PTEROSOR/QuAcK
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QuAcK/basis/cc-pvdz

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clean up basis sets
2020-10-26 14:52:11 +01:00
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: cc-pVDZ
! Description: cc-pVDZ
! Role: orbital
! Version: 1 (Data from ccRepo/Grant Hill)
!----------------------------------------------------------------------
$DATA
basis
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HYDROGEN
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S 4
1 1.301000E+01 1.968500E-02
2 1.962000E+00 1.379770E-01
3 4.446000E-01 4.781480E-01
4 1.220000E-01 5.012400E-01
basis
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S 1
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1 1.220000E-01 1.000000E+00
basis
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P 1
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1 7.270000E-01 1.0000000
basis
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HELIUM
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S 4
1 3.836000E+01 2.380900E-02
2 5.770000E+00 1.548910E-01
3 1.240000E+00 4.699870E-01
4 2.976000E-01 5.130270E-01
basis
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S 1
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1 2.976000E-01 1.000000E+00
basis
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P 1
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1 1.275000E+00 1.0000000
basis
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LITHIUM
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S 9
1 1.469000E+03 7.660000E-04
2 2.205000E+02 5.892000E-03
3 5.026000E+01 2.967100E-02
4 1.424000E+01 1.091800E-01
5 4.581000E+00 2.827890E-01
6 1.580000E+00 4.531230E-01
7 5.640000E-01 2.747740E-01
8 7.345000E-02 9.751000E-03
9 2.805000E-02 -3.180000E-03
S 9
1 1.469000E+03 -1.200000E-04
2 2.205000E+02 -9.230000E-04
3 5.026000E+01 -4.689000E-03
4 1.424000E+01 -1.768200E-02
5 4.581000E+00 -4.890200E-02
6 1.580000E+00 -9.600900E-02
7 5.640000E-01 -1.363800E-01
8 7.345000E-02 5.751020E-01
9 2.805000E-02 5.176610E-01
basis
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S 1
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1 2.805000E-02 1.000000E+00
P 4
1 1.534000E+00 2.278400E-02
2 2.749000E-01 1.391070E-01
3 7.362000E-02 5.003750E-01
4 2.403000E-02 5.084740E-01
basis
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P 1
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1 2.403000E-02 1.000000E+00
basis
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D 1
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1 1.144000E-01 1.0000000
basis
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BERYLLIUM
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S 9
1 2.940000E+03 6.800000E-04
2 4.412000E+02 5.236000E-03
3 1.005000E+02 2.660600E-02
4 2.843000E+01 9.999300E-02
5 9.169000E+00 2.697020E-01
6 3.196000E+00 4.514690E-01
7 1.159000E+00 2.950740E-01
8 1.811000E-01 1.258700E-02
9 5.890000E-02 -3.756000E-03
S 9
1 2.940000E+03 -1.230000E-04
2 4.412000E+02 -9.660000E-04
3 1.005000E+02 -4.831000E-03
4 2.843000E+01 -1.931400E-02
5 9.169000E+00 -5.328000E-02
6 3.196000E+00 -1.207230E-01
7 1.159000E+00 -1.334350E-01
8 1.811000E-01 5.307670E-01
9 5.890000E-02 5.801170E-01
basis
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S 1
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1 5.890000E-02 1.000000E+00
P 4
1 3.619000E+00 2.911100E-02
2 7.110000E-01 1.693650E-01
3 1.951000E-01 5.134580E-01
4 6.018000E-02 4.793380E-01
basis
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P 1
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1 6.018000E-02 1.000000E+00
basis
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D 1
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1 2.354000E-01 1.0000000
basis
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BORON
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S 9
1 4.570000E+03 6.960000E-04
2 6.859000E+02 5.353000E-03
3 1.565000E+02 2.713400E-02
4 4.447000E+01 1.013800E-01
5 1.448000E+01 2.720550E-01
6 5.131000E+00 4.484030E-01
7 1.898000E+00 2.901230E-01
8 3.329000E-01 1.432200E-02
9 1.043000E-01 -3.486000E-03
S 9
1 4.570000E+03 -1.390000E-04
2 6.859000E+02 -1.097000E-03
3 1.565000E+02 -5.444000E-03
4 4.447000E+01 -2.191600E-02
5 1.448000E+01 -5.975100E-02
6 5.131000E+00 -1.387320E-01
7 1.898000E+00 -1.314820E-01
8 3.329000E-01 5.395260E-01
9 1.043000E-01 5.807740E-01
basis
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S 1
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1 1.043000E-01 1.000000E+00
P 4
1 6.001000E+00 3.548100E-02
2 1.241000E+00 1.980720E-01
3 3.364000E-01 5.052300E-01
4 9.538000E-02 4.794990E-01
basis
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P 1
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1 9.538000E-02 1.000000E+00
basis
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D 1
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1 3.430000E-01 1.0000000
basis
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CARBON
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S 9
1 6.665000E+03 6.920000E-04
2 1.000000E+03 5.329000E-03
3 2.280000E+02 2.707700E-02
4 6.471000E+01 1.017180E-01
5 2.106000E+01 2.747400E-01
6 7.495000E+00 4.485640E-01
7 2.797000E+00 2.850740E-01
8 5.215000E-01 1.520400E-02
9 1.596000E-01 -3.191000E-03
S 9
1 6.665000E+03 -1.460000E-04
2 1.000000E+03 -1.154000E-03
3 2.280000E+02 -5.725000E-03
4 6.471000E+01 -2.331200E-02
5 2.106000E+01 -6.395500E-02
6 7.495000E+00 -1.499810E-01
7 2.797000E+00 -1.272620E-01
8 5.215000E-01 5.445290E-01
9 1.596000E-01 5.804960E-01
basis
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S 1
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1 1.596000E-01 1.000000E+00
P 4
1 9.439000E+00 3.810900E-02
2 2.002000E+00 2.094800E-01
3 5.456000E-01 5.085570E-01
4 1.517000E-01 4.688420E-01
basis
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P 1
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1 1.517000E-01 1.000000E+00
basis
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D 1
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1 5.500000E-01 1.0000000
basis
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NITROGEN
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S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
basis
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S 1
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1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
basis
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P 1
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1 2.185000E-01 1.000000E+00
basis
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D 1
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1 8.170000E-01 1.0000000
basis
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OXYGEN
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S 9
1 1.172000E+04 7.100000E-04
2 1.759000E+03 5.470000E-03
3 4.008000E+02 2.783700E-02
4 1.137000E+02 1.048000E-01
5 3.703000E+01 2.830620E-01
6 1.327000E+01 4.487190E-01
7 5.025000E+00 2.709520E-01
8 1.013000E+00 1.545800E-02
9 3.023000E-01 -2.585000E-03
S 9
1 1.172000E+04 -1.600000E-04
2 1.759000E+03 -1.263000E-03
3 4.008000E+02 -6.267000E-03
4 1.137000E+02 -2.571600E-02
5 3.703000E+01 -7.092400E-02
6 1.327000E+01 -1.654110E-01
7 5.025000E+00 -1.169550E-01
8 1.013000E+00 5.573680E-01
9 3.023000E-01 5.727590E-01
basis
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S 1
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1 3.023000E-01 1.000000E+00
P 4
1 1.770000E+01 4.301800E-02
2 3.854000E+00 2.289130E-01
3 1.046000E+00 5.087280E-01
4 2.753000E-01 4.605310E-01
basis
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P 1
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1 2.753000E-01 1.000000E+00
basis
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D 1
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1 1.185000E+00 1.0000000
basis
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FLUORINE
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S 9
1 1.471000E+04 7.210000E-04
2 2.207000E+03 5.553000E-03
3 5.028000E+02 2.826700E-02
4 1.426000E+02 1.064440E-01
5 4.647000E+01 2.868140E-01
6 1.670000E+01 4.486410E-01
7 6.356000E+00 2.647610E-01
8 1.316000E+00 1.533300E-02
9 3.897000E-01 -2.332000E-03
S 9
1 1.471000E+04 -1.650000E-04
2 2.207000E+03 -1.308000E-03
3 5.028000E+02 -6.495000E-03
4 1.426000E+02 -2.669100E-02
5 4.647000E+01 -7.369000E-02
6 1.670000E+01 -1.707760E-01
7 6.356000E+00 -1.123270E-01
8 1.316000E+00 5.628140E-01
9 3.897000E-01 5.687780E-01
basis
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S 1
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1 3.897000E-01 1.000000E+00
P 4
1 2.267000E+01 4.487800E-02
2 4.977000E+00 2.357180E-01
3 1.347000E+00 5.085210E-01
4 3.471000E-01 4.581200E-01
basis
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P 1
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1 3.471000E-01 1.000000E+00
basis
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D 1
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1 1.640000E+00 1.0000000
basis
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NEON
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S 9
1 1.788000E+04 7.380000E-04
2 2.683000E+03 5.677000E-03
3 6.115000E+02 2.888300E-02
4 1.735000E+02 1.085400E-01
5 5.664000E+01 2.909070E-01
6 2.042000E+01 4.483240E-01
7 7.810000E+00 2.580260E-01
8 1.653000E+00 1.506300E-02
9 4.869000E-01 -2.100000E-03
S 9
1 1.788000E+04 -1.720000E-04
2 2.683000E+03 -1.357000E-03
3 6.115000E+02 -6.737000E-03
4 1.735000E+02 -2.766300E-02
5 5.664000E+01 -7.620800E-02
6 2.042000E+01 -1.752270E-01
7 7.810000E+00 -1.070380E-01
8 1.653000E+00 5.670500E-01
9 4.869000E-01 5.652160E-01
basis
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S 1
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1 4.869000E-01 1.000000E+00
P 4
1 2.839000E+01 4.608700E-02
2 6.270000E+00 2.401810E-01
3 1.695000E+00 5.087440E-01
4 4.317000E-01 4.556600E-01
basis
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P 1
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1 4.317000E-01 1.000000E+00
basis
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D 1
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1 2.202000E+00 1.0000000
basis
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SODIUM
