191203E+04 4.400000E-05 + 2.819947E+03 3.910000E-04 + 9.159479E+02 2.248000E-03 + 3.503842E+02 9.823000E-03 + 1.484825E+02 3.433800E-02 + 6.753944E+01 9.666600E-02 + 3.230332E+01 2.094170E-01 + 1.592786E+01 3.301890E-01 + 8.038035E+00 3.319360E-01 + 4.093916E+00 1.584880E-01 + 2.022390E+00 2.231000E-02 + 9.761020E-01 -1.566000E-03 + 4.595950E-01 -1.324000E-03 + 1.771520E-01 -2.710000E-04 + 7.351700E-02 3.200000E-05 + 2.940100E-02 -1.200000E-05 +Ti P + 1.191203E+04 -1.500000E-05 + 2.819947E+03 -1.310000E-04 + 9.159479E+02 -7.550000E-04 + 3.503842E+02 -3.319000E-03 + 1.484825E+02 -1.175000E-02 + 6.753944E+01 -3.392200E-02 + 3.230332E+01 -7.616400E-02 + 1.592786E+01 -1.257020E-01 + 8.038035E+00 -1.330980E-01 + 4.093916E+00 1.740600E-02 + 2.022390E+00 3.151650E-01 + 9.761020E-01 4.618140E-01 + 4.595950E-01 2.998560E-01 + 1.771520E-01 5.000000E-02 + 7.351700E-02 -4.230000E-03 + 2.940100E-02 1.725000E-03 +Ti P + 1.191203E+04 4.000000E-06 + 2.819947E+03 3.100000E-05 + 9.159479E+02 1.820000E-04 + 3.503842E+02 7.950000E-04 + 1.484825E+02 2.833000E-03 + 6.753944E+01 8.154000E-03 + 3.230332E+01 1.847200E-02 + 1.592786E+01 3.040000E-02 + 8.038035E+00 3.304700E-02 + 4.093916E+00 -8.251000E-03 + 2.022390E+00 -8.855400E-02 + 9.761020E-01 -1.496120E-01 + 4.595950E-01 -9.422700E-02 + 1.771520E-01 2.508460E-01 + 7.351700E-02 5.866430E-01 + 2.940100E-02 3.135350E-01 +Ti P + 1.191203E+04 4.000000E-06 + 2.819947E+03 3.900000E-05 + 9.159479E+02 2.230000E-04 + 3.503842E+02 9.920000E-04 + 1.484825E+02 3.476000E-03 + 6.753944E+01 1.017200E-02 + 3.230332E+01 2.257600E-02 + 1.592786E+01 3.823800E-02 + 8.038035E+00 3.933700E-02 + 4.093916E+00 -6.106000E-03 + 2.022390E+00 -1.129620E-01 + 9.761020E-01 -1.681140E-01 + 4.595950E-01 -1.659320E-01 + 1.771520E-01 3.914030E-01 + 7.351700E-02 6.818400E-01 + 2.940100E-02 8.403100E-02 +Ti P + 1.191203E+04 9.000000E-06 + 2.819947E+03 7.300000E-05 + 9.159479E+02 4.680000E-04 + 3.503842E+02 1.856000E-03 + 1.484825E+02 7.293000E-03 + 6.753944E+01 1.885600E-02 + 3.230332E+01 4.840500E-02 + 1.592786E+01 6.737800E-02 + 8.038035E+00 1.045410E-01 + 4.093916E+00 -5.376000E-02 + 2.022390E+00 -1.917490E-01 + 9.761020E-01 -6.947200E-01 + 4.595950E-01 5.601620E-01 + 1.771520E-01 1.181336E+00 + 7.351700E-02 -9.932720E-01 + 2.940100E-02 -2.096810E-01 +Ti P + 2.940100E-02 1.000000E+00 +Ti P + 0.0117600 1.0000000 +Ti D + 6.401300E+01 3.887000E-03 + 1.881790E+01 2.639900E-02 + 6.728700E+00 9.751100E-02 + 2.664130E+00 2.328480E-01 + 1.078680E+00 3.531520E-01 + 4.232090E-01 3.721860E-01 + 1.559990E-01 2.476720E-01 + 5.188400E-02 5.823600E-02 +Ti D + 6.401300E+01 -3.970000E-03 + 1.881790E+01 -2.687300E-02 + 6.728700E+00 -1.022750E-01 + 2.664130E+00 -2.377280E-01 + 1.078680E+00 -3.121140E-01 + 4.232090E-01 -4.237800E-02 + 1.559990E-01 5.886580E-01 + 5.188400E-02 4.103020E-01 +Ti D + 6.401300E+01 6.418000E-03 + 1.881790E+01 4.380900E-02 + 6.728700E+00 1.723250E-01 + 2.664130E+00 3.753320E-01 + 1.078680E+00 2.249470E-01 + 4.232090E-01 -7.919070E-01 + 1.559990E-01 -1.044280E-01 + 5.188400E-02 7.135420E-01 +Ti D + 5.188400E-02 1.000000E+00 +Ti D + 0.0172600 1.0000000 +Ti F + 1.248300E+00 1.000000E+00 +Ti F + 2.836000E-01 1.000000E+00 +Ti F + 0.0826600 1.0000000 +Ti G + 7.251000E-01 1.0000000 +Ti G + 0.2114800 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +V S + 3.321857E+06 8.039999E-06 + 4.974356E+05 6.251402E-05 + 1.132027E+05 3.286553E-04 + 3.206333E+04 1.385697E-03 + 1.045962E+04 5.016217E-03 + 3.775506E+03 1.606931E-02 + 1.472040E+03 4.574242E-02 + 6.099331E+02 1.128544E-01 + 2.652634E+02 2.254344E-01 + 1.198607E+02 3.140461E-01 + 5.544891E+01 2.267819E-01 + 2.498372E+01 7.334069E-02 + 1.188056E+01 1.102474E-01 + 5.660311E+00 1.131358E-01 + 2.495703E+00 1.971295E-02 + 1.177866E+00 -4.719088E-04 + 5.200440E-01 1.861606E-04 + 1.159650E-01 -6.208598E-05 + 5.893800E-02 7.295314E-05 + 2.694600E-02 -6.362062E-06 +V S + 3.321857E+06 -4.503003E-06 + 4.974356E+05 -3.501295E-05 + 1.132027E+05 -1.841339E-04 + 3.206333E+04 -7.769216E-04 + 1.045962E+04 -2.819505E-03 + 3.775506E+03 -9.087486E-03 + 1.472040E+03 -2.627134E-02 + 6.099331E+02 -6.712726E-02 + 2.652634E+02 -1.451130E-01 + 1.198607E+02 -2.412483E-01 + 5.544891E+01 -2.416314E-01 + 2.498372E+01 3.067362E-02 + 1.188056E+01 4.970415E-01 + 5.660311E+00 4.958875E-01 + 2.495703E+00 9.181868E-02 + 1.177866E+00 -5.392514E-03 + 5.200440E-01 7.102380E-04 + 1.159650E-01 -6.363128E-04 + 5.893800E-02 5.979932E-04 + 2.694600E-02 -1.100879E-04 +V S + 3.321857E+06 9.320648E-07 + 4.974356E+05 7.249306E-06 + 1.132027E+05 3.811967E-05 + 3.206333E+04 1.610238E-04 + 1.045962E+04 5.852210E-04 + 3.775506E+03 1.897502E-03 + 1.472040E+03 5.550909E-03 + 6.099331E+02 1.460584E-02 + 2.652634E+02 3.342974E-02 + 1.198607E+02 6.235722E-02 + 5.544891E+01 7.312435E-02 + 2.498372E+01 -1.911472E-02 + 1.188056E+01 -2.817249E-01 + 5.660311E+00 -4.488151E-01 + 2.495703E+00 9.202696E-02 + 1.177866E+00 7.110117E-01 + 5.200440E-01 4.309274E-01 + 1.159650E-01 2.604589E-02 + 5.893800E-02 -1.101049E-02 + 2.694600E-02 4.106300E-03 +V S + 3.321857E+06 -2.158944E-07 + 4.974356E+05 -1.678519E-06 + 1.132027E+05 -8.831213E-06 + 3.206333E+04 -3.727769E-05 + 1.045962E+04 -1.356099E-04 + 3.775506E+03 -4.392351E-04 + 1.472040E+03 -1.286948E-03 + 6.099331E+02 -3.382149E-03 + 2.652634E+02 -7.765646E-03 + 1.198607E+02 -1.447985E-02 + 5.544891E+01 -1.715502E-02 + 2.498372E+01 4.610101E-03 + 1.188056E+01 6.827831E-02 + 5.660311E+00 1.161368E-01 + 2.495703E+00 -3.277049E-02 + 1.177866E+00 -2.280000E-01 + 5.200440E-01 -2.793991E-01 + 1.159650E-01 2.771165E-01 + 5.893800E-02 5.852999E-01 + 2.694600E-02 2.963946E-01 +V S + 3.321857E+06 -4.093416E-07 + 4.974356E+05 -3.258956E-06 + 1.132027E+05 -1.656390E-05 + 3.206333E+04 -7.316689E-05 + 1.045962E+04 -2.512784E-04 + 3.775506E+03 -8.732657E-04 + 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3.142126E+03 3.200000E-05 + 1.020588E+03 1.830000E-04 + 3.904407E+02 8.020000E-04 + 1.655043E+02 2.862000E-03 + 7.532006E+01 8.287000E-03 + 3.605503E+01 1.887000E-02 + 1.780436E+01 3.130700E-02 + 9.002929E+00 3.366000E-02 + 4.594544E+00 -9.479000E-03 + 2.276760E+00 -9.231300E-02 + 1.101178E+00 -1.489890E-01 + 5.186380E-01 -8.364400E-02 + 2.005650E-01 2.493390E-01 + 8.129100E-02 5.805150E-01 + 3.179500E-02 3.223800E-01 +V P + 1.327320E+04 4.000000E-06 + 3.142126E+03 3.900000E-05 + 1.020588E+03 2.230000E-04 + 3.904407E+02 9.960000E-04 + 1.655043E+02 3.498000E-03 + 7.532006E+01 1.029600E-02 + 3.605503E+01 2.296200E-02 + 1.780436E+01 3.920800E-02 + 9.002929E+00 3.994300E-02 + 4.594544E+00 -7.121000E-03 + 2.276760E+00 -1.162250E-01 + 1.101178E+00 -1.694960E-01 + 5.186380E-01 -1.553740E-01 + 2.005650E-01 3.950220E-01 + 8.129100E-02 6.789080E-01 + 3.179500E-02 8.312200E-02 +V P + 1.327320E+04 9.000000E-06 + 3.142126E+03 7.500000E-05 + 1.020588E+03 4.790000E-04 + 3.904407E+02 1.906000E-03 + 1.655043E+02 7.512000E-03 + 7.532006E+01 1.953000E-02 + 3.605503E+01 5.040200E-02 + 1.780436E+01 7.068500E-02 + 9.002929E+00 1.087750E-01 + 4.594544E+00 -5.853600E-02 + 2.276760E+00 -2.154480E-01 + 1.101178E+00 -6.773420E-01 + 5.186380E-01 5.859790E-01 + 2.005650E-01 1.129108E+00 + 8.129100E-02 -9.740510E-01 + 3.179500E-02 -1.952640E-01 +V P + 3.179500E-02 1.000000E+00 +V P + 0.0124400 1.0000000 +V D + 7.761150E+01 3.595000E-03 + 2.291590E+01 2.521000E-02 + 8.279540E+00 9.478600E-02 + 3.309930E+00 2.303630E-01 + 1.358630E+00 3.528940E-01 + 5.413500E-01 3.704140E-01 + 2.023560E-01 2.457180E-01 + 6.756800E-02 6.099300E-02 +V D + 7.761150E+01 -3.818000E-03 + 2.291590E+01 -2.671700E-02 + 8.279540E+00 -1.036900E-01 + 3.309930E+00 -2.476890E-01 + 1.358630E+00 -3.115230E-01 + 5.413500E-01 -2.282700E-02 + 2.023560E-01 5.697260E-01 + 6.756800E-02 4.194930E-01 +V D + 7.761150E+01 6.001000E-03 + 2.291590E+01 4.220600E-02 + 8.279540E+00 1.707510E-01 + 3.309930E+00 3.855180E-01 + 1.358630E+00 2.062040E-01 + 5.413500E-01 -7.786690E-01 + 2.023560E-01 -1.147210E-01 + 6.756800E-02 7.270620E-01 +V D + 6.756800E-02 1.000000E+00 +V D + 0.0225600 1.0000000 +V F + 1.774900E+00 1.000000E+00 +V F + 4.125000E-01 1.000000E+00 +V F + 0.1311200 1.0000000 +V G + 1.136800E+00 1.0000000 +V G + 0.3846500 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Cr S + 6.177194E+06 4.128667E-06 + 9.249295E+05 3.210767E-05 + 2.104865E+05 1.688416E-04 + 5.962005E+04 7.128520E-04 + 1.945076E+04 2.589325E-03 + 7.022056E+03 8.377350E-03 + 2.738763E+03 2.441725E-02 + 1.135814E+03 6.365135E-02 + 4.950923E+02 1.427618E-01 + 2.247487E+02 2.541275E-01 + 1.053836E+02 3.009512E-01 + 5.019359E+01 1.766513E-01 + 2.224957E+01 6.936709E-02 + 1.098265E+01 1.179579E-01 + 5.383665E+00 8.916187E-02 + 2.343685E+00 1.103630E-02 + 1.105202E+00 -3.546048E-04 + 4.878480E-01 1.057311E-04 + 8.959900E-02 1.114640E-05 + 3.342300E-02 2.661387E-05 +Cr S + 6.177194E+06 -2.301772E-06 + 9.249295E+05 -1.789536E-05 + 2.104865E+05 -9.416174E-05 + 5.962005E+04 -3.975074E-04 + 1.945076E+04 -1.447025E-03 + 7.022056E+03 -4.694622E-03 + 2.738763E+03 -1.382387E-02 + 1.135814E+03 -3.674643E-02 + 4.950923E+02 -8.647185E-02 + 2.247487E+02 -1.696735E-01 + 1.053836E+02 -2.507089E-01 + 5.019359E+01 -1.961156E-01 + 2.224957E+01 1.457244E-01 + 1.098265E+01 5.466706E-01 + 5.383665E+00 3.979434E-01 + 2.343685E+00 5.277007E-02 + 1.105202E+00 -4.374537E-03 + 4.878480E-01 3.204035E-04 + 8.959900E-02 -5.142077E-05 + 3.342300E-02 1.584134E-04 +Cr S + 6.177194E+06 4.862957E-07 + 9.249295E+05 3.776645E-06 + 2.104865E+05 1.990664E-05 + 5.962005E+04 8.389164E-05 + 1.945076E+04 3.065706E-04 + 7.022056E+03 9.944107E-04 + 2.738763E+03 2.961959E-03 + 1.135814E+03 7.969473E-03 + 4.950923E+02 1.955017E-02 + 2.247487E+02 4.085035E-02 + 1.053836E+02 6.929003E-02 + 5.019359E+01 6.146984E-02 + 2.224957E+01 -6.981302E-02 + 1.098265E+01 -3.517597E-01 + 5.383665E+00 -3.828629E-01 + 2.343685E+00 2.676401E-01 + 1.105202E+00 7.175950E-01 + 4.878480E-01 3.020814E-01 + 8.959900E-02 7.749514E-03 + 3.342300E-02 2.696096E-04 +Cr S + 6.177194E+06 -1.102451E-07 + 9.249295E+05 -8.530233E-07 + 2.104865E+05 -4.520358E-06 + 5.962005E+04 -1.891612E-05 + 1.945076E+04 -6.974344E-05 + 7.022056E+03 -2.237867E-04 + 2.738763E+03 -6.754503E-04 + 1.135814E+03 -1.789346E-03 + 4.950923E+02 -4.477858E-03 + 2.247487E+02 -9.140144E-03 + 1.053836E+02 -1.610562E-02 + 5.019359E+01 -1.334870E-02 + 2.224957E+01 1.426027E-02 + 1.098265E+01 8.931690E-02 + 5.383665E+00 8.885279E-02 + 2.343685E+00 -6.368776E-02 + 1.105202E+00 -2.783262E-01 + 4.878480E-01 -1.830071E-01 + 8.959900E-02 6.790937E-01 + 3.342300E-02 4.672953E-01 +Cr S + 6.177194E+06 2.179893E-07 + 9.249295E+05 1.612940E-06 + 2.104865E+05 9.111842E-06 + 5.962005E+04 3.500645E-05 + 1.945076E+04 1.435315E-04 + 7.022056E+03 4.035896E-04 + 2.738763E+03 1.425177E-03 + 1.135814E+03 3.114009E-03 + 4.950923E+02 9.814449E-03 + 2.247487E+02 1.474698E-02 + 1.053836E+02 3.911512E-02 + 5.019359E+01 9.170888E-03 + 2.224957E+01 1.559878E-02 + 1.098265E+01 -2.816844E-01 + 5.383665E+00 -6.895261E-03 + 2.343685E+00 -1.769781E-01 + 1.105202E+00 1.443061E+00 + 4.878480E-01 -1.029318E+00 + 8.959900E-02 -1.307667E+00 + 3.342300E-02 1.503842E+00 +Cr S + 6.177194E+06 -3.669010E-07 + 9.249295E+05 -2.768353E-06 + 2.104865E+05 -1.521014E-05 + 5.962005E+04 -6.066288E-05 + 1.945076E+04 -2.374959E-04 + 7.022056E+03 -7.077071E-04 + 2.738763E+03 -2.334389E-03 + 1.135814E+03 -5.555062E-03 + 4.950923E+02 -1.585142E-02 + 2.247487E+02 -2.737888E-02 + 1.053836E+02 -6.106975E-02 + 5.019359E+01 -2.887227E-02 + 2.224957E+01 6.813714E-03 + 1.098265E+01 4.327670E-01 + 5.383665E+00 1.968410E-01 + 2.343685E+00 -3.764657E-01 + 1.105202E+00 -2.052473E+00 + 4.878480E-01 2.975741E+00 + 8.959900E-02 -2.211705E+00 + 3.342300E-02 1.370188E+00 +Cr S + 3.342300E-02 1.000000E+00 +Cr S + 0.0124700 1.0000000 +Cr P + 1.445420E+04 4.400000E-05 + 3.421676E+03 3.890000E-04 + 1.111387E+03 2.241000E-03 + 4.251918E+02 9.821000E-03 + 1.802623E+02 3.447100E-02 + 8.206117E+01 9.746000E-02 + 3.929726E+01 2.119850E-01 + 1.941959E+01 3.339900E-01 + 9.828899E+00 3.301370E-01 + 5.016810E+00 1.522270E-01 + 2.487091E+00 2.042500E-02 + 1.198780E+00 -1.360000E-03 + 5.586950E-01 -1.195000E-03 + 2.089240E-01 -1.970000E-04 + 8.460800E-02 2.300000E-05 + 3.325800E-02 -9.000000E-06 +Cr P + 1.445420E+04 -1.500000E-05 + 3.421676E+03 -1.350000E-04 + 1.111387E+03 -7.770000E-04 + 4.251918E+02 -3.427000E-03 + 1.802623E+02 -1.218900E-02 + 8.206117E+01 -3.538800E-02 + 3.929726E+01 -7.991500E-02 + 1.941959E+01 -1.323350E-01 + 9.828899E+00 -1.354010E-01 + 5.016810E+00 3.200800E-02 + 2.487091E+00 3.338490E-01 + 1.198780E+00 4.617730E-01 + 5.586950E-01 2.812900E-01 + 2.089240E-01 4.184300E-02 + 8.460800E-02 -4.002000E-03 + 3.325800E-02 1.521000E-03 +Cr P + 1.445420E+04 4.000000E-06 + 3.421676E+03 3.200000E-05 + 1.111387E+03 1.850000E-04 + 4.251918E+02 8.100000E-04 + 1.802623E+02 2.906000E-03 + 8.206117E+01 8.391000E-03 + 3.929726E+01 1.919300E-02 + 1.941959E+01 3.156400E-02 + 9.828899E+00 3.341700E-02 + 5.016810E+00 -1.290700E-02 + 2.487091E+00 -9.365900E-02 + 1.198780E+00 -1.499770E-01 + 5.586950E-01 -6.723400E-02 + 2.089240E-01 2.707590E-01 + 8.460800E-02 5.758070E-01 + 3.325800E-02 3.011210E-01 +Cr P + 1.445420E+04 4.000000E-06 + 3.421676E+03 4.000000E-05 + 1.111387E+03 2.290000E-04 + 4.251918E+02 1.019000E-03 + 1.802623E+02 3.602000E-03 + 8.206117E+01 1.055000E-02 + 3.929726E+01 2.370200E-02 + 1.941959E+01 3.998800E-02 + 9.828899E+00 4.043700E-02 + 5.016810E+00 -1.207400E-02 + 2.487091E+00 -1.189390E-01 + 1.198780E+00 -1.781000E-01 + 5.586950E-01 -1.238650E-01 + 2.089240E-01 4.297220E-01 + 8.460800E-02 6.507860E-01 + 3.325800E-02 6.417100E-02 +Cr P + 1.445420E+04 1.000000E-05 + 3.421676E+03 7.900000E-05 + 1.111387E+03 5.120000E-04 + 4.251918E+02 2.023000E-03 + 1.802623E+02 8.055000E-03 + 8.206117E+01 2.077200E-02 + 3.929726E+01 5.422400E-02 + 1.941959E+01 7.468500E-02 + 9.828899E+00 1.159890E-01 + 5.016810E+00 -7.658400E-02 + 2.487091E+00 -2.439310E-01 + 1.198780E+00 -6.801810E-01 + 5.586950E-01 7.336640E-01 + 2.089240E-01 9.991200E-01 + 8.460800E-02 -1.017081E+00 + 3.325800E-02 -1.200910E-01 +Cr P + 3.325800E-02 1.000000E+00 +Cr P + 0.0130700 1.0000000 +Cr D + 8.857680E+01 3.621000E-03 + 2.620450E+01 2.576600E-02 + 9.517470E+00 9.755600E-02 + 3.822480E+00 2.363120E-01 + 1.575120E+00 3.582860E-01 + 6.289280E-01 3.685430E-01 + 2.344240E-01 2.354940E-01 + 7.681500E-02 5.315600E-02 +Cr D + 8.857680E+01 -4.122000E-03 + 2.620450E+01 -2.930700E-02 + 9.517470E+00 -1.150620E-01 + 3.822480E+00 -2.730680E-01 + 1.575120E+00 -3.144230E-01 + 6.289280E-01 4.209700E-02 + 2.344240E-01 5.914030E-01 + 7.681500E-02 3.582150E-01 +Cr D + 8.857680E+01 5.954000E-03 + 2.620450E+01 4.253200E-02 + 9.517470E+00 1.745110E-01 + 3.822480E+00 3.939000E-01 + 1.575120E+00 1.492790E-01 + 6.289280E-01 -8.102450E-01 + 2.344240E-01 1.091100E-02 + 7.681500E-02 7.014040E-01 +Cr D + 7.681500E-02 1.000000E+00 +Cr D + 0.0251700 1.0000000 +Cr F + 2.251000E+00 1.000000E+00 +Cr F + 5.315000E-01 1.000000E+00 +Cr F + 0.1763600 1.0000000 +Cr G + 1.445900E+00 1.0000000 +Cr G + 0.5132900 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Mn S + 3.960805E+06 8.242127E-06 + 5.931155E+05 6.408587E-05 + 1.349768E+05 3.369253E-04 + 3.823067E+04 1.420648E-03 + 1.247154E+04 5.143683E-03 + 4.501743E+03 1.648569E-02 + 1.755212E+03 4.698560E-02 + 7.273039E+02 1.162437E-01 + 3.163678E+02 2.335277E-01 + 1.430098E+02 3.292837E-01 + 6.621805E+01 2.440304E-01 + 2.991896E+01 7.219806E-02 + 1.430318E+01 7.687806E-02 + 6.839451E+00 7.852235E-02 + 3.012374E+00 1.294109E-02 + 1.418808E+00 -3.784873E-04 + 6.236240E-01 -2.503203E-05 + 1.340980E-01 -2.421517E-05 + 6.554800E-02 3.462071E-05 + 2.958400E-02 4.261482E-07 +Mn S + 3.960805E+06 -3.936095E-06 + 5.931155E+05 -3.060481E-05 + 1.349768E+05 -1.609626E-04 + 3.823067E+04 -6.792348E-04 + 1.247154E+04 -2.466182E-03 + 4.501743E+03 -7.957629E-03 + 1.755212E+03 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3.318050E-01 + 1.108596E+01 3.331750E-01 + 5.674108E+00 1.576010E-01 + 2.823170E+00 2.144500E-02 + 1.368621E+00 -2.558000E-03 + 6.444310E-01 -2.027000E-03 + 2.483820E-01 -3.600000E-04 + 9.725500E-02 3.400000E-05 + 3.663300E-02 -1.300000E-05 +Mn P + 1.620586E+04 -1.500000E-05 + 3.836274E+03 -1.290000E-04 + 1.246048E+03 -7.480000E-04 + 4.767535E+02 -3.308000E-03 + 2.021895E+02 -1.181100E-02 + 9.209487E+01 -3.453300E-02 + 4.414720E+01 -7.878500E-02 + 2.185468E+01 -1.321830E-01 + 1.108596E+01 -1.371950E-01 + 5.674108E+00 2.707500E-02 + 2.823170E+00 3.288910E-01 + 1.368621E+00 4.572800E-01 + 6.444310E-01 2.889080E-01 + 2.483820E-01 4.743300E-02 + 9.725500E-02 -3.522000E-03 + 3.663300E-02 1.456000E-03 +Mn P + 1.620586E+04 3.000000E-06 + 3.836274E+03 3.000000E-05 + 1.246048E+03 1.720000E-04 + 4.767535E+02 7.620000E-04 + 2.021895E+02 2.726000E-03 + 9.209487E+01 7.976000E-03 + 4.414720E+01 1.828700E-02 + 2.185468E+01 3.077600E-02 + 1.108596E+01 3.237300E-02 + 5.674108E+00 -9.978000E-03 + 2.823170E+00 -9.052900E-02 + 1.368621E+00 -1.380040E-01 + 6.444310E-01 -7.796500E-02 + 2.483820E-01 2.295600E-01 + 9.725500E-02 5.761220E-01 + 3.663300E-02 3.485380E-01 +Mn P + 1.620586E+04 4.000000E-06 + 3.836274E+03 4.000000E-05 + 1.246048E+03 2.260000E-04 + 4.767535E+02 1.013000E-03 + 2.021895E+02 3.575000E-03 + 9.209487E+01 1.061200E-02 + 4.414720E+01 2.390200E-02 + 2.185468E+01 4.127900E-02 + 1.108596E+01 4.147500E-02 + 5.674108E+00 -9.458000E-03 + 2.823170E+00 -1.236950E-01 + 1.368621E+00 -1.743920E-01 + 6.444310E-01 -1.291700E-01 + 2.483820E-01 4.003480E-01 + 9.725500E-02 6.696460E-01 + 3.663300E-02 8.273200E-02 +Mn P + 1.620586E+04 1.000000E-05 + 3.836274E+03 8.100000E-05 + 1.246048E+03 5.120000E-04 + 4.767535E+02 2.071000E-03 + 2.021895E+02 8.111000E-03 + 9.209487E+01 2.155700E-02 + 4.414720E+01 5.531600E-02 + 2.185468E+01 8.026300E-02 + 1.108596E+01 1.177300E-01 + 5.674108E+00 -6.506900E-02 + 2.823170E+00 -2.829140E-01 + 1.368621E+00 -6.491660E-01 + 6.444310E-01 6.925670E-01 + 2.483820E-01 9.789900E-01 + 9.725500E-02 -9.213570E-01 + 3.663300E-02 -1.699150E-01 +Mn P + 3.663300E-02 1.000000E+00 +Mn P + 0.0138000 1.0000000 +Mn D + 1.006630E+02 3.579000E-03 + 2.983360E+01 2.582700E-02 + 1.088940E+01 9.855900E-02 + 4.393580E+00 2.383270E-01 + 1.817820E+00 3.587070E-01 + 7.278270E-01 3.650920E-01 + 2.712950E-01 2.337380E-01 + 8.830900E-02 5.661800E-02 +Mn D + 1.006630E+02 -3.454000E-03 + 2.983360E+01 -2.492500E-02 + 1.088940E+01 -9.763500E-02 + 4.393580E+00 -2.366920E-01 + 1.817820E+00 -2.923500E-01 + 7.278270E-01 -4.973000E-03 + 2.712950E-01 5.065880E-01 + 8.830900E-02 4.979510E-01 +Mn D + 1.006630E+02 5.685000E-03 + 2.983360E+01 4.117100E-02 + 1.088940E+01 1.693220E-01 + 4.393580E+00 3.859120E-01 + 1.817820E+00 1.869090E-01 + 7.278270E-01 -6.781130E-01 + 2.712950E-01 -2.582600E-01 + 8.830900E-02 7.679850E-01 +Mn D + 8.830900E-02 1.000000E+00 +Mn D + 0.0287500 1.0000000 +Mn F + 2.738200E+00 1.000000E+00 +Mn F + 6.543000E-01 1.000000E+00 +Mn F + 0.2226000 1.0000000 +Mn G + 1.733500E+00 1.0000000 +Mn G + 0.6321300 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Fe S + 4.316265E+06 8.048803E-06 + 6.463424E+05 6.258306E-05 + 1.470897E+05 3.290239E-04 + 4.166152E+04 1.387355E-03 + 1.359077E+04 5.023256E-03 + 4.905750E+03 1.610140E-02 + 1.912746E+03 4.590034E-02 + 7.926043E+02 1.136154E-01 + 3.448065E+02 2.283869E-01 + 1.558999E+02 3.221159E-01 + 7.223091E+01 2.383661E-01 + 3.272506E+01 7.404667E-02 + 1.566762E+01 9.214197E-02 + 7.503483E+00 9.339790E-02 + 3.312223E+00 1.573965E-02 + 1.558471E+00 -4.186682E-04 + 6.839140E-01 5.376318E-05 + 1.467570E-01 -3.816654E-05 + 7.058300E-02 4.319603E-05 + 3.144900E-02 -3.401019E-06 +Fe S + 4.316265E+06 -4.155954E-06 + 6.463424E+05 -3.231401E-05 + 1.470897E+05 -1.699525E-04 + 4.166152E+04 -7.171369E-04 + 1.359077E+04 -2.603625E-03 + 4.905750E+03 -8.399109E-03 + 1.912746E+03 -2.434109E-02 + 7.926043E+02 -6.251948E-02 + 3.448065E+02 -1.365929E-01 + 1.558999E+02 -2.312707E-01 + 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-1.000000E-05 +Co P + 1.926778E+04 -1.500000E-05 + 4.560986E+03 -1.310000E-04 + 1.481436E+03 -7.580000E-04 + 5.668671E+02 -3.363000E-03 + 2.404910E+02 -1.205400E-02 + 1.096105E+02 -3.542400E-02 + 5.259491E+01 -8.128700E-02 + 2.608361E+01 -1.369080E-01 + 1.326143E+01 -1.390190E-01 + 6.799778E+00 3.546800E-02 + 3.393414E+00 3.384980E-01 + 1.648766E+00 4.544330E-01 + 7.762820E-01 2.797930E-01 + 2.980030E-01 4.477600E-02 + 1.136180E-01 -3.151000E-03 + 4.162400E-02 1.317000E-03 +Co P + 1.926778E+04 -3.000000E-06 + 4.560986E+03 -2.900000E-05 + 1.481436E+03 -1.670000E-04 + 5.668671E+02 -7.420000E-04 + 