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S 12
1 3.170000E+04 4.588780E-04
2 4.755000E+03 3.550700E-03
3 1.082000E+03 1.826180E-02
4 3.064000E+02 7.166500E-02
5 9.953000E+01 2.123460E-01
6 3.542000E+01 4.162030E-01
7 1.330000E+01 3.730200E-01
8 4.392000E+00 6.250540E-02
9 1.676000E+00 -6.245320E-03
10 5.889000E-01 2.433740E-03
11 5.640000E-02 -4.423810E-04
12 2.307000E-02 2.419240E-04
S 12
1 3.170000E+04 -1.121620E-04
2 4.755000E+03 -8.685120E-04
3 1.082000E+03 -4.513300E-03
4 3.064000E+02 -1.814360E-02
5 9.953000E+01 -5.807990E-02
6 3.542000E+01 -1.376530E-01
7 1.330000E+01 -1.939080E-01
8 4.392000E+00 8.580090E-02
9 1.676000E+00 6.044190E-01
10 5.889000E-01 4.417190E-01
11 5.640000E-02 1.305470E-02
12 2.307000E-02 -5.680850E-03
S 12
1 3.170000E+04 1.701600E-05
2 4.755000E+03 1.306930E-04
3 1.082000E+03 6.877840E-04
4 3.064000E+02 2.723590E-03
5 9.953000E+01 8.955290E-03
6 3.542000E+01 2.078320E-02
7 1.330000E+01 3.193800E-02
8 4.392000E+00 -1.913680E-02
9 1.676000E+00 -1.025950E-01
10 5.889000E-01 -1.989450E-01
11 5.640000E-02 6.559520E-01
12 2.307000E-02 4.311530E-01
basis
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S 1
clean up basis sets
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1 2.307000E-02 1.000000E+00
P 8
1 1.381000E+02 5.796410E-03
2 3.224000E+01 4.157560E-02
3 9.985000E+00 1.628730E-01
4 3.484000E+00 3.594010E-01
5 1.231000E+00 4.499880E-01
6 4.177000E-01 2.275070E-01
7 6.513000E-02 8.082470E-03
8 2.053000E-02 -1.962930E-03
P 8
1 1.381000E+02 -5.815310E-04
2 3.224000E+01 -4.073060E-03
3 9.985000E+00 -1.679370E-02
4 3.484000E+00 -3.532680E-02
5 1.231000E+00 -5.219710E-02
6 4.177000E-01 -1.683590E-02
7 6.513000E-02 4.346130E-01
8 2.053000E-02 6.582180E-01
basis
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P 1
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1 2.053000E-02 1.000000E+00
basis
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D 1
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1 9.280000E-02 1.0000000
basis
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MAGNESIUM
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S 12
1 4.739000E+04 3.460230E-04
2 7.108000E+03 2.680770E-03
3 1.618000E+03 1.383670E-02
4 4.584000E+02 5.517670E-02
5 1.493000E+02 1.696600E-01
6 5.359000E+01 3.647030E-01
7 2.070000E+01 4.068560E-01
8 8.384000E+00 1.350890E-01
9 2.542000E+00 4.908840E-03
10 8.787000E-01 2.864600E-04
11 1.077000E-01 2.645900E-05
12 3.999000E-02 -1.127080E-05
S 12
1 4.739000E+04 -8.778390E-05
2 7.108000E+03 -6.747250E-04
3 1.618000E+03 -3.556030E-03
4 4.584000E+02 -1.421540E-02
5 1.493000E+02 -4.767480E-02
6 5.359000E+01 -1.148920E-01
7 2.070000E+01 -2.006760E-01
8 8.384000E+00 -3.412240E-02
9 2.542000E+00 5.704540E-01
10 8.787000E-01 5.423090E-01
11 1.077000E-01 2.181280E-02
12 3.999000E-02 -8.277000E-03
S 12
1 4.739000E+04 1.696280E-05
2 7.108000E+03 1.298650E-04
3 1.618000E+03 6.888310E-04
4 4.584000E+02 2.735330E-03
5 1.493000E+02 9.312240E-03
6 5.359000E+01 2.232650E-02
7 2.070000E+01 4.111950E-02
8 8.384000E+00 5.456420E-03
9 2.542000E+00 -1.340120E-01
10 8.787000E-01 -2.561760E-01
11 1.077000E-01 6.058560E-01
12 3.999000E-02 5.094460E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
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1 3.999000E-02 1.000000E+00
P 8
1 1.799000E+02 5.381610E-03
2 4.214000E+01 3.924180E-02
3 1.313000E+01 1.574450E-01
4 4.628000E+00 3.585350E-01
5 1.670000E+00 4.572260E-01
6 5.857000E-01 2.159180E-01
7 1.311000E-01 6.649480E-03
8 4.112000E-02 -1.253040E-04
P 8
1 1.799000E+02 -8.659480E-04
2 4.214000E+01 -6.159780E-03
3 1.313000E+01 -2.615190E-02
4 4.628000E+00 -5.706470E-02
5 1.670000E+00 -8.739060E-02
6 5.857000E-01 -1.229900E-02
7 1.311000E-01 5.020850E-01
8 4.112000E-02 5.972450E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
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1 4.112000E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
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1 1.932000E-01 1.0000000
basis
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ALUMINUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 12
1 6.415000E+04 2.902500E-04
2 9.617000E+03 2.250640E-03
3 2.189000E+03 1.164590E-02
4 6.205000E+02 4.673770E-02
5 2.027000E+02 1.462990E-01
6 7.315000E+01 3.302830E-01
7 2.855000E+01 4.158610E-01
8 1.177000E+01 1.892530E-01
9 3.300000E+00 1.158890E-02
10 1.173000E+00 -1.283850E-03
11 1.752000E-01 4.258830E-04
12 6.473000E-02 -1.992800E-04
S 12
1 6.415000E+04 -7.580480E-05
2 9.617000E+03 -5.817910E-04
3 2.189000E+03 -3.081130E-03
4 6.205000E+02 -1.231120E-02
5 2.027000E+02 -4.197810E-02
6 7.315000E+01 -1.033710E-01
7 2.855000E+01 -1.963080E-01
8 1.177000E+01 -8.300020E-02
9 3.300000E+00 5.410400E-01
10 1.173000E+00 5.787960E-01
11 1.752000E-01 2.881470E-02
12 6.473000E-02 -9.537950E-03
S 12
1 6.415000E+04 1.750780E-05
2 9.617000E+03 1.342080E-04
3 2.189000E+03 7.124420E-04
4 6.205000E+02 2.843300E-03
5 2.027000E+02 9.768420E-03
6 7.315000E+01 2.418500E-02
7 2.855000E+01 4.749930E-02
8 1.177000E+01 2.036210E-02
9 3.300000E+00 -1.587880E-01
10 1.173000E+00 -3.116940E-01
11 1.752000E-01 6.201470E-01
12 6.473000E-02 5.209430E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 6.473000E-02 1.000000E+00
P 8
1 2.588000E+02 4.068470E-03
2 6.089000E+01 3.068150E-02
3 1.914000E+01 1.291490E-01
4 6.881000E+00 3.208310E-01
5 2.574000E+00 4.538150E-01
6 9.572000E-01 2.750660E-01
7 2.099000E-01 1.908070E-02
8 5.986000E-02 -3.128480E-03
P 8
1 2.588000E+02 -7.480530E-04
2 6.089000E+01 -5.457960E-03
3 1.914000E+01 -2.453710E-02
4 6.881000E+00 -5.821380E-02
5 2.574000E+00 -9.837560E-02
6 9.572000E-01 -2.600640E-02
7 2.099000E-01 4.640200E-01
8 5.986000E-02 6.488700E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 5.986000E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.890000E-01 1.0000000
basis
2020-01-17 13:57:03 +01:00
SILICON
clean up basis sets
2020-10-26 14:52:11 +01:00
S 12
1 7.886000E+04 2.704430E-04
2 1.182000E+04 2.097170E-03
3 2.692000E+03 1.085060E-02
4 7.634000E+02 4.367540E-02
5 2.496000E+02 1.376530E-01
6 9.028000E+01 3.166440E-01
7 3.529000E+01 4.185810E-01
8 1.451000E+01 2.102120E-01
9 4.053000E+00 1.449520E-02
10 1.482000E+00 -2.035900E-03
11 2.517000E-01 6.241860E-04
12 9.243000E-02 -2.828720E-04
S 12
1 7.886000E+04 -7.231770E-05
2 1.182000E+04 -5.551160E-04
3 2.692000E+03 -2.938050E-03
4 7.634000E+02 -1.176870E-02
5 2.496000E+02 -4.029070E-02
6 9.028000E+01 -1.006090E-01
7 3.529000E+01 -1.965280E-01
8 1.451000E+01 -1.023820E-01
9 4.053000E+00 5.271900E-01
10 1.482000E+00 5.932510E-01
11 2.517000E-01 3.326520E-02
12 9.243000E-02 -9.736620E-03
S 12
1 7.886000E+04 1.851130E-05
2 1.182000E+04 1.422360E-04
3 2.692000E+03 7.521850E-04
4 7.634000E+02 3.022790E-03
5 2.496000E+02 1.036770E-02
6 9.028000E+01 2.625630E-02
7 3.529000E+01 5.239890E-02
8 1.451000E+01 2.909590E-02
9 4.053000E+00 -1.780030E-01
10 1.482000E+00 -3.468740E-01
11 2.517000E-01 6.230200E-01
12 9.243000E-02 5.377120E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 9.243000E-02 1.000000E+00
P 8
1 3.159000E+02 3.926560E-03
2 7.442000E+01 2.988110E-02
3 2.348000E+01 1.272120E-01
4 8.488000E+00 3.209430E-01
5 3.217000E+00 4.554290E-01
6 1.229000E+00 2.685630E-01
7 2.964000E-01 1.883360E-02
8 8.768000E-02 -2.624310E-03
P 8
1 3.159000E+02 -8.583020E-04
2 7.442000E+01 -6.303280E-03
3 2.348000E+01 -2.882550E-02
4 8.488000E+00 -6.945600E-02
5 3.217000E+00 -1.194930E-01
6 1.229000E+00 -1.995810E-02
7 2.964000E-01 5.102680E-01
8 8.768000E-02 6.003820E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 8.768000E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.750000E-01 1.0000000
basis
2020-01-17 13:57:03 +01:00
PHOSPHORUS
clean up basis sets
2020-10-26 14:52:11 +01:00
S 12
1 9.484000E+04 2.555090E-04
2 1.422000E+04 1.981930E-03
3 3.236000E+03 1.027600E-02
4 9.171000E+02 4.148230E-02
5 2.995000E+02 1.319840E-01
6 1.081000E+02 3.086620E-01
7 4.218000E+01 4.206470E-01
8 1.728000E+01 2.228780E-01
9 4.858000E+00 1.640350E-02
10 1.818000E+00 -2.542550E-03
11 3.372000E-01 7.480500E-04
12 1.232000E-01 -3.309630E-04
S 12
1 9.484000E+04 -6.969390E-05
2 1.422000E+04 -5.352660E-04
3 3.236000E+03 -2.837090E-03
4 9.171000E+02 -1.139830E-02
5 2.995000E+02 -3.929290E-02
6 1.081000E+02 -9.963640E-02
7 4.218000E+01 -1.979830E-01
8 1.728000E+01 -1.148600E-01
9 4.858000E+00 5.185950E-01
10 1.818000E+00 6.018470E-01
11 3.372000E-01 3.686120E-02
12 1.232000E-01 -9.707590E-03
S 12
1 9.484000E+04 1.911990E-05
2 1.422000E+04 1.472230E-04
3 3.236000E+03 7.779120E-04
4 9.171000E+02 3.145460E-03
5 2.995000E+02 1.082000E-02
6 1.081000E+02 2.799570E-02
7 4.218000E+01 5.639780E-02
8 1.728000E+01 3.581900E-02
9 4.858000E+00 -1.933870E-01
10 1.818000E+00 -3.720970E-01
11 3.372000E-01 6.242460E-01
12 1.232000E-01 5.517210E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.232000E-01 1.000000E+00
P 8
1 3.705000E+02 3.950050E-03
2 8.733000E+01 3.024920E-02
3 2.759000E+01 1.295540E-01
4 1.000000E+01 3.275940E-01
5 3.825000E+00 4.569920E-01
6 1.494000E+00 2.530860E-01
7 3.921000E-01 1.687980E-02
8 1.186000E-01 -2.070930E-03
P 8
1 3.705000E+02 -9.598320E-04
2 8.733000E+01 -7.111770E-03
3 2.759000E+01 -3.271220E-02
4 1.000000E+01 -7.957840E-02
5 3.825000E+00 -1.350160E-01
6 1.494000E+00 -9.105850E-03
7 3.921000E-01 5.378020E-01
8 1.186000E-01 5.690660E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.186000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.730000E-01 1.0000000
basis
2020-01-17 13:57:03 +01:00
SULFUR
clean up basis sets
2020-10-26 14:52:11 +01:00
S 12
1 1.108000E+05 2.476350E-04
2 1.661000E+04 1.920260E-03
3 3.781000E+03 9.961920E-03
4 1.071000E+03 4.029750E-02
5 3.498000E+02 1.286040E-01
6 1.263000E+02 3.034800E-01
7 4.926000E+01 4.214320E-01
8 2.016000E+01 2.307810E-01
9 5.720000E+00 1.789710E-02
10 2.182000E+00 -2.975160E-03
11 4.327000E-01 8.495220E-04
12 1.570000E-01 -3.679360E-04
S 12
1 1.108000E+05 -6.870390E-05
2 1.661000E+04 -5.276810E-04
3 3.781000E+03 -2.796710E-03
4 1.071000E+03 -1.126510E-02
5 3.498000E+02 -3.888340E-02
6 1.263000E+02 -9.950250E-02
7 4.926000E+01 -1.997400E-01
8 2.016000E+01 -1.233600E-01
9 5.720000E+00 5.131940E-01
10 2.182000E+00 6.071200E-01
11 4.327000E-01 3.967530E-02
12 1.570000E-01 -9.468640E-03
S 12
1 1.108000E+05 1.990770E-05
2 1.661000E+04 1.534830E-04
3 3.781000E+03 8.095030E-04
4 1.071000E+03 3.289740E-03
5 3.498000E+02 1.129670E-02