2.404910E+02 -2.662000E-03 + 1.096105E+02 -7.841000E-03 + 5.259491E+01 -1.805100E-02 + 2.608361E+01 -3.058000E-02 + 1.326143E+01 -3.131200E-02 + 6.799778E+00 1.131100E-02 + 3.393414E+00 8.999000E-02 + 1.648766E+00 1.307330E-01 + 7.762820E-01 7.180800E-02 + 2.980030E-01 -2.216580E-01 + 1.136180E-01 -5.710250E-01 + 4.162400E-02 -3.637890E-01 +Co P + 1.926778E+04 5.000000E-06 + 4.560986E+03 4.500000E-05 + 1.481436E+03 2.550000E-04 + 5.668671E+02 1.144000E-03 + 2.404910E+02 4.061000E-03 + 1.096105E+02 1.209500E-02 + 5.259491E+01 2.747600E-02 + 2.608361E+01 4.755700E-02 + 1.326143E+01 4.730200E-02 + 6.799778E+00 -1.441800E-02 + 3.393414E+00 -1.500620E-01 + 1.648766E+00 -1.990920E-01 + 7.762820E-01 -7.978300E-02 + 2.980030E-01 4.590350E-01 + 1.136180E-01 6.174950E-01 + 4.162400E-02 6.469000E-02 +Co P + 1.926778E+04 1.100000E-05 + 4.560986E+03 9.200000E-05 + 1.481436E+03 5.630000E-04 + 5.668671E+02 2.354000E-03 + 2.404910E+02 8.976000E-03 + 1.096105E+02 2.481000E-02 + 5.259491E+01 6.158000E-02 + 2.608361E+01 9.477700E-02 + 1.326143E+01 1.266930E-01 + 6.799778E+00 -6.375400E-02 + 3.393414E+00 -4.185660E-01 + 1.648766E+00 -5.678650E-01 + 7.762820E-01 8.754060E-01 + 2.980030E-01 7.182630E-01 + 1.136180E-01 -8.747220E-01 + 4.162400E-02 -1.319270E-01 +Co P + 4.162400E-02 1.000000E+00 +Co P + 0.0152500 1.0000000 +Co D + 1.262640E+02 3.510000E-03 + 3.752260E+01 2.588400E-02 + 1.380210E+01 1.000580E-01 + 5.609270E+00 2.405470E-01 + 2.333690E+00 3.568430E-01 + 9.364150E-01 3.595790E-01 + 3.482370E-01 2.366290E-01 + 1.123530E-01 6.212900E-02 +Co D + 1.262640E+02 -4.067000E-03 + 3.752260E+01 -3.005300E-02 + 1.380210E+01 -1.196200E-01 + 5.609270E+00 -2.915130E-01 + 2.333690E+00 -3.180480E-01 + 9.364150E-01 9.169800E-02 + 3.482370E-01 5.608230E-01 + 1.123530E-01 3.586780E-01 +Co D + 1.262640E+02 5.470000E-03 + 3.752260E+01 4.081300E-02 + 1.380210E+01 1.689780E-01 + 5.609270E+00 4.093590E-01 + 2.333690E+00 8.631600E-02 + 9.364150E-01 -7.690080E-01 + 3.482370E-01 3.355000E-03 + 1.123530E-01 7.184230E-01 +Co D + 1.123530E-01 1.000000E+00 +Co D + 0.0362500 1.0000000 +Co F + 3.813700E+00 1.000000E+00 +Co F + 9.309000E-01 1.000000E+00 +Co F + 0.3271500 1.0000000 +Co G + 2.470900E+00 1.0000000 +Co G + 0.9581400 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Ni S + 5.045991E+06 8.208996E-06 + 7.556142E+05 6.382884E-05 + 1.719568E+05 3.355800E-04 + 4.870479E+04 1.415075E-03 + 1.588841E+04 5.124444E-03 + 5.735123E+03 1.643256E-02 + 2.236137E+03 4.689398E-02 + 9.266468E+02 1.163534E-01 + 4.031743E+02 2.350511E-01 + 1.823476E+02 3.350184E-01 + 8.454885E+01 2.534779E-01 + 3.839634E+01 7.300901E-02 + 1.845859E+01 6.184244E-02 + 8.863548E+00 6.302956E-02 + 3.916227E+00 1.008063E-02 + 1.838870E+00 -2.244528E-04 + 8.043620E-01 -5.932767E-05 + 1.697970E-01 -1.158562E-05 + 7.930600E-02 8.115109E-06 + 3.467700E-02 -1.681699E-06 +Ni S + 5.045991E+06 -3.657849E-06 + 7.556142E+05 -2.844094E-05 + 1.719568E+05 -1.495928E-04 + 4.870479E+04 -6.313009E-04 + 1.588841E+04 -2.293052E-03 + 5.735123E+03 -7.405123E-03 + 2.236137E+03 -2.152032E-02 + 9.266468E+02 -5.560974E-02 + 4.031743E+02 -1.230176E-01 + 1.823476E+02 -2.130104E-01 + 8.454885E+01 -2.265837E-01 + 3.839634E+01 3.546796E-02 + 1.845859E+01 5.181697E-01 + 8.863548E+00 5.025630E-01 + 3.916227E+00 8.955674E-02 + 1.838870E+00 -7.031311E-03 + 8.043620E-01 -4.339167E-04 + 1.697970E-01 -5.831711E-04 + 7.930600E-02 4.228788E-04 + 3.467700E-02 -1.266714E-04 +Ni S + 5.045991E+06 9.594149E-07 + 7.556142E+05 7.462614E-06 + 1.719568E+05 3.923843E-05 + 4.870479E+04 1.657868E-04 + 1.588841E+04 6.025905E-04 + 5.735123E+03 1.955662E-03 + 2.236137E+03 5.730391E-03 + 9.266468E+02 1.514756E-02 + 4.031743E+02 3.493499E-02 + 1.823476E+02 6.598072E-02 + 8.454885E+01 7.893083E-02 + 3.839634E+01 -1.906249E-02 + 1.845859E+01 -3.095921E-01 + 8.863548E+00 -4.558610E-01 + 3.916227E+00 1.482931E-01 + 1.838870E+00 7.134039E-01 + 8.043620E-01 3.976063E-01 + 1.697970E-01 2.295523E-02 + 7.930600E-02 -9.151758E-03 + 3.467700E-02 3.875414E-03 +Ni S + 5.045991E+06 -2.013753E-07 + 7.556142E+05 -1.565832E-06 + 1.719568E+05 -8.237182E-06 + 4.870479E+04 -3.478105E-05 + 1.588841E+04 -1.265265E-04 + 5.735123E+03 -4.102589E-04 + 2.236137E+03 -1.203834E-03 + 9.266468E+02 -3.179062E-03 + 4.031743E+02 -7.353828E-03 + 1.823476E+02 -1.389022E-02 + 8.454885E+01 -1.677875E-02 + 3.839634E+01 4.163378E-03 + 1.845859E+01 6.814703E-02 + 8.863548E+00 1.061029E-01 + 3.916227E+00 -4.339980E-02 + 1.838870E+00 -2.094950E-01 + 8.043620E-01 -2.310271E-01 + 1.697970E-01 2.590532E-01 + 7.930600E-02 5.691426E-01 + 3.467700E-02 3.158125E-01 +Ni S + 5.045991E+06 -3.924245E-07 + 7.556142E+05 -3.113909E-06 + 1.719568E+05 -1.590447E-05 + 4.870479E+04 -6.981394E-05 + 1.588841E+04 -2.417848E-04 + 5.735123E+03 -8.326195E-04 + 2.236137E+03 -2.270294E-03 + 9.266468E+02 -6.557427E-03 + 4.031743E+02 -1.354288E-02 + 1.823476E+02 -2.989768E-02 + 8.454885E+01 -2.693106E-02 + 3.839634E+01 -7.827693E-03 + 1.845859E+01 1.741667E-01 + 8.863548E+00 1.595468E-01 + 3.916227E+00 1.995550E-02 + 1.838870E+00 -8.897000E-01 + 8.043620E-01 2.486892E-01 + 1.697970E-01 1.613012E+00 + 7.930600E-02 -5.990277E-01 + 3.467700E-02 -8.369078E-01 +Ni S + 5.045991E+06 -7.303633E-07 + 7.556142E+05 -5.802013E-06 + 1.719568E+05 -2.958547E-05 + 4.870479E+04 -1.301499E-04 + 1.588841E+04 -4.495332E-04 + 5.735123E+03 -1.553314E-03 + 2.236137E+03 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+ 6.186718E+02 -3.328000E-03 + 2.625183E+02 -1.194700E-02 + 1.196907E+02 -3.524200E-02 + 5.746585E+01 -8.120400E-02 + 2.852829E+01 -1.374930E-01 + 1.452148E+01 -1.392260E-01 + 7.453850E+00 3.601600E-02 + 3.723553E+00 3.391280E-01 + 1.809813E+00 4.504720E-01 + 8.513360E-01 2.817830E-01 + 3.248140E-01 4.789800E-02 + 1.195220E-01 -2.987000E-03 + 4.236600E-02 1.309000E-03 +Ni P + 2.102792E+04 3.000000E-06 + 4.977560E+03 2.600000E-05 + 1.616740E+03 1.520000E-04 + 6.186718E+02 6.780000E-04 + 2.625183E+02 2.427000E-03 + 1.196907E+02 7.201000E-03 + 5.746585E+01 1.657800E-02 + 2.852829E+01 2.839200E-02 + 1.452148E+01 2.859900E-02 + 7.453850E+00 -1.013200E-02 + 3.723553E+00 -8.291200E-02 + 1.809813E+00 -1.159980E-01 + 8.513360E-01 -7.279500E-02 + 3.248140E-01 1.956400E-01 + 1.195220E-01 5.670990E-01 + 4.236600E-02 3.952700E-01 +Ni P + 2.102792E+04 6.000000E-06 + 4.977560E+03 5.300000E-05 + 1.616740E+03 3.050000E-04 + 6.186718E+02 1.364000E-03 + 2.625183E+02 4.876000E-03 + 1.196907E+02 1.450300E-02 + 5.746585E+01 3.329600E-02 + 2.852829E+01 5.748200E-02 + 1.452148E+01 5.870200E-02 + 7.453850E+00 -1.990400E-02 + 3.723553E+00 -1.946950E-01 + 1.809813E+00 -2.396130E-01 + 8.513360E-01 -2.232000E-03 + 3.248140E-01 5.214350E-01 + 1.195220E-01 5.455400E-01 + 4.236600E-02 4.362200E-02 +Ni P + 2.102792E+04 1.100000E-05 + 4.977560E+03 9.500000E-05 + 1.616740E+03 5.800000E-04 + 6.186718E+02 2.451000E-03 + 2.625183E+02 9.282000E-03 + 1.196907E+02 2.600900E-02 + 5.746585E+01 6.409600E-02 + 2.852829E+01 1.007100E-01 + 1.452148E+01 1.325390E-01 + 7.453850E+00 -6.508900E-02 + 3.723553E+00 -4.897560E-01 + 1.809813E+00 -4.984550E-01 + 8.513360E-01 9.663570E-01 + 3.248140E-01 5.283790E-01 + 1.195220E-01 -8.676760E-01 + 4.236600E-02 -1.044560E-01 +Ni P + 4.236600E-02 1.000000E+00 +Ni P + 0.0150200 1.0000000 +Ni D + 1.402527E+02 3.376000E-03 + 4.172610E+01 2.514100E-02 + 1.539810E+01 9.774600E-02 + 6.277100E+00 2.347090E-01 + 2.618500E+00 3.469450E-01 + 1.052600E+00 3.510680E-01 + 3.916000E-01 2.502550E-01 + 1.262000E-01 1.000820E-01 +Ni D + 1.402527E+02 -3.495000E-03 + 4.172610E+01 -2.601500E-02 + 1.539810E+01 -1.038760E-01 + 6.277100E+00 -2.520700E-01 + 2.618500E+00 -2.945800E-01 + 1.052600E+00 1.152000E-03 + 3.916000E-01 4.385890E-01 + 1.262000E-01 5.436260E-01 +Ni D + 1.402527E+02 5.052000E-03 + 4.172610E+01 3.808700E-02 + 1.539810E+01 1.561130E-01 + 6.277100E+00 3.861560E-01 + 2.618500E+00 1.756050E-01 + 1.052600E+00 -6.268070E-01 + 3.916000E-01 -3.427750E-01 + 1.262000E-01 7.918190E-01 +Ni D + 1.262000E-01 1.000000E+00 +Ni D + 0.0406700 1.0000000 +Ni F + 4.504600E+00 1.000000E+00 +Ni F + 1.128600E+00 1.000000E+00 +Ni F + 0.4083000 1.0000000 +Ni G + 2.977100E+00 1.0000000 +Ni G + 1.2048500 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Cu S + 5.430321E+06 7.801026E-06 + 8.131665E+05 6.065666E-05 + 1.850544E+05 3.188964E-04 + 5.241466E+04 1.344687E-03 + 1.709868E+04 4.869050E-03 + 6.171994E+03 1.561013E-02 + 2.406481E+03 4.452077E-02 + 9.972584E+02 1.103111E-01 + 4.339289E+02 2.220342E-01 + 1.962869E+02 3.133739E-01 + 9.104280E+01 2.315121E-01 + 4.138425E+01 7.640920E-02 + 1.993278E+01 1.103818E-01 + 9.581891E+00 1.094372E-01 + 4.234516E+00 1.836311E-02 + 1.985814E+00 -6.043084E-04 + 8.670830E-01 5.092245E-05 + 1.813390E-01 -5.540730E-05 + 8.365700E-02 3.969482E-05 + 3.626700E-02 -1.269538E-05 +Cu S + 5.430321E+06 -4.404706E-06 + 8.131665E+05 -3.424801E-05 + 1.850544E+05 -1.801238E-04 + 5.241466E+04 -7.600455E-04 + 1.709868E+04 -2.759348E-03 + 6.171994E+03 -8.900970E-03 + 2.406481E+03 -2.579378E-02 + 9.972584E+02 -6.623861E-02 + 4.339289E+02 -1.445927E-01 + 1.962869E+02 -2.440110E-01 + 9.104280E+01 -2.504837E-01 + 4.138425E+01 2.852577E-02 + 1.993278E+01 5.115874E-01 + 9.581891E+00 4.928061E-01 + 4.234516E+00 8.788437E-02 + 1.985814E+00 -5.820281E-03 + 8.670830E-01 2.013508E-04 + 1.813390E-01 -5.182553E-04 + 8.365700E-02 3.731503E-04 + 3.626700E-02 -1.193171E-04 +Cu S + 5.430321E+06 9.704682E-07 + 8.131665E+05 7.549245E-06 + 1.850544E+05 3.968892E-05 + 5.241466E+04 1.677200E-04 + 1.709868E+04 6.095101E-04 + 6.171994E+03 1.978846E-03 + 2.406481E+03 5.798049E-03 + 9.972584E+02 1.534158E-02 + 4.339289E+02 3.540484E-02 + 1.962869E+02 6.702098E-02 + 9.104280E+01 8.026945E-02 + 4.138425E+01 -1.927231E-02 + 1.993278E+01 -3.160129E-01 + 9.581891E+00 -4.573162E-01 + 4.234516E+00 1.550841E-01 + 1.985814E+00 7.202872E-01 + 8.670830E-01 3.885122E-01 + 1.813390E-01 1.924326E-02 + 8.365700E-02 -7.103807E-03 + 3.626700E-02 3.272906E-03 +Cu S + 5.430321E+06 -1.959354E-07 + 8.131665E+05 -1.523472E-06 + 1.850544E+05 -8.014808E-06 + 5.241466E+04 -3.383992E-05 + 1.709868E+04 -1.231191E-04 + 6.171994E+03 -3.992085E-04 + 2.406481E+03 -1.171900E-03 + 9.972584E+02 -3.096141E-03 + 4.339289E+02 -7.171993E-03 + 1.962869E+02 -1.356621E-02 + 9.104280E+01 -1.643989E-02 + 4.138425E+01 4.107628E-03 + 1.993278E+01 6.693964E-02 + 9.581891E+00 1.028221E-01 + 4.234516E+00 -4.422945E-02 + 1.985814E+00 -2.031191E-01 + 8.670830E-01 -2.230022E-01 + 1.813390E-01 2.517975E-01 + 8.365700E-02 5.650091E-01 + 3.626700E-02 3.247243E-01 +Cu S + 5.430321E+06 -3.532229E-07 + 8.131665E+05 -2.798812E-06 + 1.850544E+05 -1.432517E-05 + 5.241466E+04 -6.270946E-05 + 1.709868E+04 -2.179490E-04 + 6.171994E+03 -7.474316E-04 + 2.406481E+03 -2.049271E-03 + 9.972584E+02 -5.885203E-03 + 4.339289E+02 -1.226885E-02 + 1.962869E+02 -2.683147E-02 + 9.104280E+01 -2.479261E-02 + 4.138425E+01 -5.984746E-03 + 1.993278E+01 1.557124E-01 + 9.581891E+00 1.436683E-01 + 4.234516E+00 8.374103E-03 + 1.985814E+00 -7.460711E-01 + 8.670830E-01 1.244367E-01 + 1.813390E-01 1.510110E+00 + 8.365700E-02 -3.477122E-01 + 3.626700E-02 -9.774169E-01 +Cu S + 5.430321E+06 -7.508267E-07 + 8.131665E+05 -5.972018E-06 + 1.850544E+05 -3.039682E-05 + 5.241466E+04 -1.340405E-04 + 1.709868E+04 -4.615778E-04 + 6.171994E+03 -1.601064E-03 + 2.406481E+03 -4.330942E-03 + 9.972584E+02 -1.265434E-02 + 4.339289E+02 -2.586864E-02 + 1.962869E+02 -5.835428E-02 + 9.104280E+01 -5.132322E-02 + 4.138425E+01 -1.908953E-02 + 1.993278E+01 3.586116E-01 + 9.581891E+00 3.885818E-01 + 4.234516E+00 -3.057106E-01 + 1.985814E+00 -2.069896E+00 + 8.670830E-01 2.431774E+00 + 1.813390E-01 -2.121974E-02 + 8.365700E-02 -1.820251E+00 + 3.626700E-02 1.434585E+00 +Cu S + 3.626700E-02 1.000000E+00 +Cu S + 0.0157200 1.0000000 +Cu P + 2.276057E+04 4.000000E-05 + 5.387679E+03 3.610000E-04 + 1.749945E+03 2.083000E-03 + 6.696653E+02 9.197000E-03 + 2.841948E+02 3.266000E-02 + 1.296077E+02 9.379500E-02 + 6.225415E+01 2.082740E-01 + 3.092964E+01 3.339930E-01 + 1.575827E+01 3.324930E-01 + 8.094211E+00 1.547280E-01 + 4.046921E+00 2.127100E-02 + 1.967869E+00 -1.690000E-03 + 9.252950E-01 -1.516000E-03 + 3.529920E-01 -2.420000E-04 + 1.273070E-01 2.300000E-05 + 4.435600E-02 -9.000000E-06 +Cu P + 2.276057E+04 -1.500000E-05 + 5.387679E+03 -1.310000E-04 + 1.749945E+03 -7.550000E-04 + 6.696653E+02 -3.359000E-03 + 2.841948E+02 -1.208100E-02 + 1.296077E+02 -3.570300E-02 + 6.225415E+01 -8.250200E-02 + 3.092964E+01 -1.398900E-01 + 1.575827E+01 -1.407290E-01 + 8.094211E+00 3.876600E-02 + 4.046921E+00 3.426950E-01 + 1.967869E+00 4.523100E-01 + 9.252950E-01 2.770540E-01 + 3.529920E-01 4.388500E-02 + 1.273070E-01 -2.802000E-03 + 4.435600E-02 1.152000E-03 +Cu P + 2.276057E+04 3.000000E-06 + 5.387679E+03 2.500000E-05 + 1.749945E+03 1.470000E-04 + 6.696653E+02 6.560000E-04 + 2.841948E+02 2.351000E-03 + 1.296077E+02 7.004000E-03 + 6.225415E+01 1.613100E-02 + 3.092964E+01 2.777000E-02 + 1.575827E+01 2.756700E-02 + 8.094211E+00 -1.011500E-02 + 4.046921E+00 -8.100900E-02 + 1.967869E+00 -1.104090E-01 + 9.252950E-01 -7.173200E-02 + 3.529920E-01 1.879300E-01 + 1.273070E-01 5.646290E-01 + 4.435600E-02 4.070000E-01 +Cu P + 2.276057E+04 5.000000E-06 + 5.387679E+03 4.900000E-05 + 1.749945E+03 2.780000E-04 + 6.696653E+02 1.253000E-03 + 2.841948E+02 4.447000E-03 + 1.296077E+02 1.337000E-02 + 6.225415E+01 3.046900E-02 + 3.092964E+01 5.344700E-02 + 1.575827E+01 5.263900E-02 + 8.094211E+00 -1.688100E-02 + 4.046921E+00 -1.794480E-01 + 1.967869E+00 -2.095880E-01 + 9.252950E-01 -3.963300E-02 + 3.529920E-01 5.021300E-01 + 1.273070E-01 5.811110E-01 + 4.435600E-02 4.566600E-02 +Cu P + 2.276057E+04 1.100000E-05 + 5.387679E+03 9.600000E-05 + 1.749945E+03 5.900000E-04 + 6.696653E+02 2.484000E-03 + 2.841948E+02 9.463000E-03 + 1.296077E+02 2.645300E-02 + 6.225415E+01 6.568900E-02 + 3.092964E+01 1.027320E-01 + 1.575827E+01 1.370410E-01 + 8.094211E+00 -7.096100E-02 + 4.046921E+00 -5.047080E-01 + 1.967869E+00 -4.780560E-01 + 9.252950E-01 9.428920E-01 + 3.529920E-01 5.446990E-01 + 1.273070E-01 -8.327660E-01 + 4.435600E-02 -1.084160E-01 +Cu P + 4.435600E-02 1.000000E+00 +Cu P + 0.0154500 1.0000000 +Cu D + 1.738970E+02 2.700000E-03 + 5.188690E+01 2.090900E-02 + 1.934190E+01 8.440800E-02 + 7.975720E+00 2.139990E-01 + 3.398230E+00 3.359800E-01 + 1.409320E+00 3.573010E-01 + 5.488580E-01 2.645780E-01 + 1.901990E-01 1.039720E-01 +Cu D + 1.738970E+02 -3.363000E-03 + 5.188690E+01 -2.607900E-02 + 1.934190E+01 -1.082310E-01 + 7.975720E+00 -2.822170E-01 + 3.398230E+00 -3.471900E-01 + 1.409320E+00 2.671100E-02 + 5.488580E-01 4.920470E-01 + 1.901990E-01 4.384220E-01 +Cu D + 1.738970E+02 4.133000E-03 + 5.188690E+01 3.308500E-02 + 1.934190E+01 1.383360E-01 + 7.975720E+00 3.901660E-01 + 3.398230E+00 1.698420E-01 + 1.409320E+00 -6.830180E-01 + 5.488580E-01 -2.657970E-01 + 1.901990E-01 8.380630E-01 +Cu D + 1.901990E-01 1.000000E+00 +Cu D + 0.0659100 1.0000000 +Cu F + 5.082100E+00 1.000000E+00 +Cu F + 1.279700E+00 1.000000E+00 +Cu F + 0.4617200 1.0000000 +Cu G + 3.483500E+00 1.0000000 +Cu G + 1.4597900 1.0000000 +#BASIS SET: (122s,81p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Zn S + 5.820021E+06 8.549241E-06 + 8.715234E+05 6.647410E-05 + 1.983350E+05 3.494962E-04 + 5.617631E+04 1.473832E-03 + 1.832582E+04 5.338330E-03 + 6.614955E+03 1.712708E-02 + 2.579199E+03 4.894085E-02 + 1.068849E+03 1.217934E-01 + 4.651045E+02 2.476589E-01 + 2.104130E+02 3.582431E-01 + 9.761629E+01 2.798174E-01 + 4.438020E+01 6.857491E-02 + 2.142308E+01 -1.311092E-03 + 1.030891E+01 1.914001E-03 + 4.553645E+00 -8.759220E-04 + 2.132821E+00 3.740096E-04 + 9.296970E-01 -1.401399E-04 + 1.921470E-01 4.757132E-05 + 8.759500E-02 -3.642711E-05 + 3.770200E-02 1.153248E-05 +Zn S + 5.820021E+06 -2.640069E-06 + 8.715234E+05 -2.052720E-05 + 1.983350E+05 -1.079859E-04 + 5.617631E+04 -4.558577E-04 + 1.832582E+04 -1.657758E-03 + 6.614955E+03 -5.368492E-03 + 2.579199E+03 -1.571249E-02 + 1.068849E+03 -4.122558E-02 + 4.651045E+02 -9.406459E-02 + 2.104130E+02 -1.719954E-01 + 9.761629E+01 -1.958523E-01 + 4.438020E+01 4.532907E-02 + 2.142308E+01 5.244442E-01 + 1.030891E+01 5.006142E-01 + 4.553645E+00 8.945527E-02 + 2.132821E+00 -2.146262E-03 + 9.296970E-01 2.112113E-03 + 1.921470E-01 -4.133980E-04 + 8.759500E-02 3.209752E-04 + 3.770200E-02 -1.016140E-04 +Zn S + 5.820021E+06 9.967103E-07 + 8.715234E+05 7.754163E-06 + 1.983350E+05 4.076019E-05 + 5.617631E+04 1.722811E-04 + 1.832582E+04 6.259370E-04 + 6.614955E+03 2.032855E-03 + 2.579199E+03 5.954646E-03 + 1.068849E+03 1.576640E-02 + 4.651045E+02 3.637638E-02 + 2.104130E+02 6.892343E-02 + 9.761629E+01 8.238093E-02 + 4.438020E+01 -2.011360E-02 + 2.142308E+01 -3.252526E-01 + 1.030891E+01 -4.602899E-01 + 4.553645E+00 1.635546E-01 + 2.132821E+00 7.297118E-01 + 9.296970E-01 3.769751E-01 + 1.921470E-01 1.433224E-02 + 8.759500E-02 -6.671210E-03 + 3.770200E-02 1.766214E-03 +Zn S + 5.820021E+06 1.995818E-07 + 8.715234E+05 1.552973E-06 + 1.983350E+05 8.161259E-06 + 5.617631E+04 3.450747E-05 + 1.832582E+04 1.253275E-04 + 6.614955E+03 4.072990E-04 + 2.579199E+03 1.192734E-03 + 1.068849E+03 3.163140E-03 + 4.651045E+02 7.303942E-03 + 2.104130E+02 1.391279E-02 + 9.761629E+01 1.670620E-02 + 4.438020E+01 -4.035586E-03 + 2.142308E+01 -6.968861E-02 + 1.030891E+01 -1.030105E-01 + 4.553645E+00 4.471442E-02 + 2.132821E+00 2.150027E-01 + 9.296970E-01 2.220163E-01 + 1.921470E-01 -3.114776E-01 + 8.759500E-02 -5.693429E-01 + 3.770200E-02 -2.678440E-01 +Zn S + 5.820021E+06 -5.435910E-07 + 8.715234E+05 -4.336894E-06 + 1.983350E+05 -2.197572E-05 + 5.617631E+04 -9.747392E-05 + 1.832582E+04 -3.331615E-04 + 6.614955E+03 -1.166192E-03 + 2.579199E+03 -3.119308E-03 + 1.068849E+03 -9.239504E-03 + 4.651045E+02 -1.855471E-02 + 2.104130E+02 -4.281189E-02 + 9.761629E+01 -3.571095E-02 + 4.438020E+01 -1.638350E-02 + 2.142308E+01 2.644664E-01 + 1.030891E+01 2.086588E-01 + 4.553645E+00 -1.774382E-02 + 2.132821E+00 -1.353873E+00 + 9.296970E-01 8.182926E-01 + 1.921470E-01 1.695036E+00 + 8.759500E-02 -1.388656E+00 + 3.770200E-02 -2.188900E-01 +Zn S + 5.820021E+06 8.040791E-07 + 8.715234E+05 6.282936E-06 + 1.983350E+05 3.281868E-05 + 5.617631E+04 1.398858E-04 + 1.832582E+04 5.029836E-04 + 6.614955E+03 1.655419E-03 + 2.579199E+03 4.778677E-03 + 1.068849E+03 1.292479E-02 + 4.651045E+02 2.925831E-02 + 2.104130E+02 5.791816E-02 + 9.761629E+01 6.640681E-02 + 4.438020E+01 -7.388966E-03 + 2.142308E+01 -3.329989E-01 + 1.030891E+01 -5.917865E-01 + 4.553645E+00 9.011406E-01 + 2.132821E+00 1.585951E+00 + 9.296970E-01 -2.788008E+00 + 1.921470E-01 2.071884E+00 + 8.759500E-02 -6.012025E-01 + 3.770200E-02 -5.937184E-01 +Zn S + 3.770200E-02 1.000000E+00 +Zn S + 0.0162300 1.0000000 +Zn P + 2.441198E+04 -1.500000E-05 + 5.778518E+03 -1.350000E-04 + 1.876862E+03 -7.820000E-04 + 7.182361E+02 -3.478000E-03 + 3.048327E+02 -1.252000E-02 + 1.390453E+02 -3.701600E-02 + 6.680417E+01 -8.555900E-02 + 3.320699E+01 -1.447180E-01 + 1.692816E+01 -1.434420E-01 + 8.696229E+00 4.359500E-02 + 4.350510E+00 3.488880E-01 + 2.116523E+00 4.538650E-01 + 9.953870E-01 2.685940E-01 + 3.781120E-01 3.886800E-02 + 1.345790E-01 -2.492000E-03 + 4.628200E-02 1.014000E-03 +Zn P + 2.441198E+04 3.000000E-06 + 5.778518E+03 2.500000E-05 + 1.876862E+03 1.440000E-04 + 7.182361E+02 6.450000E-04 + 3.048327E+02 2.311000E-03 + 1.390453E+02 6.898000E-03 + 6.680417E+01 1.588200E-02 + 3.320699E+01 2.735000E-02 + 1.692816E+01 2.662100E-02 + 8.696229E+00 -1.085800E-02 + 4.350510E+00 -7.985300E-02 + 2.116523E+00 -1.061270E-01 + 9.953870E-01 -6.888300E-02 + 3.781120E-01 1.843850E-01 + 1.345790E-01 5.617880E-01 + 4.628200E-02 4.144160E-01 +Zn P + 2.441198E+04 5.000000E-06 + 5.778518E+03 4.200000E-05 + 1.876862E+03 2.380000E-04 + 7.182361E+02 1.088000E-03 + 3.048327E+02 3.821000E-03 + 1.390453E+02 1.164400E-02 + 6.680417E+01 2.616700E-02 + 3.320699E+01 4.675000E-02 + 1.692816E+01 4.330900E-02 + 8.696229E+00 -1.342900E-02 + 4.350510E+00 -1.538970E-01 + 2.116523E+00 -1.674130E-01 + 9.953870E-01 -8.499500E-02 + 3.781120E-01 4.508130E-01 + 1.345790E-01 6.408690E-01 + 4.628200E-02 5.417200E-02 +Zn P + 2.441198E+04 1.200000E-05 + 5.778518E+03 9.600000E-05 + 1.876862E+03 5.940000E-04 + 7.182361E+02 2.484000E-03 + 3.048327E+02 9.537000E-03 + 1.390453E+02 2.647900E-02 + 6.680417E+01 6.636600E-02 + 3.320699E+01 1.024580E-01 + 1.692816E+01 1.386830E-01 + 8.696229E+00 -8.014000E-02 + 4.350510E+00 -4.960690E-01 + 2.116523E+00 -4.635100E-01 + 9.953870E-01 8.745310E-01 + 3.781120E-01 6.297900E-01 + 1.345790E-01 -8.116860E-01 + 4.628200E-02 -1.089480E-01 +Zn P + 2.441198E+04 4.100000E-05 + 5.778518E+03 3.610000E-04 + 1.876862E+03 2.088000E-03 + 7.182361E+02 9.221000E-03 + 3.048327E+02 3.277300E-02 + 1.390453E+02 9.417900E-02 + 6.680417E+01 2.091320E-01 + 3.320699E+01 3.345690E-01 + 1.692816E+01 3.303590E-01 + 8.696229E+00 1.523470E-01 + 4.350510E+00 2.298400E-02 + 2.116523E+00 1.607000E-03 + 9.953870E-01 4.680000E-04 + 3.781120E-01 6.600000E-05 + 1.345790E-01 -2.000000E-06 +Zn P + 4.628200E-02 1.000000E+00 +Zn P + 0.0159200 1.0000000 +Zn D + 2.056177E+02 2.342000E-03 + 6.144981E+01 1.860600E-02 + 2.305689E+01 7.710200E-02 + 9.577739E+00 2.020260E-01 + 4.133734E+00 3.294540E-01 + 1.747518E+00 3.609760E-01 + 6.995600E-01 2.716570E-01 + 2.516080E-01 1.049810E-01 +Zn D + 2.056177E+02 3.279000E-03 + 6.144981E+01 2.617600E-02 + 2.305689E+01 1.113670E-01 + 9.577739E+00 3.045810E-01 + 4.133734E+00 3.862990E-01 + 1.747518E+00 -5.837500E-02 + 6.995600E-01 -5.388760E-01 + 2.516080E-01 -3.454730E-01 +Zn D + 2.056177E+02 3.740000E-03 + 6.144981E+01 3.182500E-02 + 2.305689E+01 1.322290E-01 + 9.577739E+00 4.245500E-01 + 4.133734E+00 1.203700E-01 + 1.747518E+00 -7.626610E-01 + 6.995600E-01 -1.128230E-01 + 2.516080E-01 8.096230E-01 +Zn D + 2.516080E-01 1.000000E+00 +Zn D + 0.0904900 1.0000000 +Zn F + 5.792200E+00 1.000000E+00 +Zn F + 1.485100E+00 1.000000E+00 +Zn F + 0.5486100 1.0000000 +Zn G + 4.114400E+00 1.0000000 +Zn G + 1.8293300 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Ga S + 6.558157E+06 8.000000E-06 + 9.820253E+05 6.220000E-05 + 2.234677E+05 3.270000E-04 + 6.328829E+04 1.379400E-03 + 2.064294E+04 4.999300E-03 + 7.450522E+03 1.606050E-02 + 2.905074E+03 4.601240E-02 + 1.204210E+03 1.152224E-01 + 5.243045E+02 2.373921E-01 + 2.374656E+02 3.531989E-01 + 1.105787E+02 2.915500E-01 + 5.137462E+01 8.121290E-02 + 2.444085E+01 7.655000E-04 + 1.176859E+01 1.612400E-03 + 5.342119E+00 -7.530000E-04 + 2.495036E+00 3.134000E-04 + 1.098773E+00 -1.306000E-04 + 2.601800E-01 5.130000E-05 + 1.270790E-01 -3.790000E-05 + 5.440800E-02 1.090000E-05 +Ga S + 6.558157E+06 -2.500000E-06 + 9.820253E+05 -1.930000E-05 + 2.234677E+05 -1.014000E-04 + 6.328829E+04 -4.281000E-04 + 2.064294E+04 -1.558200E-03 + 7.450522E+03 -5.046900E-03 + 2.905074E+03 -1.480560E-02 + 1.204210E+03 -3.894820E-02 + 5.243045E+02 -8.968320E-02 + 2.374656E+02 -1.664076E-01 + 1.105787E+02 -2.004010E-01 + 5.137462E+01 1.149430E-02 + 2.444085E+01 4.958134E-01 + 1.176859E+01 5.295550E-01 + 5.342119E+00 1.110185E-01 + 2.495036E+00 -7.000000E-04 + 1.098773E+00 2.228300E-03 + 2.601800E-01 -5.014000E-04 + 1.270790E-01 3.709000E-04 + 5.440800E-02 -1.070000E-04 +Ga S + 6.558157E+06 9.000000E-07 + 9.820253E+05 7.400000E-06 + 2.234677E+05 3.870000E-05 + 6.328829E+04 1.633000E-04 + 2.064294E+04 5.944000E-04 + 7.450522E+03 1.929200E-03 + 2.905074E+03 5.668900E-03 + 1.204210E+03 1.502820E-02 + 5.243045E+02 3.502220E-02 + 2.374656E+02 6.711350E-02 + 1.105787E+02 8.501560E-02 + 5.137462E+01 -4.721200E-03 + 2.444085E+01 -3.016737E-01 + 1.176859E+01 -4.825489E-01 + 5.342119E+00 8.916950E-02 + 2.495036E+00 7.287830E-01 + 1.098773E+00 4.288542E-01 + 2.601800E-01 2.072490E-02 + 1.270790E-01 -8.712800E-03 + 5.440800E-02 2.036500E-03 +Ga S + 6.558157E+06 2.000000E-07 + 9.820253E+05 1.700000E-06 + 2.234677E+05 9.000000E-06 + 6.328829E+04 3.800000E-05 + 2.064294E+04 1.382000E-04 + 7.450522E+03 4.489000E-04 + 2.905074E+03 1.318800E-03 + 1.204210E+03 3.501600E-03 + 5.243045E+02 8.167300E-03 + 2.374656E+02 1.573380E-02 + 1.105787E+02 2.002840E-02 + 5.137462E+01 -1.013600E-03 + 2.444085E+01 -7.501620E-02 + 1.176859E+01 -1.257980E-01 + 5.342119E+00 3.008570E-02 + 2.495036E+00 2.488169E-01 + 1.098773E+00 2.843706E-01 + 2.601800E-01 -3.110594E-01 + 1.270790E-01 -5.862062E-01 + 5.440800E-02 -2.783824E-01 +Ga S + 1.270790E-01 1.000000E+00 +Ga S + 5.440800E-02 1.000000E+00 +Ga S + 0.0143980 1.0000000 +Ga P + 8.050167E+03 3.169000E-04 + 1.907536E+03 2.764800E-03 + 6.186275E+02 1.512040E-02 + 2.353242E+02 5.995830E-02 + 9.889965E+01 1.733120E-01 + 4.424822E+01 3.410820E-01 + 2.061743E+01 3.896967E-01 + 9.780516E+00 1.839817E-01 + 4.441238E+00 2.188960E-02 + 1.964045E+00 1.160800E-03 + 8.335780E-01 2.735000E-04 + 1.934450E-01 1.260000E-05 + 5.611700E-02 -4.600000E-06 +Ga P + 8.050167E+03 -1.203000E-04 + 1.907536E+03 -1.049200E-03 + 6.186275E+02 -5.810200E-03 + 2.353242E+02 -2.343450E-02 + 9.889965E+01 -7.082700E-02 + 4.424822E+01 -1.465511E-01 + 2.061743E+01 -1.769660E-01 + 9.780516E+00 3.638210E-02 + 4.441238E+00 4.232848E-01 + 1.964045E+00 4.952586E-01 + 8.335780E-01 1.797428E-01 + 1.934450E-01 6.213200E-03 + 5.611700E-02 -7.406000E-04 +Ga P + 8.050167E+03 2.000000E-05 + 1.907536E+03 1.689000E-04 + 6.186275E+02 9.668000E-04 + 2.353242E+02 3.779700E-03 + 9.889965E+01 1.190820E-02 + 4.424822E+01 2.356930E-02 + 2.061743E+01 3.142330E-02 + 9.780516E+00 -1.361880E-02 + 4.441238E+00 -7.340030E-02 + 1.964045E+00 -1.264785E-01 + 8.335780E-01 1.585790E-02 + 1.934450E-01 5.073757E-01 + 5.611700E-02 6.002606E-01 +Ga P + 1.934450E-01 1.000000E+00 +Ga P + 5.611700E-02 1.000000E+00 +Ga P + 0.0193000 1.0000000 +Ga D + 2.441474E+02 2.027000E-03 + 7.306759E+01 1.650880E-02 + 2.759208E+01 7.038230E-02 + 1.154652E+01 1.911430E-01 + 5.048628E+00 3.254092E-01 + 2.178465E+00 3.678199E-01 + 9.002530E-01 2.744685E-01 + 3.373270E-01 9.562320E-02 +Ga D + 3.373270E-01 1.000000E+00 +Ga D + 1.169000E-01 1.000000E+00 +Ga D + 0.0387000 1.0000000 +Ga F + 2.881000E-01 1.0000000 +Ga F + 0.0980000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Ge S + 7.447967E+06 7.400000E-06 + 1.115318E+06 5.740000E-05 + 2.538426E+05 3.019000E-04 + 7.191529E+04 1.273300E-03 + 2.347018E+04 4.612300E-03 + 8.477492E+03 1.482140E-02 + 3.308391E+03 4.255360E-02 + 1.372605E+03 1.073055E-01 + 5.982201E+02 2.245178E-01 + 2.713860E+02 3.453131E-01 + 1.269780E+02 3.045261E-01 + 6.022207E+01 9.906700E-02 + 2.801858E+01 4.131700E-03 + 1.351752E+01 1.034700E-03 + 6.309406E+00 -4.856000E-04 + 2.904534E+00 1.805000E-04 + 1.287556E+00 -9.120000E-05 + 3.365520E-01 3.780000E-05 + 1.677320E-01 -2.660000E-05 + 7.106900E-02 7.200000E-06 +Ge S + 7.447967E+06 -2.300000E-06 + 1.115318E+06 -1.790000E-05 + 2.538426E+05 -9.400000E-05 + 7.191529E+04 -3.964000E-04 + 2.347018E+04 -1.442500E-03 + 8.477492E+03 -4.667500E-03 + 3.308391E+03 -1.371530E-02 + 1.372605E+03 -3.617970E-02 + 5.982201E+02 -8.416790E-02 + 2.713860E+02 -1.588767E-01 + 1.269780E+02 -2.033807E-01 + 6.022207E+01 -2.514100E-02 + 2.801858E+01 4.575152E-01 + 1.351752E+01 5.571939E-01 + 6.309406E+00 1.397055E-01 + 2.904534E+00 2.264500E-03 + 1.287556E+00 2.092700E-03 + 3.365520E-01 -4.739000E-04 + 1.677320E-01 3.281000E-04 + 7.106900E-02 -9.160000E-05 +Ge S + 7.447967E+06 9.000000E-07 + 1.115318E+06 6.900000E-06 + 2.538426E+05 3.620000E-05 + 7.191529E+04 1.528000E-04 + 2.347018E+04 5.563000E-04 + 8.477492E+03 1.801800E-03 + 3.308391E+03 5.308500E-03 + 1.372605E+03 1.408770E-02 + 5.982201E+02 3.320130E-02 + 2.713860E+02 6.446210E-02 + 1.269780E+02 8.695400E-02 + 6.022207E+01 1.187450E-02 + 2.801858E+01 -2.724534E-01 + 1.351752E+01 -5.001452E-01 + 6.309406E+00 1.085540E-02 + 2.904534E+00 7.216469E-01 + 1.287556E+00 4.805213E-01 + 3.365520E-01 2.777380E-02 + 1.677320E-01 -1.022970E-02 + 7.106900E-02 2.244400E-03 +Ge S + 7.447967E+06 -2.000000E-07 + 1.115318E+06 -1.800000E-06 + 2.538426E+05 -9.300000E-06 + 7.191529E+04 -3.920000E-05 + 2.347018E+04 -1.426000E-04 + 8.477492E+03 -4.621000E-04 + 3.308391E+03 -1.361400E-03 + 1.372605E+03 -3.617500E-03 + 5.982201E+02 -8.535900E-03 + 2.713860E+02 -1.665060E-02 + 1.269780E+02 -2.259110E-02 + 6.022207E+01 -3.214700E-03 + 2.801858E+01 7.449980E-02 + 1.351752E+01 1.440333E-01 + 6.309406E+00 -8.081500E-03 + 2.904534E+00 -2.704163E-01 + 1.287556E+00 -3.401607E-01 + 3.365520E-01 2.922084E-01 + 1.677320E-01 6.190657E-01 + 7.106900E-02 2.863276E-01 +Ge S + 3.365520E-01 1.000000E+00 +Ge S + 7.106900E-02 1.000000E+00 +Ge S + 0.0273700 1.0000000 +Ge P + 6.979598E+03 4.569000E-04 + 1.654165E+03 3.956200E-03 + 5.360286E+02 2.131430E-02 + 2.035371E+02 8.187150E-02 + 8.523753E+01 2.223732E-01 + 3.784196E+01 3.905659E-01 + 1.740651E+01 3.560415E-01 + 7.881492E+00 1.070312E-01 + 3.533213E+00 3.694100E-03 + 1.521473E+00 1.921900E-03 + 5.627040E-01 -4.164000E-04 + 1.990930E-01 1.917000E-04 + 6.703100E-02 -6.120000E-05 +Ge P + 6.979598E+03 -1.756000E-04 + 1.654165E+03 -1.530500E-03 + 5.360286E+02 -8.314500E-03 + 2.035371E+02 -3.287180E-02 + 8.523753E+01 -9.316610E-02 + 3.784196E+01 -1.755542E-01 + 1.740651E+01 -1.467912E-01 + 7.881492E+00 1.862934E-01 + 3.533213E+00 5.264862E-01 + 1.521473E+00 3.970859E-01 + 5.627040E-01 5.714750E-02 + 1.990930E-01 -3.347800E-03 + 6.703100E-02 1.273800E-03 +Ge P + 6.979598E+03 3.480000E-05 + 1.654165E+03 3.014000E-04 + 5.360286E+02 1.648700E-03 + 2.035371E+02 6.498200E-03 + 8.523753E+01 1.863830E-02 + 3.784196E+01 3.506130E-02 + 1.740651E+01 2.958920E-02 + 7.881492E+00 -4.724580E-02 + 3.533213E+00 -1.249847E-01 + 1.521473E+00 -1.210801E-01 + 5.627040E-01 1.368669E-01 + 1.990930E-01 5.754730E-01 + 6.703100E-02 4.442689E-01 +Ge P + 5.627040E-01 1.000000E+00 +Ge P + 6.703100E-02 1.000000E+00 +Ge P + 0.0213680 1.0000000 +Ge D + 2.822391E+02 1.827500E-03 + 8.454996E+01 1.515450E-02 + 3.207366E+01 6.604600E-02 + 1.349750E+01 1.839470E-01 + 5.958550E+00 3.227872E-01 + 2.610788E+00 3.729459E-01 + 1.103987E+00 2.751730E-01 + 4.240490E-01 8.852340E-02 +Ge D + 4.240490E-01 1.000000E+00 +Ge D + 1.520000E-01 1.000000E+00 +Ge D + 0.0528000 1.0000000 +Ge F + 3.458000E-01 1.0000000 +Ge F + 0.1323000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +As S + 8.482340E+06 6.800000E-06 + 1.270151E+06 5.280000E-05 + 2.890570E+05 2.774000E-04 + 8.187985E+04 1.170200E-03 + 2.671656E+04 4.242100E-03 + 9.647584E+03 1.365570E-02 + 3.764119E+03 3.933990E-02 + 1.561566E+03 9.992920E-02 + 6.808147E+02 2.121555E-01 + 3.092412E+02 3.363866E-01 + 1.452574E+02 3.155125E-01 + 6.973905E+01 1.181312E-01 + 3.177032E+01 8.007600E-03 + 1.539176E+01 3.293000E-04 + 7.341526E+00 -1.523000E-04 + 3.323716E+00 2.470000E-05 + 1.485867E+00 -3.660000E-05 + 4.210860E-01 1.450000E-05 + 2.115000E-01 -9.400000E-06 + 8.897400E-02 2.600000E-06 +As S + 8.482340E+06 -2.100000E-06 + 1.270151E+06 -1.650000E-05 + 2.890570E+05 -8.660000E-05 + 8.187985E+04 -3.653000E-04 + 2.671656E+04 -1.330900E-03 + 9.647584E+03 -4.309300E-03 + 3.764119E+03 -1.269730E-02 + 1.561566E+03 -3.361600E-02 + 6.808147E+02 -7.894700E-02 + 3.092412E+02 -1.514458E-01 + 1.452574E+02 -2.042014E-01 + 6.973905E+01 -5.573670E-02 + 3.177032E+01 4.187607E-01 + 1.539176E+01 5.758762E-01 + 7.341526E+00 1.696842E-01 + 3.323716E+00 6.066200E-03 + 1.485867E+00 1.760500E-03 + 4.210860E-01 -3.660000E-04 + 2.115000E-01 2.316000E-04 + 8.897400E-02 -6.610000E-05 +As S + 8.482340E+06 8.000000E-07 + 1.270151E+06 6.400000E-06 + 2.890570E+05 3.370000E-05 + 8.187985E+04 1.423000E-04 + 2.671656E+04 5.188000E-04 + 9.647584E+03 1.680200E-03 + 3.764119E+03 4.967700E-03 + 1.561566E+03 1.321150E-02 + 6.808147E+02 3.145660E-02 + 3.092412E+02 6.184460E-02 + 1.452574E+02 8.795660E-02 + 6.973905E+01 2.575480E-02 + 3.177032E+01 -2.455459E-01 + 1.539176E+01 -5.090572E-01 + 7.341526E+00 -5.557490E-02 + 3.323716E+00 7.083796E-01 + 1.485867E+00 5.231027E-01 + 4.210860E-01 3.481760E-02 + 2.115000E-01 -1.111760E-02 + 8.897400E-02 2.363600E-03 +As S + 8.482340E+06 -2.000000E-07 + 1.270151E+06 -1.800000E-06 + 2.890570E+05 -9.300000E-06 + 8.187985E+04 -3.920000E-05 + 2.671656E+04 -1.429000E-04 + 9.647584E+03 -4.629000E-04 + 3.764119E+03 -1.368700E-03 + 1.561566E+03 -3.644000E-03 + 6.808147E+02 -8.688400E-03 + 3.092412E+02 -1.715560E-02 + 1.452574E+02 -2.455140E-02 + 6.973905E+01 -7.352400E-03 + 3.177032E+01 7.200870E-02 + 1.539176E+01 1.576254E-01 + 7.341526E+00 1.420740E-02 + 3.323716E+00 -2.851593E-01 + 1.485867E+00 -3.885347E-01 + 4.210860E-01 2.691061E-01 + 2.115000E-01 6.495337E-01 + 8.897400E-02 2.974047E-01 +As S + 4.210860E-01 1.000000E+00 +As S + 8.897400E-02 1.000000E+00 +As S + 0.0334070 1.0000000 +As P + 7.423861E+03 4.599000E-04 + 1.759517E+03 3.982300E-03 + 5.702292E+02 2.146380E-02 + 2.165800E+02 8.246170E-02 + 9.073425E+01 2.238902E-01 + 4.030879E+01 3.920704E-01 + 1.855550E+01 3.542238E-01 + 8.396543E+00 1.048641E-01 + 3.767367E+00 3.366400E-03 + 1.629701E+00 1.849500E-03 + 5.682630E-01 -4.496000E-04 + 2.225030E-01 2.297000E-04 + 8.040500E-02 -7.190000E-05 +As P + 7.423861E+03 -1.794000E-04 + 1.759517E+03 -1.564100E-03 + 5.702292E+02 -8.499900E-03 + 2.165800E+02 -3.363270E-02 + 9.073425E+01 -9.532280E-02 + 4.030879E+01 -1.793626E-01 + 1.855550E+01 -1.466682E-01 + 8.396543E+00 1.966016E-01 + 3.767367E+00 5.372088E-01 + 1.629701E+00 3.857361E-01 + 5.682630E-01 4.709470E-02 + 2.225030E-01 -5.400600E-03 + 8.040500E-02 1.530500E-03 +As P + 7.423861E+03 3.990000E-05 + 1.759517E+03 3.488000E-04 + 5.702292E+02 1.895300E-03 + 2.165800E+02 7.532500E-03 + 9.073425E+01 2.143150E-02 + 4.030879E+01 4.078070E-02 + 1.855550E+01 3.252490E-02 + 8.396543E+00 -5.488320E-02 + 3.767367E+00 -1.511922E-01 + 1.629701E+00 -1.249011E-01 + 5.682630E-01 2.089154E-01 + 2.225030E-01 5.855293E-01 + 8.040500E-02 3.644660E-01 +As P + 5.682630E-01 1.000000E+00 +As P + 8.040500E-02 1.000000E+00 +As P + 0.0267990 1.0000000 +As D + 3.210196E+02 1.684000E-03 + 9.624931E+01 1.415860E-02 + 3.664496E+01 6.282590E-02 + 1.549396E+01 1.784993E-01 + 6.891138E+00 3.209452E-01 + 3.054831E+00 3.773515E-01 + 1.314241E+00 2.750231E-01 + 5.134300E-01 8.288340E-02 +As D + 5.134300E-01 1.000000E+00 +As D + 1.877000E-01 1.000000E+00 +As D + 0.0700000 1.0000000 +As F + 4.158000E-01 1.0000000 +As F + 0.1690000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Se S + 9.563600E+06 6.300000E-06 + 1.432100E+06 4.890000E-05 + 3.259100E+05 2.574000E-04 + 9.231200E+04 1.086100E-03 + 3.011600E+04 3.939900E-03 + 1.087200E+04 1.270410E-02 + 4.240100E+03 3.671560E-02 + 1.758400E+03 9.386720E-02 + 7.665900E+02 2.017677E-01 + 3.484300E+02 3.280540E-01 + 1.640300E+02 3.238334E-01 + 7.914200E+01 1.352337E-01 + 3.552400E+01 1.170750E-02 + 1.730500E+01 -3.436000E-04 + 8.378400E+00 1.665000E-04 + 3.740500E+00 -1.188000E-04 + 1.689000E+00 2.040000E-05 + 5.092700E-01 -1.170000E-05 + 2.552000E-01 8.300000E-06 + 1.065100E-01 -1.900000E-06 +Se S + 9.563600E+06 -2.000000E-06 + 1.432100E+06 -1.530000E-05 + 3.259100E+05 -8.060000E-05 + 9.231200E+04 -3.400000E-04 + 3.011600E+04 -1.239700E-03 + 1.087200E+04 -4.017700E-03 + 4.240100E+03 -1.186720E-02 + 1.758400E+03 -3.153400E-02 + 7.665900E+02 -7.464390E-02 + 3.484300E+02 -1.452179E-01 + 1.640300E+02 -2.038441E-01 + 7.914200E+01 -7.887110E-02 + 3.552400E+01 3.845825E-01 + 1.730500E+01 5.865270E-01 + 8.378400E+00 1.973591E-01 + 3.740500E+00 1.001020E-02 + 1.689000E+00 1.316000E-03 + 5.092700E-01 -2.101000E-04 + 2.552000E-01 1.109000E-04 + 1.065100E-01 -3.800000E-05 +Se S + 9.563600E+06 8.000000E-07 + 1.432100E+06 6.000000E-06 + 3.259100E+05 3.170000E-05 + 9.231200E+04 1.337000E-04 + 3.011600E+04 4.883000E-04 + 1.087200E+04 1.582100E-03 + 4.240100E+03 4.691900E-03 + 1.758400E+03 1.250980E-02 + 7.665900E+02 3.003810E-02 + 3.484300E+02 5.972710E-02 + 1.640300E+02 8.846960E-02 + 7.914200E+01 3.639200E-02 + 3.552400E+01 -2.235329E-01 + 1.730500E+01 -5.122462E-01 + 8.378400E+00 -1.084224E-01 + 3.740500E+00 6.936372E-01 + 1.689000E+00 5.558711E-01 + 5.092700E-01 4.098060E-02 + 2.552000E-01 -1.138320E-02 + 1.065100E-01 2.425600E-03 +Se S + 9.563600E+06 -2.000000E-07 + 1.432100E+06 -1.800000E-06 + 3.259100E+05 -9.300000E-06 + 9.231200E+04 -3.910000E-05 + 3.011600E+04 -1.428000E-04 + 1.087200E+04 -4.627000E-04 + 4.240100E+03 -1.372200E-03 + 1.758400E+03 -3.662800E-03 + 7.665900E+02 -8.806100E-03 + 3.484300E+02 -1.758670E-02 + 1.640300E+02 -2.620740E-02 + 7.914200E+01 -1.099640E-02 + 3.552400E+01 6.956970E-02 + 1.730500E+01 1.683947E-01 + 8.378400E+00 3.461600E-02 + 3.740500E+00 -2.978702E-01 + 1.689000E+00 -4.322569E-01 + 5.092700E-01 2.631611E-01 + 2.552000E-01 6.757217E-01 + 1.065100E-01 2.956495E-01 +Se S + 5.092700E-01 1.000000E+00 +Se S + 1.065100E-01 1.000000E+00 +Se S + 0.0392010 1.0000000 +Se P + 8.004300E+03 4.505000E-04 + 1.896900E+03 3.904900E-03 + 6.147100E+02 2.109010E-02 + 2.335000E+02 8.129200E-02 + 9.785600E+01 2.217841E-01 + 4.351400E+01 3.907270E-01 + 2.006300E+01 3.559714E-01 + 9.112700E+00 1.073272E-01 + 4.106300E+00 3.698500E-03 + 1.794900E+00 1.803200E-03 + 6.243200E-01 -4.501000E-04 + 2.461500E-01 2.208000E-04 + 8.891700E-02 -7.220000E-05 +Se P + 8.004300E+03 -1.783000E-04 + 1.896900E+03 -1.555400E-03 + 6.147100E+02 -8.472700E-03 + 2.335000E+02 -3.362450E-02 + 9.785600E+01 -9.582670E-02 + 4.351400E+01 -1.813907E-01 + 2.006300E+01 -1.503152E-01 + 9.112700E+00 1.948263E-01 + 4.106300E+00 5.415554E-01 + 1.794900E+00 3.837299E-01 + 6.243200E-01 4.442320E-02 + 2.461500E-01 -5.013200E-03 + 8.891700E-02 1.687900E-03 +Se P + 8.004300E+03 4.300000E-05 + 1.896900E+03 3.770000E-04 + 6.147100E+02 2.046500E-03 + 2.335000E+02 8.189900E-03 + 9.785600E+01 2.333560E-02 + 4.351400E+01 4.498130E-02 + 2.006300E+01 3.574750E-02 + 9.112700E+00 -5.868660E-02 + 4.106300E+00 -1.709573E-01 + 1.794900E+00 -1.293583E-01 + 6.243200E-01 2.647063E-01 + 2.461500E-01 5.778069E-01 + 8.891700E-02 3.275508E-01 +Se P + 6.243200E-01 1.000000E+00 +Se P + 8.891700E-02 1.000000E+00 +Se P + 0.0302510 1.0000000 +Se D + 3.618500E+02 1.565500E-03 + 1.085500E+02 1.332620E-02 + 4.143300E+01 6.015270E-02 + 1.757900E+01 1.740293E-01 + 7.862700E+00 3.195690E-01 + 3.518000E+00 3.812029E-01 + 1.534800E+00 2.746086E-01 + 6.081300E-01 7.825510E-02 +Se D + 6.081300E-01 1.000000E+00 +Se D + 2.220000E-01 1.000000E+00 +Se D + 0.0837000 1.0000000 +Se F + 4.620000E-01 1.0000000 +Se F + 0.1880000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Br S + 1.063900E+07 5.900000E-06 + 1.593400E+06 4.610000E-05 + 3.626100E+05 2.422000E-04 + 1.027000E+05 1.022600E-03 + 3.350100E+04 3.711300E-03 + 1.209300E+04 1.197850E-02 + 4.715900E+03 3.469270E-02 + 1.955600E+03 8.912390E-02 + 8.526100E+02 1.934557E-01 + 3.876700E+02 3.209019E-01 + 1.826800E+02 3.299233E-01 + 8.824500E+01 1.494121E-01 + 3.926300E+01 1.499380E-02 + 1.923400E+01 -9.165000E-04 + 9.405700E+00 4.380000E-04 + 4.160100E+00 -2.398000E-04 + 1.899500E+00 7.360000E-05 + 6.047200E-01 -3.670000E-05 + 3.011400E-01 2.390000E-05 + 1.251500E-01 -5.600000E-06 +Br S + 1.063900E+07 -1.900000E-06 + 1.593400E+06 -1.450000E-05 + 3.626100E+05 -7.610000E-05 + 1.027000E+05 -3.210000E-04 + 3.350100E+04 -1.170900E-03 + 1.209300E+04 -3.796800E-03 + 4.715900E+03 -1.123070E-02 + 1.955600E+03 -2.992770E-02 + 8.526100E+02 -7.127060E-02 + 3.876700E+02 -1.403136E-01 + 1.826800E+02 -2.030763E-01 + 8.824500E+01 -9.609850E-02 + 3.926300E+01 3.558086E-01 + 1.923400E+01 5.921792E-01 + 9.405700E+00 2.215977E-01 + 4.160100E+00 1.376480E-02 + 1.899500E+00 8.395000E-04 + 6.047200E-01 -4.510000E-05 + 3.011400E-01 -8.500000E-06 + 1.251500E-01 -1.240000E-05 +Br S + 1.063900E+07 7.000000E-07 + 1.593400E+06 5.700000E-06 + 3.626100E+05 3.030000E-05 + 1.027000E+05 1.275000E-04 + 3.350100E+04 4.659000E-04 + 1.209300E+04 1.509600E-03 + 4.715900E+03 4.485200E-03 + 1.955600E+03 1.198350E-02 + 8.526100E+02 2.895710E-02 + 3.876700E+02 5.815660E-02 + 1.826800E+02 8.881330E-02 + 8.824500E+01 4.452440E-02 + 3.926300E+01 -2.060387E-01 + 1.923400E+01 -5.127017E-01 + 9.405700E+00 -1.509349E-01 + 4.160100E+00 6.789203E-01 + 1.899500E+00 5.817697E-01 + 6.047200E-01 4.675550E-02 + 3.011400E-01 -1.118250E-02 + 1.251500E-01 2.440200E-03 +Br S + 1.063900E+07 -2.000000E-07 + 1.593400E+06 -1.800000E-06 + 3.626100E+05 -9.300000E-06 + 1.027000E+05 -3.910000E-05 + 3.350100E+04 -1.428000E-04 + 1.209300E+04 -4.628000E-04 + 4.715900E+03 -1.375000E-03 + 1.955600E+03 -3.678400E-03 + 8.526100E+02 -8.898100E-03 + 3.876700E+02 -1.795290E-02 + 1.826800E+02 -2.757320E-02 + 8.824500E+01 -1.409530E-02 + 3.926300E+01 6.725610E-02 + 1.923400E+01 1.766928E-01 + 9.405700E+00 5.288610E-02 + 4.160100E+00 -3.075955E-01 + 1.899500E+00 -4.700658E-01 + 6.047200E-01 2.558761E-01 + 3.011400E-01 6.980341E-01 + 1.251500E-01 2.967256E-01 +Br S + 6.047200E-01 1.000000E+00 +Br S + 1.251500E-01 1.000000E+00 +Br S + 0.0455930 1.0000000 +Br P + 8.676500E+03 4.357000E-04 + 2.055900E+03 3.781500E-03 + 6.662300E+02 2.047820E-02 + 2.531000E+02 7.928340E-02 + 1.061200E+02 2.178473E-01 + 4.724200E+01 3.878585E-01 + 2.182500E+01 3.594350E-01 + 9.968400E+00 1.121995E-01 + 4.517100E+00 4.387400E-03 + 1.998200E+00 1.780900E-03 + 7.098800E-01 -4.576000E-04 + 2.814500E-01 2.122000E-04 + 1.020400E-01 -7.340000E-05 +Br P + 8.676500E+03 -1.748000E-04 + 2.055900E+03 -1.526300E-03 + 6.662300E+02 -8.339900E-03 + 2.531000E+02 -3.322030E-02 + 1.061200E+02 -9.541800E-02 + 4.724200E+01 -1.824026E-01 + 2.182500E+01 -1.558308E-01 + 9.968400E+00 1.867899E-01 + 4.517100E+00 5.427733E-01 + 1.998200E+00 3.873309E-01 + 7.098800E-01 4.530690E-02 + 2.814500E-01 -4.378400E-03 + 1.020400E-01 1.811100E-03 +Br P + 8.676500E+03 4.510000E-05 + 2.055900E+03 3.964000E-04 + 6.662300E+02 2.155500E-03 + 2.531000E+02 8.672000E-03 + 1.061200E+02 2.486800E-02 + 4.724200E+01 4.854720E-02 + 2.182500E+01 3.961560E-02 + 9.968400E+00 -6.057490E-02 + 4.517100E+00 -1.871699E-01 + 1.998200E+00 -1.377757E-01 + 7.098800E-01 2.928021E-01 + 2.814500E-01 5.760896E-01 + 1.020400E-01 3.078617E-01 +Br P + 7.098800E-01 1.000000E+00 +Br P + 1.020400E-01 1.000000E+00 +Br P + 0.0351420 1.0000000 +Br D + 4.038300E+02 1.473200E-03 + 1.211700E+02 1.267250E-02 + 4.634500E+01 5.804510E-02 + 1.972100E+01 1.705103E-01 + 8.862400E+00 3.185958E-01 + 3.996200E+00 3.845023E-01 + 1.763600E+00 2.737737E-01 + 7.061900E-01 7.439670E-02 +Br D + 7.061900E-01 1.000000E+00 +Br D + 2.639000E-01 1.000000E+00 +Br D + 0.1047000 1.0000000 +Br F + 5.515000E-01 1.0000000 +Br F + 0.2580000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Kr S + 1.171811E+07 5.600000E-06 + 1.754604E+06 4.380000E-05 + 3.992813E+05 2.305000E-04 + 1.130846E+05 9.733000E-04 + 3.688593E+04 3.533700E-03 + 1.331221E+04 1.141670E-02 + 5.189988E+03 3.313250E-02 + 2.151660E+03 8.544640E-02 + 9.380325E+02 1.869124E-01 + 4.265573E+02 3.149761E-01 + 2.010666E+02 3.343334E-01 + 9.709761E+01 1.608810E-01 + 4.299872E+01 1.784350E-02 + 2.117707E+01 -1.379300E-03 + 1.042675E+01 6.572000E-04 + 4.585008E+00 -3.388000E-04 + 2.117603E+00 1.211000E-04 + 7.070570E-01 -5.890000E-05 + 3.492250E-01 3.660000E-05 + 1.448210E-01 -8.600000E-06 +Kr S + 1.171811E+07 -1.800000E-06 + 1.754604E+06 -1.380000E-05 + 3.992813E+05 -7.260000E-05 + 1.130846E+05 -3.063000E-04 + 3.688593E+04 -1.117700E-03 + 1.331221E+04 -3.627000E-03 + 5.189988E+03 -1.074320E-02 + 2.151660E+03 -2.869920E-02 + 9.380325E+02 -6.866790E-02 + 4.265573E+02 -1.365155E-01 + 2.010666E+02 -2.022458E-01 + 9.709761E+01 -1.090569E-01 + 4.299872E+01 3.318768E-01 + 2.117707E+01 5.948250E-01 + 1.042675E+01 2.424825E-01 + 4.585008E+00 1.722410E-02 + 2.117603E+00 3.685000E-04 + 7.070570E-01 1.104000E-04 + 3.492250E-01 -1.153000E-04 + 1.448210E-01 9.000000E-06 +Kr S + 1.171811E+07 7.000000E-07 + 1.754604E+06 5.500000E-06 + 3.992813E+05 2.920000E-05 + 1.130846E+05 1.228000E-04 + 3.688593E+04 4.491000E-04 + 1.331221E+04 1.455700E-03 + 5.189988E+03 4.331900E-03 + 2.151660E+03 1.159650E-02 + 9.380325E+02 2.815850E-02 + 4.265573E+02 5.703390E-02 + 2.010666E+02 8.913560E-02 + 9.709761E+01 5.084210E-02 + 4.299872E+01 -1.921030E-01 + 2.117707E+01 -5.121040E-01 + 1.042675E+01 -1.857007E-01 + 4.585008E+00 6.654119E-01 + 2.117603E+00 6.023925E-01 + 7.070570E-01 5.217070E-02 + 3.492250E-01 -1.064530E-02 + 1.448210E-01 2.422600E-03 +Kr S + 1.171811E+07 -2.000000E-07 + 1.754604E+06 -1.800000E-06 + 3.992813E+05 -9.300000E-06 + 1.130846E+05 -3.910000E-05 + 3.688593E+04 -1.430000E-04 + 1.331221E+04 -4.639000E-04 + 5.189988E+03 -1.380100E-03 + 2.151660E+03 -3.700100E-03 + 9.380325E+02 -8.992100E-03 + 4.265573E+02 -1.830210E-02 + 2.010666E+02 -2.875590E-02 + 9.709761E+01 -1.673240E-02 + 4.299872E+01 6.524100E-02 + 2.117707E+01 1.834422E-01 + 1.042675E+01 6.921830E-02 + 4.585008E+00 -3.156034E-01 + 2.117603E+00 -5.031501E-01 + 7.070570E-01 2.490072E-01 + 3.492250E-01 7.171571E-01 + 1.448210E-01 2.987456E-01 +Kr S + 7.070570E-01 1.000000E+00 +Kr S + 1.448210E-01 1.000000E+00 +Kr S + 0.0519850 1.0000000 +Kr P + 9.366309E+03 4.231000E-04 + 2.219554E+03 3.674300E-03 + 7.194529E+02 1.993120E-02 + 2.734645E+02 7.742220E-02 + 1.147523E+02 2.140386E-01 + 5.115557E+01 3.848556E-01 + 2.368268E+01 3.626340E-01 + 1.087548E+01 1.170818E-01 + 4.955131E+00 5.121000E-03 + 2.217267E+00 1.753900E-03 + 8.064100E-01 -4.573000E-04 + 3.221540E-01 2.199000E-04 + 1.176190E-01 -6.680000E-05 +Kr P + 9.366309E+03 -1.720000E-04 + 2.219554E+03 -1.502500E-03 + 7.194529E+02 -8.226900E-03 + 2.734645E+02 -3.285660E-02 + 1.147523E+02 -9.501350E-02 + 5.115557E+01 -1.833106E-01 + 2.368268E+01 -1.612161E-01 + 1.087548E+01 1.787644E-01 + 4.955131E+00 5.437885E-01 + 2.217267E+00 3.913387E-01 + 8.064100E-01 4.625700E-02 + 3.221540E-01 -4.780000E-03 + 1.176190E-01 1.392300E-03 +Kr P + 9.366309E+03 4.660000E-05 + 2.219554E+03 4.100000E-04 + 7.194529E+02 2.232800E-03 + 2.734645E+02 9.014400E-03 + 1.147523E+02 2.601150E-02 + 5.115557E+01 5.133400E-02 + 2.368268E+01 4.309290E-02 + 1.087548E+01 -6.150400E-02 + 4.955131E+00 -2.003424E-01 + 2.217267E+00 -1.457364E-01 + 8.064100E-01 3.112161E-01 + 3.221540E-01 5.764581E-01 + 1.176190E-01 2.939391E-01 +Kr P + 8.064100E-01 1.000000E+00 +Kr P + 1.176190E-01 1.000000E+00 +Kr P + 0.0400330 1.0000000 +Kr D + 4.461613E+02 1.404400E-03 + 1.339648E+02 1.217150E-02 + 5.134591E+01 5.639190E-02 + 2.191691E+01 1.676430E-01 + 9.893725E+00 3.177368E-01 + 4.492527E+00 3.872647E-01 + 2.002293E+00 2.728006E-01 + 8.084090E-01 7.120840E-02 +Kr D + 8.084090E-01 1.000000E+00 +Kr D + 3.006000E-01 1.000000E+00 +Kr D + 0.1257000 1.0000000 +Kr F + 6.622000E-01 1.0000000 +Kr F + 0.3280000 1.0000000 +#BASIS SET for ghost atom X: +3s3p3d +X S + 0.0220100E+00 1.000000E+00 +X S + 0.0110050E+00 1.000000E+00 +X S + 0.0055025E+00 1.000000E+00 +X P + 0.0178450E+00 1.000000E+00 +X P + 0.0089225E+00 1.000000E+00 +X P + 0.0446125E-01 1.000000E+00 +X D + 0.0500000E+00 1.000000E+00 +X D + 0.0250000E+00 1.000000E+00 +X D + 0.0125000E+00 1.000000E+00 +END diff --git a/basis/aug-cc-pvtz+3s3p3d_CO2 b/basis/aug-cc-pvtz+3s3p3d_CO2 new file mode 100644 index 0000000..67a9391 --- /dev/null +++ b/basis/aug-cc-pvtz+3s3p3d_CO2 @@ -0,0 +1,4784 @@ +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version 2.1.2+1869.g5f3148a9.dirty +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: aug-cc-pVTZ +# Description: aug-cc-pVTZ +# Role: orbital +# Version: 1 (Data from ccRepo/Grant Hill) +#---------------------------------------------------------------------- + + +BASIS "ao basis" PRINT +#BASIS SET: (8s,3p,2d) -> [4s,3p,2d] +H S + 3.387000E+01 6.068000E-03 + 5.095000E+00 4.530800E-02 + 1.159000E+00 2.028220E-01 + 3.258000E-01 5.039030E-01 + 1.027000E-01 3.834210E-01 +H S + 3.258000E-01 1.000000E+00 +H S + 1.027000E-01 1.000000E+00 +H S + 0.0252600 1.0000000 +H P + 1.407000E+00 1.000000E+00 +H P + 3.880000E-01 1.000000E+00 +H P + 0.1020000 1.0000000 +H D + 1.057000E+00 1.0000000 +H D + 0.2470000 1.0000000 +#BASIS SET: (9s,3p,2d) -> [4s,3p,2d] +He S + 2.340000E+02 2.587000E-03 + 3.516000E+01 1.953300E-02 + 7.989000E+00 9.099800E-02 + 2.212000E+00 2.720500E-01 + 6.669000E-01 4.780650E-01 + 2.089000E-01 3.077370E-01 +He S + 6.669000E-01 1.000000E+00 +He S + 2.089000E-01 1.000000E+00 +He S + 0.0513800 1.0000000 +He P + 3.044000E+00 1.000000E+00 +He P + 7.580000E-01 1.000000E+00 +He P + 0.1993000 1.0000000 +He D + 1.965000E+00 1.0000000 +He D + 0.4592000 1.0000000 +#BASIS SET: (25s,8p,3d,2f) -> [5s,4p,3d,2f] +Li S + 5.988000E+03 1.330000E-04 + 8.989000E+02 1.025000E-03 + 2.059000E+02 5.272000E-03 + 5.924000E+01 2.092900E-02 + 1.987000E+01 6.634000E-02 + 7.406000E+00 1.657750E-01 + 2.930000E+00 3.150380E-01 + 1.189000E+00 3.935230E-01 + 4.798000E-01 1.908700E-01 + 7.509000E-02 5.414000E-03 + 2.832000E-02 -1.328000E-03 +Li S + 5.988000E+03 -2.100000E-05 + 8.989000E+02 -1.610000E-04 + 2.059000E+02 -8.200000E-04 + 5.924000E+01 -3.326000E-03 + 1.987000E+01 -1.051900E-02 + 7.406000E+00 -2.809700E-02 + 2.930000E+00 -5.593600E-02 + 1.189000E+00 -9.923700E-02 + 4.798000E-01 -1.121890E-01 + 7.509000E-02 5.678890E-01 + 2.832000E-02 5.303820E-01 +Li S + 7.509000E-02 1.000000E+00 +Li S + 2.832000E-02 1.000000E+00 +Li S + 7.600000E-03 1.000000E+00 +Li P + 3.266000E+00 8.630000E-03 + 6.511000E-01 4.753800E-02 + 1.696000E-01 2.097720E-01 + 5.578000E-02 5.285220E-01 + 2.050000E-02 3.827440E-01 +Li P + 5.578000E-02 1.000000E+00 +Li P + 2.050000E-02 1.000000E+00 +Li P + 9.100000E-03 1.000000E+00 +Li D + 1.900000E-01 1.000000E+00 +Li D + 7.250000E-02 1.000000E+00 +Li D + 4.280000E-02 1.000000E+00 +Li F + 1.270000E-01 1.0000000 +Li F + 8.120000E-02 1.000000E+00 +#BASIS SET: (25s,8p,3d,2f) -> [5s,4p,3d,2f] +Be S + 6.863000E+03 2.360000E-04 + 1.030000E+03 1.826000E-03 + 2.347000E+02 9.452000E-03 + 6.656000E+01 3.795700E-02 + 2.169000E+01 1.199650E-01 + 7.734000E+00 2.821620E-01 + 2.916000E+00 4.274040E-01 + 1.130000E+00 2.662780E-01 + 2.577000E-01 1.819300E-02 + 1.101000E-01 -7.275000E-03 + 4.409000E-02 1.903000E-03 +Be S + 6.863000E+03 -4.300000E-05 + 1.030000E+03 -3.330000E-04 + 2.347000E+02 -1.736000E-03 + 6.656000E+01 -7.012000E-03 + 2.169000E+01 -2.312600E-02 + 7.734000E+00 -5.813800E-02 + 2.916000E+00 -1.145560E-01 + 1.130000E+00 -1.359080E-01 + 2.577000E-01 2.280260E-01 + 1.101000E-01 5.774410E-01 + 4.409000E-02 3.178730E-01 +Be S + 2.577000E-01 1.000000E+00 +Be S + 4.409000E-02 1.000000E+00 +Be S + 1.470000E-02 1.000000E+00 +Be P + 7.436000E+00 1.073600E-02 + 1.577000E+00 6.285400E-02 + 4.352000E-01 2.481800E-01 + 1.438000E-01 5.236990E-01 + 4.994000E-02 3.534250E-01 +Be P + 1.438000E-01 1.000000E+00 +Be P + 4.994000E-02 1.000000E+00 +Be P + 9.300000E-03 1.000000E+00 +Be D + 3.493000E-01 1.000000E+00 +Be D + 1.724000E-01 1.000000E+00 +Be D + 5.880000E-02 1.000000E+00 +Be F + 3.423000E-01 1.0000000 +Be F + 1.188000E-01 1.000000E+00 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +B S + 5.473000E+03 5.550000E-04 + 8.209000E+02 4.291000E-03 + 1.868000E+02 2.194900E-02 + 5.283000E+01 8.444100E-02 + 1.708000E+01 2.385570E-01 + 5.999000E+00 4.350720E-01 + 2.208000E+00 3.419550E-01 + 5.879000E-01 3.685600E-02 + 2.415000E-01 -9.545000E-03 + 8.610000E-02 2.368000E-03 +B S + 5.473000E+03 -1.120000E-04 + 8.209000E+02 -8.680000E-04 + 1.868000E+02 -4.484000E-03 + 5.283000E+01 -1.768300E-02 + 1.708000E+01 -5.363900E-02 + 5.999000E+00 -1.190050E-01 + 2.208000E+00 -1.658240E-01 + 5.879000E-01 1.201070E-01 + 2.415000E-01 5.959810E-01 + 8.610000E-02 4.110210E-01 +B S + 5.879000E-01 1.000000E+00 +B S + 8.610000E-02 1.000000E+00 +B S + 0.0291400 1.0000000 +B P + 1.205000E+01 1.311800E-02 + 2.613000E+00 7.989600E-02 + 7.475000E-01 2.772750E-01 + 2.385000E-01 5.042700E-01 + 7.698000E-02 3.536800E-01 +B P + 2.385000E-01 1.000000E+00 +B P + 7.698000E-02 1.000000E+00 +B P + 0.0209600 1.0000000 +B D + 6.610000E-01 1.000000E+00 +B D + 1.990000E-01 1.000000E+00 +B D + 0.0604000 1.0000000 +B F + 4.900000E-01 1.0000000 +B F + 0.1630000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +C S + 8.236000E+03 5.310000E-04 + 1.235000E+03 4.108000E-03 + 2.808000E+02 2.108700E-02 + 7.927000E+01 8.185300E-02 + 2.559000E+01 2.348170E-01 + 8.997000E+00 4.344010E-01 + 3.319000E+00 3.461290E-01 + 9.059000E-01 3.937800E-02 + 3.643000E-01 -8.983000E-03 + 1.285000E-01 2.385000E-03 +C S + 8.236000E+03 -1.130000E-04 + 1.235000E+03 -8.780000E-04 + 2.808000E+02 -4.540000E-03 + 7.927000E+01 -1.813300E-02 + 2.559000E+01 -5.576000E-02 + 8.997000E+00 -1.268950E-01 + 3.319000E+00 -1.703520E-01 + 9.059000E-01 1.403820E-01 + 3.643000E-01 5.986840E-01 + 1.285000E-01 3.953890E-01 +C S + 9.059000E-01 1.000000E+00 +C S + 1.285000E-01 1.000000E+00 +C S + 0.0440200 1.0000000 +C P + 1.871000E+01 1.403100E-02 + 4.133000E+00 8.686600E-02 + 1.200000E+00 2.902160E-01 + 3.827000E-01 5.010080E-01 + 1.209000E-01 3.434060E-01 +C P + 3.827000E-01 1.000000E+00 +C P + 1.209000E-01 1.000000E+00 +C P + 0.0356900 1.0000000 +C D + 1.097000E+00 1.000000E+00 +C D + 3.180000E-01 1.000000E+00 +C D + 0.1000000 1.0000000 +C F + 7.610000E-01 1.0000000 +C F + 0.2680000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +N S + 1.142000E+04 5.230000E-04 + 1.712000E+03 4.045000E-03 + 3.893000E+02 2.077500E-02 + 1.100000E+02 8.072700E-02 + 3.557000E+01 2.330740E-01 + 1.254000E+01 4.335010E-01 + 4.644000E+00 3.474720E-01 + 1.293000E+00 4.126200E-02 + 5.118000E-01 -8.508000E-03 + 1.787000E-01 2.384000E-03 +N S + 1.142000E+04 -1.150000E-04 + 1.712000E+03 -8.950000E-04 + 3.893000E+02 -4.624000E-03 + 1.100000E+02 -1.852800E-02 + 3.557000E+01 -5.733900E-02 + 1.254000E+01 -1.320760E-01 + 4.644000E+00 -1.725100E-01 + 1.293000E+00 1.518140E-01 + 5.118000E-01 5.999440E-01 + 1.787000E-01 3.874620E-01 +N S + 1.293000E+00 1.000000E+00 +N S + 1.787000E-01 1.000000E+00 +N S + 0.0576000 1.0000000 +N P + 2.663000E+01 1.467000E-02 + 5.948000E+00 9.176400E-02 + 1.742000E+00 2.986830E-01 + 5.550000E-01 4.984870E-01 + 1.725000E-01 3.370230E-01 +N P + 5.550000E-01 1.000000E+00 +N P + 1.725000E-01 1.000000E+00 +N P + 0.0491000 1.0000000 +N D + 1.654000E+00 1.000000E+00 +N D + 4.690000E-01 1.000000E+00 +N D + 0.1510000 1.0000000 +N F + 1.093000E+00 1.0000000 +N F + 0.3640000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +O S + 1.533000E+04 5.080000E-04 + 2.299000E+03 3.929000E-03 + 5.224000E+02 2.024300E-02 + 1.473000E+02 7.918100E-02 + 4.755000E+01 2.306870E-01 + 1.676000E+01 4.331180E-01 + 6.207000E+00 3.502600E-01 + 1.752000E+00 4.272800E-02 + 6.882000E-01 -8.154000E-03 + 2.384000E-01 2.381000E-03 +O S + 1.533000E+04 -1.150000E-04 + 2.299000E+03 -8.950000E-04 + 5.224000E+02 -4.636000E-03 + 1.473000E+02 -1.872400E-02 + 4.755000E+01 -5.846300E-02 + 1.676000E+01 -1.364630E-01 + 6.207000E+00 -1.757400E-01 + 1.752000E+00 1.609340E-01 + 6.882000E-01 6.034180E-01 + 2.384000E-01 3.787650E-01 +O S + 1.752000E+00 1.000000E+00 +O S + 2.384000E-01 1.000000E+00 +O S + 0.0737600 1.0000000 +O P + 3.446000E+01 1.592800E-02 + 7.749000E+00 9.974000E-02 + 2.280000E+00 3.104920E-01 + 7.156000E-01 4.910260E-01 + 2.140000E-01 3.363370E-01 +O P + 7.156000E-01 1.000000E+00 +O P + 2.140000E-01 1.000000E+00 +O P + 0.0597400 1.0000000 +O D + 2.314000E+00 1.000000E+00 +O D + 6.450000E-01 1.000000E+00 +O D + 0.2140000 1.0000000 +O F + 1.428000E+00 1.0000000 +O F + 0.5000000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +F S + 1.950000E+04 5.070000E-04 + 2.923000E+03 3.923000E-03 + 6.645000E+02 2.020000E-02 + 1.875000E+02 7.901000E-02 + 6.062000E+01 2.304390E-01 + 2.142000E+01 4.328720E-01 + 7.950000E+00 3.499640E-01 + 2.257000E+00 4.323300E-02 + 8.815000E-01 -7.892000E-03 + 3.041000E-01 2.384000E-03 +F S + 1.950000E+04 -1.170000E-04 + 2.923000E+03 -9.120000E-04 + 6.645000E+02 -4.717000E-03 + 1.875000E+02 -1.908600E-02 + 6.062000E+01 -5.965500E-02 + 2.142000E+01 -1.400100E-01 + 7.950000E+00 -1.767820E-01 + 2.257000E+00 1.716250E-01 + 8.815000E-01 6.050430E-01 + 3.041000E-01 3.695120E-01 +F S + 2.257000E+00 1.000000E+00 +F S + 3.041000E-01 1.000000E+00 +F S + 0.0915800 1.0000000 +F P + 4.388000E+01 1.666500E-02 + 9.926000E+00 1.044720E-01 + 2.930000E+00 3.172600E-01 + 9.132000E-01 4.873430E-01 + 2.672000E-01 3.346040E-01 +F P + 9.132000E-01 1.000000E+00 +F P + 2.672000E-01 1.000000E+00 +F P + 0.0736100 1.0000000 +F D + 3.107000E+00 1.000000E+00 +F D + 8.550000E-01 1.000000E+00 +F D + 0.2920000 1.0000000 +F F + 1.917000E+00 1.0000000 +F F + 0.7240000 1.0000000 +#BASIS SET: (23s,8p,3d,2f) -> [5s,4p,3d,2f] +Ne S + 2.435000E+04 5.020000E-04 + 3.650000E+03 3.881000E-03 + 8.296000E+02 1.999700E-02 + 2.340000E+02 7.841800E-02 + 7.561000E+01 2.296760E-01 + 2.673000E+01 4.327220E-01 + 9.927000E+00 3.506420E-01 + 2.836000E+00 4.391100E-02 + 1.102000E+00 -7.645000E-03 + 3.782000E-01 2.375000E-03 +Ne S + 2.435000E+04 -1.180000E-04 + 3.650000E+03 -9.150000E-04 + 8.296000E+02 -4.737000E-03 + 2.340000E+02 -1.923300E-02 + 7.561000E+01 -6.036900E-02 + 2.673000E+01 -1.425080E-01 + 9.927000E+00 -1.777100E-01 + 2.836000E+00 1.773520E-01 + 1.102000E+00 6.058360E-01 + 3.782000E-01 3.651090E-01 +Ne S + 2.836000E+00 1.000000E+00 +Ne S + 3.782000E-01 1.000000E+00 +Ne S + 0.1133000 1.0000000 +Ne P + 5.470000E+01 1.715100E-02 + 1.243000E+01 1.076560E-01 + 3.679000E+00 3.216810E-01 + 1.143000E+00 4.852320E-01 + 3.300000E-01 3.325840E-01 +Ne P + 1.143000E+00 1.000000E+00 +Ne P + 3.300000E-01 1.000000E+00 +Ne P + 0.0917500 1.0000000 +Ne D + 4.014000E+00 1.000000E+00 +Ne D + 1.096000E+00 1.000000E+00 +Ne D + 0.3860000 1.0000000 +Ne F + 2.544000E+00 1.0000000 +Ne F + 1.0840000 1.0000000 +#BASIS SET: (51s,23p,3d,2f) -> [6s,5p,3d,2f] +Na S + 4.230000E+05 1.806180E-05 + 6.334000E+04 1.404300E-04 + 1.441000E+04 7.384380E-04 + 4.077000E+03 3.111820E-03 + 1.328000E+03 1.120810E-02 + 4.786000E+02 3.528280E-02 + 1.862000E+02 9.598970E-02 + 7.692000E+01 2.137350E-01 + 3.332000E+01 3.486880E-01 + 1.500000E+01 3.245660E-01 + 6.869000E+00 1.126330E-01 + 2.683000E+00 7.067970E-03 + 1.109000E+00 5.980100E-04 + 4.540000E-01 2.041300E-04 + 6.015000E-02 -5.308700E-06 + 2.382000E-02 1.826050E-06 +Na S + 4.230000E+05 -4.406530E-06 + 6.334000E+04 -3.434430E-05 + 1.441000E+04 -1.801140E-04 + 4.077000E+03 -7.639000E-04 + 1.328000E+03 -2.752480E-03 + 4.786000E+02 -8.860160E-03 + 1.862000E+02 -2.479390E-02 + 7.692000E+01 -6.059950E-02 + 3.332000E+01 -1.164460E-01 + 1.500000E+01 -1.624370E-01 + 6.869000E+00 -4.388910E-02 + 2.683000E+00 3.379170E-01 + 1.109000E+00 5.613470E-01 + 4.540000E-01 2.452400E-01 + 6.015000E-02 4.067540E-03 + 2.382000E-02 -1.267460E-03 +Na S + 4.230000E+05 6.630190E-07 + 6.334000E+04 5.157690E-06 + 1.441000E+04 2.712500E-05 + 4.077000E+03 1.146350E-04 + 1.328000E+03 4.151180E-04 + 4.786000E+02 1.329780E-03 + 1.862000E+02 3.755950E-03 + 7.692000E+01 9.140250E-03 + 3.332000E+01 1.798590E-02 + 1.500000E+01 2.514770E-02 + 6.869000E+00 7.635220E-03 + 2.683000E+00 -6.145890E-02 + 1.109000E+00 -1.157210E-01 + 4.540000E-01 -1.589060E-01 + 6.015000E-02 6.264060E-01 + 2.382000E-02 4.754020E-01 +Na S + 4.540000E-01 1.000000E+00 +Na S + 2.382000E-02 1.000000E+00 +Na S + 6.700000E-03 1.000000E+00 +Na P + 2.433000E+02 2.243920E-03 + 5.739000E+01 1.739970E-02 + 1.810000E+01 7.741250E-02 + 6.575000E+00 2.191020E-01 + 2.521000E+00 3.785220E-01 + 9.607000E-01 3.949020E-01 + 3.512000E-01 1.604240E-01 + 9.827000E-02 2.333110E-03 + 3.734000E-02 1.995360E-03 + 1.500000E-02 -7.773440E-04 +Na P + 2.433000E+02 -2.224010E-04 + 5.739000E+01 -1.742770E-03 + 1.810000E+01 -7.754560E-03 + 6.575000E+00 -2.251870E-02 + 2.521000E+00 -3.843300E-02 + 9.607000E-01 -4.501770E-02 + 3.512000E-01 -1.921320E-02 + 9.827000E-02 1.826970E-01 + 3.734000E-02 5.578970E-01 + 1.500000E-02 3.730220E-01 +Na P + 3.734000E-02 1.000000E+00 +Na P + 1.500000E-02 1.000000E+00 +Na P + 1.000000E-02 1.000000E+00 +Na D + 1.473000E-01 1.000000E+00 +Na D + 6.230000E-02 1.000000E+00 +Na D + 2.250000E-02 1.000000E+00 +Na F + 1.284000E-01 1.0000000 +Na F + 7.000000E-02 1.000000E+00 +#BASIS SET: (48s,23p,3d,2f) -> [6s,5p,3d,2f] +Mg S + 1.649000E+05 7.299290E-05 + 2.471000E+04 5.666520E-04 + 5.628000E+03 2.962690E-03 + 1.596000E+03 1.229620E-02 + 5.210000E+02 4.273240E-02 + 1.880000E+02 1.230130E-01 + 7.301000E+01 2.748320E-01 + 2.990000E+01 4.018180E-01 + 1.254000E+01 2.646970E-01 + 4.306000E+00 3.326120E-02 + 1.826000E+00 -4.413350E-03 + 7.417000E-01 2.060240E-03 + 1.457000E-01 -8.384700E-04 + 7.612000E-02 7.081950E-04 + 3.310000E-02 -2.006020E-04 +Mg S + 1.649000E+05 -1.842480E-05 + 2.471000E+04 -1.435000E-04 + 5.628000E+03 -7.487100E-04 + 1.596000E+03 -3.144070E-03 + 5.210000E+02 -1.104810E-02 + 1.880000E+02 -3.360580E-02 + 7.301000E+01 -8.259460E-02 + 2.990000E+01 -1.593140E-01 + 1.254000E+01 -1.528880E-01 + 4.306000E+00 1.908490E-01 + 1.826000E+00 5.799640E-01 + 7.417000E-01 3.720290E-01 + 1.457000E-01 2.116910E-02 + 7.612000E-02 -1.193440E-02 + 3.310000E-02 2.773290E-03 +Mg S + 1.649000E+05 3.551760E-06 + 2.471000E+04 2.764200E-05 + 5.628000E+03 1.444040E-04 + 1.596000E+03 6.057440E-04 + 5.210000E+02 2.135270E-03 + 1.880000E+02 6.499340E-03 + 7.301000E+01 1.614460E-02 + 2.990000E+01 3.157660E-02 + 1.254000E+01 3.163740E-02 + 4.306000E+00 -4.391400E-02 + 1.826000E+00 -1.510930E-01 + 7.417000E-01 -2.176680E-01 + 1.457000E-01 2.598070E-01 + 7.612000E-02 5.472450E-01 + 3.310000E-02 3.259100E-01 +Mg S + 1.457000E-01 1.000000E+00 +Mg S + 3.310000E-02 1.000000E+00 +Mg S + 1.200000E-02 1.000000E+00 +Mg P + 3.169000E+02 2.075320E-03 + 7.486000E+01 1.628690E-02 + 2.372000E+01 7.386970E-02 + 8.669000E+00 2.142970E-01 + 3.363000E+00 3.821540E-01 + 1.310000E+00 3.981780E-01 + 4.911000E-01 1.528780E-01 + 2.364000E-01 -4.375400E-03 + 8.733000E-02 6.295820E-03 + 3.237000E-02 -1.567690E-03 +Mg P + 3.169000E+02 -3.297270E-04 + 7.486000E+01 -2.587540E-03 + 2.372000E+01 -1.191200E-02 + 8.669000E+00 -3.502270E-02 + 3.363000E+00 -6.399680E-02 + 1.310000E+00 -7.044360E-02 + 4.911000E-01 -3.758360E-02 + 2.364000E-01 1.770430E-01 + 8.733000E-02 5.667070E-01 + 3.237000E-02 3.961430E-01 +Mg P + 8.733000E-02 1.000000E+00 +Mg P + 3.237000E-02 1.000000E+00 +Mg P + 9.000000E-03 1.000000E+00 +Mg