6 1.263000E+02 2.963850E-02
7 4.926000E+01 5.998510E-02
8 2.016000E+01 4.132480E-02
9 5.720000E+00 -2.074740E-01
10 2.182000E+00 -3.928890E-01
11 4.327000E-01 6.328400E-01
12 1.570000E-01 5.569240E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.570000E-01 1.000000E+00
P 8
1 3.997000E+02 4.475410E-03
2 9.419000E+01 3.417080E-02
3 2.975000E+01 1.442500E-01
4 1.077000E+01 3.539280E-01
5 4.119000E+00 4.590850E-01
6 1.625000E+00 2.063830E-01
7 4.726000E-01 1.021410E-02
8 1.407000E-01 -6.031220E-05
P 8
1 3.997000E+02 -1.162510E-03
2 9.419000E+01 -8.656640E-03
3 2.975000E+01 -3.908860E-02
4 1.077000E+01 -9.346250E-02
5 4.119000E+00 -1.479940E-01
6 1.625000E+00 3.019040E-02
7 4.726000E-01 5.615730E-01
8 1.407000E-01 5.347760E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.407000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 4.790000E-01 1.0000000
basis
2020-01-17 13:57:03 +01:00
CHLORINE
clean up basis sets
2020-10-26 14:52:11 +01:00
S 12
1 1.279000E+05 2.411530E-04
2 1.917000E+04 1.870950E-03
3 4.363000E+03 9.708270E-03
4 1.236000E+03 3.931530E-02
5 4.036000E+02 1.259320E-01
6 1.457000E+02 2.993410E-01
7 5.681000E+01 4.218860E-01
8 2.323000E+01 2.372010E-01
9 6.644000E+00 1.915310E-02
10 2.575000E+00 -3.347920E-03
11 5.371000E-01 9.298830E-04
12 1.938000E-01 -3.963790E-04
S 12
1 1.279000E+05 -6.789220E-05
2 1.917000E+04 -5.218360E-04
3 4.363000E+03 -2.765130E-03
4 1.236000E+03 -1.115370E-02
5 4.036000E+02 -3.859190E-02
6 1.457000E+02 -9.948480E-02
7 5.681000E+01 -2.013920E-01
8 2.323000E+01 -1.303130E-01
9 6.644000E+00 5.094430E-01
10 2.575000E+00 6.107250E-01
11 5.371000E-01 4.215490E-02
12 1.938000E-01 -9.234270E-03
S 12
1 1.279000E+05 2.049860E-05
2 1.917000E+04 1.582980E-04
3 4.363000E+03 8.336390E-04
4 1.236000E+03 3.398800E-03
5 4.036000E+02 1.167380E-02
6 1.457000E+02 3.096220E-02
7 5.681000E+01 6.295330E-02
8 2.323000E+01 4.602570E-02
9 6.644000E+00 -2.193120E-01
10 2.575000E+00 -4.087730E-01
11 5.371000E-01 6.384650E-01
12 1.938000E-01 5.623620E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.938000E-01 1.000000E+00
P 8
1 4.176000E+02 5.259820E-03
2 9.833000E+01 3.983320E-02
3 3.104000E+01 1.646550E-01
4 1.119000E+01 3.873220E-01
5 4.249000E+00 4.570720E-01
6 1.624000E+00 1.516360E-01
7 5.322000E-01 1.816150E-03
8 1.620000E-01 1.882960E-03
P 8
1 4.176000E+02 -1.435700E-03
2 9.833000E+01 -1.077960E-02
3 3.104000E+01 -4.700750E-02
4 1.119000E+01 -1.110300E-01
5 4.249000E+00 -1.532750E-01
6 1.624000E+00 8.946090E-02
7 5.322000E-01 5.794440E-01
8 1.620000E-01 4.832720E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.620000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 6.000000E-01 1.0000000
basis
2020-01-17 13:57:03 +01:00
ARGON
clean up basis sets
2020-10-26 14:52:11 +01:00
S 12
1 1.457000E+05 2.367000E-04
2 2.184000E+04 1.835230E-03
3 4.972000E+03 9.528600E-03
4 1.408000E+03 3.862830E-02
5 4.597000E+02 1.240810E-01
6 1.659000E+02 2.964710E-01
7 6.469000E+01 4.220680E-01
8 2.644000E+01 2.417110E-01
9 7.628000E+00 2.005090E-02
10 2.996000E+00 -3.610000E-03
11 6.504000E-01 9.756070E-04
12 2.337000E-01 -4.113160E-04
S 12
1 1.457000E+05 -6.749100E-05
2 2.184000E+04 -5.185220E-04
3 4.972000E+03 -2.748250E-03
4 1.408000E+03 -1.110070E-02
5 4.597000E+02 -3.848200E-02
6 1.659000E+02 -9.975990E-02
7 6.469000E+01 -2.030880E-01
8 2.644000E+01 -1.356080E-01
9 7.628000E+00 5.071950E-01
10 2.996000E+00 6.128980E-01
11 6.504000E-01 4.429680E-02
12 2.337000E-01 -8.992780E-03
S 12
1 1.457000E+05 2.104570E-05
2 2.184000E+04 1.625650E-04
3 4.972000E+03 8.554630E-04
4 1.408000E+03 3.497450E-03
5 4.597000E+02 1.201560E-02
6 1.659000E+02 3.213680E-02
7 6.469000E+01 6.552790E-02
8 2.644000E+01 4.993700E-02
9 7.628000E+00 -2.297690E-01
10 2.996000E+00 -4.210060E-01
11 6.504000E-01 6.423310E-01
12 2.337000E-01 5.675400E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.337000E-01 1.000000E+00
P 8
1 4.537000E+02 5.705550E-03
2 1.068000E+02 4.304600E-02
3 3.373000E+01 1.765910E-01
4 1.213000E+01 4.068630E-01
5 4.594000E+00 4.525490E-01
6 1.678000E+00 1.228010E-01
7 5.909000E-01 -4.459960E-03
8 1.852000E-01 2.052250E-03
P 8
1 4.537000E+02 -1.606550E-03
2 1.068000E+02 -1.217140E-02
3 3.373000E+01 -5.207890E-02
4 1.213000E+01 -1.237370E-01
5 4.594000E+00 -1.516190E-01
6 1.678000E+00 1.424250E-01
7 5.909000E-01 5.845010E-01
8 1.852000E-01 4.375400E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.852000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 7.380000E-01 1.0000000
basis
2020-01-17 13:57:03 +01:00
CALCIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 14
1 1.900007E+05 2.214500E-04
2 2.848146E+04 1.718300E-03
3 6.482701E+03 8.923480E-03
4 1.835891E+03 3.630183E-02
5 5.987243E+02 1.176222E-01
6 2.158841E+02 2.860435E-01
7 8.401242E+01 4.226071E-01
8 3.422488E+01 2.577437E-01
9 1.002497E+01 2.391893E-02
10 4.055920E+00 -4.952180E-03
11 1.020261E+00 1.717790E-03
12 4.268650E-01 -8.920900E-04
13 6.334700E-02 2.451000E-04
14 2.630100E-02 -1.239500E-04
S 14
1 1.900007E+05 -6.453000E-05
2 2.848146E+04 -4.966200E-04
3 6.482701E+03 -2.628260E-03
4 1.835891E+03 -1.066845E-02
5 5.987243E+02 -3.713509E-02
6 2.158841E+02 -9.804284E-02
7 8.401242E+01 -2.034269E-01
8 3.422488E+01 -1.524465E-01
9 1.002497E+01 4.827941E-01
10 4.055920E+00 6.292384E-01
11 1.020261E+00 6.164842E-02
12 4.268650E-01 -1.479971E-02
13 6.334700E-02 3.610890E-03
14 2.630100E-02 -1.792730E-03
S 14
1 1.900007E+05 2.223000E-05
2 2.848146E+04 1.717000E-04
3 6.482701E+03 9.045200E-04
4 1.835891E+03 3.703430E-03
5 5.987243E+02 1.283750E-02
6 2.158841E+02 3.475459E-02
7 8.401242E+01 7.303491E-02
8 3.422488E+01 6.100083E-02
9 1.002497E+01 -2.429293E-01
10 4.055920E+00 -4.870850E-01
11 1.020261E+00 5.650280E-01
12 4.268650E-01 6.557439E-01
13 6.334700E-02 2.672894E-02
14 2.630100E-02 -9.999590E-03
S 14
1 1.900007E+05 5.310000E-06
2 2.848146E+04 4.111000E-05
3 6.482701E+03 2.156800E-04
4 1.835891E+03 8.882700E-04
5 5.987243E+02 3.058130E-03
6 2.158841E+02 8.376080E-03
7 8.401242E+01 1.741056E-02
8 3.422488E+01 1.515453E-02
9 1.002497E+01 -6.207919E-02
10 4.055920E+00 -1.261180E-01
11 1.020261E+00 1.736069E-01
12 4.268650E-01 3.782294E-01
13 6.334700E-02 -6.596470E-01
14 2.630100E-02 -4.902216E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.630100E-02 1.000000E+00
P 11
1 1.072043E+03 1.981660E-03
2 2.538439E+02 1.612944E-02
3 8.131626E+01 7.657851E-02
4 3.024183E+01 2.326959E-01
5 1.210110E+01 4.244521E-01
6 5.022554E+00 3.732640E-01
7 1.909220E+00 7.868530E-02
8 7.713040E-01 -5.999270E-03
9 3.005700E-01 2.642570E-03
10 7.664900E-02 -8.569400E-04
11 2.777200E-02 3.314700E-04
P 11
1 1.072043E+03 -6.489100E-04
2 2.538439E+02 -5.279070E-03
3 8.131626E+01 -2.581131E-02
4 3.024183E+01 -8.062892E-02
5 1.210110E+01 -1.584655E-01
6 5.022554E+00 -1.281682E-01
7 1.909220E+00 2.561010E-01
8 7.713040E-01 5.872407E-01
9 3.005700E-01 3.037256E-01
10 7.664900E-02 1.416451E-02
11 2.777200E-02 -1.152240E-03
P 11
1 1.072043E+03 1.359500E-04
2 2.538439E+02 1.094200E-03
3 8.131626E+01 5.426800E-03
4 3.024183E+01 1.674718E-02
5 1.210110E+01 3.389863E-02
6 5.022554E+00 2.531183E-02
7 1.909220E+00 -5.895713E-02
8 7.713040E-01 -1.587612E-01
9 3.005700E-01 -8.554523E-02
10 7.664900E-02 5.446467E-01
11 2.777200E-02 5.663128E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.777200E-02 1.000000E+00
D 5
1 1.031820E+01 3.284900E-02
2 2.592420E+00 1.481920E-01
3 7.617000E-01 3.109210E-01
4 2.083800E-01 4.521950E-01
5 5.370000E-02 4.808650E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 5.370000E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
SCANDIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 2.715278E+06 8.147221E-06
2 4.065984E+05 6.334788E-05
3 9.253004E+04 3.330384E-04
4 2.620792E+04 1.404055E-03
5 8.549429E+03 5.081725E-03
6 3.085975E+03 1.626926E-02
7 1.203172E+03 4.624577E-02
8 4.984869E+02 1.137223E-01
9 2.167360E+02 2.257636E-01
10 9.787476E+01 3.106700E-01
11 4.520433E+01 2.191906E-01
12 2.021187E+01 7.215879E-02
13 9.574751E+00 1.187030E-01
14 4.540346E+00 1.220532E-01
15 1.995687E+00 2.136795E-02
16 9.422150E-01 -5.357246E-04
17 4.178450E-01 2.435774E-04
18 9.576100E-02 -8.796617E-05
19 5.135100E-02 7.878246E-05
20 2.387800E-02 -1.637155E-05
S 20
1 2.715278E+06 -4.722109E-06
2 4.065984E+05 -3.671829E-05
3 9.253004E+04 -1.930883E-04
4 2.620792E+04 -8.146870E-04
5 8.549429E+03 -2.955526E-03
6 3.085975E+03 -9.520035E-03
7 1.203172E+03 -2.746858E-02
8 4.984869E+02 -6.991528E-02
9 2.167360E+02 -1.499251E-01
10 9.787476E+01 -2.459153E-01
11 4.520433E+01 -2.401293E-01
12 2.021187E+01 3.567987E-02
13 9.574751E+00 4.915023E-01
14 4.540346E+00 4.911381E-01
15 1.995687E+00 9.120633E-02
16 9.422150E-01 -5.356723E-03
17 4.178450E-01 8.812836E-04
18 9.576100E-02 -7.605536E-04
19 5.135100E-02 6.340116E-04
20 2.387800E-02 -1.556163E-04
S 20
1 2.715278E+06 9.139905E-07
2 4.065984E+05 7.108513E-06
3 9.253004E+04 3.738126E-05
4 2.620792E+04 1.578828E-04
5 8.549429E+03 5.737686E-04
6 3.085975E+03 1.859244E-03
7 1.203172E+03 5.433182E-03
8 4.984869E+02 1.425387E-02
9 2.167360E+02 3.246144E-02
10 9.787476E+01 6.003454E-02
11 4.520433E+01 6.916105E-02
12 2.021187E+01 -2.113084E-02
13 9.574751E+00 -2.666832E-01
14 4.540346E+00 -4.367591E-01
15 1.995687E+00 6.498243E-02
16 9.422150E-01 7.009599E-01
17 4.178450E-01 4.515562E-01
18 9.576100E-02 3.011910E-02
19 5.135100E-02 -1.329480E-02
20 2.387800E-02 4.633679E-03
S 20
1 2.715278E+06 -2.201951E-07
2 4.065984E+05 -1.711419E-06
3 9.253004E+04 -9.008469E-06
4 2.620792E+04 -3.799997E-05
5 8.549429E+03 -1.383227E-04
6 3.085975E+03 -4.473692E-04
7 1.203172E+03 -1.310691E-03
8 4.984869E+02 -3.429860E-03
9 2.167360E+02 -7.847579E-03
10 9.787476E+01 -1.447189E-02
11 4.520433E+01 -1.690669E-02
12 2.021187E+01 5.396115E-03
13 9.574751E+00 6.671062E-02
14 4.540346E+00 1.178356E-01
15 1.995687E+00 -2.738134E-02
16 9.422150E-01 -2.260149E-01
17 4.178450E-01 -3.073539E-01
18 9.576100E-02 2.544054E-01
19 5.135100E-02 5.981590E-01
20 2.387800E-02 3.115202E-01
S 20
1 2.715278E+06 -3.757238E-07
2 4.065984E+05 -2.981907E-06
3 9.253004E+04 -1.522586E-05
4 2.620792E+04 -6.684686E-05
5 8.549429E+03 -2.313129E-04
6 3.085975E+03 -7.959729E-04
7 1.203172E+03 -2.161961E-03
8 4.984869E+02 -6.206459E-03
9 2.167360E+02 -1.261905E-02
10 9.787476E+01 -2.739459E-02
11 4.520433E+01 -2.336516E-02
12 2.021187E+01 -5.734627E-03
13 9.574751E+00 1.536025E-01
14 4.540346E+00 1.447100E-01
15 1.995687E+00 9.359699E-02
16 9.422150E-01 -8.687730E-01
17 4.178450E-01 2.114597E-02