D + 2.998000E-01 1.000000E+00 +Mg D + 1.285000E-01 1.000000E+00 +Mg D + 4.440000E-02 1.000000E+00 +Mg F + 2.417000E-01 1.0000000 +Mg F + 8.650000E-02 1.000000E+00 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Al S + 2.055000E+05 6.788360E-05 + 3.078000E+04 5.271490E-04 + 7.006000E+03 2.762030E-03 + 1.985000E+03 1.147280E-02 + 6.491000E+02 3.981880E-02 + 2.350000E+02 1.150400E-01 + 9.162000E+01 2.608870E-01 + 3.767000E+01 3.963860E-01 + 1.591000E+01 2.845970E-01 + 5.850000E+00 4.445830E-02 + 2.542000E+00 -4.898380E-03 + 1.057000E+00 2.612530E-03 + 2.931000E-01 -1.089150E-03 + 1.455000E-01 7.220680E-04 + 5.650000E-02 -1.784850E-04 +Al S + 2.055000E+05 -1.763770E-05 + 3.078000E+04 -1.371950E-04 + 7.006000E+03 -7.189100E-04 + 1.985000E+03 -3.011460E-03 + 6.491000E+02 -1.060140E-02 + 2.350000E+02 -3.213450E-02 + 9.162000E+01 -8.031560E-02 + 3.767000E+01 -1.567940E-01 + 1.591000E+01 -1.683760E-01 + 5.850000E+00 1.268790E-01 + 2.542000E+00 5.614940E-01 + 1.057000E+00 4.366130E-01 + 2.931000E-01 3.572930E-02 + 1.455000E-01 -1.145630E-02 + 5.650000E-02 2.202010E-03 +Al S + 2.055000E+05 4.073150E-06 + 3.078000E+04 3.165660E-05 + 7.006000E+03 1.661160E-04 + 1.985000E+03 6.949920E-04 + 6.491000E+02 2.455110E-03 + 2.350000E+02 7.445980E-03 + 9.162000E+01 1.882530E-02 + 3.767000E+01 3.727720E-02 + 1.591000E+01 4.194960E-02 + 5.850000E+00 -3.543750E-02 + 2.542000E+00 -1.751320E-01 + 1.057000E+00 -2.762030E-01 + 2.931000E-01 1.087290E-01 + 1.455000E-01 6.528090E-01 + 5.650000E-02 3.945870E-01 +Al S + 2.931000E-01 1.000000E+00 +Al S + 5.650000E-02 1.000000E+00 +Al S + 0.0221000 1.0000000 +Al P + 4.444000E+02 1.627860E-03 + 1.051000E+02 1.306870E-02 + 3.347000E+01 6.123410E-02 + 1.233000E+01 1.878700E-01 + 4.869000E+00 3.604520E-01 + 1.961000E+00 4.084540E-01 + 7.834000E-01 1.886400E-01 + 1.888000E-01 9.765140E-03 + 5.557000E-02 -1.150570E-03 +Al P + 4.444000E+02 -2.863410E-04 + 1.051000E+02 -2.423080E-03 + 3.347000E+01 -1.086580E-02 + 1.233000E+01 -3.643070E-02 + 4.869000E+00 -6.410740E-02 + 1.961000E+00 -9.722390E-02 + 7.834000E-01 1.474370E-02 + 1.888000E-01 5.034480E-01 + 5.557000E-02 5.979840E-01 +Al P + 7.834000E-01 1.000000E+00 +Al P + 5.557000E-02 1.000000E+00 +Al P + 0.0146000 1.0000000 +Al D + 3.330000E-01 1.000000E+00 +Al D + 1.090000E-01 1.000000E+00 +Al D + 0.0356000 1.0000000 +Al F + 2.440000E-01 1.0000000 +Al F + 0.0858000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Si S + 2.549000E+05 6.251010E-05 + 3.819000E+04 4.855530E-04 + 8.690000E+03 2.545160E-03 + 2.462000E+03 1.058660E-02 + 8.048000E+02 3.687870E-02 + 2.913000E+02 1.074790E-01 + 1.136000E+02 2.479360E-01 + 4.675000E+01 3.909270E-01 + 1.982000E+01 3.020260E-01 + 7.708000E+00 5.592360E-02 + 3.340000E+00 -4.024060E-03 + 1.402000E+00 2.580300E-03 + 4.387000E-01 -1.038210E-03 + 2.070000E-01 6.079300E-04 + 7.944000E-02 -1.540220E-04 +Si S + 2.549000E+05 -1.663700E-05 + 3.819000E+04 -1.293100E-04 + 8.690000E+03 -6.788280E-04 + 2.462000E+03 -2.841170E-03 + 8.048000E+02 -1.005510E-02 + 2.913000E+02 -3.057740E-02 + 1.136000E+02 -7.772560E-02 + 4.675000E+01 -1.542360E-01 + 1.982000E+01 -1.803680E-01 + 7.708000E+00 7.982180E-02 + 3.340000E+00 5.474410E-01 + 1.402000E+00 4.801190E-01 + 4.387000E-01 4.748460E-02 + 2.070000E-01 -1.069960E-02 + 7.944000E-02 2.198710E-03 +Si S + 2.549000E+05 4.262570E-06 + 3.819000E+04 3.310620E-05 + 8.690000E+03 1.740150E-04 + 2.462000E+03 7.275740E-04 + 8.048000E+02 2.583330E-03 + 2.913000E+02 7.863540E-03 + 1.136000E+02 2.021550E-02 + 4.675000E+01 4.073200E-02 + 1.982000E+01 4.993580E-02 + 7.708000E+00 -2.493960E-02 + 3.340000E+00 -1.903500E-01 + 1.402000E+00 -3.183500E-01 + 4.387000E-01 9.480360E-02 + 2.070000E-01 6.811800E-01 + 7.944000E-02 3.956720E-01 +Si S + 4.387000E-01 1.000000E+00 +Si S + 7.944000E-02 1.000000E+00 +Si S + 0.0330000 1.0000000 +Si P + 4.815000E+02 1.920450E-03 + 1.139000E+02 1.535520E-02 + 3.623000E+01 7.139910E-02 + 1.334000E+01 2.130520E-01 + 5.252000E+00 3.903540E-01 + 2.120000E+00 3.937210E-01 + 8.561000E-01 1.325650E-01 + 2.528000E-01 3.956300E-03 + 7.889000E-02 3.316240E-04 +Si P + 4.815000E+02 -4.052200E-04 + 1.139000E+02 -3.358960E-03 + 3.623000E+01 -1.528600E-02 + 1.334000E+01 -4.892180E-02 + 5.252000E+00 -8.550080E-02 + 2.120000E+00 -1.121370E-01 + 8.561000E-01 6.182740E-02 + 2.528000E-01 5.519190E-01 + 7.889000E-02 5.234920E-01 +Si P + 8.561000E-01 1.000000E+00 +Si P + 7.889000E-02 1.000000E+00 +Si P + 0.0237000 1.0000000 +Si D + 4.810000E-01 1.000000E+00 +Si D + 1.590000E-01 1.000000E+00 +Si D + 0.0556000 1.0000000 +Si F + 3.360000E-01 1.0000000 +Si F + 0.1250000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +P S + 3.124000E+05 5.769600E-05 + 4.680000E+04 4.482960E-04 + 1.065000E+04 2.349390E-03 + 3.018000E+03 9.782650E-03 + 9.868000E+02 3.414670E-02 + 3.574000E+02 1.002040E-01 + 1.396000E+02 2.343720E-01 + 5.763000E+01 3.824340E-01 + 2.460000E+01 3.180880E-01 + 1.012000E+01 7.077880E-02 + 4.283000E+00 -1.817990E-03 + 1.805000E+00 2.161800E-03 + 6.158000E-01 -8.347420E-04 + 2.782000E-01 4.322970E-04 + 1.055000E-01 -1.142510E-04 +P S + 3.124000E+05 -1.567090E-05 + 4.680000E+04 -1.217240E-04 + 1.065000E+04 -6.396720E-04 + 3.018000E+03 -2.674260E-03 + 9.868000E+02 -9.498310E-03 + 3.574000E+02 -2.893490E-02 + 1.396000E+02 -7.451210E-02 + 5.763000E+01 -1.499380E-01 + 2.460000E+01 -1.894670E-01 + 1.012000E+01 3.632700E-02 + 4.283000E+00 5.288160E-01 + 1.805000E+00 5.191150E-01 + 6.158000E-01 6.055470E-02 + 2.782000E-01 -9.256950E-03 + 1.055000E-01 2.103720E-03 +P S + 3.124000E+05 4.306310E-06 + 4.680000E+04 3.341940E-05 + 1.065000E+04 1.758850E-04 + 3.018000E+03 7.343400E-04 + 9.868000E+02 2.617750E-03 + 3.574000E+02 7.978520E-03 + 1.396000E+02 2.079400E-02 + 5.763000E+01 4.244460E-02 + 2.460000E+01 5.634360E-02 + 1.012000E+01 -1.273580E-02 + 4.283000E+00 -1.964950E-01 + 1.805000E+00 -3.535550E-01 + 6.158000E-01 7.414070E-02 + 2.782000E-01 7.009120E-01 + 1.055000E-01 4.047390E-01 +P S + 6.158000E-01 1.000000E+00 +P S + 1.055000E-01 1.000000E+00 +P S + 0.0409000 1.0000000 +P P + 5.049000E+02 2.337280E-03 + 1.194000E+02 1.854100E-02 + 3.796000E+01 8.496930E-02 + 1.395000E+01 2.446150E-01 + 5.457000E+00 4.227660E-01 + 2.177000E+00 3.684390E-01 + 8.010000E-01 7.727340E-02 + 2.877000E-01 -3.790050E-03 + 9.714000E-02 1.599390E-03 +P P + 5.049000E+02 -5.552360E-04 + 1.194000E+02 -4.459130E-03 + 3.796000E+01 -2.063500E-02 + 1.395000E+01 -6.176940E-02 + 5.457000E+00 -1.089240E-01 + 2.177000E+00 -1.055990E-01 + 8.010000E-01 1.534830E-01 + 2.877000E-01 5.769810E-01 + 9.714000E-02 4.224390E-01 +P P + 8.010000E-01 1.000000E+00 +P P + 9.714000E-02 1.000000E+00 +P P + 0.0307000 1.0000000 +P D + 6.520000E-01 1.000000E+00 +P D + 2.160000E-01 1.000000E+00 +P D + 0.0775000 1.0000000 +P F + 4.520000E-01 1.0000000 +P F + 0.1650000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +S S + 3.741000E+05 5.421400E-05 + 5.605000E+04 4.208550E-04 + 1.276000E+04 2.206980E-03 + 3.615000E+03 9.192580E-03 + 1.183000E+03 3.211230E-02 + 4.288000E+02 9.466830E-02 + 1.678000E+02 2.236300E-01 + 6.947000E+01 3.743930E-01 + 2.984000E+01 3.291080E-01 + 1.272000E+01 8.470380E-02 + 5.244000E+00 4.408510E-04 + 2.219000E+00 1.648270E-03 + 7.767000E-01 -6.223320E-04 + 3.490000E-01 3.013060E-04 + 1.322000E-01 -8.412900E-05 +S S + 3.741000E+05 -1.498370E-05 + 5.605000E+04 -1.161980E-04 + 1.276000E+04 -6.115830E-04 + 3.615000E+03 -2.553700E-03 + 1.183000E+03 -9.087080E-03 + 4.288000E+02 -2.770450E-02 + 1.678000E+02 -7.200200E-02 + 6.947000E+01 -1.464390E-01 + 2.984000E+01 -1.951500E-01 + 1.272000E+01 8.191930E-03 + 5.244000E+00 5.166010E-01 + 2.219000E+00 5.421780E-01 + 7.767000E-01 6.884300E-02 + 3.490000E-01 -9.180720E-03 + 1.322000E-01 2.268320E-03 +S S + 3.741000E+05 4.350660E-06 + 5.605000E+04 3.371400E-05 + 1.276000E+04 1.776740E-04 + 3.615000E+03 7.411160E-04 + 1.183000E+03 2.645910E-03 + 4.288000E+02 8.074870E-03 + 1.678000E+02 2.122760E-02 + 6.947000E+01 4.383230E-02 + 2.984000E+01 6.127160E-02 + 1.272000E+01 -3.615100E-03 + 5.244000E+00 -2.045100E-01 + 2.219000E+00 -3.818710E-01 + 7.767000E-01 8.268440E-02 + 3.490000E-01 7.141470E-01 + 1.322000E-01 3.937910E-01 +S S + 7.767000E-01 1.000000E+00 +S S + 1.322000E-01 1.000000E+00 +S S + 0.0497000 1.0000000 +S P + 5.744000E+02 2.422640E-03 + 1.358000E+02 1.927960E-02 + 4.319000E+01 8.854010E-02 + 1.587000E+01 2.546540E-01 + 6.208000E+00 4.339840E-01 + 2.483000E+00 3.549530E-01 + 8.688000E-01 6.189410E-02 + 3.229000E-01 -5.029770E-03 + 1.098000E-01 2.098130E-03 +S P + 5.744000E+02 -6.201020E-04 + 1.358000E+02 -4.938820E-03 + 4.319000E+01 -2.326470E-02 + 1.587000E+01 -6.851950E-02 + 6.208000E+00 -1.238960E-01 + 2.483000E+00 -9.694990E-02 + 8.688000E-01 2.282150E-01 + 3.229000E-01 5.693940E-01 + 1.098000E-01 3.663020E-01 +S P + 8.688000E-01 1.000000E+00 +S P + 1.098000E-01 1.000000E+00 +S P + 0.0351000 1.0000000 +S D + 8.190000E-01 1.000000E+00 +S D + 2.690000E-01 1.000000E+00 +S D + 0.1010000 1.0000000 +S F + 5.570000E-01 1.0000000 +S F + 0.2180000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Cl S + 4.561000E+05 4.929700E-05 + 6.833000E+04 3.830290E-04 + 1.555000E+04 2.008540E-03 + 4.405000E+03 8.385580E-03 + 1.439000E+03 2.947030E-02 + 5.204000E+02 8.783250E-02 + 2.031000E+02 2.114730E-01 + 8.396000E+01 3.653640E-01 + 3.620000E+01 3.408840E-01 + 1.583000E+01 1.021330E-01 + 6.334000E+00 3.116750E-03 + 2.694000E+00 1.057510E-03 + 9.768000E-01 -3.780000E-04 + 4.313000E-01 1.561360E-04 + 1.625000E-01 -5.141260E-05 +Cl S + 4.561000E+05 -1.383040E-05 + 6.833000E+04 -1.072790E-04 + 1.555000E+04 -5.650830E-04 + 4.405000E+03 -2.361350E-03 + 1.439000E+03 -8.458860E-03 + 5.204000E+02 -2.596380E-02 + 2.031000E+02 -6.863620E-02 + 8.396000E+01 -1.418740E-01 + 3.620000E+01 -1.993190E-01 + 1.583000E+01 -1.956620E-02 + 6.334000E+00 4.997410E-01 + 2.694000E+00 5.637360E-01 + 9.768000E-01 7.903250E-02 + 4.313000E-01 -8.350910E-03 + 1.625000E-01 2.324560E-03 +Cl S + 4.561000E+05 4.185460E-06 + 6.833000E+04 3.243950E-05 + 1.555000E+04 1.711050E-04 + 4.405000E+03 7.141760E-04 + 1.439000E+03 2.567050E-03 + 5.204000E+02 7.885520E-03 + 2.031000E+02 2.108670E-02 + 8.396000E+01 4.422640E-02 + 3.620000E+01 6.516700E-02 + 1.583000E+01 6.030120E-03 + 6.334000E+00 -2.064950E-01 + 2.694000E+00 -4.058710E-01 + 9.768000E-01 7.595580E-02 + 4.313000E-01 7.256610E-01 + 1.625000E-01 3.944230E-01 +Cl S + 9.768000E-01 1.000000E+00 +Cl S + 1.625000E-01 1.000000E+00 +Cl S + 0.0591000 1.0000000 +Cl P + 6.633000E+02 2.404480E-03 + 1.568000E+02 1.921480E-02 + 4.998000E+01 8.850970E-02 + 1.842000E+01 2.560200E-01 + 7.240000E+00 4.369270E-01 + 2.922000E+00 3.503340E-01 + 1.022000E+00 5.854950E-02 + 3.818000E-01 -4.584230E-03 + 1.301000E-01 2.269700E-03 +Cl P + 6.633000E+02 -6.521450E-04 + 1.568000E+02 -5.194450E-03 + 4.998000E+01 -2.469380E-02 + 1.842000E+01 -7.281670E-02 + 7.240000E+00 -1.340300E-01 + 2.922000E+00 -9.477420E-02 + 1.022000E+00 2.622890E-01 + 3.818000E-01 5.646670E-01 + 1.301000E-01 3.412500E-01 +Cl P + 1.022000E+00 1.000000E+00 +Cl P + 1.301000E-01 1.000000E+00 +Cl P + 0.0419000 1.0000000 +Cl D + 1.046000E+00 1.000000E+00 +Cl D + 3.440000E-01 1.000000E+00 +Cl D + 0.1350000 1.0000000 +Cl F + 7.060000E-01 1.0000000 +Cl F + 0.3120000 1.0000000 +#BASIS SET: (48s,21p,3d,2f) -> [6s,5p,3d,2f] +Ar S + 5.450000E+05 4.558280E-05 + 8.164000E+04 3.541080E-04 + 1.858000E+04 1.857970E-03 + 5.261000E+03 7.768510E-03 + 1.717000E+03 2.742320E-02 + 6.199000E+02 8.238360E-02 + 2.416000E+02 2.012300E-01 + 9.979000E+01 3.567810E-01 + 4.315000E+01 3.495630E-01 + 1.914000E+01 1.182660E-01 + 7.488000E+00 5.601900E-03 + 3.205000E+00 4.834730E-04 + 1.196000E+00 -1.480850E-04 + 5.204000E-01 2.920250E-05 + 1.954000E-01 -2.316040E-05 +Ar S + 5.450000E+05 -1.295510E-05 + 8.164000E+04 -1.004280E-04 + 1.858000E+04 -5.295830E-04 + 5.261000E+03 -2.213960E-03 + 1.717000E+03 -7.968450E-03 + 6.199000E+02 -2.458030E-02 + 2.416000E+02 -6.577980E-02 + 9.979000E+01 -1.379420E-01 + 4.315000E+01 -2.016300E-01 + 1.914000E+01 -4.128340E-02 + 7.488000E+00 4.846800E-01 + 3.205000E+00 5.792240E-01 + 1.196000E+00 8.790830E-02 + 5.204000E-01 -7.275530E-03 + 1.954000E-01 2.328840E-03 +Ar S + 5.450000E+05 4.049900E-06 + 8.164000E+04 3.136910E-05 + 1.858000E+04 1.656460E-04 + 5.261000E+03 6.916620E-04 + 1.717000E+03 2.497900E-03 + 6.199000E+02 7.710740E-03 + 2.416000E+02 2.087140E-02 + 9.979000E+01 4.439650E-02 + 4.315000E+01 6.802240E-02 + 1.914000E+01 1.413500E-02 + 7.488000E+00 -2.074890E-01 + 3.205000E+00 -4.250450E-01 + 1.196000E+00 7.048550E-02 + 5.204000E-01 7.336270E-01 + 1.954000E-01 3.960050E-01 +Ar S + 1.196000E+00 1.000000E+00 +Ar S + 1.954000E-01 1.000000E+00 +Ar S + 0.0685000 1.0000000 +Ar P + 7.618000E+02 2.369760E-03 + 1.802000E+02 1.901990E-02 + 5.750000E+01 8.808070E-02 + 2.124000E+01 2.563770E-01 + 8.388000E+00 4.387110E-01 + 3.416000E+00 3.475690E-01 + 1.206000E+00 5.667400E-02 + 4.523000E-01 -5.238820E-03 + 1.545000E-01 1.643760E-03 +Ar P + 7.618000E+02 -6.672110E-04 + 1.802000E+02 -5.327170E-03 + 5.750000E+01 -2.554940E-02 + 2.124000E+01 -7.571970E-02 + 8.388000E+00 -1.411330E-01 + 3.416000E+00 -9.327680E-02 + 1.206000E+00 2.828720E-01 + 4.523000E-01 5.624500E-01 + 1.545000E-01 3.250590E-01 +Ar P + 1.206000E+00 1.000000E+00 +Ar P + 1.545000E-01 1.000000E+00 +Ar P + 0.0487000 1.0000000 +Ar D + 1.254000E+00 1.000000E+00 +Ar D + 4.100000E-01 1.000000E+00 +Ar D + 0.1690000 1.0000000 +Ar F + 8.900000E-01 1.0000000 +Ar F + 0.4060000 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Sc S + 2.715278E+06 8.147221E-06 + 4.065984E+05 6.334788E-05 + 9.253004E+04 3.330384E-04 + 2.620792E+04 1.404055E-03 + 8.549429E+03 5.081725E-03 + 3.085975E+03 1.626926E-02 + 1.203172E+03 4.624577E-02 + 4.984869E+02 1.137223E-01 + 2.167360E+02 2.257636E-01 + 9.787476E+01 3.106700E-01 + 4.520433E+01 2.191906E-01 + 2.021187E+01 7.215879E-02 + 9.574751E+00 1.187030E-01 + 4.540346E+00 1.220532E-01 + 1.995687E+00 2.136795E-02 + 9.422150E-01 -5.357246E-04 + 4.178450E-01 2.435774E-04 + 9.576100E-02 -8.796617E-05 + 5.135100E-02 7.878246E-05 + 2.387800E-02 -1.637155E-05 +Sc S + 2.715278E+06 -4.722109E-06 + 4.065984E+05 -3.671829E-05 + 9.253004E+04 -1.930883E-04 + 2.620792E+04 -8.146870E-04 + 8.549429E+03 -2.955526E-03 + 3.085975E+03 -9.520035E-03 + 1.203172E+03 -2.746858E-02 + 4.984869E+02 -6.991528E-02 + 2.167360E+02 -1.499251E-01 + 9.787476E+01 -2.459153E-01 + 4.520433E+01 -2.401293E-01 + 2.021187E+01 3.567987E-02 + 9.574751E+00 4.915023E-01 + 4.540346E+00 4.911381E-01 + 1.995687E+00 9.120633E-02 + 9.422150E-01 -5.356723E-03 + 4.178450E-01 8.812836E-04 + 9.576100E-02 -7.605536E-04 + 5.135100E-02 6.340116E-04 + 2.387800E-02 -1.556163E-04 +Sc S + 2.715278E+06 9.139905E-07 + 4.065984E+05 7.108513E-06 + 9.253004E+04 3.738126E-05 + 2.620792E+04 1.578828E-04 + 8.549429E+03 5.737686E-04 + 3.085975E+03 1.859244E-03 + 1.203172E+03 5.433182E-03 + 4.984869E+02 1.425387E-02 + 2.167360E+02 3.246144E-02 + 9.787476E+01 6.003454E-02 + 4.520433E+01 6.916105E-02 + 2.021187E+01 -2.113084E-02 + 9.574751E+00 -2.666832E-01 + 4.540346E+00 -4.367591E-01 + 1.995687E+00 6.498243E-02 + 9.422150E-01 7.009599E-01 + 4.178450E-01 4.515562E-01 + 9.576100E-02 3.011910E-02 + 5.135100E-02 -1.329480E-02 + 2.387800E-02 4.633679E-03 +Sc S + 2.715278E+06 -2.201951E-07 + 4.065984E+05 -1.711419E-06 + 9.253004E+04 -9.008469E-06 + 2.620792E+04 -3.799997E-05 + 8.549429E+03 -1.383227E-04 + 3.085975E+03 -4.473692E-04 + 1.203172E+03 -1.310691E-03 + 4.984869E+02 -3.429860E-03 + 2.167360E+02 -7.847579E-03 + 9.787476E+01 -1.447189E-02 + 4.520433E+01 -1.690669E-02 + 2.021187E+01 5.396115E-03 + 9.574751E+00 6.671062E-02 + 4.540346E+00 1.178356E-01 + 1.995687E+00 -2.738134E-02 + 9.422150E-01 -2.260149E-01 + 4.178450E-01 -3.073539E-01 + 9.576100E-02 2.544054E-01 + 5.135100E-02 5.981590E-01 + 2.387800E-02 3.115202E-01 +Sc S + 2.715278E+06 -3.757238E-07 + 4.065984E+05 -2.981907E-06 + 9.253004E+04 -1.522586E-05 + 2.620792E+04 -6.684686E-05 + 8.549429E+03 -2.313129E-04 + 3.085975E+03 -7.959729E-04 + 1.203172E+03 -2.161961E-03 + 4.984869E+02 -6.206459E-03 + 2.167360E+02 -1.261905E-02 + 9.787476E+01 -2.739459E-02 + 4.520433E+01 -2.336516E-02 + 2.021187E+01 -5.734627E-03 + 9.574751E+00 1.536025E-01 + 4.540346E+00 1.447100E-01 + 1.995687E+00 9.359699E-02 + 9.422150E-01 -8.687730E-01 + 4.178450E-01 2.114597E-02 + 9.576100E-02 2.275498E+00 + 5.135100E-02 -1.190770E+00 + 2.387800E-02 -7.674257E-01 +Sc S + 2.715278E+06 -5.962768E-07 + 4.065984E+05 -4.822853E-06 + 9.253004E+04 -2.395005E-05 + 2.620792E+04 -1.090335E-04 + 8.549429E+03 -3.601944E-04 + 3.085975E+03 -1.311233E-03 + 1.203172E+03 -3.322435E-03 + 4.984869E+02 -1.037520E-02 + 2.167360E+02 -1.892174E-02 + 9.787476E+01 -4.755287E-02 + 4.520433E+01 -2.931692E-02 + 2.021187E+01 -3.090088E-02 + 9.574751E+00 3.074597E-01 + 4.540346E+00 1.803100E-01 + 1.995687E+00 2.358178E-01 + 9.422150E-01 -2.388544E+00 + 4.178450E-01 2.329407E+00 + 9.576100E-02 9.918252E-01 + 5.135100E-02 -3.507240E+00 + 2.387800E-02 2.262804E+00 +Sc S + 2.387800E-02 1.000000E+00 +Sc S + 1.110000E-02 1.000000E+00 +Sc P + 1.059219E+04 4.500000E-05 + 2.507533E+03 4.010000E-04 + 8.144571E+02 2.302000E-03 + 3.115195E+02 1.003700E-02 + 1.319617E+02 3.495400E-02 + 5.998718E+01 9.790900E-02 + 2.866250E+01 2.106800E-01 + 1.410851E+01 3.300930E-01 + 7.103706E+00 3.310270E-01 + 3.609200E+00 1.579600E-01 + 1.776070E+00 2.209900E-02 + 8.547600E-01 -1.605000E-03 + 4.022390E-01 -1.326000E-03 + 1.546650E-01 -2.800000E-04 + 6.494500E-02 3.400000E-05 + 2.635900E-02 -1.300000E-05 +Sc P + 1.059219E+04 -1.500000E-05 + 2.507533E+03 -1.310000E-04 + 8.144571E+02 -7.570000E-04 + 3.115195E+02 -3.318000E-03 + 1.319617E+02 -1.170600E-02 + 5.998718E+01 -3.360400E-02 + 2.866250E+01 -7.487900E-02 + 1.410851E+01 -1.225480E-01 + 7.103706E+00 -1.302760E-01 + 3.609200E+00 1.459600E-02 + 1.776070E+00 3.091840E-01 + 8.547600E-01 4.629980E-01 + 4.022390E-01 3.049570E-01 + 1.546650E-01 5.087800E-02 + 6.494500E-02 -4.493000E-03 + 2.635900E-02 1.832000E-03 +Sc P + 1.059219E+04 -4.000000E-06 + 2.507533E+03 -3.200000E-05 + 8.144571E+02 -1.850000E-04 + 3.115195E+02 -8.080000E-04 + 1.319617E+02 -2.870000E-03 + 5.998718E+01 -8.207000E-03 + 2.866250E+01 -1.847300E-02 + 1.410851E+01 -3.010100E-02 + 7.103706E+00 -3.294300E-02 + 3.609200E+00 7.958000E-03 + 1.776070E+00 8.799300E-02 + 8.547600E-01 1.523770E-01 + 4.022390E-01 9.717000E-02 + 1.546650E-01 -2.569380E-01 + 6.494500E-02 -5.878150E-01 + 2.635900E-02 -3.054210E-01 +Sc P + 1.059219E+04 4.000000E-06 + 2.507533E+03 3.900000E-05 + 8.144571E+02 2.210000E-04 + 3.115195E+02 9.840000E-04 + 1.319617E+02 3.423000E-03 + 5.998718E+01 9.993000E-03 + 2.866250E+01 2.191600E-02 + 1.410851E+01 3.700800E-02 + 7.103706E+00 3.779400E-02 + 3.609200E+00 -4.379000E-03 + 1.776070E+00 -1.101640E-01 + 8.547600E-01 -1.610170E-01 + 4.022390E-01 -1.824820E-01 + 1.546650E-01 3.886110E-01 + 6.494500E-02 6.911000E-01 + 2.635900E-02 7.960400E-02 +Sc P + 1.059219E+04 9.000000E-06 + 2.507533E+03 7.400000E-05 + 8.144571E+02 4.790000E-04 + 3.115195E+02 1.869000E-03 + 1.319617E+02 7.424000E-03 + 5.998718E+01 1.876300E-02 + 2.866250E+01 4.871700E-02 + 1.410851E+01 6.544000E-02 + 7.103706E+00 1.079480E-01 + 3.609200E+00 -5.871300E-02 + 1.776070E+00 -1.703060E-01 + 8.547600E-01 -7.549770E-01 + 4.022390E-01 6.201170E-01 + 1.546650E-01 1.167548E+00 + 6.494500E-02 -1.009531E+00 + 2.635900E-02 -1.889910E-01 +Sc P + 2.635900E-02 1.000000E+00 +Sc P + 1.066000E-02 1.000000E+00 +Sc D + 5.051380E+01 4.266000E-03 + 1.474050E+01 2.770800E-02 + 5.195000E+00 1.000010E-01 + 2.028460E+00 2.315810E-01 + 8.040860E-01 3.460330E-01 + 3.076890E-01 3.733740E-01 + 1.113920E-01 2.642880E-01 + 3.735200E-02 6.366700E-02 +Sc D + 5.051380E+01 -4.389000E-03 + 1.474050E+01 -2.836300E-02 + 5.195000E+00 -1.051370E-01 + 2.028460E+00 -2.348540E-01 + 8.040860E-01 -3.246090E-01 + 3.076890E-01 -6.428900E-02 + 1.113920E-01 6.017490E-01 + 3.735200E-02 3.903000E-01 +Sc D + 5.051380E+01 5.859000E-03 + 1.474050E+01 3.732300E-02 + 5.195000E+00 1.419240E-01 + 2.028460E+00 3.068960E-01 + 8.040860E-01 3.081890E-01 + 3.076890E-01 -7.607170E-01 + 1.113920E-01 -2.047750E-01 + 3.735200E-02 7.892710E-01 +Sc D + 3.735200E-02 1.000000E+00 +Sc D + 1.244000E-02 1.000000E+00 +Sc F + 7.267000E-01 1.000000E+00 +Sc F + 1.665000E-01 1.000000E+00 +Sc F + 4.063000E-02 1.000000E+00 +Sc G + 4.187000E-01 1.0000000 +Sc G + 9.473000E-02 1.000000E+00 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Ti S + 3.014643E+06 8.060782E-06 + 4.514329E+05 6.267518E-05 + 1.027338E+05 3.295006E-04 + 2.909817E+04 1.389203E-03 + 9.492330E+03 