18 9.576100E-02 2.275498E+00
19 5.135100E-02 -1.190770E+00
20 2.387800E-02 -7.674257E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.387800E-02 1.000000E+00
P 16
1 1.059219E+04 4.500000E-05
2 2.507533E+03 4.010000E-04
3 8.144571E+02 2.302000E-03
4 3.115195E+02 1.003700E-02
5 1.319617E+02 3.495400E-02
6 5.998718E+01 9.790900E-02
7 2.866250E+01 2.106800E-01
8 1.410851E+01 3.300930E-01
9 7.103706E+00 3.310270E-01
10 3.609200E+00 1.579600E-01
11 1.776070E+00 2.209900E-02
12 8.547600E-01 -1.605000E-03
13 4.022390E-01 -1.326000E-03
14 1.546650E-01 -2.800000E-04
15 6.494500E-02 3.400000E-05
16 2.635900E-02 -1.300000E-05
P 16
1 1.059219E+04 -1.500000E-05
2 2.507533E+03 -1.310000E-04
3 8.144571E+02 -7.570000E-04
4 3.115195E+02 -3.318000E-03
5 1.319617E+02 -1.170600E-02
6 5.998718E+01 -3.360400E-02
7 2.866250E+01 -7.487900E-02
8 1.410851E+01 -1.225480E-01
9 7.103706E+00 -1.302760E-01
10 3.609200E+00 1.459600E-02
11 1.776070E+00 3.091840E-01
12 8.547600E-01 4.629980E-01
13 4.022390E-01 3.049570E-01
14 1.546650E-01 5.087800E-02
15 6.494500E-02 -4.493000E-03
16 2.635900E-02 1.832000E-03
P 16
1 1.059219E+04 -4.000000E-06
2 2.507533E+03 -3.200000E-05
3 8.144571E+02 -1.850000E-04
4 3.115195E+02 -8.080000E-04
5 1.319617E+02 -2.870000E-03
6 5.998718E+01 -8.207000E-03
7 2.866250E+01 -1.847300E-02
8 1.410851E+01 -3.010100E-02
9 7.103706E+00 -3.294300E-02
10 3.609200E+00 7.958000E-03
11 1.776070E+00 8.799300E-02
12 8.547600E-01 1.523770E-01
13 4.022390E-01 9.717000E-02
14 1.546650E-01 -2.569380E-01
15 6.494500E-02 -5.878150E-01
16 2.635900E-02 -3.054210E-01
P 16
1 1.059219E+04 4.000000E-06
2 2.507533E+03 3.900000E-05
3 8.144571E+02 2.210000E-04
4 3.115195E+02 9.840000E-04
5 1.319617E+02 3.423000E-03
6 5.998718E+01 9.993000E-03
7 2.866250E+01 2.191600E-02
8 1.410851E+01 3.700800E-02
9 7.103706E+00 3.779400E-02
10 3.609200E+00 -4.379000E-03
11 1.776070E+00 -1.101640E-01
12 8.547600E-01 -1.610170E-01
13 4.022390E-01 -1.824820E-01
14 1.546650E-01 3.886110E-01
15 6.494500E-02 6.911000E-01
16 2.635900E-02 7.960400E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.635900E-02 1.000000E+00
D 8
1 5.051380E+01 4.266000E-03
2 1.474050E+01 2.770800E-02
3 5.195000E+00 1.000010E-01
4 2.028460E+00 2.315810E-01
5 8.040860E-01 3.460330E-01
6 3.076890E-01 3.733740E-01
7 1.113920E-01 2.642880E-01
8 3.735200E-02 6.366700E-02
D 8
1 5.051380E+01 -4.389000E-03
2 1.474050E+01 -2.836300E-02
3 5.195000E+00 -1.051370E-01
4 2.028460E+00 -2.348540E-01
5 8.040860E-01 -3.246090E-01
6 3.076890E-01 -6.428900E-02
7 1.113920E-01 6.017490E-01
8 3.735200E-02 3.903000E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.735200E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 7.126000E-01 3.617450E-01
2 1.636000E-01 8.218680E-01
basis
2020-01-17 13:57:03 +01:00
TITANIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 3.014643E+06 8.060782E-06
2 4.514329E+05 6.267518E-05
3 1.027338E+05 3.295006E-04
4 2.909817E+04 1.389203E-03
5 9.492330E+03 5.028469E-03
6 3.426346E+03 1.610419E-02
7 1.335896E+03 4.581232E-02
8 5.535026E+02 1.128613E-01
9 2.406925E+02 2.248193E-01
10 1.087293E+02 3.114571E-01
11 5.026457E+01 2.224995E-01
12 2.258004E+01 7.293128E-02
13 1.071432E+01 1.160683E-01
14 5.093546E+00 1.194774E-01
15 2.244183E+00 2.097868E-02
16 1.059570E+00 -5.091715E-04
17 4.688490E-01 2.217859E-04
18 1.061430E-01 -7.636896E-05
19 5.526200E-02 7.719539E-05
20 2.546500E-02 -1.149056E-05
S 20
1 3.014643E+06 -4.630486E-06
2 4.514329E+05 -3.600451E-05
3 1.027338E+05 -1.893420E-04
4 2.909817E+04 -7.988781E-04
5 9.492330E+03 -2.898698E-03
6 3.426346E+03 -9.339701E-03
7 1.335896E+03 -2.697464E-02
8 5.535026E+02 -6.878913E-02
9 2.406925E+02 -1.481037E-01
10 1.087293E+02 -2.445253E-01
11 5.026457E+01 -2.419916E-01
12 2.258004E+01 3.183790E-02
13 1.071432E+01 4.932686E-01
14 5.093546E+00 4.939655E-01
15 2.244183E+00 9.196313E-02
16 1.059570E+00 -5.316992E-03
17 4.688490E-01 8.085624E-04
18 1.061430E-01 -6.918459E-04
19 5.526200E-02 6.086512E-04
20 2.546500E-02 -1.313842E-04
S 20
1 3.014643E+06 9.230559E-07
2 4.514329E+05 7.178974E-06
3 1.027338E+05 3.775134E-05
4 2.909817E+04 1.594532E-04
5 9.492330E+03 5.795150E-04
6 3.426346E+03 1.878414E-03
7 1.335896E+03 5.492747E-03
8 5.535026E+02 1.443297E-02
9 2.406925E+02 3.296408E-02
10 1.087293E+02 6.125493E-02
11 5.026457E+01 7.134113E-02
12 2.258004E+01 -1.973150E-02
13 1.071432E+01 -2.741869E-01
14 5.093546E+00 -4.440977E-01
15 2.244183E+00 7.776084E-02
16 1.059570E+00 7.068444E-01
17 4.688490E-01 4.413892E-01
18 1.061430E-01 2.799769E-02
19 5.526200E-02 -1.210790E-02
20 2.546500E-02 4.324762E-03
S 20
1 3.014643E+06 -2.180323E-07
2 4.514329E+05 -1.694860E-06
3 1.027338E+05 -8.919208E-06
4 2.909817E+04 -3.763633E-05
5 9.492330E+03 -1.369575E-04
6 3.426346E+03 -4.432894E-04
7 1.335896E+03 -1.298868E-03
8 5.535026E+02 -3.406752E-03
9 2.406925E+02 -7.810829E-03
10 1.087293E+02 -1.449245E-02
11 5.026457E+01 -1.708136E-02
12 2.258004E+01 4.897666E-03
13 1.071432E+01 6.753108E-02
14 5.093546E+00 1.173318E-01
15 2.244183E+00 -2.985025E-02
16 1.059570E+00 -2.277634E-01
17 4.688490E-01 -2.928115E-01
18 1.061430E-01 2.665300E-01
19 5.526200E-02 5.912406E-01
20 2.546500E-02 3.037229E-01
S 20
1 3.014643E+06 -3.975126E-07
2 4.514329E+05 -3.161080E-06
3 1.027338E+05 -1.609375E-05
4 2.909817E+04 -7.092947E-05
5 9.492330E+03 -2.442710E-04
6 3.426346E+03 -8.457892E-04
7 1.335896E+03 -2.282208E-03
8 5.535026E+02 -6.619873E-03
9 2.406925E+02 -1.335024E-02
10 1.087293E+02 -2.955830E-02
11 5.026457E+01 -2.477039E-02
12 2.258004E+01 -8.414624E-03
13 1.071432E+01 1.693855E-01
14 5.093546E+00 1.500787E-01
15 2.244183E+00 9.787777E-02
16 1.059570E+00 -9.653608E-01
17 4.688490E-01 1.489721E-01
18 1.061430E-01 2.191179E+00
19 5.526200E-02 -1.243325E+00
20 2.546500E-02 -6.711916E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.546500E-02 1.000000E+00
P 16
1 1.191203E+04 4.400000E-05
2 2.819947E+03 3.910000E-04
3 9.159479E+02 2.248000E-03
4 3.503842E+02 9.823000E-03
5 1.484825E+02 3.433800E-02
6 6.753944E+01 9.666600E-02
7 3.230332E+01 2.094170E-01
8 1.592786E+01 3.301890E-01
9 8.038035E+00 3.319360E-01
10 4.093916E+00 1.584880E-01
11 2.022390E+00 2.231000E-02
12 9.761020E-01 -1.566000E-03
13 4.595950E-01 -1.324000E-03
14 1.771520E-01 -2.710000E-04
15 7.351700E-02 3.200000E-05
16 2.940100E-02 -1.200000E-05
P 16
1 1.191203E+04 -1.500000E-05
2 2.819947E+03 -1.310000E-04
3 9.159479E+02 -7.550000E-04
4 3.503842E+02 -3.319000E-03
5 1.484825E+02 -1.175000E-02
6 6.753944E+01 -3.392200E-02
7 3.230332E+01 -7.616400E-02
8 1.592786E+01 -1.257020E-01
9 8.038035E+00 -1.330980E-01
10 4.093916E+00 1.740600E-02
11 2.022390E+00 3.151650E-01
12 9.761020E-01 4.618140E-01
13 4.595950E-01 2.998560E-01
14 1.771520E-01 5.000000E-02
15 7.351700E-02 -4.230000E-03
16 2.940100E-02 1.725000E-03
P 16
1 1.191203E+04 4.000000E-06
2 2.819947E+03 3.100000E-05
3 9.159479E+02 1.820000E-04
4 3.503842E+02 7.950000E-04
5 1.484825E+02 2.833000E-03
6 6.753944E+01 8.154000E-03
7 3.230332E+01 1.847200E-02
8 1.592786E+01 3.040000E-02
9 8.038035E+00 3.304700E-02
10 4.093916E+00 -8.251000E-03
11 2.022390E+00 -8.855400E-02
12 9.761020E-01 -1.496120E-01
13 4.595950E-01 -9.422700E-02
14 1.771520E-01 2.508460E-01
15 7.351700E-02 5.866430E-01
16 2.940100E-02 3.135350E-01
P 16
1 1.191203E+04 4.000000E-06
2 2.819947E+03 3.900000E-05
3 9.159479E+02 2.230000E-04
4 3.503842E+02 9.920000E-04
5 1.484825E+02 3.476000E-03
6 6.753944E+01 1.017200E-02
7 3.230332E+01 2.257600E-02
8 1.592786E+01 3.823800E-02
9 8.038035E+00 3.933700E-02
10 4.093916E+00 -6.106000E-03
11 2.022390E+00 -1.129620E-01
12 9.761020E-01 -1.681140E-01
13 4.595950E-01 -1.659320E-01
14 1.771520E-01 3.914030E-01
15 7.351700E-02 6.818400E-01
16 2.940100E-02 8.403100E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.940100E-02 1.000000E+00
D 8
1 6.401300E+01 3.887000E-03
2 1.881790E+01 2.639900E-02
3 6.728700E+00 9.751100E-02
4 2.664130E+00 2.328480E-01
5 1.078680E+00 3.531520E-01
6 4.232090E-01 3.721860E-01
7 1.559990E-01 2.476720E-01
8 5.188400E-02 5.823600E-02
D 8
1 6.401300E+01 -3.970000E-03
2 1.881790E+01 -2.687300E-02
3 6.728700E+00 -1.022750E-01
4 2.664130E+00 -2.377280E-01
5 1.078680E+00 -3.121140E-01
6 4.232090E-01 -4.237800E-02
7 1.559990E-01 5.886580E-01
8 5.188400E-02 4.103020E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 5.188400E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.227400E+00 3.581580E-01
2 2.788000E-01 8.257940E-01
basis
2020-01-17 13:57:03 +01:00
VANADIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 3.321857E+06 8.039999E-06
2 4.974356E+05 6.251402E-05
3 1.132027E+05 3.286553E-04
4 3.206333E+04 1.385697E-03
5 1.045962E+04 5.016217E-03
6 3.775506E+03 1.606931E-02
7 1.472040E+03 4.574242E-02
8 6.099331E+02 1.128544E-01
9 2.652634E+02 2.254344E-01
10 1.198607E+02 3.140461E-01
11 5.544891E+01 2.267819E-01
12 2.498372E+01 7.334069E-02
13 1.188056E+01 1.102474E-01
14 5.660311E+00 1.131358E-01
15 2.495703E+00 1.971295E-02
16 1.177866E+00 -4.719088E-04
17 5.200440E-01 1.861606E-04
18 1.159650E-01 -6.208598E-05
19 5.893800E-02 7.295314E-05
20 2.694600E-02 -6.362062E-06
S 20
1 3.321857E+06 -4.503003E-06
2 4.974356E+05 -3.501295E-05
3 1.132027E+05 -1.841339E-04
4 3.206333E+04 -7.769216E-04
5 1.045962E+04 -2.819505E-03
6 3.775506E+03 -9.087486E-03
7 1.472040E+03 -2.627134E-02
8 6.099331E+02 -6.712726E-02
9 2.652634E+02 -1.451130E-01
10 1.198607E+02 -2.412483E-01
11 5.544891E+01 -2.416314E-01
12 2.498372E+01 3.067362E-02
13 1.188056E+01 4.970415E-01
14 5.660311E+00 4.958875E-01
15 2.495703E+00 9.181868E-02
16 1.177866E+00 -5.392514E-03
17 5.200440E-01 7.102380E-04
18 1.159650E-01 -6.363128E-04
19 5.893800E-02 5.979932E-04
20 2.694600E-02 -1.100879E-04
S 20
1 3.321857E+06 9.320648E-07
2 4.974356E+05 7.249306E-06
3 1.132027E+05 3.811967E-05
4 3.206333E+04 1.610238E-04
5 1.045962E+04 5.852210E-04
6 3.775506E+03 1.897502E-03
7 1.472040E+03 5.550909E-03
8 6.099331E+02 1.460584E-02
9 2.652634E+02 3.342974E-02
10 1.198607E+02 6.235722E-02
11 5.544891E+01 7.312435E-02
12 2.498372E+01 -1.911472E-02
13 1.188056E+01 -2.817249E-01
14 5.660311E+00 -4.488151E-01
15 2.495703E+00 9.202696E-02
16 1.177866E+00 7.110117E-01
17 5.200440E-01 4.309274E-01
18 1.159650E-01 2.604589E-02
19 5.893800E-02 -1.101049E-02
20 2.694600E-02 4.106300E-03
S 20
1 3.321857E+06 -2.158944E-07
2 4.974356E+05 -1.678519E-06
3 1.132027E+05 -8.831213E-06
4 3.206333E+04 -3.727769E-05
5 1.045962E+04 -1.356099E-04
6 3.775506E+03 -4.392351E-04