5.028469E-03 + 3.426346E+03 1.610419E-02 + 1.335896E+03 4.581232E-02 + 5.535026E+02 1.128613E-01 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4.194930E-01 +V D + 7.761150E+01 6.001000E-03 + 2.291590E+01 4.220600E-02 + 8.279540E+00 1.707510E-01 + 3.309930E+00 3.855180E-01 + 1.358630E+00 2.062040E-01 + 5.413500E-01 -7.786690E-01 + 2.023560E-01 -1.147210E-01 + 6.756800E-02 7.270620E-01 +V D + 6.756800E-02 1.000000E+00 +V D + 0.0225600 1.0000000 +V F + 1.774900E+00 1.000000E+00 +V F + 4.125000E-01 1.000000E+00 +V F + 0.1311200 1.0000000 +V G + 1.136800E+00 1.0000000 +V G + 0.3846500 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Cr S + 6.177194E+06 4.128667E-06 + 9.249295E+05 3.210767E-05 + 2.104865E+05 1.688416E-04 + 5.962005E+04 7.128520E-04 + 1.945076E+04 2.589325E-03 + 7.022056E+03 8.377350E-03 + 2.738763E+03 2.441725E-02 + 1.135814E+03 6.365135E-02 + 4.950923E+02 1.427618E-01 + 2.247487E+02 2.541275E-01 + 1.053836E+02 3.009512E-01 + 5.019359E+01 1.766513E-01 + 2.224957E+01 6.936709E-02 + 1.098265E+01 1.179579E-01 + 5.383665E+00 8.916187E-02 + 2.343685E+00 1.103630E-02 + 1.105202E+00 -3.546048E-04 + 4.878480E-01 1.057311E-04 + 8.959900E-02 1.114640E-05 + 3.342300E-02 2.661387E-05 +Cr S + 6.177194E+06 -2.301772E-06 + 9.249295E+05 -1.789536E-05 + 2.104865E+05 -9.416174E-05 + 5.962005E+04 -3.975074E-04 + 1.945076E+04 -1.447025E-03 + 7.022056E+03 -4.694622E-03 + 2.738763E+03 -1.382387E-02 + 1.135814E+03 -3.674643E-02 + 4.950923E+02 -8.647185E-02 + 2.247487E+02 -1.696735E-01 + 1.053836E+02 -2.507089E-01 + 5.019359E+01 -1.961156E-01 + 2.224957E+01 1.457244E-01 + 1.098265E+01 5.466706E-01 + 5.383665E+00 3.979434E-01 + 2.343685E+00 5.277007E-02 + 1.105202E+00 -4.374537E-03 + 4.878480E-01 3.204035E-04 + 8.959900E-02 -5.142077E-05 + 3.342300E-02 1.584134E-04 +Cr S + 6.177194E+06 4.862957E-07 + 9.249295E+05 3.776645E-06 + 2.104865E+05 1.990664E-05 + 5.962005E+04 8.389164E-05 + 1.945076E+04 3.065706E-04 + 7.022056E+03 9.944107E-04 + 2.738763E+03 2.961959E-03 + 1.135814E+03 7.969473E-03 + 4.950923E+02 1.955017E-02 + 2.247487E+02 4.085035E-02 + 1.053836E+02 6.929003E-02 + 5.019359E+01 6.146984E-02 + 2.224957E+01 -6.981302E-02 + 1.098265E+01 -3.517597E-01 + 5.383665E+00 -3.828629E-01 + 2.343685E+00 2.676401E-01 + 1.105202E+00 7.175950E-01 + 4.878480E-01 3.020814E-01 + 8.959900E-02 7.749514E-03 + 3.342300E-02 2.696096E-04 +Cr S + 6.177194E+06 -1.102451E-07 + 9.249295E+05 -8.530233E-07 + 2.104865E+05 -4.520358E-06 + 5.962005E+04 -1.891612E-05 + 1.945076E+04 -6.974344E-05 + 7.022056E+03 -2.237867E-04 + 2.738763E+03 -6.754503E-04 + 1.135814E+03 -1.789346E-03 + 4.950923E+02 -4.477858E-03 + 2.247487E+02 -9.140144E-03 + 1.053836E+02 -1.610562E-02 + 5.019359E+01 -1.334870E-02 + 2.224957E+01 1.426027E-02 + 1.098265E+01 8.931690E-02 + 5.383665E+00 8.885279E-02 + 2.343685E+00 -6.368776E-02 + 1.105202E+00 -2.783262E-01 + 4.878480E-01 -1.830071E-01 + 8.959900E-02 6.790937E-01 + 3.342300E-02 4.672953E-01 +Cr S + 6.177194E+06 2.179893E-07 + 9.249295E+05 1.612940E-06 + 2.104865E+05 9.111842E-06 + 5.962005E+04 3.500645E-05 + 1.945076E+04 1.435315E-04 + 7.022056E+03 4.035896E-04 + 2.738763E+03 1.425177E-03 + 1.135814E+03 3.114009E-03 + 4.950923E+02 9.814449E-03 + 2.247487E+02 1.474698E-02 + 1.053836E+02 3.911512E-02 + 5.019359E+01 9.170888E-03 + 2.224957E+01 1.559878E-02 + 1.098265E+01 -2.816844E-01 + 5.383665E+00 -6.895261E-03 + 2.343685E+00 -1.769781E-01 + 1.105202E+00 1.443061E+00 + 4.878480E-01 -1.029318E+00 + 8.959900E-02 -1.307667E+00 + 3.342300E-02 1.503842E+00 +Cr S + 6.177194E+06 -3.669010E-07 + 9.249295E+05 -2.768353E-06 + 2.104865E+05 -1.521014E-05 + 5.962005E+04 -6.066288E-05 + 1.945076E+04 -2.374959E-04 + 7.022056E+03 -7.077071E-04 + 2.738763E+03 -2.334389E-03 + 1.135814E+03 -5.555062E-03 + 4.950923E+02 -1.585142E-02 + 2.247487E+02 -2.737888E-02 + 1.053836E+02 -6.106975E-02 + 5.019359E+01 -2.887227E-02 + 2.224957E+01 6.813714E-03 + 1.098265E+01 4.327670E-01 + 5.383665E+00 1.968410E-01 + 2.343685E+00 -3.764657E-01 + 1.105202E+00 -2.052473E+00 + 4.878480E-01 2.975741E+00 + 8.959900E-02 -2.211705E+00 + 3.342300E-02 1.370188E+00 +Cr S + 3.342300E-02 1.000000E+00 +Cr S + 0.0124700 1.0000000 +Cr P + 1.445420E+04 4.400000E-05 + 3.421676E+03 3.890000E-04 + 1.111387E+03 2.241000E-03 + 4.251918E+02 9.821000E-03 + 1.802623E+02 3.447100E-02 + 8.206117E+01 9.746000E-02 + 3.929726E+01 2.119850E-01 + 1.941959E+01 3.339900E-01 + 9.828899E+00 3.301370E-01 + 5.016810E+00 1.522270E-01 + 2.487091E+00 2.042500E-02 + 1.198780E+00 -1.360000E-03 + 5.586950E-01 -1.195000E-03 + 2.089240E-01 -1.970000E-04 + 8.460800E-02 2.300000E-05 + 3.325800E-02 -9.000000E-06 +Cr P + 1.445420E+04 -1.500000E-05 + 3.421676E+03 -1.350000E-04 + 1.111387E+03 -7.770000E-04 + 4.251918E+02 -3.427000E-03 + 1.802623E+02 -1.218900E-02 + 8.206117E+01 -3.538800E-02 + 3.929726E+01 -7.991500E-02 + 1.941959E+01 -1.323350E-01 + 9.828899E+00 -1.354010E-01 + 5.016810E+00 3.200800E-02 + 2.487091E+00 3.338490E-01 + 1.198780E+00 4.617730E-01 + 5.586950E-01 2.812900E-01 + 2.089240E-01 4.184300E-02 + 8.460800E-02 -4.002000E-03 + 3.325800E-02 1.521000E-03 +Cr P + 1.445420E+04 4.000000E-06 + 3.421676E+03 3.200000E-05 + 1.111387E+03 1.850000E-04 + 4.251918E+02 8.100000E-04 + 1.802623E+02 2.906000E-03 + 8.206117E+01 8.391000E-03 + 3.929726E+01 1.919300E-02 + 1.941959E+01 3.156400E-02 + 9.828899E+00 3.341700E-02 + 5.016810E+00 -1.290700E-02 + 2.487091E+00 -9.365900E-02 + 1.198780E+00 -1.499770E-01 + 5.586950E-01 -6.723400E-02 + 2.089240E-01 2.707590E-01 + 8.460800E-02 5.758070E-01 + 3.325800E-02 3.011210E-01 +Cr P + 1.445420E+04 4.000000E-06 + 3.421676E+03 4.000000E-05 + 1.111387E+03 2.290000E-04 + 4.251918E+02 1.019000E-03 + 1.802623E+02 3.602000E-03 + 8.206117E+01 1.055000E-02 + 3.929726E+01 2.370200E-02 + 1.941959E+01 3.998800E-02 + 9.828899E+00 4.043700E-02 + 5.016810E+00 -1.207400E-02 + 2.487091E+00 -1.189390E-01 + 1.198780E+00 -1.781000E-01 + 5.586950E-01 -1.238650E-01 + 2.089240E-01 4.297220E-01 + 8.460800E-02 6.507860E-01 + 3.325800E-02 6.417100E-02 +Cr P + 1.445420E+04 1.000000E-05 + 3.421676E+03 7.900000E-05 + 1.111387E+03 5.120000E-04 + 4.251918E+02 2.023000E-03 + 1.802623E+02 8.055000E-03 + 8.206117E+01 2.077200E-02 + 3.929726E+01 5.422400E-02 + 1.941959E+01 7.468500E-02 + 9.828899E+00 1.159890E-01 + 5.016810E+00 -7.658400E-02 + 2.487091E+00 -2.439310E-01 + 1.198780E+00 -6.801810E-01 + 5.586950E-01 7.336640E-01 + 2.089240E-01 9.991200E-01 + 8.460800E-02 -1.017081E+00 + 3.325800E-02 -1.200910E-01 +Cr P + 3.325800E-02 1.000000E+00 +Cr P + 0.0130700 1.0000000 +Cr D + 8.857680E+01 3.621000E-03 + 2.620450E+01 2.576600E-02 + 9.517470E+00 9.755600E-02 + 3.822480E+00 2.363120E-01 + 1.575120E+00 3.582860E-01 + 6.289280E-01 3.685430E-01 + 2.344240E-01 2.354940E-01 + 7.681500E-02 5.315600E-02 +Cr D + 8.857680E+01 -4.122000E-03 + 2.620450E+01 -2.930700E-02 + 9.517470E+00 -1.150620E-01 + 3.822480E+00 -2.730680E-01 + 1.575120E+00 -3.144230E-01 + 6.289280E-01 4.209700E-02 + 2.344240E-01 5.914030E-01 + 7.681500E-02 3.582150E-01 +Cr D + 8.857680E+01 5.954000E-03 + 2.620450E+01 4.253200E-02 + 9.517470E+00 1.745110E-01 + 3.822480E+00 3.939000E-01 + 1.575120E+00 1.492790E-01 + 6.289280E-01 -8.102450E-01 + 2.344240E-01 1.091100E-02 + 7.681500E-02 7.014040E-01 +Cr D + 7.681500E-02 1.000000E+00 +Cr D + 0.0251700 1.0000000 +Cr F + 2.251000E+00 1.000000E+00 +Cr F + 5.315000E-01 1.000000E+00 +Cr F + 0.1763600 1.0000000 +Cr G + 1.445900E+00 1.0000000 +Cr G + 0.5132900 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Mn S + 3.960805E+06 8.242127E-06 + 5.931155E+05 6.408587E-05 + 1.349768E+05 3.369253E-04 + 3.823067E+04 1.420648E-03 + 1.247154E+04 5.143683E-03 + 4.501743E+03 1.648569E-02 + 1.755212E+03 4.698560E-02 + 7.273039E+02 1.162437E-01 + 3.163678E+02 2.335277E-01 + 1.430098E+02 3.292837E-01 + 6.621805E+01 2.440304E-01 + 2.991896E+01 7.219806E-02 + 1.430318E+01 7.687806E-02 + 6.839451E+00 7.852235E-02 + 3.012374E+00 1.294109E-02 + 1.418808E+00 -3.784873E-04 + 6.236240E-01 -2.503203E-05 + 1.340980E-01 -2.421517E-05 + 6.554800E-02 3.462071E-05 + 2.958400E-02 4.261482E-07 +Mn S + 3.960805E+06 -3.936095E-06 + 5.931155E+05 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6.236240E-01 4.092712E-01 + 1.340980E-01 2.221969E-02 + 6.554800E-02 -9.011202E-03 + 2.958400E-02 3.691727E-03 +Mn S + 3.960805E+06 -2.095391E-07 + 5.931155E+05 -1.629439E-06 + 1.349768E+05 -8.570592E-06 + 3.823067E+04 -3.619272E-05 + 1.247154E+04 -1.316146E-04 + 4.501743E+03 -4.266810E-04 + 1.755212E+03 -1.250270E-03 + 7.273039E+02 -3.294665E-03 + 3.163678E+02 -7.581860E-03 + 1.430098E+02 -1.422864E-02 + 6.621805E+01 -1.693796E-02 + 2.991896E+01 4.454298E-03 + 1.430318E+01 6.867042E-02 + 6.839451E+00 1.113335E-01 + 3.012374E+00 -3.900820E-02 + 1.418808E+00 -2.215755E-01 + 6.236240E-01 -2.544359E-01 + 1.340980E-01 2.865866E-01 + 6.554800E-02 5.755741E-01 + 2.958400E-02 2.898778E-01 +Mn S + 3.960805E+06 -4.121231E-07 + 5.931155E+05 -3.282099E-06 + 1.349768E+05 -1.667433E-05 + 3.823067E+04 -7.369999E-05 + 1.247154E+04 -2.529495E-04 + 4.501743E+03 -8.801425E-04 + 1.755212E+03 -2.365482E-03 + 7.273039E+02 -6.926354E-03 + 3.163678E+02 -1.393851E-02 + 1.430098E+02 -3.143840E-02 + 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1.246048E+03 2.149000E-03 + 4.767535E+02 9.445000E-03 + 2.021895E+02 3.329700E-02 + 9.209487E+01 9.475900E-02 + 4.414720E+01 2.081440E-01 + 2.185468E+01 3.318050E-01 + 1.108596E+01 3.331750E-01 + 5.674108E+00 1.576010E-01 + 2.823170E+00 2.144500E-02 + 1.368621E+00 -2.558000E-03 + 6.444310E-01 -2.027000E-03 + 2.483820E-01 -3.600000E-04 + 9.725500E-02 3.400000E-05 + 3.663300E-02 -1.300000E-05 +Mn P + 1.620586E+04 -1.500000E-05 + 3.836274E+03 -1.290000E-04 + 1.246048E+03 -7.480000E-04 + 4.767535E+02 -3.308000E-03 + 2.021895E+02 -1.181100E-02 + 9.209487E+01 -3.453300E-02 + 4.414720E+01 -7.878500E-02 + 2.185468E+01 -1.321830E-01 + 1.108596E+01 -1.371950E-01 + 5.674108E+00 2.707500E-02 + 2.823170E+00 3.288910E-01 + 1.368621E+00 4.572800E-01 + 6.444310E-01 2.889080E-01 + 2.483820E-01 4.743300E-02 + 9.725500E-02 -3.522000E-03 + 3.663300E-02 1.456000E-03 +Mn P + 1.620586E+04 3.000000E-06 + 3.836274E+03 3.000000E-05 + 1.246048E+03 1.720000E-04 + 4.767535E+02 7.620000E-04 + 2.021895E+02 2.726000E-03 + 9.209487E+01 7.976000E-03 + 4.414720E+01 1.828700E-02 + 2.185468E+01 3.077600E-02 + 1.108596E+01 3.237300E-02 + 5.674108E+00 -9.978000E-03 + 2.823170E+00 -9.052900E-02 + 1.368621E+00 -1.380040E-01 + 6.444310E-01 -7.796500E-02 + 2.483820E-01 2.295600E-01 + 9.725500E-02 5.761220E-01 + 3.663300E-02 3.485380E-01 +Mn P + 1.620586E+04 4.000000E-06 + 3.836274E+03 4.000000E-05 + 1.246048E+03 2.260000E-04 + 4.767535E+02 1.013000E-03 + 2.021895E+02 3.575000E-03 + 9.209487E+01 1.061200E-02 + 4.414720E+01 2.390200E-02 + 2.185468E+01 4.127900E-02 + 1.108596E+01 4.147500E-02 + 5.674108E+00 -9.458000E-03 + 2.823170E+00 -1.236950E-01 + 1.368621E+00 -1.743920E-01 + 6.444310E-01 -1.291700E-01 + 2.483820E-01 4.003480E-01 + 9.725500E-02 6.696460E-01 + 3.663300E-02 8.273200E-02 +Mn P + 1.620586E+04 1.000000E-05 + 3.836274E+03 8.100000E-05 + 1.246048E+03 5.120000E-04 + 4.767535E+02 2.071000E-03 + 2.021895E+02 8.111000E-03 + 9.209487E+01 2.155700E-02 + 4.414720E+01 5.531600E-02 + 2.185468E+01 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7.679850E-01 +Mn D + 8.830900E-02 1.000000E+00 +Mn D + 0.0287500 1.0000000 +Mn F + 2.738200E+00 1.000000E+00 +Mn F + 6.543000E-01 1.000000E+00 +Mn F + 0.2226000 1.0000000 +Mn G + 1.733500E+00 1.0000000 +Mn G + 0.6321300 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Fe S + 4.316265E+06 8.048803E-06 + 6.463424E+05 6.258306E-05 + 1.470897E+05 3.290239E-04 + 4.166152E+04 1.387355E-03 + 1.359077E+04 5.023256E-03 + 4.905750E+03 1.610140E-02 + 1.912746E+03 4.590034E-02 + 7.926043E+02 1.136154E-01 + 3.448065E+02 2.283869E-01 + 1.558999E+02 3.221159E-01 + 7.223091E+01 2.383661E-01 + 3.272506E+01 7.404667E-02 + 1.566762E+01 9.214197E-02 + 7.503483E+00 9.339790E-02 + 3.312223E+00 1.573965E-02 + 1.558471E+00 -4.186682E-04 + 6.839140E-01 5.376318E-05 + 1.467570E-01 -3.816654E-05 + 7.058300E-02 4.319603E-05 + 3.144900E-02 -3.401019E-06 +Fe S + 4.316265E+06 -4.155954E-06 + 6.463424E+05 -3.231401E-05 + 1.470897E+05 -1.699525E-04 + 4.166152E+04 -7.171369E-04 + 1.359077E+04 -2.603625E-03 + 4.905750E+03 -8.399109E-03 + 1.912746E+03 -2.434109E-02 + 7.926043E+02 -6.251948E-02 + 3.448065E+02 -1.365929E-01 + 1.558999E+02 -2.312707E-01 + 7.223091E+01 -2.383734E-01 + 3.272506E+01 3.123837E-02 + 1.566762E+01 5.086818E-01 + 7.503483E+00 4.987695E-01 + 3.312223E+00 9.033552E-02 + 1.558471E+00 -6.005337E-03 + 6.839140E-01 2.312454E-04 + 1.467570E-01 -5.643680E-04 + 7.058300E-02 4.992260E-04 + 3.144900E-02 -1.015293E-04 +Fe S + 4.316265E+06 9.532178E-07 + 6.463424E+05 7.414605E-06 + 1.470897E+05 3.898393E-05 + 4.166152E+04 1.647152E-04 + 1.359077E+04 5.985980E-04 + 4.905750E+03 1.942390E-03 + 1.912746E+03 5.687237E-03 + 7.926043E+02 1.501329E-02 + 3.448065E+02 3.452455E-02 + 1.558999E+02 6.495820E-02 + 7.223091E+01 7.716194E-02 + 3.272506E+01 -1.873411E-02 + 1.566762E+01 -3.009185E-01 + 7.503483E+00 -4.554661E-01 + 3.312223E+00 1.286463E-01 + 1.558471E+00 7.183316E-01 + 6.839140E-01 4.051743E-01 + 1.467570E-01 2.168227E-02 + 7.058300E-02 -8.343566E-03 + 3.144900E-02 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9.443100E-02 + 4.840115E+01 2.080770E-01 + 2.398536E+01 3.323330E-01 + 1.218250E+01 3.329870E-01 + 6.242298E+00 1.568430E-01 + 3.110944E+00 2.154900E-02 + 1.509958E+00 -2.095000E-03 + 7.108450E-01 -1.739000E-03 + 2.731900E-01 -3.000000E-04 + 1.042330E-01 2.900000E-05 + 3.829100E-02 -1.100000E-05 +Fe P + 1.774569E+04 -1.500000E-05 + 4.200721E+03 -1.300000E-04 + 1.364429E+03 -7.510000E-04 + 5.220806E+02 -3.329000E-03 + 2.214595E+02 -1.191200E-02 + 1.009096E+02 -3.493300E-02 + 4.840115E+01 -7.998900E-02 + 2.398536E+01 -1.346360E-01 + 1.218250E+01 -1.385980E-01 + 6.242298E+00 3.027800E-02 + 3.110944E+00 3.332160E-01 + 1.509958E+00 4.561530E-01 + 7.108450E-01 2.850510E-01 + 2.731900E-01 4.614400E-02 + 1.042330E-01 -3.249000E-03 + 3.829100E-02 1.357000E-03 +Fe P + 1.774569E+04 3.000000E-06 + 4.200721E+03 2.900000E-05 + 1.364429E+03 1.650000E-04 + 5.220806E+02 7.340000E-04 + 2.214595E+02 2.626000E-03 + 1.009096E+02 7.725000E-03 + 4.840115E+01 1.773300E-02 + 2.398536E+01 3.005500E-02 + 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+ 1.509958E+00 -6.197080E-01 + 7.108450E-01 8.129860E-01 + 2.731900E-01 8.191180E-01 + 1.042330E-01 -9.017050E-01 + 3.829100E-02 -1.359130E-01 +Fe P + 3.829100E-02 1.000000E+00 +Fe P + 0.0140700 1.0000000 +Fe D + 1.133440E+02 3.530000E-03 + 3.364140E+01 2.578400E-02 + 1.233100E+01 9.911900E-02 + 4.994780E+00 2.390730E-01 + 2.072800E+00 3.571990E-01 + 8.307530E-01 3.621880E-01 + 3.091780E-01 2.364610E-01 + 1.001300E-01 6.011800E-02 +Fe D + 1.133440E+02 -3.890000E-03 + 3.364140E+01 -2.844200E-02 + 1.233100E+01 -1.124290E-01 + 4.994780E+00 -2.742570E-01 + 2.072800E+00 -3.155460E-01 + 8.307530E-01 5.710900E-02 + 3.091780E-01 5.636040E-01 + 1.001300E-01 3.846370E-01 +Fe D + 1.133440E+02 5.695000E-03 + 3.364140E+01 4.200100E-02 + 1.233100E+01 1.735400E-01 + 4.994780E+00 4.101570E-01 + 2.072800E+00 1.132520E-01 + 8.307530E-01 -7.696800E-01 + 3.091780E-01 -3.164300E-02 + 1.001300E-01 7.137970E-01 +Fe D + 1.001300E-01 1.000000E+00 +Fe D + 0.0324300 1.0000000 +Fe F + 3.275800E+00 1.000000E+00 +Fe F + 7.920000E-01 1.000000E+00 +Fe F + 0.2749000 1.0000000 +Fe G + 2.089700E+00 1.0000000 +Fe G + 0.7871600 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Co S + 4.675675E+06 7.979026E-06 + 7.001615E+05 6.204071E-05 + 1.593373E+05 3.261735E-04 + 4.513046E+04 1.375360E-03 + 1.472238E+04 4.979997E-03 + 5.314222E+03 1.596434E-02 + 2.072018E+03 4.552086E-02 + 8.586188E+02 1.127385E-01 + 3.735497E+02 2.268262E-01 + 1.689229E+02 3.203074E-01 + 7.829639E+01 2.374021E-01 + 3.552123E+01 7.477686E-02 + 1.704144E+01 9.581872E-02 + 8.173000E+00 9.649911E-02 + 3.610318E+00 1.623362E-02 + 1.697047E+00 -4.535497E-04 + 7.435320E-01 5.113519E-05 + 1.583440E-01 -4.174508E-05 + 7.503600E-02 4.027577E-05 + 3.309100E-02 -5.789067E-06 +Co S + 4.675675E+06 -4.200240E-06 + 7.001615E+05 -3.265831E-05 + 1.593373E+05 -1.717644E-04 + 4.513046E+04 -7.247853E-04 + 1.472238E+04 -2.631462E-03 + 5.314222E+03 -8.489272E-03 + 2.072018E+03 -2.460619E-02 + 8.586188E+02 -6.322059E-02 + 3.735497E+02 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+ 3.393414E+00 2.090200E-02 + 1.648766E+00 -2.024000E-03 + 7.762820E-01 -1.697000E-03 + 2.980030E-01 -2.800000E-04 + 1.136180E-01 2.600000E-05 + 4.162400E-02 -1.000000E-05 +Co P + 1.926778E+04 -1.500000E-05 + 4.560986E+03 -1.310000E-04 + 1.481436E+03 -7.580000E-04 + 5.668671E+02 -3.363000E-03 + 2.404910E+02 -1.205400E-02 + 1.096105E+02 -3.542400E-02 + 5.259491E+01 -8.128700E-02 + 2.608361E+01 -1.369080E-01 + 1.326143E+01 -1.390190E-01 + 6.799778E+00 3.546800E-02 + 3.393414E+00 3.384980E-01 + 1.648766E+00 4.544330E-01 + 7.762820E-01 2.797930E-01 + 2.980030E-01 4.477600E-02 + 1.136180E-01 -3.151000E-03 + 4.162400E-02 1.317000E-03 +Co P + 1.926778E+04 -3.000000E-06 + 4.560986E+03 -2.900000E-05 + 1.481436E+03 -1.670000E-04 + 5.668671E+02 -7.420000E-04 + 2.404910E+02 -2.662000E-03 + 1.096105E+02 -7.841000E-03 + 5.259491E+01 -1.805100E-02 + 2.608361E+01 -3.058000E-02 + 1.326143E+01 -3.131200E-02 + 6.799778E+00 1.131100E-02 + 3.393414E+00 8.999000E-02 + 1.648766E+00 1.307330E-01 + 7.762820E-01 7.180800E-02 + 2.980030E-01 -2.216580E-01 + 1.136180E-01 -5.710250E-01 + 4.162400E-02 -3.637890E-01 +Co P + 1.926778E+04 5.000000E-06 + 4.560986E+03 4.500000E-05 + 1.481436E+03 2.550000E-04 + 5.668671E+02 1.144000E-03 + 2.404910E+02 4.061000E-03 + 1.096105E+02 1.209500E-02 + 5.259491E+01 2.747600E-02 + 2.608361E+01 4.755700E-02 + 1.326143E+01 4.730200E-02 + 6.799778E+00 -1.441800E-02 + 3.393414E+00 -1.500620E-01 + 1.648766E+00 -1.990920E-01 + 7.762820E-01 -7.978300E-02 + 2.980030E-01 4.590350E-01 + 1.136180E-01 6.174950E-01 + 4.162400E-02 6.469000E-02 +Co P + 1.926778E+04 1.100000E-05 + 4.560986E+03 9.200000E-05 + 1.481436E+03 5.630000E-04 + 5.668671E+02 2.354000E-03 + 2.404910E+02 8.976000E-03 + 1.096105E+02 2.481000E-02 + 5.259491E+01 6.158000E-02 + 2.608361E+01 9.477700E-02 + 1.326143E+01 1.266930E-01 + 6.799778E+00 -6.375400E-02 + 3.393414E+00 -4.185660E-01 + 1.648766E+00 -5.678650E-01 + 7.762820E-01 8.754060E-01 + 2.980030E-01 7.182630E-01 + 1.136180E-01 -8.747220E-01 + 4.162400E-02 -1.319270E-01 +Co P + 4.162400E-02 1.000000E+00 +Co P + 0.0152500 1.0000000 +Co D + 1.262640E+02 3.510000E-03 + 3.752260E+01 2.588400E-02 + 1.380210E+01 1.000580E-01 + 5.609270E+00 2.405470E-01 + 2.333690E+00 3.568430E-01 + 9.364150E-01 3.595790E-01 + 3.482370E-01 2.366290E-01 + 1.123530E-01 6.212900E-02 +Co D + 1.262640E+02 -4.067000E-03 + 3.752260E+01 -3.005300E-02 + 1.380210E+01 -1.196200E-01 + 5.609270E+00 -2.915130E-01 + 2.333690E+00 -3.180480E-01 + 9.364150E-01 9.169800E-02 + 3.482370E-01 5.608230E-01 + 1.123530E-01 3.586780E-01 +Co D + 1.262640E+02 5.470000E-03 + 3.752260E+01 4.081300E-02 + 1.380210E+01 1.689780E-01 + 5.609270E+00 4.093590E-01 + 2.333690E+00 8.631600E-02 + 9.364150E-01 -7.690080E-01 + 3.482370E-01 3.355000E-03 + 1.123530E-01 7.184230E-01 +Co D + 1.123530E-01 1.000000E+00 +Co D + 0.0362500 1.0000000 +Co F + 3.813700E+00 1.000000E+00 +Co F + 9.309000E-01 1.000000E+00 +Co F + 0.3271500 1.0000000 +Co G + 2.470900E+00 1.0000000 +Co G + 0.9581400 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Ni S + 5.045991E+06 8.208996E-06 + 7.556142E+05 6.382884E-05 + 1.719568E+05 3.355800E-04 + 4.870479E+04 1.415075E-03 + 1.588841E+04 5.124444E-03 + 5.735123E+03 1.643256E-02 + 2.236137E+03 4.689398E-02 + 9.266468E+02 1.163534E-01 + 4.031743E+02 2.350511E-01 + 1.823476E+02 3.350184E-01 + 8.454885E+01 2.534779E-01 + 3.839634E+01 7.300901E-02 + 1.845859E+01 6.184244E-02 + 8.863548E+00 6.302956E-02 + 3.916227E+00 1.008063E-02 + 1.838870E+00 -2.244528E-04 + 8.043620E-01 -5.932767E-05 + 1.697970E-01 -1.158562E-05 + 7.930600E-02 8.115109E-06 + 3.467700E-02 -1.681699E-06 +Ni S + 5.045991E+06 -3.657849E-06 + 7.556142E+05 -2.844094E-05 + 1.719568E+05 -1.495928E-04 + 4.870479E+04 -6.313009E-04 + 1.588841E+04 -2.293052E-03 + 5.735123E+03 -7.405123E-03 + 2.236137E+03 -2.152032E-02 + 9.266468E+02 -5.560974E-02 + 4.031743E+02 -1.230176E-01 + 1.823476E+02 -2.130104E-01 + 8.454885E+01 -2.265837E-01 + 3.839634E+01 3.546796E-02 + 1.845859E+01 5.181697E-01 + 8.863548E+00 5.025630E-01 + 3.916227E+00 8.955674E-02 + 1.838870E+00 -7.031311E-03 + 8.043620E-01 -4.339167E-04 + 