7 1.472040E+03 -1.286948E-03
8 6.099331E+02 -3.382149E-03
9 2.652634E+02 -7.765646E-03
10 1.198607E+02 -1.447985E-02
11 5.544891E+01 -1.715502E-02
12 2.498372E+01 4.610101E-03
13 1.188056E+01 6.827831E-02
14 5.660311E+00 1.161368E-01
15 2.495703E+00 -3.277049E-02
16 1.177866E+00 -2.280000E-01
17 5.200440E-01 -2.793991E-01
18 1.159650E-01 2.771165E-01
19 5.893800E-02 5.852999E-01
20 2.694600E-02 2.963946E-01
S 20
1 3.321857E+06 -4.093416E-07
2 4.974356E+05 -3.258956E-06
3 1.132027E+05 -1.656390E-05
4 3.206333E+04 -7.316689E-05
5 1.045962E+04 -2.512784E-04
6 3.775506E+03 -8.732657E-04
7 1.472040E+03 -2.347654E-03
8 6.099331E+02 -6.853150E-03
9 2.652634E+02 -1.376420E-02
10 1.198607E+02 -3.084679E-02
11 5.544891E+01 -2.562208E-02
12 2.498372E+01 -1.005123E-02
13 1.188056E+01 1.795330E-01
14 5.660311E+00 1.522400E-01
15 2.495703E+00 9.483887E-02
16 1.177866E+00 -1.014876E+00
17 5.200440E-01 2.308810E-01
18 1.159650E-01 2.113321E+00
19 5.893800E-02 -1.253048E+00
20 2.694600E-02 -6.139502E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.694600E-02 1.000000E+00
P 16
1 1.327320E+04 4.300000E-05
2 3.142126E+03 3.840000E-04
3 1.020588E+03 2.210000E-03
4 3.904407E+02 9.678000E-03
5 1.655043E+02 3.393600E-02
6 7.532006E+01 9.591700E-02
7 3.605503E+01 2.088530E-01
8 1.780436E+01 3.306600E-01
9 9.002929E+00 3.323120E-01
10 4.594544E+00 1.581880E-01
11 2.276760E+00 2.225200E-02
12 1.101178E+00 -1.565000E-03
13 5.186380E-01 -1.353000E-03
14 2.005650E-01 -2.650000E-04
15 8.129100E-02 2.900000E-05
16 3.179500E-02 -1.100000E-05
P 16
1 1.327320E+04 -1.500000E-05
2 3.142126E+03 -1.310000E-04
3 1.020588E+03 -7.550000E-04
4 3.904407E+02 -3.325000E-03
5 1.655043E+02 -1.181100E-02
6 7.532006E+01 -3.425600E-02
7 3.605503E+01 -7.736300E-02
8 1.780436E+01 -1.284560E-01
9 9.002929E+00 -1.350780E-01
10 4.594544E+00 2.083800E-02
11 2.276760E+00 3.204990E-01
12 1.101178E+00 4.602600E-01
13 5.186380E-01 2.953460E-01
14 2.005650E-01 4.904600E-02
15 8.129100E-02 -3.824000E-03
16 3.179500E-02 1.585000E-03
P 16
1 1.327320E+04 4.000000E-06
2 3.142126E+03 3.200000E-05
3 1.020588E+03 1.830000E-04
4 3.904407E+02 8.020000E-04
5 1.655043E+02 2.862000E-03
6 7.532006E+01 8.287000E-03
7 3.605503E+01 1.887000E-02
8 1.780436E+01 3.130700E-02
9 9.002929E+00 3.366000E-02
10 4.594544E+00 -9.479000E-03
11 2.276760E+00 -9.231300E-02
12 1.101178E+00 -1.489890E-01
13 5.186380E-01 -8.364400E-02
14 2.005650E-01 2.493390E-01
15 8.129100E-02 5.805150E-01
16 3.179500E-02 3.223800E-01
P 16
1 1.327320E+04 4.000000E-06
2 3.142126E+03 3.900000E-05
3 1.020588E+03 2.230000E-04
4 3.904407E+02 9.960000E-04
5 1.655043E+02 3.498000E-03
6 7.532006E+01 1.029600E-02
7 3.605503E+01 2.296200E-02
8 1.780436E+01 3.920800E-02
9 9.002929E+00 3.994300E-02
10 4.594544E+00 -7.121000E-03
11 2.276760E+00 -1.162250E-01
12 1.101178E+00 -1.694960E-01
13 5.186380E-01 -1.553740E-01
14 2.005650E-01 3.950220E-01
15 8.129100E-02 6.789080E-01
16 3.179500E-02 8.312200E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.179500E-02 1.000000E+00
D 8
1 7.761150E+01 3.595000E-03
2 2.291590E+01 2.521000E-02
3 8.279540E+00 9.478600E-02
4 3.309930E+00 2.303630E-01
5 1.358630E+00 3.528940E-01
6 5.413500E-01 3.704140E-01
7 2.023560E-01 2.457180E-01
8 6.756800E-02 6.099300E-02
D 8
1 7.761150E+01 -3.818000E-03
2 2.291590E+01 -2.671700E-02
3 8.279540E+00 -1.036900E-01
4 3.309930E+00 -2.476890E-01
5 1.358630E+00 -3.115230E-01
6 5.413500E-01 -2.282700E-02
7 2.023560E-01 5.697260E-01
8 6.756800E-02 4.194930E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 6.756800E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.748800E+00 3.900680E-01
2 4.057000E-01 8.008410E-01
basis
2020-01-17 13:57:03 +01:00
CHROMIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 6.177194E+06 4.128667E-06
2 9.249295E+05 3.210767E-05
3 2.104865E+05 1.688416E-04
4 5.962005E+04 7.128520E-04
5 1.945076E+04 2.589325E-03
6 7.022056E+03 8.377350E-03
7 2.738763E+03 2.441725E-02
8 1.135814E+03 6.365135E-02
9 4.950923E+02 1.427618E-01
10 2.247487E+02 2.541275E-01
11 1.053836E+02 3.009512E-01
12 5.019359E+01 1.766513E-01
13 2.224957E+01 6.936709E-02
14 1.098265E+01 1.179579E-01
15 5.383665E+00 8.916187E-02
16 2.343685E+00 1.103630E-02
17 1.105202E+00 -3.546048E-04
18 4.878480E-01 1.057311E-04
19 8.959900E-02 1.114640E-05
20 3.342300E-02 2.661387E-05
S 20
1 6.177194E+06 -2.301772E-06
2 9.249295E+05 -1.789536E-05
3 2.104865E+05 -9.416174E-05
4 5.962005E+04 -3.975074E-04
5 1.945076E+04 -1.447025E-03
6 7.022056E+03 -4.694622E-03
7 2.738763E+03 -1.382387E-02
8 1.135814E+03 -3.674643E-02
9 4.950923E+02 -8.647185E-02
10 2.247487E+02 -1.696735E-01
11 1.053836E+02 -2.507089E-01
12 5.019359E+01 -1.961156E-01
13 2.224957E+01 1.457244E-01
14 1.098265E+01 5.466706E-01
15 5.383665E+00 3.979434E-01
16 2.343685E+00 5.277007E-02
17 1.105202E+00 -4.374537E-03
18 4.878480E-01 3.204035E-04
19 8.959900E-02 -5.142077E-05
20 3.342300E-02 1.584134E-04
S 20
1 6.177194E+06 4.862957E-07
2 9.249295E+05 3.776645E-06
3 2.104865E+05 1.990664E-05
4 5.962005E+04 8.389164E-05
5 1.945076E+04 3.065706E-04
6 7.022056E+03 9.944107E-04
7 2.738763E+03 2.961959E-03
8 1.135814E+03 7.969473E-03
9 4.950923E+02 1.955017E-02
10 2.247487E+02 4.085035E-02
11 1.053836E+02 6.929003E-02
12 5.019359E+01 6.146984E-02
13 2.224957E+01 -6.981302E-02
14 1.098265E+01 -3.517597E-01
15 5.383665E+00 -3.828629E-01
16 2.343685E+00 2.676401E-01
17 1.105202E+00 7.175950E-01
18 4.878480E-01 3.020814E-01
19 8.959900E-02 7.749514E-03
20 3.342300E-02 2.696096E-04
S 20
1 6.177194E+06 -1.102451E-07
2 9.249295E+05 -8.530233E-07
3 2.104865E+05 -4.520358E-06
4 5.962005E+04 -1.891612E-05
5 1.945076E+04 -6.974344E-05
6 7.022056E+03 -2.237867E-04
7 2.738763E+03 -6.754503E-04
8 1.135814E+03 -1.789346E-03
9 4.950923E+02 -4.477858E-03
10 2.247487E+02 -9.140144E-03
11 1.053836E+02 -1.610562E-02
12 5.019359E+01 -1.334870E-02
13 2.224957E+01 1.426027E-02
14 1.098265E+01 8.931690E-02
15 5.383665E+00 8.885279E-02
16 2.343685E+00 -6.368776E-02
17 1.105202E+00 -2.783262E-01
18 4.878480E-01 -1.830071E-01
19 8.959900E-02 6.790937E-01
20 3.342300E-02 4.672953E-01
S 20
1 6.177194E+06 2.179893E-07
2 9.249295E+05 1.612940E-06
3 2.104865E+05 9.111842E-06
4 5.962005E+04 3.500645E-05
5 1.945076E+04 1.435315E-04
6 7.022056E+03 4.035896E-04
7 2.738763E+03 1.425177E-03
8 1.135814E+03 3.114009E-03
9 4.950923E+02 9.814449E-03
10 2.247487E+02 1.474698E-02
11 1.053836E+02 3.911512E-02
12 5.019359E+01 9.170888E-03
13 2.224957E+01 1.559878E-02
14 1.098265E+01 -2.816844E-01
15 5.383665E+00 -6.895261E-03
16 2.343685E+00 -1.769781E-01
17 1.105202E+00 1.443061E+00
18 4.878480E-01 -1.029318E+00
19 8.959900E-02 -1.307667E+00
20 3.342300E-02 1.503842E+00
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.342300E-02 1.000000E+00
P 16
1 1.445420E+04 4.400000E-05
2 3.421676E+03 3.890000E-04
3 1.111387E+03 2.241000E-03
4 4.251918E+02 9.821000E-03
5 1.802623E+02 3.447100E-02
6 8.206117E+01 9.746000E-02
7 3.929726E+01 2.119850E-01
8 1.941959E+01 3.339900E-01
9 9.828899E+00 3.301370E-01
10 5.016810E+00 1.522270E-01
11 2.487091E+00 2.042500E-02
12 1.198780E+00 -1.360000E-03
13 5.586950E-01 -1.195000E-03
14 2.089240E-01 -1.970000E-04
15 8.460800E-02 2.300000E-05
16 3.325800E-02 -9.000000E-06
P 16
1 1.445420E+04 -1.500000E-05
2 3.421676E+03 -1.350000E-04
3 1.111387E+03 -7.770000E-04
4 4.251918E+02 -3.427000E-03
5 1.802623E+02 -1.218900E-02
6 8.206117E+01 -3.538800E-02
7 3.929726E+01 -7.991500E-02
8 1.941959E+01 -1.323350E-01
9 9.828899E+00 -1.354010E-01
10 5.016810E+00 3.200800E-02
11 2.487091E+00 3.338490E-01
12 1.198780E+00 4.617730E-01
13 5.586950E-01 2.812900E-01
14 2.089240E-01 4.184300E-02
15 8.460800E-02 -4.002000E-03
16 3.325800E-02 1.521000E-03
P 16
1 1.445420E+04 4.000000E-06
2 3.421676E+03 3.200000E-05
3 1.111387E+03 1.850000E-04
4 4.251918E+02 8.100000E-04
5 1.802623E+02 2.906000E-03
6 8.206117E+01 8.391000E-03
7 3.929726E+01 1.919300E-02
8 1.941959E+01 3.156400E-02
9 9.828899E+00 3.341700E-02
10 5.016810E+00 -1.290700E-02
11 2.487091E+00 -9.365900E-02
12 1.198780E+00 -1.499770E-01
13 5.586950E-01 -6.723400E-02
14 2.089240E-01 2.707590E-01
15 8.460800E-02 5.758070E-01
16 3.325800E-02 3.011210E-01
P 16
1 1.445420E+04 4.000000E-06
2 3.421676E+03 4.000000E-05
3 1.111387E+03 2.290000E-04
4 4.251918E+02 1.019000E-03
5 1.802623E+02 3.602000E-03
6 8.206117E+01 1.055000E-02
7 3.929726E+01 2.370200E-02
8 1.941959E+01 3.998800E-02
9 9.828899E+00 4.043700E-02
10 5.016810E+00 -1.207400E-02
11 2.487091E+00 -1.189390E-01
12 1.198780E+00 -1.781000E-01
13 5.586950E-01 -1.238650E-01
14 2.089240E-01 4.297220E-01
15 8.460800E-02 6.507860E-01
16 3.325800E-02 6.417100E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.325800E-02 1.000000E+00
D 8
1 8.857680E+01 3.621000E-03
2 2.620450E+01 2.576600E-02
3 9.517470E+00 9.755600E-02
4 3.822480E+00 2.363120E-01
5 1.575120E+00 3.582860E-01
6 6.289280E-01 3.685430E-01
7 2.344240E-01 2.354940E-01
8 7.681500E-02 5.315600E-02
D 8
1 8.857680E+01 -4.122000E-03
2 2.620450E+01 -2.930700E-02
3 9.517470E+00 -1.150620E-01
4 3.822480E+00 -2.730680E-01
5 1.575120E+00 -3.144230E-01
6 6.289280E-01 4.209700E-02
7 2.344240E-01 5.914030E-01
8 7.681500E-02 3.582150E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 7.681500E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.221100E+00 4.235450E-01
2 5.231000E-01 7.741140E-01
basis
2020-01-17 13:57:03 +01:00
MANGANESE
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 3.960805E+06 8.242127E-06
2 5.931155E+05 6.408587E-05
3 1.349768E+05 3.369253E-04
4 3.823067E+04 1.420648E-03
5 1.247154E+04 5.143683E-03
6 4.501743E+03 1.648569E-02
7 1.755212E+03 4.698560E-02
8 7.273039E+02 1.162437E-01
9 3.163678E+02 2.335277E-01
10 1.430098E+02 3.292837E-01
11 6.621805E+01 2.440304E-01
12 2.991896E+01 7.219806E-02
13 1.430318E+01 7.687806E-02
14 6.839451E+00 7.852235E-02
15 3.012374E+00 1.294109E-02
16 1.418808E+00 -3.784873E-04
17 6.236240E-01 -2.503203E-05
18 1.340980E-01 -2.421517E-05
19 6.554800E-02 3.462071E-05
20 2.958400E-02 4.261482E-07
S 20
1 3.960805E+06 -3.936095E-06
2 5.931155E+05 -3.060481E-05
3 1.349768E+05 -1.609626E-04
4 3.823067E+04 -6.792348E-04
5 1.247154E+04 -2.466182E-03
6 4.501743E+03 -7.957629E-03
7 1.755212E+03 -2.307248E-02
8 7.273039E+02 -5.932956E-02
9 3.163678E+02 -1.299451E-01
10 1.430098E+02 -2.212352E-01
11 6.621805E+01 -2.292550E-01
12 2.991896E+01 3.580733E-02
13 1.430318E+01 5.107602E-01
14 6.839451E+00 5.008307E-01
15 3.012374E+00 9.011830E-02
16 1.418808E+00 -6.909909E-03
17 6.236240E-01 -1.912925E-04
18 1.340980E-01 -6.032312E-04
19 6.554800E-02 5.621608E-04
20 2.958400E-02 -1.021109E-04
S 20
1 3.960805E+06 9.462709E-07
2 5.931155E+05 7.360584E-06
3 1.349768E+05 3.869935E-05
4 3.823067E+04 1.635110E-04
5 1.247154E+04 5.941775E-04
6 4.501743E+03 1.927737E-03
7 1.755212E+03 5.641731E-03
8 7.273039E+02 1.487848E-02
9 3.163678E+02 3.414783E-02
10 1.430098E+02 6.405794E-02
11 6.621805E+01 7.557659E-02
12 2.991896E+01 -1.946070E-02
13 1.430318E+01 -2.957874E-01
14 6.839451E+00 -4.521170E-01
15 3.012374E+00 1.224531E-01
16 1.418808E+00 7.169756E-01
17 6.236240E-01 4.092712E-01
18 1.340980E-01 2.221969E-02
19 6.554800E-02 -9.011202E-03
20 2.958400E-02 3.691727E-03
S 20
1 3.960805E+06 -2.095391E-07
2 5.931155E+05 -1.629439E-06
3 1.349768E+05 -8.570592E-06
4 3.823067E+04 -3.619272E-05
5 1.247154E+04 -1.316146E-04
6 4.501743E+03 -4.266810E-04
7 1.755212E+03 -1.250270E-03
8 7.273039E+02 -3.294665E-03
9 3.163678E+02 -7.581860E-03
10 1.430098E+02 -1.422864E-02
11 6.621805E+01 -1.693796E-02
12 2.991896E+01 4.454298E-03
13 1.430318E+01 6.867042E-02
14 6.839451E+00 1.113335E-01
15 3.012374E+00 -3.900820E-02
16 1.418808E+00 -2.215755E-01
17 6.236240E-01 -2.544359E-01
18 1.340980E-01 2.865866E-01
19 6.554800E-02 5.755741E-01
20 2.958400E-02 2.898778E-01
S 20
1 3.960805E+06 -4.121231E-07
2 5.931155E+05 -3.282099E-06
3 1.349768E+05 -1.667433E-05
4 3.823067E+04 -7.369999E-05
5 1.247154E+04 -2.529495E-04
6 4.501743E+03 -8.801425E-04
7 1.755212E+03 -2.365482E-03
8 7.273039E+02 -6.926354E-03
9 3.163678E+02 -1.393851E-02
10 1.430098E+02 -3.143840E-02
11 6.621805E+01 -2.625749E-02
12 2.991896E+01 -1.048313E-02
13 1.430318E+01 1.856472E-01
14 6.839451E+00 1.524839E-01
15 3.012374E+00 7.411368E-02
16 1.418808E+00 -1.018097E+00
17 6.236240E-01 2.980372E-01
18 1.340980E-01 1.971989E+00
19 6.554800E-02 -1.179253E+00
20 2.958400E-02 -5.837703E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.958400E-02 1.000000E+00
P 16
1 1.620586E+04 4.200000E-05
2 3.836274E+03 3.730000E-04
3 1.246048E+03 2.149000E-03
4 4.767535E+02 9.445000E-03
5 2.021895E+02 3.329700E-02
6 9.209487E+01 9.475900E-02
7 4.414720E+01 2.081440E-01
8 2.185468E+01 3.318050E-01
9 1.108596E+01 3.331750E-01
10 5.674108E+00 1.576010E-01
11 2.823170E+00 2.144500E-02
12 1.368621E+00 -2.558000E-03
13 6.444310E-01 -2.027000E-03
14 2.483820E-01 -3.600000E-04
15 9.725500E-02 3.400000E-05
16 3.663300E-02 -1.300000E-05
P 16
1 1.620586E+04 -1.500000E-05
2 3.836274E+03 -1.290000E-04
3 1.246048E+03 -7.480000E-04
4 4.767535E+02 -3.308000E-03
5 2.021895E+02 -1.181100E-02
6 9.209487E+01 -3.453300E-02
7 4.414720E+01 -7.878500E-02
8 2.185468E+01 -1.321830E-01
9 1.108596E+01 -1.371950E-01
10 5.674108E+00 2.707500E-02
11 2.823170E+00 3.288910E-01
12 1.368621E+00 4.572800E-01
13 6.444310E-01 2.889080E-01
14 2.483820E-01 4.743300E-02
15 9.725500E-02 -3.522000E-03
16 3.663300E-02 1.456000E-03
P 16
1 1.620586E+04 3.000000E-06
2 3.836274E+03 3.000000E-05
3 1.246048E+03 1.720000E-04
4 4.767535E+02 7.620000E-04
5 2.021895E+02 2.726000E-03
6 9.209487E+01 7.976000E-03
7 4.414720E+01 1.828700E-02
8 2.185468E+01 3.077600E-02
9 1.108596E+01 3.237300E-02
10 5.674108E+00 -9.978000E-03
11 2.823170E+00 -9.052900E-02
12 1.368621E+00 -1.380040E-01
13 6.444310E-01 -7.796500E-02
14 2.483820E-01 2.295600E-01
15 9.725500E-02 5.761220E-01
16 3.663300E-02 3.485380E-01
P 16
1 1.620586E+04 4.000000E-06
2 3.836274E+03 4.000000E-05
3 1.246048E+03 2.260000E-04
4 4.767535E+02 1.013000E-03
5 2.021895E+02 3.575000E-03
6 9.209487E+01 1.061200E-02
7 4.414720E+01 2.390200E-02
8 2.185468E+01 4.127900E-02
9 1.108596E+01 4.147500E-02
10 5.674108E+00 -9.458000E-03
11 2.823170E+00 -1.236950E-01
12 1.368621E+00 -1.743920E-01
13 6.444310E-01 -1.291700E-01
14 2.483820E-01 4.003480E-01
15 9.725500E-02 6.696460E-01
16 3.663300E-02 8.273200E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.663300E-02 1.000000E+00
D 8
1 1.006630E+02 3.579000E-03
2 2.983360E+01 2.582700E-02
3 1.088940E+01 9.855900E-02
4 4.393580E+00 2.383270E-01
5 1.817820E+00 3.587070E-01
6 7.278270E-01 3.650920E-01
7 2.712950E-01 2.337380E-01
8 8.830900E-02 5.661800E-02
D 8
1 1.006630E+02 -3.454000E-03
2 2.983360E+01 -2.492500E-02
3 1.088940E+01 -9.763500E-02
4 4.393580E+00 -2.366920E-01
5 1.817820E+00 -2.923500E-01
6 7.278270E-01 -4.973000E-03
7 2.712950E-01 5.065880E-01
8 8.830900E-02 4.979510E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 8.830900E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.703200E+00 4.267760E-01
2 6.438000E-01 7.697990E-01
basis
2020-01-17 13:57:03 +01:00
IRON
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 4.316265E+06 8.048803E-06
2 6.463424E+05 6.258306E-05
3 1.470897E+05 3.290239E-04
4 4.166152E+04 1.387355E-03
5 1.359077E+04 5.023256E-03
6 4.905750E+03 1.610140E-02
7 1.912746E+03 4.590034E-02
8 7.926043E+02 1.136154E-01
9 3.448065E+02 2.283869E-01
10 1.558999E+02 3.221159E-01
11 7.223091E+01 2.383661E-01
12 3.272506E+01 7.404667E-02
13 1.566762E+01 9.214197E-02
14 7.503483E+00 9.339790E-02
15 3.312223E+00 1.573965E-02
16 1.558471E+00 -4.186682E-04
17 6.839140E-01 5.376318E-05
18 1.467570E-01 -3.816654E-05
19 7.058300E-02 4.319603E-05
20 3.144900E-02 -3.401019E-06
S 20
1 4.316265E+06 -4.155954E-06
2 6.463424E+05 -3.231401E-05
3 1.470897E+05 -1.699525E-04
4 4.166152E+04 -7.171369E-04
5 1.359077E+04 -2.603625E-03
6 4.905750E+03 -8.399109E-03
7 1.912746E+03 -2.434109E-02
8 7.926043E+02 -6.251948E-02
9 3.448065E+02 -1.365929E-01
10 1.558999E+02 -2.312707E-01
11 7.223091E+01 -2.383734E-01
12 3.272506E+01 3.123837E-02
13 1.566762E+01 5.086818E-01
14 7.503483E+00 4.987695E-01
15 3.312223E+00 9.033552E-02
16 1.558471E+00 -6.005337E-03
17 6.839140E-01 2.312454E-04
18 1.467570E-01 -5.643680E-04
19 7.058300E-02 4.992260E-04
20 3.144900E-02 -1.015293E-04
S 20
1 4.316265E+06 9.532178E-07
2 6.463424E+05 7.414605E-06
3 1.470897E+05 3.898393E-05
4 4.166152E+04 1.647152E-04
5 1.359077E+04 5.985980E-04
6 4.905750E+03 1.942390E-03
7 1.912746E+03 5.687237E-03
8 7.926043E+02 1.501329E-02
9 3.448065E+02 3.452455E-02
10 1.558999E+02 6.495820E-02
11 7.223091E+01 7.716194E-02
12 3.272506E+01 -1.873411E-02
13 1.566762E+01 -3.009185E-01
14 7.503483E+00 -4.554661E-01
15 3.312223E+00 1.286463E-01
16 1.558471E+00 7.183316E-01
17 6.839140E-01 4.051743E-01
18 1.467570E-01 2.168227E-02
19 7.058300E-02 -8.343566E-03
20 3.144900E-02 3.658979E-03
S 20
1 4.316265E+06 -2.063008E-07
2 6.463424E+05 -1.604169E-06
3 1.470897E+05 -8.438437E-06
4 4.166152E+04 -3.563151E-05
5 1.359077E+04 -1.295998E-04
6 4.905750E+03 -4.201534E-04
7 1.912746E+03 -1.231954E-03
8 7.926043E+02 -3.248922E-03
9 3.448065E+02 -7.493717E-03
10 1.558999E+02 -1.410102E-02
11 7.223091E+01 -1.691600E-02
12 3.272506E+01 4.218996E-03
13 1.566762E+01 6.833810E-02
14 7.503483E+00 1.098201E-01
15 3.312223E+00 -4.009005E-02
16 1.558471E+00 -2.174739E-01
17 6.839140E-01 -2.465135E-01
18 1.467570E-01 2.731435E-01
19 7.058300E-02 5.748321E-01
20 3.144900E-02 3.012713E-01
S 20
1 4.316265E+06 -4.009367E-07
2 6.463424E+05 -3.189255E-06
3 1.470897E+05 -1.623079E-05
4 4.166152E+04 -7.157920E-05
5 1.359077E+04 -2.463958E-04
6 4.905750E+03 -8.544907E-04
7 1.912746E+03 -2.307593E-03
8 7.926043E+02 -6.728292E-03
9 3.448065E+02 -1.366165E-02
10 1.558999E+02 -3.062240E-02
11 7.223091E+01 -2.631137E-02
12 3.272506E+01 -9.760183E-03
13 1.566762E+01 1.801906E-01
14 7.503483E+00 1.529634E-01
15 3.312223E+00 5.505413E-02
16 1.558471E+00 -9.551364E-01
17 6.839140E-01 2.586813E-01
18 1.467570E-01 1.834049E+00
19 7.058300E-02 -9.333240E-01
20 3.144900E-02 -6.981605E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.144900E-02 1.000000E+00
P 16
1 1.774569E+04 4.100000E-05
2 4.200721E+03 3.690000E-04
3 1.364429E+03 2.129000E-03
4 5.220806E+02 9.369000E-03
5 2.214595E+02 3.309700E-02
6 1.009096E+02 9.443100E-02
7 4.840115E+01 2.080770E-01
8 2.398536E+01 3.323330E-01
9 1.218250E+01 3.329870E-01
10 6.242298E+00 1.568430E-01
11 3.110944E+00 2.154900E-02
12 1.509958E+00 -2.095000E-03
13 7.108450E-01 -1.739000E-03
14 2.731900E-01 -3.000000E-04
15 1.042330E-01 2.900000E-05
16 3.829100E-02 -1.100000E-05
P 16
1 1.774569E+04 -1.500000E-05
2 4.200721E+03 -1.300000E-04
3 1.364429E+03 -7.510000E-04
4 5.220806E+02 -3.329000E-03
5 2.214595E+02 -1.191200E-02
6 1.009096E+02 -3.493300E-02
7 4.840115E+01 -7.998900E-02
8 2.398536E+01 -1.346360E-01
9 1.218250E+01 -1.385980E-01
10 6.242298E+00 3.027800E-02
11 3.110944E+00 3.332160E-01
12 1.509958E+00 4.561530E-01
13 7.108450E-01 2.850510E-01
14 2.731900E-01 4.614400E-02
15 1.042330E-01 -3.249000E-03
16 3.829100E-02 1.357000E-03
P 16
1 1.774569E+04 3.000000E-06
2 4.200721E+03 2.900000E-05
3 1.364429E+03 1.650000E-04
4 5.220806E+02 7.340000E-04
5 2.214595E+02 2.626000E-03
6 1.009096E+02 7.725000E-03
7 4.840115E+01 1.773300E-02
8 2.398536E+01 3.005500E-02
9 1.218250E+01 3.109400E-02
10 6.242298E+00 -1.004800E-02
11 3.110944E+00 -8.830600E-02
12 1.509958E+00 -1.298240E-01
13 7.108450E-01 -7.693700E-02
14 2.731900E-01 2.126610E-01
15 1.042330E-01 5.730610E-01
16 3.829100E-02 3.696510E-01
P 16
1 1.774569E+04 5.000000E-06
2 4.200721E+03 4.200000E-05
3 1.364429E+03 2.410000E-04
4 5.220806E+02 1.085000E-03
5 2.214595E+02 3.831000E-03
6 1.009096E+02 1.142300E-02
7 4.840115E+01 2.579200E-02
8 2.398536E+01 4.481800E-02
9 1.218250E+01 4.459800E-02
10 6.242298E+00 -1.117700E-02
11 3.110944E+00 -1.381340E-01
12 1.509958E+00 -1.882850E-01
13 7.108450E-01 -1.073990E-01
14 2.731900E-01 4.448630E-01
15 1.042330E-01 6.402390E-01
16 3.829100E-02 6.445700E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.829100E-02 1.000000E+00
D 8
1 1.133440E+02 3.530000E-03
2 3.364140E+01 2.578400E-02
3 1.233100E+01 9.911900E-02
4 4.994780E+00 2.390730E-01
5 2.072800E+00 3.571990E-01
6 8.307530E-01 3.621880E-01
7 3.091780E-01 2.364610E-01
8 1.001300E-01 6.011800E-02
D 8
1 1.133440E+02 -3.890000E-03
2 3.364140E+01 -2.844200E-02
3 1.233100E+01 -1.124290E-01
4 4.994780E+00 -2.742570E-01
5 2.072800E+00 -3.155460E-01
6 8.307530E-01 5.710900E-02
7 3.091780E-01 5.636040E-01
8 1.001300E-01 3.846370E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.001300E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.224300E+00 4.222490E-01
2 7.758000E-01 7.714680E-01
basis
2020-01-17 13:57:03 +01:00
COBALT
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 4.675675E+06 7.979026E-06
2 7.001615E+05 6.204071E-05
3 1.593373E+05 3.261735E-04
4 4.513046E+04 1.375360E-03
5 1.472238E+04 4.979997E-03
6 5.314222E+03 1.596434E-02