1.697970E-01 -5.831711E-04 + 7.930600E-02 4.228788E-04 + 3.467700E-02 -1.266714E-04 +Ni S + 5.045991E+06 9.594149E-07 + 7.556142E+05 7.462614E-06 + 1.719568E+05 3.923843E-05 + 4.870479E+04 1.657868E-04 + 1.588841E+04 6.025905E-04 + 5.735123E+03 1.955662E-03 + 2.236137E+03 5.730391E-03 + 9.266468E+02 1.514756E-02 + 4.031743E+02 3.493499E-02 + 1.823476E+02 6.598072E-02 + 8.454885E+01 7.893083E-02 + 3.839634E+01 -1.906249E-02 + 1.845859E+01 -3.095921E-01 + 8.863548E+00 -4.558610E-01 + 3.916227E+00 1.482931E-01 + 1.838870E+00 7.134039E-01 + 8.043620E-01 3.976063E-01 + 1.697970E-01 2.295523E-02 + 7.930600E-02 -9.151758E-03 + 3.467700E-02 3.875414E-03 +Ni S + 5.045991E+06 -2.013753E-07 + 7.556142E+05 -1.565832E-06 + 1.719568E+05 -8.237182E-06 + 4.870479E+04 -3.478105E-05 + 1.588841E+04 -1.265265E-04 + 5.735123E+03 -4.102589E-04 + 2.236137E+03 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+ 7.556142E+05 -5.802013E-06 + 1.719568E+05 -2.958547E-05 + 4.870479E+04 -1.301499E-04 + 1.588841E+04 -4.495332E-04 + 5.735123E+03 -1.553314E-03 + 2.236137E+03 -4.219884E-03 + 9.266468E+02 -1.225419E-02 + 4.031743E+02 -2.519707E-02 + 1.823476E+02 -5.621717E-02 + 8.454885E+01 -5.022229E-02 + 3.839634E+01 -1.677412E-02 + 1.845859E+01 3.388021E-01 + 8.863548E+00 3.984975E-01 + 3.916227E+00 -3.032053E-01 + 1.838870E+00 -2.079619E+00 + 8.043620E-01 2.500542E+00 + 1.697970E-01 -2.169002E-01 + 7.930600E-02 -1.709178E+00 + 3.467700E-02 1.469166E+00 +Ni S + 3.467700E-02 1.000000E+00 +Ni S + 0.0151600 1.0000000 +Ni P + 2.102792E+04 4.100000E-05 + 4.977560E+03 3.630000E-04 + 1.616740E+03 2.097000E-03 + 6.186718E+02 9.250000E-03 + 2.625183E+02 3.279600E-02 + 1.196907E+02 9.400400E-02 + 5.746585E+01 2.082800E-01 + 2.852829E+01 3.336540E-01 + 1.452148E+01 3.329040E-01 + 7.453850E+00 1.553720E-01 + 3.723553E+00 2.085900E-02 + 1.809813E+00 -2.440000E-03 + 8.513360E-01 -1.998000E-03 + 3.248140E-01 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2.102792E+04 6.000000E-06 + 4.977560E+03 5.300000E-05 + 1.616740E+03 3.050000E-04 + 6.186718E+02 1.364000E-03 + 2.625183E+02 4.876000E-03 + 1.196907E+02 1.450300E-02 + 5.746585E+01 3.329600E-02 + 2.852829E+01 5.748200E-02 + 1.452148E+01 5.870200E-02 + 7.453850E+00 -1.990400E-02 + 3.723553E+00 -1.946950E-01 + 1.809813E+00 -2.396130E-01 + 8.513360E-01 -2.232000E-03 + 3.248140E-01 5.214350E-01 + 1.195220E-01 5.455400E-01 + 4.236600E-02 4.362200E-02 +Ni P + 2.102792E+04 1.100000E-05 + 4.977560E+03 9.500000E-05 + 1.616740E+03 5.800000E-04 + 6.186718E+02 2.451000E-03 + 2.625183E+02 9.282000E-03 + 1.196907E+02 2.600900E-02 + 5.746585E+01 6.409600E-02 + 2.852829E+01 1.007100E-01 + 1.452148E+01 1.325390E-01 + 7.453850E+00 -6.508900E-02 + 3.723553E+00 -4.897560E-01 + 1.809813E+00 -4.984550E-01 + 8.513360E-01 9.663570E-01 + 3.248140E-01 5.283790E-01 + 1.195220E-01 -8.676760E-01 + 4.236600E-02 -1.044560E-01 +Ni P + 4.236600E-02 1.000000E+00 +Ni P + 0.0150200 1.0000000 +Ni D + 1.402527E+02 3.376000E-03 + 4.172610E+01 2.514100E-02 + 1.539810E+01 9.774600E-02 + 6.277100E+00 2.347090E-01 + 2.618500E+00 3.469450E-01 + 1.052600E+00 3.510680E-01 + 3.916000E-01 2.502550E-01 + 1.262000E-01 1.000820E-01 +Ni D + 1.402527E+02 -3.495000E-03 + 4.172610E+01 -2.601500E-02 + 1.539810E+01 -1.038760E-01 + 6.277100E+00 -2.520700E-01 + 2.618500E+00 -2.945800E-01 + 1.052600E+00 1.152000E-03 + 3.916000E-01 4.385890E-01 + 1.262000E-01 5.436260E-01 +Ni D + 1.402527E+02 5.052000E-03 + 4.172610E+01 3.808700E-02 + 1.539810E+01 1.561130E-01 + 6.277100E+00 3.861560E-01 + 2.618500E+00 1.756050E-01 + 1.052600E+00 -6.268070E-01 + 3.916000E-01 -3.427750E-01 + 1.262000E-01 7.918190E-01 +Ni D + 1.262000E-01 1.000000E+00 +Ni D + 0.0406700 1.0000000 +Ni F + 4.504600E+00 1.000000E+00 +Ni F + 1.128600E+00 1.000000E+00 +Ni F + 0.4083000 1.0000000 +Ni G + 2.977100E+00 1.0000000 +Ni G + 1.2048500 1.0000000 +#BASIS SET: (122s,82p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Cu S + 5.430321E+06 7.801026E-06 + 8.131665E+05 6.065666E-05 + 1.850544E+05 3.188964E-04 + 5.241466E+04 1.344687E-03 + 1.709868E+04 4.869050E-03 + 6.171994E+03 1.561013E-02 + 2.406481E+03 4.452077E-02 + 9.972584E+02 1.103111E-01 + 4.339289E+02 2.220342E-01 + 1.962869E+02 3.133739E-01 + 9.104280E+01 2.315121E-01 + 4.138425E+01 7.640920E-02 + 1.993278E+01 1.103818E-01 + 9.581891E+00 1.094372E-01 + 4.234516E+00 1.836311E-02 + 1.985814E+00 -6.043084E-04 + 8.670830E-01 5.092245E-05 + 1.813390E-01 -5.540730E-05 + 8.365700E-02 3.969482E-05 + 3.626700E-02 -1.269538E-05 +Cu S + 5.430321E+06 -4.404706E-06 + 8.131665E+05 -3.424801E-05 + 1.850544E+05 -1.801238E-04 + 5.241466E+04 -7.600455E-04 + 1.709868E+04 -2.759348E-03 + 6.171994E+03 -8.900970E-03 + 2.406481E+03 -2.579378E-02 + 9.972584E+02 -6.623861E-02 + 4.339289E+02 -1.445927E-01 + 1.962869E+02 -2.440110E-01 + 9.104280E+01 -2.504837E-01 + 4.138425E+01 2.852577E-02 + 1.993278E+01 5.115874E-01 + 9.581891E+00 4.928061E-01 + 4.234516E+00 8.788437E-02 + 1.985814E+00 -5.820281E-03 + 8.670830E-01 2.013508E-04 + 1.813390E-01 -5.182553E-04 + 8.365700E-02 3.731503E-04 + 3.626700E-02 -1.193171E-04 +Cu S + 5.430321E+06 9.704682E-07 + 8.131665E+05 7.549245E-06 + 1.850544E+05 3.968892E-05 + 5.241466E+04 1.677200E-04 + 1.709868E+04 6.095101E-04 + 6.171994E+03 1.978846E-03 + 2.406481E+03 5.798049E-03 + 9.972584E+02 1.534158E-02 + 4.339289E+02 3.540484E-02 + 1.962869E+02 6.702098E-02 + 9.104280E+01 8.026945E-02 + 4.138425E+01 -1.927231E-02 + 1.993278E+01 -3.160129E-01 + 9.581891E+00 -4.573162E-01 + 4.234516E+00 1.550841E-01 + 1.985814E+00 7.202872E-01 + 8.670830E-01 3.885122E-01 + 1.813390E-01 1.924326E-02 + 8.365700E-02 -7.103807E-03 + 3.626700E-02 3.272906E-03 +Cu S + 5.430321E+06 -1.959354E-07 + 8.131665E+05 -1.523472E-06 + 1.850544E+05 -8.014808E-06 + 5.241466E+04 -3.383992E-05 + 1.709868E+04 -1.231191E-04 + 6.171994E+03 -3.992085E-04 + 2.406481E+03 -1.171900E-03 + 9.972584E+02 -3.096141E-03 + 4.339289E+02 -7.171993E-03 + 1.962869E+02 -1.356621E-02 + 9.104280E+01 -1.643989E-02 + 4.138425E+01 4.107628E-03 + 1.993278E+01 6.693964E-02 + 9.581891E+00 1.028221E-01 + 4.234516E+00 -4.422945E-02 + 1.985814E+00 -2.031191E-01 + 8.670830E-01 -2.230022E-01 + 1.813390E-01 2.517975E-01 + 8.365700E-02 5.650091E-01 + 3.626700E-02 3.247243E-01 +Cu S + 5.430321E+06 -3.532229E-07 + 8.131665E+05 -2.798812E-06 + 1.850544E+05 -1.432517E-05 + 5.241466E+04 -6.270946E-05 + 1.709868E+04 -2.179490E-04 + 6.171994E+03 -7.474316E-04 + 2.406481E+03 -2.049271E-03 + 9.972584E+02 -5.885203E-03 + 4.339289E+02 -1.226885E-02 + 1.962869E+02 -2.683147E-02 + 9.104280E+01 -2.479261E-02 + 4.138425E+01 -5.984746E-03 + 1.993278E+01 1.557124E-01 + 9.581891E+00 1.436683E-01 + 4.234516E+00 8.374103E-03 + 1.985814E+00 -7.460711E-01 + 8.670830E-01 1.244367E-01 + 1.813390E-01 1.510110E+00 + 8.365700E-02 -3.477122E-01 + 3.626700E-02 -9.774169E-01 +Cu S + 5.430321E+06 -7.508267E-07 + 8.131665E+05 -5.972018E-06 + 1.850544E+05 -3.039682E-05 + 5.241466E+04 -1.340405E-04 + 1.709868E+04 -4.615778E-04 + 6.171994E+03 -1.601064E-03 + 2.406481E+03 -4.330942E-03 + 9.972584E+02 -1.265434E-02 + 4.339289E+02 -2.586864E-02 + 1.962869E+02 -5.835428E-02 + 9.104280E+01 -5.132322E-02 + 4.138425E+01 -1.908953E-02 + 1.993278E+01 3.586116E-01 + 9.581891E+00 3.885818E-01 + 4.234516E+00 -3.057106E-01 + 1.985814E+00 -2.069896E+00 + 8.670830E-01 2.431774E+00 + 1.813390E-01 -2.121974E-02 + 8.365700E-02 -1.820251E+00 + 3.626700E-02 1.434585E+00 +Cu S + 3.626700E-02 1.000000E+00 +Cu S + 0.0157200 1.0000000 +Cu P + 2.276057E+04 4.000000E-05 + 5.387679E+03 3.610000E-04 + 1.749945E+03 2.083000E-03 + 6.696653E+02 9.197000E-03 + 2.841948E+02 3.266000E-02 + 1.296077E+02 9.379500E-02 + 6.225415E+01 2.082740E-01 + 3.092964E+01 3.339930E-01 + 1.575827E+01 3.324930E-01 + 8.094211E+00 1.547280E-01 + 4.046921E+00 2.127100E-02 + 1.967869E+00 -1.690000E-03 + 9.252950E-01 -1.516000E-03 + 3.529920E-01 -2.420000E-04 + 1.273070E-01 2.300000E-05 + 4.435600E-02 -9.000000E-06 +Cu P + 2.276057E+04 -1.500000E-05 + 5.387679E+03 -1.310000E-04 + 1.749945E+03 -7.550000E-04 + 6.696653E+02 -3.359000E-03 + 2.841948E+02 -1.208100E-02 + 1.296077E+02 -3.570300E-02 + 6.225415E+01 -8.250200E-02 + 3.092964E+01 -1.398900E-01 + 1.575827E+01 -1.407290E-01 + 8.094211E+00 3.876600E-02 + 4.046921E+00 3.426950E-01 + 1.967869E+00 4.523100E-01 + 9.252950E-01 2.770540E-01 + 3.529920E-01 4.388500E-02 + 1.273070E-01 -2.802000E-03 + 4.435600E-02 1.152000E-03 +Cu P + 2.276057E+04 3.000000E-06 + 5.387679E+03 2.500000E-05 + 1.749945E+03 1.470000E-04 + 6.696653E+02 6.560000E-04 + 2.841948E+02 2.351000E-03 + 1.296077E+02 7.004000E-03 + 6.225415E+01 1.613100E-02 + 3.092964E+01 2.777000E-02 + 1.575827E+01 2.756700E-02 + 8.094211E+00 -1.011500E-02 + 4.046921E+00 -8.100900E-02 + 1.967869E+00 -1.104090E-01 + 9.252950E-01 -7.173200E-02 + 3.529920E-01 1.879300E-01 + 1.273070E-01 5.646290E-01 + 4.435600E-02 4.070000E-01 +Cu P + 2.276057E+04 5.000000E-06 + 5.387679E+03 4.900000E-05 + 1.749945E+03 2.780000E-04 + 6.696653E+02 1.253000E-03 + 2.841948E+02 4.447000E-03 + 1.296077E+02 1.337000E-02 + 6.225415E+01 3.046900E-02 + 3.092964E+01 5.344700E-02 + 1.575827E+01 5.263900E-02 + 8.094211E+00 -1.688100E-02 + 4.046921E+00 -1.794480E-01 + 1.967869E+00 -2.095880E-01 + 9.252950E-01 -3.963300E-02 + 3.529920E-01 5.021300E-01 + 1.273070E-01 5.811110E-01 + 4.435600E-02 4.566600E-02 +Cu P + 2.276057E+04 1.100000E-05 + 5.387679E+03 9.600000E-05 + 1.749945E+03 5.900000E-04 + 6.696653E+02 2.484000E-03 + 2.841948E+02 9.463000E-03 + 1.296077E+02 2.645300E-02 + 6.225415E+01 6.568900E-02 + 3.092964E+01 1.027320E-01 + 1.575827E+01 1.370410E-01 + 8.094211E+00 -7.096100E-02 + 4.046921E+00 -5.047080E-01 + 1.967869E+00 -4.780560E-01 + 9.252950E-01 9.428920E-01 + 3.529920E-01 5.446990E-01 + 1.273070E-01 -8.327660E-01 + 4.435600E-02 -1.084160E-01 +Cu P + 4.435600E-02 1.000000E+00 +Cu P + 0.0154500 1.0000000 +Cu D + 1.738970E+02 2.700000E-03 + 5.188690E+01 2.090900E-02 + 1.934190E+01 8.440800E-02 + 7.975720E+00 2.139990E-01 + 3.398230E+00 3.359800E-01 + 1.409320E+00 3.573010E-01 + 5.488580E-01 2.645780E-01 + 1.901990E-01 1.039720E-01 +Cu D + 1.738970E+02 -3.363000E-03 + 5.188690E+01 -2.607900E-02 + 1.934190E+01 -1.082310E-01 + 7.975720E+00 -2.822170E-01 + 3.398230E+00 -3.471900E-01 + 1.409320E+00 2.671100E-02 + 5.488580E-01 4.920470E-01 + 1.901990E-01 4.384220E-01 +Cu D + 1.738970E+02 4.133000E-03 + 5.188690E+01 3.308500E-02 + 1.934190E+01 1.383360E-01 + 7.975720E+00 3.901660E-01 + 3.398230E+00 1.698420E-01 + 1.409320E+00 -6.830180E-01 + 5.488580E-01 -2.657970E-01 + 1.901990E-01 8.380630E-01 +Cu D + 1.901990E-01 1.000000E+00 +Cu D + 0.0659100 1.0000000 +Cu F + 5.082100E+00 1.000000E+00 +Cu F + 1.279700E+00 1.000000E+00 +Cu F + 0.4617200 1.0000000 +Cu G + 3.483500E+00 1.0000000 +Cu G + 1.4597900 1.0000000 +#BASIS SET: (122s,81p,26d,3f,2g) -> [8s,7p,5d,3f,2g] +Zn S + 5.820021E+06 8.549241E-06 + 8.715234E+05 6.647410E-05 + 1.983350E+05 3.494962E-04 + 5.617631E+04 1.473832E-03 + 1.832582E+04 5.338330E-03 + 6.614955E+03 1.712708E-02 + 2.579199E+03 4.894085E-02 + 1.068849E+03 1.217934E-01 + 4.651045E+02 2.476589E-01 + 2.104130E+02 3.582431E-01 + 9.761629E+01 2.798174E-01 + 4.438020E+01 6.857491E-02 + 2.142308E+01 -1.311092E-03 + 1.030891E+01 1.914001E-03 + 4.553645E+00 -8.759220E-04 + 2.132821E+00 3.740096E-04 + 9.296970E-01 -1.401399E-04 + 1.921470E-01 4.757132E-05 + 8.759500E-02 -3.642711E-05 + 3.770200E-02 1.153248E-05 +Zn S + 5.820021E+06 -2.640069E-06 + 8.715234E+05 -2.052720E-05 + 1.983350E+05 -1.079859E-04 + 5.617631E+04 -4.558577E-04 + 1.832582E+04 -1.657758E-03 + 6.614955E+03 -5.368492E-03 + 2.579199E+03 -1.571249E-02 + 1.068849E+03 -4.122558E-02 + 4.651045E+02 -9.406459E-02 + 2.104130E+02 -1.719954E-01 + 9.761629E+01 -1.958523E-01 + 4.438020E+01 4.532907E-02 + 2.142308E+01 5.244442E-01 + 1.030891E+01 5.006142E-01 + 4.553645E+00 8.945527E-02 + 2.132821E+00 -2.146262E-03 + 9.296970E-01 2.112113E-03 + 1.921470E-01 -4.133980E-04 + 8.759500E-02 3.209752E-04 + 3.770200E-02 -1.016140E-04 +Zn S + 5.820021E+06 9.967103E-07 + 8.715234E+05 7.754163E-06 + 1.983350E+05 4.076019E-05 + 5.617631E+04 1.722811E-04 + 1.832582E+04 6.259370E-04 + 6.614955E+03 2.032855E-03 + 2.579199E+03 5.954646E-03 + 1.068849E+03 1.576640E-02 + 4.651045E+02 3.637638E-02 + 2.104130E+02 6.892343E-02 + 9.761629E+01 8.238093E-02 + 4.438020E+01 -2.011360E-02 + 2.142308E+01 -3.252526E-01 + 1.030891E+01 -4.602899E-01 + 4.553645E+00 1.635546E-01 + 2.132821E+00 7.297118E-01 + 9.296970E-01 3.769751E-01 + 1.921470E-01 1.433224E-02 + 8.759500E-02 -6.671210E-03 + 3.770200E-02 1.766214E-03 +Zn S + 5.820021E+06 1.995818E-07 + 8.715234E+05 1.552973E-06 + 1.983350E+05 8.161259E-06 + 5.617631E+04 3.450747E-05 + 1.832582E+04 1.253275E-04 + 6.614955E+03 4.072990E-04 + 2.579199E+03 1.192734E-03 + 1.068849E+03 3.163140E-03 + 4.651045E+02 7.303942E-03 + 2.104130E+02 1.391279E-02 + 9.761629E+01 1.670620E-02 + 4.438020E+01 -4.035586E-03 + 2.142308E+01 -6.968861E-02 + 1.030891E+01 -1.030105E-01 + 4.553645E+00 4.471442E-02 + 2.132821E+00 2.150027E-01 + 9.296970E-01 2.220163E-01 + 1.921470E-01 -3.114776E-01 + 8.759500E-02 -5.693429E-01 + 3.770200E-02 -2.678440E-01 +Zn S + 5.820021E+06 -5.435910E-07 + 8.715234E+05 -4.336894E-06 + 1.983350E+05 -2.197572E-05 + 5.617631E+04 -9.747392E-05 + 1.832582E+04 -3.331615E-04 + 6.614955E+03 -1.166192E-03 + 2.579199E+03 -3.119308E-03 + 1.068849E+03 -9.239504E-03 + 4.651045E+02 -1.855471E-02 + 2.104130E+02 -4.281189E-02 + 9.761629E+01 -3.571095E-02 + 4.438020E+01 -1.638350E-02 + 2.142308E+01 2.644664E-01 + 1.030891E+01 2.086588E-01 + 4.553645E+00 -1.774382E-02 + 2.132821E+00 -1.353873E+00 + 9.296970E-01 8.182926E-01 + 1.921470E-01 1.695036E+00 + 8.759500E-02 -1.388656E+00 + 3.770200E-02 -2.188900E-01 +Zn S + 5.820021E+06 8.040791E-07 + 8.715234E+05 6.282936E-06 + 1.983350E+05 3.281868E-05 + 5.617631E+04 1.398858E-04 + 1.832582E+04 5.029836E-04 + 6.614955E+03 1.655419E-03 + 2.579199E+03 4.778677E-03 + 1.068849E+03 1.292479E-02 + 4.651045E+02 2.925831E-02 + 2.104130E+02 5.791816E-02 + 9.761629E+01 6.640681E-02 + 4.438020E+01 -7.388966E-03 + 2.142308E+01 -3.329989E-01 + 1.030891E+01 -5.917865E-01 + 4.553645E+00 9.011406E-01 + 2.132821E+00 1.585951E+00 + 9.296970E-01 -2.788008E+00 + 1.921470E-01 2.071884E+00 + 8.759500E-02 -6.012025E-01 + 3.770200E-02 -5.937184E-01 +Zn S + 3.770200E-02 1.000000E+00 +Zn S + 0.0162300 1.0000000 +Zn P + 2.441198E+04 -1.500000E-05 + 5.778518E+03 -1.350000E-04 + 1.876862E+03 -7.820000E-04 + 7.182361E+02 -3.478000E-03 + 3.048327E+02 -1.252000E-02 + 1.390453E+02 -3.701600E-02 + 6.680417E+01 -8.555900E-02 + 3.320699E+01 -1.447180E-01 + 1.692816E+01 -1.434420E-01 + 8.696229E+00 4.359500E-02 + 4.350510E+00 3.488880E-01 + 2.116523E+00 4.538650E-01 + 9.953870E-01 2.685940E-01 + 3.781120E-01 3.886800E-02 + 1.345790E-01 -2.492000E-03 + 4.628200E-02 1.014000E-03 +Zn P + 2.441198E+04 3.000000E-06 + 5.778518E+03 2.500000E-05 + 1.876862E+03 1.440000E-04 + 7.182361E+02 6.450000E-04 + 3.048327E+02 2.311000E-03 + 1.390453E+02 6.898000E-03 + 6.680417E+01 1.588200E-02 + 3.320699E+01 2.735000E-02 + 1.692816E+01 2.662100E-02 + 8.696229E+00 -1.085800E-02 + 4.350510E+00 -7.985300E-02 + 2.116523E+00 -1.061270E-01 + 9.953870E-01 -6.888300E-02 + 3.781120E-01 1.843850E-01 + 1.345790E-01 5.617880E-01 + 4.628200E-02 4.144160E-01 +Zn P + 2.441198E+04 5.000000E-06 + 5.778518E+03 4.200000E-05 + 1.876862E+03 2.380000E-04 + 7.182361E+02 1.088000E-03 + 3.048327E+02 3.821000E-03 + 1.390453E+02 1.164400E-02 + 6.680417E+01 2.616700E-02 + 3.320699E+01 4.675000E-02 + 1.692816E+01 4.330900E-02 + 8.696229E+00 -1.342900E-02 + 4.350510E+00 -1.538970E-01 + 2.116523E+00 -1.674130E-01 + 9.953870E-01 -8.499500E-02 + 3.781120E-01 4.508130E-01 + 1.345790E-01 6.408690E-01 + 4.628200E-02 5.417200E-02 +Zn P + 2.441198E+04 1.200000E-05 + 5.778518E+03 9.600000E-05 + 1.876862E+03 5.940000E-04 + 7.182361E+02 2.484000E-03 + 3.048327E+02 9.537000E-03 + 1.390453E+02 2.647900E-02 + 6.680417E+01 6.636600E-02 + 3.320699E+01 1.024580E-01 + 1.692816E+01 1.386830E-01 + 8.696229E+00 -8.014000E-02 + 4.350510E+00 -4.960690E-01 + 2.116523E+00 -4.635100E-01 + 9.953870E-01 8.745310E-01 + 3.781120E-01 6.297900E-01 + 1.345790E-01 -8.116860E-01 + 4.628200E-02 -1.089480E-01 +Zn P + 2.441198E+04 4.100000E-05 + 5.778518E+03 3.610000E-04 + 1.876862E+03 2.088000E-03 + 7.182361E+02 9.221000E-03 + 3.048327E+02 3.277300E-02 + 1.390453E+02 9.417900E-02 + 6.680417E+01 2.091320E-01 + 3.320699E+01 3.345690E-01 + 1.692816E+01 3.303590E-01 + 8.696229E+00 1.523470E-01 + 4.350510E+00 2.298400E-02 + 2.116523E+00 1.607000E-03 + 9.953870E-01 4.680000E-04 + 3.781120E-01 6.600000E-05 + 1.345790E-01 -2.000000E-06 +Zn P + 4.628200E-02 1.000000E+00 +Zn P + 0.0159200 1.0000000 +Zn D + 2.056177E+02 2.342000E-03 + 6.144981E+01 1.860600E-02 + 2.305689E+01 7.710200E-02 + 9.577739E+00 2.020260E-01 + 4.133734E+00 3.294540E-01 + 1.747518E+00 3.609760E-01 + 6.995600E-01 2.716570E-01 + 2.516080E-01 1.049810E-01 +Zn D + 2.056177E+02 3.279000E-03 + 6.144981E+01 2.617600E-02 + 2.305689E+01 1.113670E-01 + 9.577739E+00 3.045810E-01 + 4.133734E+00 3.862990E-01 + 1.747518E+00 -5.837500E-02 + 6.995600E-01 -5.388760E-01 + 2.516080E-01 -3.454730E-01 +Zn D + 2.056177E+02 3.740000E-03 + 6.144981E+01 3.182500E-02 + 2.305689E+01 1.322290E-01 + 9.577739E+00 4.245500E-01 + 4.133734E+00 1.203700E-01 + 1.747518E+00 -7.626610E-01 + 6.995600E-01 -1.128230E-01 + 2.516080E-01 8.096230E-01 +Zn D + 2.516080E-01 1.000000E+00 +Zn D + 0.0904900 1.0000000 +Zn F + 5.792200E+00 1.000000E+00 +Zn F + 1.485100E+00 1.000000E+00 +Zn F + 0.5486100 1.0000000 +Zn G + 4.114400E+00 1.0000000 +Zn G + 1.8293300 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Ga S + 6.558157E+06 8.000000E-06 + 9.820253E+05 6.220000E-05 + 2.234677E+05 3.270000E-04 + 6.328829E+04 1.379400E-03 + 2.064294E+04 4.999300E-03 + 7.450522E+03 1.606050E-02 + 2.905074E+03 4.601240E-02 + 1.204210E+03 1.152224E-01 + 5.243045E+02 2.373921E-01 + 2.374656E+02 3.531989E-01 + 1.105787E+02 2.915500E-01 + 5.137462E+01 8.121290E-02 + 2.444085E+01 7.655000E-04 + 1.176859E+01 1.612400E-03 + 5.342119E+00 -7.530000E-04 + 2.495036E+00 3.134000E-04 + 1.098773E+00 -1.306000E-04 + 2.601800E-01 5.130000E-05 + 1.270790E-01 -3.790000E-05 + 5.440800E-02 1.090000E-05 +Ga S + 6.558157E+06 -2.500000E-06 + 9.820253E+05 -1.930000E-05 + 2.234677E+05 -1.014000E-04 + 6.328829E+04 -4.281000E-04 + 2.064294E+04 -1.558200E-03 + 7.450522E+03 -5.046900E-03 + 2.905074E+03 -1.480560E-02 + 1.204210E+03 -3.894820E-02 + 5.243045E+02 -8.968320E-02 + 2.374656E+02 -1.664076E-01 + 1.105787E+02 -2.004010E-01 + 5.137462E+01 1.149430E-02 + 2.444085E+01 4.958134E-01 + 1.176859E+01 5.295550E-01 + 5.342119E+00 1.110185E-01 + 2.495036E+00 -7.000000E-04 + 1.098773E+00 2.228300E-03 + 2.601800E-01 -5.014000E-04 + 1.270790E-01 3.709000E-04 + 5.440800E-02 -1.070000E-04 +Ga S + 6.558157E+06 9.000000E-07 + 9.820253E+05 7.400000E-06 + 2.234677E+05 3.870000E-05 + 6.328829E+04 1.633000E-04 + 2.064294E+04 5.944000E-04 + 7.450522E+03 1.929200E-03 + 2.905074E+03 5.668900E-03 + 1.204210E+03 1.502820E-02 + 5.243045E+02 3.502220E-02 + 2.374656E+02 6.711350E-02 + 1.105787E+02 8.501560E-02 + 5.137462E+01 -4.721200E-03 + 2.444085E+01 -3.016737E-01 + 1.176859E+01 -4.825489E-01 + 5.342119E+00 8.916950E-02 + 2.495036E+00 7.287830E-01 + 1.098773E+00 4.288542E-01 + 2.601800E-01 2.072490E-02 + 1.270790E-01 -8.712800E-03 + 5.440800E-02 2.036500E-03 +Ga S + 6.558157E+06 2.000000E-07 + 9.820253E+05 1.700000E-06 + 2.234677E+05 9.000000E-06 + 6.328829E+04 3.800000E-05 + 2.064294E+04 1.382000E-04 + 7.450522E+03 4.489000E-04 + 2.905074E+03 1.318800E-03 + 1.204210E+03 3.501600E-03 + 5.243045E+02 8.167300E-03 + 2.374656E+02 1.573380E-02 + 1.105787E+02 2.002840E-02 + 5.137462E+01 -1.013600E-03 + 2.444085E+01 -7.501620E-02 + 1.176859E+01 -1.257980E-01 + 5.342119E+00 3.008570E-02 + 2.495036E+00 2.488169E-01 + 1.098773E+00 2.843706E-01 + 2.601800E-01 -3.110594E-01 + 1.270790E-01 -5.862062E-01 + 5.440800E-02 -2.783824E-01 +Ga S + 1.270790E-01 1.000000E+00 +Ga S + 5.440800E-02 1.000000E+00 +Ga S + 0.0143980 1.0000000 +Ga P + 8.050167E+03 3.169000E-04 + 1.907536E+03 2.764800E-03 + 6.186275E+02 1.512040E-02 + 2.353242E+02 5.995830E-02 + 9.889965E+01 1.733120E-01 + 4.424822E+01 3.410820E-01 + 2.061743E+01 3.896967E-01 + 9.780516E+00 1.839817E-01 + 4.441238E+00 2.188960E-02 + 1.964045E+00 1.160800E-03 + 8.335780E-01 2.735000E-04 + 1.934450E-01 1.260000E-05 + 5.611700E-02 -4.600000E-06 +Ga P + 8.050167E+03 -1.203000E-04 + 1.907536E+03 -1.049200E-03 + 6.186275E+02 -5.810200E-03 + 2.353242E+02 -2.343450E-02 + 9.889965E+01 -7.082700E-02 + 4.424822E+01 -1.465511E-01 + 2.061743E+01 -1.769660E-01 + 9.780516E+00 3.638210E-02 + 4.441238E+00 4.232848E-01 + 1.964045E+00 4.952586E-01 + 8.335780E-01 1.797428E-01 + 1.934450E-01 6.213200E-03 + 5.611700E-02 -7.406000E-04 +Ga P + 8.050167E+03 2.000000E-05 + 1.907536E+03 1.689000E-04 + 6.186275E+02 9.668000E-04 + 2.353242E+02 3.779700E-03 + 9.889965E+01 1.190820E-02 + 4.424822E+01 2.356930E-02 + 2.061743E+01 3.142330E-02 + 9.780516E+00 -1.361880E-02 + 4.441238E+00 -7.340030E-02 + 1.964045E+00 -1.264785E-01 + 8.335780E-01 1.585790E-02 + 1.934450E-01 5.073757E-01 + 5.611700E-02 6.002606E-01 +Ga P + 1.934450E-01 1.000000E+00 +Ga P + 5.611700E-02 1.000000E+00 +Ga P + 0.0193000 1.0000000 +Ga D + 2.441474E+02 2.027000E-03 + 7.306759E+01 1.650880E-02 + 2.759208E+01 7.038230E-02 + 1.154652E+01 1.911430E-01 + 5.048628E+00 3.254092E-01 + 2.178465E+00 3.678199E-01 + 9.002530E-01 2.744685E-01 + 3.373270E-01 9.562320E-02 +Ga D + 3.373270E-01 1.000000E+00 +Ga D + 1.169000E-01 1.000000E+00 +Ga D + 0.0387000 1.0000000 +Ga F + 2.881000E-01 1.0000000 +Ga F + 0.0980000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Ge S + 7.447967E+06 7.400000E-06 + 1.115318E+06 5.740000E-05 + 2.538426E+05 3.019000E-04 + 7.191529E+04 1.273300E-03 + 2.347018E+04 4.612300E-03 + 8.477492E+03 1.482140E-02 + 3.308391E+03 4.255360E-02 + 1.372605E+03 1.073055E-01 + 5.982201E+02 2.245178E-01 + 2.713860E+02 3.453131E-01 + 1.269780E+02 3.045261E-01 + 6.022207E+01 9.906700E-02 + 2.801858E+01 4.131700E-03 + 1.351752E+01 1.034700E-03 + 6.309406E+00 -4.856000E-04 + 2.904534E+00 1.805000E-04 + 1.287556E+00 -9.120000E-05 + 3.365520E-01 3.780000E-05 + 1.677320E-01 -2.660000E-05 + 7.106900E-02 7.200000E-06 +Ge S + 7.447967E+06 -2.300000E-06 + 1.115318E+06 -1.790000E-05 + 2.538426E+05 -9.400000E-05 + 7.191529E+04 -3.964000E-04 + 2.347018E+04 -1.442500E-03 + 8.477492E+03 -4.667500E-03 + 3.308391E+03 -1.371530E-02 + 1.372605E+03 -3.617970E-02 + 5.982201E+02 -8.416790E-02 + 2.713860E+02 -1.588767E-01 + 1.269780E+02 -2.033807E-01 + 6.022207E+01 -2.514100E-02 + 2.801858E+01 4.575152E-01 + 1.351752E+01 5.571939E-01 + 6.309406E+00 1.397055E-01 + 2.904534E+00 2.264500E-03 + 1.287556E+00 2.092700E-03 + 3.365520E-01 -4.739000E-04 + 1.677320E-01 3.281000E-04 + 7.106900E-02 -9.160000E-05 +Ge S + 7.447967E+06 9.000000E-07 + 1.115318E+06 6.900000E-06 + 2.538426E+05 3.620000E-05 + 7.191529E+04 1.528000E-04 + 2.347018E+04 5.563000E-04 + 8.477492E+03 1.801800E-03 + 3.308391E+03 5.308500E-03 + 1.372605E+03 1.408770E-02 + 5.982201E+02 3.320130E-02 + 2.713860E+02 6.446210E-02 + 1.269780E+02 8.695400E-02 + 6.022207E+01 1.187450E-02 + 2.801858E+01 -2.724534E-01 + 1.351752E+01 -5.001452E-01 + 6.309406E+00 1.085540E-02 + 2.904534E+00 7.216469E-01 + 1.287556E+00 4.805213E-01 + 3.365520E-01 2.777380E-02 + 1.677320E-01 -1.022970E-02 + 7.106900E-02 2.244400E-03 +Ge S + 7.447967E+06 -2.000000E-07 + 1.115318E+06 -1.800000E-06 + 2.538426E+05 -9.300000E-06 + 7.191529E+04 -3.920000E-05 + 2.347018E+04 -1.426000E-04 + 8.477492E+03 -4.621000E-04 + 3.308391E+03 -1.361400E-03 + 1.372605E+03 -3.617500E-03 + 5.982201E+02 -8.535900E-03 + 2.713860E+02 -1.665060E-02 + 1.269780E+02 -2.259110E-02 + 6.022207E+01 -3.214700E-03 + 2.801858E+01 7.449980E-02 + 1.351752E+01 1.440333E-01 + 6.309406E+00 -8.081500E-03 + 2.904534E+00 -2.704163E-01 + 1.287556E+00 -3.401607E-01 + 3.365520E-01 2.922084E-01 + 1.677320E-01 6.190657E-01 + 7.106900E-02 2.863276E-01 +Ge S + 3.365520E-01 1.000000E+00 +Ge S + 7.106900E-02 1.000000E+00 +Ge S + 0.0273700 1.0000000 +Ge P + 6.979598E+03 4.569000E-04 + 1.654165E+03 3.956200E-03 + 5.360286E+02 2.131430E-02 + 2.035371E+02 8.187150E-02 + 8.523753E+01 2.223732E-01 + 3.784196E+01 3.905659E-01 + 1.740651E+01 3.560415E-01 + 7.881492E+00 1.070312E-01 + 3.533213E+00 3.694100E-03 + 1.521473E+00 1.921900E-03 + 5.627040E-01 -4.164000E-04 + 1.990930E-01 1.917000E-04 + 6.703100E-02 -6.120000E-05 +Ge P + 6.979598E+03 -1.756000E-04 + 1.654165E+03 -1.530500E-03 + 5.360286E+02 -8.314500E-03 + 2.035371E+02 -3.287180E-02 + 8.523753E+01 -9.316610E-02 + 3.784196E+01 -1.755542E-01 + 1.740651E+01 -1.467912E-01 + 7.881492E+00 1.862934E-01 + 3.533213E+00 5.264862E-01 + 1.521473E+00 3.970859E-01 + 5.627040E-01 5.714750E-02 + 1.990930E-01 -3.347800E-03 + 6.703100E-02 1.273800E-03 +Ge P + 6.979598E+03 3.480000E-05 + 1.654165E+03 3.014000E-04 + 5.360286E+02 1.648700E-03 + 2.035371E+02 6.498200E-03 + 8.523753E+01 1.863830E-02 + 3.784196E+01 3.506130E-02 + 1.740651E+01 2.958920E-02 + 7.881492E+00 -4.724580E-02 + 3.533213E+00 -1.249847E-01 + 1.521473E+00 -1.210801E-01 + 5.627040E-01 1.368669E-01 + 1.990930E-01 5.754730E-01 + 6.703100E-02 4.442689E-01 +Ge P + 5.627040E-01 1.000000E+00 +Ge P + 6.703100E-02 1.000000E+00 +Ge P + 0.0213680 1.0000000 +Ge D + 2.822391E+02 1.827500E-03 + 8.454996E+01 1.515450E-02 + 3.207366E+01 6.604600E-02 + 1.349750E+01 1.839470E-01 + 5.958550E+00 3.227872E-01 + 2.610788E+00 3.729459E-01 + 1.103987E+00 2.751730E-01 + 4.240490E-01 8.852340E-02 +Ge D + 4.240490E-01 1.000000E+00 +Ge D + 1.520000E-01 1.000000E+00 +Ge D + 0.0528000 1.0000000 +Ge F + 3.458000E-01 1.0000000 +Ge F + 0.1323000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +As S + 8.482340E+06 6.800000E-06 + 1.270151E+06 5.280000E-05 + 2.890570E+05 2.774000E-04 + 8.187985E+04 1.170200E-03 + 2.671656E+04 4.242100E-03 + 9.647584E+03 1.365570E-02 + 3.764119E+03 3.933990E-02 + 1.561566E+03 9.992920E-02 + 6.808147E+02 2.121555E-01 + 3.092412E+02 3.363866E-01 + 1.452574E+02 3.155125E-01 + 6.973905E+01 1.181312E-01 + 3.177032E+01 8.007600E-03 + 1.539176E+01 3.293000E-04 + 7.341526E+00 -1.523000E-04 + 3.323716E+00 2.470000E-05 + 1.485867E+00 -3.660000E-05 + 4.210860E-01 1.450000E-05 + 2.115000E-01 -9.400000E-06 + 8.897400E-02 2.600000E-06 +As S + 8.482340E+06 -2.100000E-06 + 1.270151E+06 -1.650000E-05 + 2.890570E+05 -8.660000E-05 + 8.187985E+04 -3.653000E-04 + 2.671656E+04 -1.330900E-03 + 9.647584E+03 -4.309300E-03 + 3.764119E+03 -1.269730E-02 + 1.561566E+03 -3.361600E-02 + 6.808147E+02 -7.894700E-02 + 3.092412E+02 -1.514458E-01 + 1.452574E+02 -2.042014E-01 + 6.973905E+01 -5.573670E-02 + 3.177032E+01 4.187607E-01 + 1.539176E+01 5.758762E-01 + 7.341526E+00 1.696842E-01 + 3.323716E+00 6.066200E-03 + 1.485867E+00 1.760500E-03 + 4.210860E-01 -3.660000E-04 + 2.115000E-01 2.316000E-04 + 8.897400E-02 -6.610000E-05 +As S + 8.482340E+06 8.000000E-07 + 1.270151E+06 6.400000E-06 + 2.890570E+05 3.370000E-05 + 8.187985E+04 1.423000E-04 + 2.671656E+04 5.188000E-04 + 9.647584E+03 1.680200E-03 + 3.764119E+03 4.967700E-03 + 1.561566E+03 1.321150E-02 + 6.808147E+02 3.145660E-02 + 3.092412E+02 6.184460E-02 + 1.452574E+02 8.795660E-02 + 6.973905E+01 2.575480E-02 + 3.177032E+01 -2.455459E-01 + 1.539176E+01 -5.090572E-01 + 7.341526E+00 -5.557490E-02 + 3.323716E+00 7.083796E-01 + 1.485867E+00 5.231027E-01 + 4.210860E-01 3.481760E-02 + 2.115000E-01 -1.111760E-02 + 8.897400E-02 2.363600E-03 +As S + 8.482340E+06 -2.000000E-07 + 1.270151E+06 -1.800000E-06 + 2.890570E+05 -9.300000E-06 + 8.187985E+04 -3.920000E-05 + 2.671656E+04 -1.429000E-04 + 9.647584E+03 -4.629000E-04 + 3.764119E+03 -1.368700E-03 + 1.561566E+03 -3.644000E-03 + 6.808147E+02 -8.688400E-03 + 3.092412E+02 -1.715560E-02 + 1.452574E+02 -2.455140E-02 + 6.973905E+01 -7.352400E-03 + 3.177032E+01 7.200870E-02 + 1.539176E+01 1.576254E-01 + 7.341526E+00 1.420740E-02 + 3.323716E+00 -2.851593E-01 + 1.485867E+00 -3.885347E-01 + 4.210860E-01 2.691061E-01 + 2.115000E-01 6.495337E-01 + 8.897400E-02 2.974047E-01 +As S + 4.210860E-01 1.000000E+00 +As S + 8.897400E-02 1.000000E+00 +As S + 0.0334070 1.0000000 +As P + 7.423861E+03 4.599000E-04 + 1.759517E+03 3.982300E-03 + 5.702292E+02 2.146380E-02 + 2.165800E+02 8.246170E-02 + 9.073425E+01 2.238902E-01 + 4.030879E+01 3.920704E-01 + 1.855550E+01 3.542238E-01 + 8.396543E+00 1.048641E-01 + 3.767367E+00 3.366400E-03 + 1.629701E+00 1.849500E-03 + 5.682630E-01 -4.496000E-04 + 2.225030E-01 2.297000E-04 + 8.040500E-02 -7.190000E-05 +As P + 7.423861E+03 -1.794000E-04 + 1.759517E+03 -1.564100E-03 + 5.702292E+02 -8.499900E-03 + 2.165800E+02 -3.363270E-02 + 9.073425E+01 -9.532280E-02 + 4.030879E+01 -1.793626E-01 + 1.855550E+01 -1.466682E-01 + 8.396543E+00 1.966016E-01 + 3.767367E+00 5.372088E-01 + 1.629701E+00 3.857361E-01 + 5.682630E-01 4.709470E-02 + 2.225030E-01 -5.400600E-03 + 8.040500E-02 1.530500E-03 +As P + 7.423861E+03 3.990000E-05 + 1.759517E+03 3.488000E-04 + 5.702292E+02 1.895300E-03 + 2.165800E+02 7.532500E-03 + 9.073425E+01 2.143150E-02 + 4.030879E+01 4.078070E-02 + 1.855550E+01 3.252490E-02 + 8.396543E+00 -5.488320E-02 + 3.767367E+00 -1.511922E-01 + 1.629701E+00 -1.249011E-01 + 5.682630E-01 2.089154E-01 + 2.225030E-01 5.855293E-01 + 8.040500E-02 3.644660E-01 +As P + 5.682630E-01 1.000000E+00 +As P + 8.040500E-02 1.000000E+00 +As P + 0.0267990 1.0000000 +As D + 3.210196E+02 1.684000E-03 + 9.624931E+01 1.415860E-02 + 3.664496E+01 6.282590E-02 + 1.549396E+01 1.784993E-01 + 6.891138E+00 3.209452E-01 + 3.054831E+00 3.773515E-01 + 1.314241E+00 2.750231E-01 + 5.134300E-01 8.288340E-02 +As D + 5.134300E-01 1.000000E+00 +As D + 1.877000E-01 1.000000E+00 +As D + 0.0700000 1.0000000 +As F + 4.158000E-01 1.0000000 +As F + 0.1690000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Se S + 9.563600E+06 6.300000E-06 + 1.432100E+06 4.890000E-05 + 3.259100E+05 2.574000E-04 + 9.231200E+04 1.086100E-03 + 3.011600E+04 3.939900E-03 + 1.087200E+04 1.270410E-02 + 4.240100E+03 3.671560E-02 + 1.758400E+03 9.386720E-02 + 7.665900E+02 2.017677E-01 + 3.484300E+02 3.280540E-01 + 1.640300E+02 3.238334E-01 + 7.914200E+01 1.352337E-01 + 3.552400E+01 1.170750E-02 + 1.730500E+01 -3.436000E-04 + 8.378400E+00 1.665000E-04 + 3.740500E+00 -1.188000E-04 + 1.689000E+00 2.040000E-05 + 5.092700E-01 -1.170000E-05 + 2.552000E-01 8.300000E-06 + 1.065100E-01 -1.900000E-06 +Se S + 9.563600E+06 -2.000000E-06 + 1.432100E+06 -1.530000E-05 + 3.259100E+05 -8.060000E-05 + 9.231200E+04 -3.400000E-04 + 3.011600E+04 -1.239700E-03 + 1.087200E+04 -4.017700E-03 + 4.240100E+03 -1.186720E-02 + 1.758400E+03 -3.153400E-02 + 7.665900E+02 -7.464390E-02 + 3.484300E+02 -1.452179E-01 + 1.640300E+02 -2.038441E-01 + 7.914200E+01 -7.887110E-02 + 3.552400E+01 3.845825E-01 + 1.730500E+01 5.865270E-01 + 8.378400E+00 1.973591E-01 + 3.740500E+00 1.001020E-02 + 1.689000E+00 1.316000E-03 + 5.092700E-01 -2.101000E-04 + 2.552000E-01 1.109000E-04 + 1.065100E-01 -3.800000E-05 +Se S + 9.563600E+06 8.000000E-07 + 1.432100E+06 6.000000E-06 + 3.259100E+05 3.170000E-05 + 9.231200E+04 1.337000E-04 + 3.011600E+04 4.883000E-04 + 1.087200E+04 1.582100E-03 + 4.240100E+03 4.691900E-03 + 1.758400E+03 1.250980E-02 + 7.665900E+02 3.003810E-02 + 3.484300E+02 5.972710E-02 + 1.640300E+02 8.846960E-02 + 7.914200E+01 3.639200E-02 + 3.552400E+01 -2.235329E-01 + 1.730500E+01 -5.122462E-01 + 8.378400E+00 -1.084224E-01 + 3.740500E+00 6.936372E-01 + 1.689000E+00 5.558711E-01 + 5.092700E-01 4.098060E-02 + 2.552000E-01 -1.138320E-02 + 1.065100E-01 2.425600E-03 +Se S + 9.563600E+06 -2.000000E-07 + 1.432100E+06 -1.800000E-06 + 3.259100E+05 -9.300000E-06 + 9.231200E+04 -3.910000E-05 + 3.011600E+04 -1.428000E-04 + 1.087200E+04 -4.627000E-04 + 4.240100E+03 -1.372200E-03 + 1.758400E+03 -3.662800E-03 + 7.665900E+02 -8.806100E-03 + 3.484300E+02 -1.758670E-02 + 1.640300E+02 -2.620740E-02 + 7.914200E+01 -1.099640E-02 + 3.552400E+01 6.956970E-02 + 1.730500E+01 1.683947E-01 + 8.378400E+00 3.461600E-02 + 3.740500E+00 -2.978702E-01 + 1.689000E+00 -4.322569E-01 + 5.092700E-01 2.631611E-01 + 2.552000E-01 6.757217E-01 + 1.065100E-01 2.956495E-01 +Se S + 5.092700E-01 1.000000E+00 +Se S + 1.065100E-01 1.000000E+00 +Se S + 0.0392010 1.0000000 +Se P + 8.004300E+03 4.505000E-04 + 1.896900E+03 3.904900E-03 + 6.147100E+02 2.109010E-02 + 2.335000E+02 8.129200E-02 + 9.785600E+01 2.217841E-01 + 4.351400E+01 3.907270E-01 + 2.006300E+01 3.559714E-01 + 9.112700E+00 1.073272E-01 + 4.106300E+00 3.698500E-03 + 1.794900E+00 1.803200E-03 + 6.243200E-01 -4.501000E-04 + 2.461500E-01 2.208000E-04 + 8.891700E-02 -7.220000E-05 +Se P + 8.004300E+03 -1.783000E-04 + 1.896900E+03 -1.555400E-03 + 6.147100E+02 -8.472700E-03 + 2.335000E+02 -3.362450E-02 + 9.785600E+01 -9.582670E-02 + 4.351400E+01 -1.813907E-01 + 2.006300E+01 -1.503152E-01 + 9.112700E+00 1.948263E-01 + 4.106300E+00 5.415554E-01 + 1.794900E+00 3.837299E-01 + 6.243200E-01 4.442320E-02 + 2.461500E-01 -5.013200E-03 + 8.891700E-02 1.687900E-03 +Se P + 8.004300E+03 4.300000E-05 + 1.896900E+03 3.770000E-04 + 6.147100E+02 2.046500E-03 + 2.335000E+02 8.189900E-03 + 9.785600E+01 2.333560E-02 + 4.351400E+01 4.498130E-02 + 2.006300E+01 3.574750E-02 + 9.112700E+00 -5.868660E-02 + 4.106300E+00 -1.709573E-01 + 1.794900E+00 -1.293583E-01 + 6.243200E-01 2.647063E-01 + 2.461500E-01 5.778069E-01 + 8.891700E-02 3.275508E-01 +Se P + 6.243200E-01 1.000000E+00 +Se P + 8.891700E-02 1.000000E+00 +Se P + 0.0302510 1.0000000 +Se D + 3.618500E+02 1.565500E-03 + 1.085500E+02 1.332620E-02 + 4.143300E+01 6.015270E-02 + 1.757900E+01 1.740293E-01 + 7.862700E+00 3.195690E-01 + 3.518000E+00 3.812029E-01 + 1.534800E+00 2.746086E-01 + 6.081300E-01 7.825510E-02 +Se D + 6.081300E-01 1.000000E+00 +Se D + 2.220000E-01 1.000000E+00 +Se D + 0.0837000 1.0000000 +Se F + 4.620000E-01 1.0000000 +Se F + 0.1880000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Br S + 1.063900E+07 5.900000E-06 + 1.593400E+06 4.610000E-05 + 3.626100E+05 2.422000E-04 + 1.027000E+05 1.022600E-03 + 3.350100E+04 3.711300E-03 + 1.209300E+04 1.197850E-02 + 4.715900E+03 3.469270E-02 + 1.955600E+03 8.912390E-02 + 8.526100E+02 1.934557E-01 + 3.876700E+02 3.209019E-01 + 1.826800E+02 3.299233E-01 + 8.824500E+01 1.494121E-01 + 3.926300E+01 1.499380E-02 + 1.923400E+01 -9.165000E-04 + 9.405700E+00 4.380000E-04 + 4.160100E+00 -2.398000E-04 + 1.899500E+00 7.360000E-05 + 6.047200E-01 -3.670000E-05 + 3.011400E-01 2.390000E-05 + 1.251500E-01 -5.600000E-06 +Br S + 1.063900E+07 -1.900000E-06 + 1.593400E+06 -1.450000E-05 + 3.626100E+05 -7.610000E-05 + 1.027000E+05 -3.210000E-04 + 3.350100E+04 -1.170900E-03 + 1.209300E+04 -3.796800E-03 + 4.715900E+03 -1.123070E-02 + 1.955600E+03 -2.992770E-02 + 8.526100E+02 -7.127060E-02 + 3.876700E+02 -1.403136E-01 + 1.826800E+02 -2.030763E-01 + 8.824500E+01 -9.609850E-02 + 3.926300E+01 3.558086E-01 + 1.923400E+01 5.921792E-01 + 9.405700E+00 2.215977E-01 + 4.160100E+00 1.376480E-02 + 1.899500E+00 8.395000E-04 + 6.047200E-01 -4.510000E-05 + 3.011400E-01 -8.500000E-06 + 1.251500E-01 -1.240000E-05 +Br S + 1.063900E+07 7.000000E-07 + 1.593400E+06 5.700000E-06 + 3.626100E+05 3.030000E-05 + 1.027000E+05 1.275000E-04 + 3.350100E+04 4.659000E-04 + 1.209300E+04 1.509600E-03 + 4.715900E+03 4.485200E-03 + 1.955600E+03 1.198350E-02 + 8.526100E+02 2.895710E-02 + 3.876700E+02 5.815660E-02 + 1.826800E+02 8.881330E-02 + 8.824500E+01 4.452440E-02 + 3.926300E+01 -2.060387E-01 + 1.923400E+01 -5.127017E-01 + 9.405700E+00 -1.509349E-01 + 4.160100E+00 6.789203E-01 + 1.899500E+00 5.817697E-01 + 6.047200E-01 4.675550E-02 + 3.011400E-01 -1.118250E-02 + 1.251500E-01 2.440200E-03 +Br S + 1.063900E+07 -2.000000E-07 + 1.593400E+06 -1.800000E-06 + 3.626100E+05 -9.300000E-06 + 1.027000E+05 -3.910000E-05 + 3.350100E+04 -1.428000E-04 + 1.209300E+04 -4.628000E-04 + 4.715900E+03 -1.375000E-03 + 1.955600E+03 -3.678400E-03 + 8.526100E+02 -8.898100E-03 + 3.876700E+02 -1.795290E-02 + 1.826800E+02 -2.757320E-02 + 8.824500E+01 -1.409530E-02 + 3.926300E+01 6.725610E-02 + 1.923400E+01 1.766928E-01 + 9.405700E+00 5.288610E-02 + 4.160100E+00 -3.075955E-01 + 1.899500E+00 -4.700658E-01 + 6.047200E-01 2.558761E-01 + 3.011400E-01 6.980341E-01 + 1.251500E-01 2.967256E-01 +Br S + 6.047200E-01 1.000000E+00 +Br S + 1.251500E-01 1.000000E+00 +Br S + 0.0455930 1.0000000 +Br P + 8.676500E+03 4.357000E-04 + 2.055900E+03 3.781500E-03 + 6.662300E+02 2.047820E-02 + 2.531000E+02 7.928340E-02 + 1.061200E+02 2.178473E-01 + 4.724200E+01 3.878585E-01 + 2.182500E+01 3.594350E-01 + 9.968400E+00 1.121995E-01 + 4.517100E+00 4.387400E-03 + 1.998200E+00 1.780900E-03 + 7.098800E-01 -4.576000E-04 + 2.814500E-01 2.122000E-04 + 1.020400E-01 -7.340000E-05 +Br P + 8.676500E+03 -1.748000E-04 + 2.055900E+03 -1.526300E-03 + 6.662300E+02 -8.339900E-03 + 2.531000E+02 -3.322030E-02 + 1.061200E+02 -9.541800E-02 + 4.724200E+01 -1.824026E-01 + 2.182500E+01 -1.558308E-01 + 9.968400E+00 1.867899E-01 + 4.517100E+00 5.427733E-01 + 1.998200E+00 3.873309E-01 + 7.098800E-01 4.530690E-02 + 2.814500E-01 -4.378400E-03 + 1.020400E-01 1.811100E-03 +Br P + 8.676500E+03 4.510000E-05 + 2.055900E+03 3.964000E-04 + 6.662300E+02 2.155500E-03 + 2.531000E+02 8.672000E-03 + 1.061200E+02 2.486800E-02 + 4.724200E+01 4.854720E-02 + 2.182500E+01 3.961560E-02 + 9.968400E+00 -6.057490E-02 + 4.517100E+00 -1.871699E-01 + 1.998200E+00 -1.377757E-01 + 7.098800E-01 2.928021E-01 + 2.814500E-01 5.760896E-01 + 1.020400E-01 3.078617E-01 +Br P + 7.098800E-01 1.000000E+00 +Br P + 1.020400E-01 1.000000E+00 +Br P + 0.0351420 1.0000000 +Br D + 4.038300E+02 1.473200E-03 + 1.211700E+02 1.267250E-02 + 4.634500E+01 5.804510E-02 + 1.972100E+01 1.705103E-01 + 8.862400E+00 3.185958E-01 + 3.996200E+00 3.845023E-01 + 1.763600E+00 2.737737E-01 + 7.061900E-01 7.439670E-02 +Br D + 7.061900E-01 1.000000E+00 +Br D + 2.639000E-01 1.000000E+00 +Br D + 0.1047000 1.0000000 +Br F + 5.515000E-01 1.0000000 +Br F + 0.2580000 1.0000000 +#BASIS SET: (83s,42p,11d,2f) -> [7s,6p,4d,2f] +Kr S + 1.171811E+07 5.600000E-06 + 1.754604E+06 4.380000E-05 + 3.992813E+05 2.305000E-04 + 1.130846E+05 9.733000E-04 + 3.688593E+04 3.533700E-03 + 1.331221E+04 1.141670E-02 + 5.189988E+03 3.313250E-02 + 2.151660E+03 8.544640E-02 + 9.380325E+02 1.869124E-01 + 4.265573E+02 3.149761E-01 + 2.010666E+02 3.343334E-01 + 9.709761E+01 1.608810E-01 + 4.299872E+01 1.784350E-02 + 2.117707E+01 -1.379300E-03 + 1.042675E+01 6.572000E-04 + 4.585008E+00 -3.388000E-04 + 2.117603E+00 1.211000E-04 + 7.070570E-01 -5.890000E-05 + 3.492250E-01 3.660000E-05 + 1.448210E-01 -8.600000E-06 +Kr S + 1.171811E+07 -1.800000E-06 + 1.754604E+06 -1.380000E-05 + 3.992813E+05 -7.260000E-05 + 1.130846E+05 -3.063000E-04 + 3.688593E+04 -1.117700E-03 + 1.331221E+04 -3.627000E-03 + 5.189988E+03 -1.074320E-02 + 2.151660E+03 -2.869920E-02 + 9.380325E+02 -6.866790E-02 + 4.265573E+02 -1.365155E-01 + 2.010666E+02 -2.022458E-01 + 9.709761E+01 -1.090569E-01 + 4.299872E+01 3.318768E-01 + 2.117707E+01 5.948250E-01 + 1.042675E+01 2.424825E-01 + 4.585008E+00 1.722410E-02 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ghost atom X: +3s3p3d +X S + 0.029445E+00 1.000000E+00 +X S + 0.147225E-01 1.000000E+00 +X S + 0.736125E-02 1.000000E+00 +X P + 0.238575E-01 1.000000E+00 +X P + 1.192875E-02 1.000000E+00 +X P + 5.964375E-03 1.000000E+00 +X D + 0.078500E+00 1.000000E+00 +X D + 0.039250E+00 1.000000E+00 +X D + 0.019625E+00 1.000000E+00 +END diff --git a/cap_data/C2H2X b/cap_data/C2H2X new file mode 100644 index 0000000..b2f3887 --- /dev/null +++ b/cap_data/C2H2X @@ -0,0 +1,2 @@ +onset_x onset_y onset_z eta_opt +3.2 3.2 3.2 0.0015 diff --git a/cap_data/C2H4X b/cap_data/C2H4X new file mode 100644 index 0000000..172a994 --- /dev/null +++ b/cap_data/C2H4X @@ -0,0 +1,2 @@ +onset_x onset_y onset_z eta_opt +7.1 4.65 3.40 0.0015 diff --git a/cap_data/C4H6X b/cap_data/C4H6X new file mode 100644 index 0000000..344a4bf --- /dev/null +++ b/cap_data/C4H6X @@ -0,0 +1,2 @@ +onset_x onset_y onset_z eta_opt +16.20 7.25 4.65 0.0015 diff --git a/cap_data/CH2OX b/cap_data/CH2OX new file mode 100644 index 0000000..b350bcf --- /dev/null +++ b/cap_data/CH2OX @@ -0,0 +1,2 @@ +onset_x onset_y onset_z eta_opt +3.85 2.95 6.10 0.0015 diff --git a/cap_data/CO2X b/cap_data/CO2X new file mode 100644 index 0000000..26b43d8 --- /dev/null +++ b/cap_data/CO2X @@ -0,0 +1,2 @@ +onset_x onset_y onset_z eta_opt +3.33 3.33 9.57 0.0015 diff --git a/cap_data/He b/cap_data/He new file mode 100644 index 0000000..ae6036f --- /dev/null +++ b/cap_data/He @@ -0,0 +1,2 @@ +onset_x onset_y onset_z eta_opt +2.76 2.76 2.76 0.0015 diff --git a/cap_data/N2 b/cap_data/N2 index bedbe31..815d964 100644 --- a/cap_data/N2 +++ b/cap_data/N2 @@ -1,2 +1,2 @@ onset_x onset_y onset_z eta_opt -2.76 2.76 4.88 0.0015 +2.76 2.76 4.88 0.00 diff --git a/cap_data/N2X b/cap_data/N2X index bedbe31..30692c9 100644 --- a/cap_data/N2X +++ b/cap_data/N2X @@ -1,2 +1,2 @@ onset_x onset_y onset_z eta_opt -2.76 2.76 4.88 0.0015 +2.76 2.76 4.88 0.0015 diff --git a/cap_integrals/aug-cc-pvtz+3s3p3d_C2H2 b/cap_integrals/aug-cc-pvtz+3s3p3d_C2H2 new file mode 100644 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