7 2.072018E+03 4.552086E-02
8 8.586188E+02 1.127385E-01
9 3.735497E+02 2.268262E-01
10 1.689229E+02 3.203074E-01
11 7.829639E+01 2.374021E-01
12 3.552123E+01 7.477686E-02
13 1.704144E+01 9.581872E-02
14 8.173000E+00 9.649911E-02
15 3.610318E+00 1.623362E-02
16 1.697047E+00 -4.535497E-04
17 7.435320E-01 5.113519E-05
18 1.583440E-01 -4.174508E-05
19 7.503600E-02 4.027577E-05
20 3.309100E-02 -5.789067E-06
S 20
1 4.675675E+06 -4.200240E-06
2 7.001615E+05 -3.265831E-05
3 1.593373E+05 -1.717644E-04
4 4.513046E+04 -7.247853E-04
5 1.472238E+04 -2.631462E-03
6 5.314222E+03 -8.489272E-03
7 2.072018E+03 -2.460619E-02
8 8.586188E+02 -6.322059E-02
9 3.735497E+02 -1.381957E-01
10 1.689229E+02 -2.340680E-01
11 7.829639E+01 -2.415002E-01
12 3.552123E+01 3.035312E-02
13 1.704144E+01 5.101341E-01
14 8.173000E+00 4.974939E-01
15 3.610318E+00 8.970746E-02
16 1.697047E+00 -5.941034E-03
17 7.435320E-01 2.175362E-04
18 1.583440E-01 -5.480155E-04
19 7.503600E-02 4.525804E-04
20 3.309100E-02 -1.066748E-04
S 20
1 4.675675E+06 9.592692E-07
2 7.001615E+05 7.461851E-06
3 1.593373E+05 3.923137E-05
4 4.513046E+04 1.657706E-04
5 1.472238E+04 6.024335E-04
6 5.314222E+03 1.955217E-03
7 2.072018E+03 5.726326E-03
8 8.586188E+02 1.512984E-02
9 3.735497E+02 3.483973E-02
10 1.689229E+02 6.570351E-02
11 7.829639E+01 7.831503E-02
12 3.552123E+01 -1.877037E-02
13 1.704144E+01 -3.062663E-01
14 8.173000E+00 -4.566429E-01
15 3.610318E+00 1.378169E-01
16 1.697047E+00 7.193676E-01
17 7.435320E-01 3.992579E-01
18 1.583440E-01 2.079933E-02
19 7.503600E-02 -7.820663E-03
20 3.309100E-02 3.533911E-03
S 20
1 4.675675E+06 -2.028840E-07
2 7.001615E+05 -1.577580E-06
3 1.593373E+05 -8.298813E-06
4 4.513046E+04 -3.504154E-05
5 1.472238E+04 -1.274655E-04
6 5.314222E+03 -4.132695E-04
7 2.072018E+03 -1.212261E-03
8 8.586188E+02 -3.199318E-03
9 3.735497E+02 -7.390972E-03
10 1.689229E+02 -1.393649E-02
11 7.829639E+01 -1.678575E-02
12 3.552123E+01 4.149856E-03
13 1.704144E+01 6.797646E-02
14 8.173000E+00 1.075807E-01
15 3.610318E+00 -4.166022E-02
16 1.697047E+00 -2.128044E-01
17 7.435320E-01 -2.381360E-01
18 1.583440E-01 2.650788E-01
19 7.503600E-02 5.722774E-01
20 3.309100E-02 3.091556E-01
S 20
1 4.675675E+06 -3.863053E-07
2 7.001615E+05 -3.068788E-06
3 1.593373E+05 -1.564826E-05
4 4.513046E+04 -6.883588E-05
5 1.472238E+04 -2.377367E-04
6 5.314222E+03 -8.213173E-04
7 2.072018E+03 -2.229630E-03
8 8.586188E+02 -6.467841E-03
9 3.735497E+02 -1.325463E-02
10 1.689229E+02 -2.946686E-02
11 7.829639E+01 -2.599066E-02
12 3.552123E+01 -8.499807E-03
13 1.704144E+01 1.727316E-01
14 8.173000E+00 1.512189E-01
15 3.610318E+00 3.554509E-02
16 1.697047E+00 -8.829353E-01
17 7.435320E-01 2.143530E-01
18 1.583440E-01 1.711865E+00
19 7.503600E-02 -7.140037E-01
20 3.309100E-02 -8.027727E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.309100E-02 1.000000E+00
P 16
1 1.926778E+04 4.100000E-05
2 4.560986E+03 3.690000E-04
3 1.481436E+03 2.128000E-03
4 5.668671E+02 9.372000E-03
5 2.404910E+02 3.315500E-02
6 1.096105E+02 9.475200E-02
7 5.259491E+01 2.090930E-01
8 2.608361E+01 3.337220E-01
9 1.326143E+01 3.322080E-01
10 6.799778E+00 1.546130E-01
11 3.393414E+00 2.090200E-02
12 1.648766E+00 -2.024000E-03
13 7.762820E-01 -1.697000E-03
14 2.980030E-01 -2.800000E-04
15 1.136180E-01 2.600000E-05
16 4.162400E-02 -1.000000E-05
P 16
1 1.926778E+04 -1.500000E-05
2 4.560986E+03 -1.310000E-04
3 1.481436E+03 -7.580000E-04
4 5.668671E+02 -3.363000E-03
5 2.404910E+02 -1.205400E-02
6 1.096105E+02 -3.542400E-02
7 5.259491E+01 -8.128700E-02
8 2.608361E+01 -1.369080E-01
9 1.326143E+01 -1.390190E-01
10 6.799778E+00 3.546800E-02
11 3.393414E+00 3.384980E-01
12 1.648766E+00 4.544330E-01
13 7.762820E-01 2.797930E-01
14 2.980030E-01 4.477600E-02
15 1.136180E-01 -3.151000E-03
16 4.162400E-02 1.317000E-03
P 16
1 1.926778E+04 -3.000000E-06
2 4.560986E+03 -2.900000E-05
3 1.481436E+03 -1.670000E-04
4 5.668671E+02 -7.420000E-04
5 2.404910E+02 -2.662000E-03
6 1.096105E+02 -7.841000E-03
7 5.259491E+01 -1.805100E-02
8 2.608361E+01 -3.058000E-02
9 1.326143E+01 -3.131200E-02
10 6.799778E+00 1.131100E-02
11 3.393414E+00 8.999000E-02
12 1.648766E+00 1.307330E-01
13 7.762820E-01 7.180800E-02
14 2.980030E-01 -2.216580E-01
15 1.136180E-01 -5.710250E-01
16 4.162400E-02 -3.637890E-01
P 16
1 1.926778E+04 5.000000E-06
2 4.560986E+03 4.500000E-05
3 1.481436E+03 2.550000E-04
4 5.668671E+02 1.144000E-03
5 2.404910E+02 4.061000E-03
6 1.096105E+02 1.209500E-02
7 5.259491E+01 2.747600E-02
8 2.608361E+01 4.755700E-02
9 1.326143E+01 4.730200E-02
10 6.799778E+00 -1.441800E-02
11 3.393414E+00 -1.500620E-01
12 1.648766E+00 -1.990920E-01
13 7.762820E-01 -7.978300E-02
14 2.980030E-01 4.590350E-01
15 1.136180E-01 6.174950E-01
16 4.162400E-02 6.469000E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 4.162400E-02 1.000000E+00
D 8
1 1.262640E+02 3.510000E-03
2 3.752260E+01 2.588400E-02
3 1.380210E+01 1.000580E-01
4 5.609270E+00 2.405470E-01
5 2.333690E+00 3.568430E-01
6 9.364150E-01 3.595790E-01
7 3.482370E-01 2.366290E-01
8 1.123530E-01 6.212900E-02
D 8
1 1.262640E+02 -4.067000E-03
2 3.752260E+01 -3.005300E-02
3 1.380210E+01 -1.196200E-01
4 5.609270E+00 -2.915130E-01
5 2.333690E+00 -3.180480E-01
6 9.364150E-01 9.169800E-02
7 3.482370E-01 5.608230E-01
8 1.123530E-01 3.586780E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.123530E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.772400E+00 4.239660E-01
2 9.170000E-01 7.684290E-01
basis
2020-01-17 13:57:03 +01:00
NICKEL
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 5.045991E+06 8.208996E-06
2 7.556142E+05 6.382884E-05
3 1.719568E+05 3.355800E-04
4 4.870479E+04 1.415075E-03
5 1.588841E+04 5.124444E-03
6 5.735123E+03 1.643256E-02
7 2.236137E+03 4.689398E-02
8 9.266468E+02 1.163534E-01
9 4.031743E+02 2.350511E-01
10 1.823476E+02 3.350184E-01
11 8.454885E+01 2.534779E-01
12 3.839634E+01 7.300901E-02
13 1.845859E+01 6.184244E-02
14 8.863548E+00 6.302956E-02
15 3.916227E+00 1.008063E-02
16 1.838870E+00 -2.244528E-04
17 8.043620E-01 -5.932767E-05
18 1.697970E-01 -1.158562E-05
19 7.930600E-02 8.115109E-06
20 3.467700E-02 -1.681699E-06
S 20
1 5.045991E+06 -3.657849E-06
2 7.556142E+05 -2.844094E-05
3 1.719568E+05 -1.495928E-04
4 4.870479E+04 -6.313009E-04
5 1.588841E+04 -2.293052E-03
6 5.735123E+03 -7.405123E-03
7 2.236137E+03 -2.152032E-02
8 9.266468E+02 -5.560974E-02
9 4.031743E+02 -1.230176E-01
10 1.823476E+02 -2.130104E-01
11 8.454885E+01 -2.265837E-01
12 3.839634E+01 3.546796E-02
13 1.845859E+01 5.181697E-01
14 8.863548E+00 5.025630E-01
15 3.916227E+00 8.955674E-02
16 1.838870E+00 -7.031311E-03
17 8.043620E-01 -4.339167E-04
18 1.697970E-01 -5.831711E-04
19 7.930600E-02 4.228788E-04
20 3.467700E-02 -1.266714E-04
S 20
1 5.045991E+06 9.594149E-07
2 7.556142E+05 7.462614E-06
3 1.719568E+05 3.923843E-05
4 4.870479E+04 1.657868E-04
5 1.588841E+04 6.025905E-04
6 5.735123E+03 1.955662E-03
7 2.236137E+03 5.730391E-03
8 9.266468E+02 1.514756E-02
9 4.031743E+02 3.493499E-02
10 1.823476E+02 6.598072E-02
11 8.454885E+01 7.893083E-02
12 3.839634E+01 -1.906249E-02
13 1.845859E+01 -3.095921E-01
14 8.863548E+00 -4.558610E-01
15 3.916227E+00 1.482931E-01
16 1.838870E+00 7.134039E-01
17 8.043620E-01 3.976063E-01
18 1.697970E-01 2.295523E-02
19 7.930600E-02 -9.151758E-03
20 3.467700E-02 3.875414E-03
S 20
1 5.045991E+06 -2.013753E-07
2 7.556142E+05 -1.565832E-06
3 1.719568E+05 -8.237182E-06
4 4.870479E+04 -3.478105E-05
5 1.588841E+04 -1.265265E-04
6 5.735123E+03 -4.102589E-04
7 2.236137E+03 -1.203834E-03
8 9.266468E+02 -3.179062E-03
9 4.031743E+02 -7.353828E-03
10 1.823476E+02 -1.389022E-02
11 8.454885E+01 -1.677875E-02
12 3.839634E+01 4.163378E-03
13 1.845859E+01 6.814703E-02
14 8.863548E+00 1.061029E-01
15 3.916227E+00 -4.339980E-02
16 1.838870E+00 -2.094950E-01
17 8.043620E-01 -2.310271E-01
18 1.697970E-01 2.590532E-01
19 7.930600E-02 5.691426E-01
20 3.467700E-02 3.158125E-01
S 20
1 5.045991E+06 -3.924245E-07
2 7.556142E+05 -3.113909E-06
3 1.719568E+05 -1.590447E-05
4 4.870479E+04 -6.981394E-05
5 1.588841E+04 -2.417848E-04
6 5.735123E+03 -8.326195E-04
7 2.236137E+03 -2.270294E-03
8 9.266468E+02 -6.557427E-03
9 4.031743E+02 -1.354288E-02
10 1.823476E+02 -2.989768E-02
11 8.454885E+01 -2.693106E-02
12 3.839634E+01 -7.827693E-03
13 1.845859E+01 1.741667E-01
14 8.863548E+00 1.595468E-01
15 3.916227E+00 1.995550E-02
16 1.838870E+00 -8.897000E-01
17 8.043620E-01 2.486892E-01
18 1.697970E-01 1.613012E+00
19 7.930600E-02 -5.990277E-01
20 3.467700E-02 -8.369078E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.467700E-02 1.000000E+00
P 16
1 2.102792E+04 4.100000E-05
2 4.977560E+03 3.630000E-04
3 1.616740E+03 2.097000E-03
4 6.186718E+02 9.250000E-03
5 2.625183E+02 3.279600E-02
6 1.196907E+02 9.400400E-02
7 5.746585E+01 2.082800E-01
8 2.852829E+01 3.336540E-01
9 1.452148E+01 3.329040E-01
10 7.453850E+00 1.553720E-01
11 3.723553E+00 2.085900E-02
12 1.809813E+00 -2.440000E-03
13 8.513360E-01 -1.998000E-03
14 3.248140E-01 -3.380000E-04
15 1.195220E-01 3.500000E-05
16 4.236600E-02 -1.200000E-05
P 16
1 2.102792E+04 -1.500000E-05
2 4.977560E+03 -1.290000E-04
3 1.616740E+03 -7.490000E-04
4 6.186718E+02 -3.328000E-03
5 2.625183E+02 -1.194700E-02
6 1.196907E+02 -3.524200E-02
7 5.746585E+01 -8.120400E-02
8 2.852829E+01 -1.374930E-01
9 1.452148E+01 -1.392260E-01
10 7.453850E+00 3.601600E-02
11 3.723553E+00 3.391280E-01
12 1.809813E+00 4.504720E-01
13 8.513360E-01 2.817830E-01
14 3.248140E-01 4.789800E-02
15 1.195220E-01 -2.987000E-03
16 4.236600E-02 1.309000E-03
P 16
1 2.102792E+04 3.000000E-06
2 4.977560E+03 2.600000E-05
3 1.616740E+03 1.520000E-04
4 6.186718E+02 6.780000E-04
5 2.625183E+02 2.427000E-03
6 1.196907E+02 7.201000E-03
7 5.746585E+01 1.657800E-02
8 2.852829E+01 2.839200E-02
9 1.452148E+01 2.859900E-02
10 7.453850E+00 -1.013200E-02
11 3.723553E+00 -8.291200E-02
12 1.809813E+00 -1.159980E-01
13 8.513360E-01 -7.279500E-02
14 3.248140E-01 1.956400E-01
15 1.195220E-01 5.670990E-01
16 4.236600E-02 3.952700E-01
P 16
1 2.102792E+04 6.000000E-06
2 4.977560E+03 5.300000E-05
3 1.616740E+03 3.050000E-04
4 6.186718E+02 1.364000E-03
5 2.625183E+02 4.876000E-03
6 1.196907E+02 1.450300E-02
7 5.746585E+01 3.329600E-02
8 2.852829E+01 5.748200E-02
9 1.452148E+01 5.870200E-02
10 7.453850E+00 -1.990400E-02
11 3.723553E+00 -1.946950E-01
12 1.809813E+00 -2.396130E-01
13 8.513360E-01 -2.232000E-03
14 3.248140E-01 5.214350E-01
15 1.195220E-01 5.455400E-01
16 4.236600E-02 4.362200E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 4.236600E-02 1.000000E+00
D 8
1 1.402527E+02 3.376000E-03
2 4.172610E+01 2.514100E-02
3 1.539810E+01 9.774600E-02
4 6.277100E+00 2.347090E-01
5 2.618500E+00 3.469450E-01
6 1.052600E+00 3.510680E-01
7 3.916000E-01 2.502550E-01
8 1.262000E-01 1.000820E-01
D 8
1 1.402527E+02 -3.495000E-03
2 4.172610E+01 -2.601500E-02
3 1.539810E+01 -1.038760E-01
4 6.277100E+00 -2.520700E-01
5 2.618500E+00 -2.945800E-01
6 1.052600E+00 1.152000E-03
7 3.916000E-01 4.385890E-01
8 1.262000E-01 5.436260E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.262000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 4.345500E+00 4.174290E-01
2 1.068000E+00 7.714830E-01
basis
2020-01-17 13:57:03 +01:00
COPPER
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 5.430321E+06 7.801026E-06
2 8.131665E+05 6.065666E-05
3 1.850544E+05 3.188964E-04
4 5.241466E+04 1.344687E-03
5 1.709868E+04 4.869050E-03
6 6.171994E+03 1.561013E-02
7 2.406481E+03 4.452077E-02
8 9.972584E+02 1.103111E-01
9 4.339289E+02 2.220342E-01
10 1.962869E+02 3.133739E-01
11 9.104280E+01 2.315121E-01
12 4.138425E+01 7.640920E-02
13 1.993278E+01 1.103818E-01
14 9.581891E+00 1.094372E-01
15 4.234516E+00 1.836311E-02
16 1.985814E+00 -6.043084E-04
17 8.670830E-01 5.092245E-05
18 1.813390E-01 -5.540730E-05
19 8.365700E-02 3.969482E-05
20 3.626700E-02 -1.269538E-05
S 20
1 5.430321E+06 -4.404706E-06
2 8.131665E+05 -3.424801E-05
3 1.850544E+05 -1.801238E-04
4 5.241466E+04 -7.600455E-04
5 1.709868E+04 -2.759348E-03
6 6.171994E+03 -8.900970E-03
7 2.406481E+03 -2.579378E-02
8 9.972584E+02 -6.623861E-02
9 4.339289E+02 -1.445927E-01
10 1.962869E+02 -2.440110E-01
11 9.104280E+01 -2.504837E-01
12 4.138425E+01 2.852577E-02
13 1.993278E+01 5.115874E-01
14 9.581891E+00 4.928061E-01
15 4.234516E+00 8.788437E-02
16 1.985814E+00 -5.820281E-03
17 8.670830E-01 2.013508E-04
18 1.813390E-01 -5.182553E-04
19 8.365700E-02 3.731503E-04
20 3.626700E-02 -1.193171E-04
S 20
1 5.430321E+06 9.704682E-07
2 8.131665E+05 7.549245E-06
3 1.850544E+05 3.968892E-05
4 5.241466E+04 1.677200E-04
5 1.709868E+04 6.095101E-04
6 6.171994E+03 1.978846E-03
7 2.406481E+03 5.798049E-03
8 9.972584E+02 1.534158E-02
9 4.339289E+02 3.540484E-02
10 1.962869E+02 6.702098E-02
11 9.104280E+01 8.026945E-02
12 4.138425E+01 -1.927231E-02
13 1.993278E+01 -3.160129E-01
14 9.581891E+00 -4.573162E-01
15 4.234516E+00 1.550841E-01
16 1.985814E+00 7.202872E-01
17 8.670830E-01 3.885122E-01
18 1.813390E-01 1.924326E-02
19 8.365700E-02 -7.103807E-03
20 3.626700E-02 3.272906E-03
S 20
1 5.430321E+06 -1.959354E-07
2 8.131665E+05 -1.523472E-06
3 1.850544E+05 -8.014808E-06
4 5.241466E+04 -3.383992E-05
5 1.709868E+04 -1.231191E-04
6 6.171994E+03 -3.992085E-04
7 2.406481E+03 -1.171900E-03
8 9.972584E+02 -3.096141E-03
9 4.339289E+02 -7.171993E-03
10 1.962869E+02 -1.356621E-02
11 9.104280E+01 -1.643989E-02
12 4.138425E+01 4.107628E-03
13 1.993278E+01 6.693964E-02
14 9.581891E+00 1.028221E-01
15 4.234516E+00 -4.422945E-02
16 1.985814E+00 -2.031191E-01
17 8.670830E-01 -2.230022E-01
18 1.813390E-01 2.517975E-01
19 8.365700E-02 5.650091E-01
20 3.626700E-02 3.247243E-01
S 20
1 5.430321E+06 -3.532229E-07
2 8.131665E+05 -2.798812E-06
3 1.850544E+05 -1.432517E-05
4 5.241466E+04 -6.270946E-05
5 1.709868E+04 -2.179490E-04
6 6.171994E+03 -7.474316E-04
7 2.406481E+03 -2.049271E-03
8 9.972584E+02 -5.885203E-03
9 4.339289E+02 -1.226885E-02
10 1.962869E+02 -2.683147E-02
11 9.104280E+01 -2.479261E-02
12 4.138425E+01 -5.984746E-03
13 1.993278E+01 1.557124E-01
14 9.581891E+00 1.436683E-01
15 4.234516E+00 8.374103E-03
16 1.985814E+00 -7.460711E-01
17 8.670830E-01 1.244367E-01
18 1.813390E-01 1.510110E+00
19 8.365700E-02 -3.477122E-01
20 3.626700E-02 -9.774169E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.626700E-02 1.000000E+00
P 16
1 2.276057E+04 4.000000E-05
2 5.387679E+03 3.610000E-04
3 1.749945E+03 2.083000E-03
4 6.696653E+02 9.197000E-03
5 2.841948E+02 3.266000E-02
6 1.296077E+02 9.379500E-02
7 6.225415E+01 2.082740E-01
8 3.092964E+01 3.339930E-01
9 1.575827E+01 3.324930E-01
10 8.094211E+00 1.547280E-01
11 4.046921E+00 2.127100E-02
12 1.967869E+00 -1.690000E-03
13 9.252950E-01 -1.516000E-03
14 3.529920E-01 -2.420000E-04
15 1.273070E-01 2.300000E-05
16 4.435600E-02 -9.000000E-06
P 16
1 2.276057E+04 -1.500000E-05
2 5.387679E+03 -1.310000E-04
3 1.749945E+03 -7.550000E-04
4 6.696653E+02 -3.359000E-03
5 2.841948E+02 -1.208100E-02
6 1.296077E+02 -3.570300E-02
7 6.225415E+01 -8.250200E-02
8 3.092964E+01 -1.398900E-01
9 1.575827E+01 -1.407290E-01
10 8.094211E+00 3.876600E-02
11 4.046921E+00 3.426950E-01
12 1.967869E+00 4.523100E-01
13 9.252950E-01 2.770540E-01
14 3.529920E-01 4.388500E-02
15 1.273070E-01 -2.802000E-03
16 4.435600E-02 1.152000E-03
P 16
1 2.276057E+04 3.000000E-06
2 5.387679E+03 2.500000E-05
3 1.749945E+03 1.470000E-04
4 6.696653E+02 6.560000E-04
5 2.841948E+02 2.351000E-03
6 1.296077E+02 7.004000E-03
7 6.225415E+01 1.613100E-02
8 3.092964E+01 2.777000E-02
9 1.575827E+01 2.756700E-02
10 8.094211E+00 -1.011500E-02
11 4.046921E+00 -8.100900E-02
12 1.967869E+00 -1.104090E-01
13 9.252950E-01 -7.173200E-02
14 3.529920E-01 1.879300E-01
15 1.273070E-01 5.646290E-01
16 4.435600E-02 4.070000E-01
P 16
1 2.276057E+04 5.000000E-06
2 5.387679E+03 4.900000E-05
3 1.749945E+03 2.780000E-04
4 6.696653E+02 1.253000E-03
5 2.841948E+02 4.447000E-03
6 1.296077E+02 1.337000E-02
7 6.225415E+01 3.046900E-02
8 3.092964E+01 5.344700E-02
9 1.575827E+01 5.263900E-02
10 8.094211E+00 -1.688100E-02
11 4.046921E+00 -1.794480E-01
12 1.967869E+00 -2.095880E-01
13 9.252950E-01 -3.963300E-02
14 3.529920E-01 5.021300E-01
15 1.273070E-01 5.811110E-01
16 4.435600E-02 4.566600E-02
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 4.435600E-02 1.000000E+00
D 8
1 1.738970E+02 2.700000E-03
2 5.188690E+01 2.090900E-02
3 1.934190E+01 8.440800E-02
4 7.975720E+00 2.139990E-01
5 3.398230E+00 3.359800E-01
6 1.409320E+00 3.573010E-01
7 5.488580E-01 2.645780E-01
8 1.901990E-01 1.039720E-01
D 8
1 1.738970E+02 -3.363000E-03
2 5.188690E+01 -2.607900E-02
3 1.934190E+01 -1.082310E-01
4 7.975720E+00 -2.822170E-01
5 3.398230E+00 -3.471900E-01
6 1.409320E+00 2.671100E-02
7 5.488580E-01 4.920470E-01
8 1.901990E-01 4.384220E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.901990E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 5.028600E+00 4.242800E-01
2 1.259400E+00 7.630250E-01
basis
2020-01-17 13:57:03 +01:00
ZINC
clean up basis sets
2020-10-26 14:52:11 +01:00
S 20
1 5.820021E+06 8.549241E-06
2 8.715234E+05 6.647410E-05
3 1.983350E+05 3.494962E-04
4 5.617631E+04 1.473832E-03
5 1.832582E+04 5.338330E-03
6 6.614955E+03 1.712708E-02
7 2.579199E+03 4.894085E-02
8 1.068849E+03 1.217934E-01
9 4.651045E+02 2.476589E-01
10 2.104130E+02 3.582431E-01
11 9.761629E+01 2.798174E-01
12 4.438020E+01 6.857491E-02
13 2.142308E+01 -1.311092E-03
14 1.030891E+01 1.914001E-03
15 4.553645E+00 -8.759220E-04
16 2.132821E+00 3.740096E-04
17 9.296970E-01 -1.401399E-04
18 1.921470E-01 4.757132E-05
19 8.759500E-02 -3.642711E-05
20 3.770200E-02 1.153248E-05
S 20
1 5.820021E+06 -2.640069E-06
2 8.715234E+05 -2.052720E-05
3 1.983350E+05 -1.079859E-04
4 5.617631E+04 -4.558577E-04
5 1.832582E+04 -1.657758E-03
6 6.614955E+03 -5.368492E-03
7 2.579199E+03 -1.571249E-02
8 1.068849E+03 -4.122558E-02
9 4.651045E+02 -9.406459E-02
10 2.104130E+02 -1.719954E-01
11 9.761629E+01 -1.958523E-01
12 4.438020E+01 4.532907E-02
13 2.142308E+01 5.244442E-01
14 1.030891E+01 5.006142E-01
15 4.553645E+00 8.945527E-02
16 2.132821E+00 -2.146262E-03
17 9.296970E-01 2.112113E-03
18 1.921470E-01 -4.133980E-04
19 8.759500E-02 3.209752E-04
20 3.770200E-02 -1.016140E-04
S 20
1 5.820021E+06 9.967103E-07
2 8.715234E+05 7.754163E-06
3 1.983350E+05 4.076019E-05
4 5.617631E+04 1.722811E-04
5 1.832582E+04 6.259370E-04
6 6.614955E+03 2.032855E-03
7 2.579199E+03 5.954646E-03
8 1.068849E+03 1.576640E-02
9 4.651045E+02 3.637638E-02
10 2.104130E+02 6.892343E-02
11 9.761629E+01 8.238093E-02
12 4.438020E+01 -2.011360E-02
13 2.142308E+01 -3.252526E-01
14 1.030891E+01 -4.602899E-01
15 4.553645E+00 1.635546E-01
16 2.132821E+00 7.297118E-01
17 9.296970E-01 3.769751E-01
18 1.921470E-01 1.433224E-02
19 8.759500E-02 -6.671210E-03
20 3.770200E-02 1.766214E-03
S 20
1 5.820021E+06 1.995818E-07
2 8.715234E+05 1.552973E-06
3 1.983350E+05 8.161259E-06
4 5.617631E+04 3.450747E-05
5 1.832582E+04 1.253275E-04
6 6.614955E+03 4.072990E-04
7 2.579199E+03 1.192734E-03
8 1.068849E+03 3.163140E-03
9 4.651045E+02 7.303942E-03
10 2.104130E+02 1.391279E-02
11 9.761629E+01 1.670620E-02
12 4.438020E+01 -4.035586E-03
13 2.142308E+01 -6.968861E-02
14 1.030891E+01 -1.030105E-01
15 4.553645E+00 4.471442E-02
16 2.132821E+00 2.150027E-01
17 9.296970E-01 2.220163E-01
18 1.921470E-01 -3.114776E-01
19 8.759500E-02 -5.693429E-01
20 3.770200E-02 -2.678440E-01
S 20
1 5.820021E+06 -5.435910E-07
2 8.715234E+05 -4.336894E-06
3 1.983350E+05 -2.197572E-05
4 5.617631E+04 -9.747392E-05
5 1.832582E+04 -3.331615E-04
6 6.614955E+03 -1.166192E-03
7 2.579199E+03 -3.119308E-03
8 1.068849E+03 -9.239504E-03
9 4.651045E+02 -1.855471E-02
10 2.104130E+02 -4.281189E-02
11 9.761629E+01 -3.571095E-02
12 4.438020E+01 -1.638350E-02
13 2.142308E+01 2.644664E-01
14 1.030891E+01 2.086588E-01
15 4.553645E+00 -1.774382E-02
16 2.132821E+00 -1.353873E+00
17 9.296970E-01 8.182926E-01
18 1.921470E-01 1.695036E+00
19 8.759500E-02 -1.388656E+00
20 3.770200E-02 -2.188900E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.770200E-02 1.000000E+00
P 16
1 2.441198E+04 -1.500000E-05
2 5.778518E+03 -1.350000E-04
3 1.876862E+03 -7.820000E-04
4 7.182361E+02 -3.478000E-03
5 3.048327E+02 -1.252000E-02
6 1.390453E+02 -3.701600E-02
7 6.680417E+01 -8.555900E-02
8 3.320699E+01 -1.447180E-01
9 1.692816E+01 -1.434420E-01
10 8.696229E+00 4.359500E-02
11 4.350510E+00 3.488880E-01
12 2.116523E+00 4.538650E-01
13 9.953870E-01 2.685940E-01
14 3.781120E-01 3.886800E-02
15 1.345790E-01 -2.492000E-03
16 4.628200E-02 1.014000E-03
P 16
1 2.441198E+04 3.000000E-06
2 5.778518E+03 2.500000E-05
3 1.876862E+03 1.440000E-04
4 7.182361E+02 6.450000E-04
5 3.048327E+02 2.311000E-03
6 1.390453E+02 6.898000E-03
7 6.680417E+01 1.588200E-02
8 3.320699E+01 2.735000E-02
9 1.692816E+01 2.662100E-02
10 8.696229E+00 -1.085800E-02
11 4.350510E+00 -7.985300E-02
12 2.116523E+00 -1.061270E-01
13 9.953870E-01 -6.888300E-02
14 3.781120E-01 1.843850E-01
15 1.345790E-01 5.617880E-01
16 4.628200E-02 4.144160E-01
P 16
1 2.441198E+04 5.000000E-06
2 5.778518E+03 4.200000E-05
3 1.876862E+03 2.380000E-04
4 7.182361E+02 1.088000E-03
5 3.048327E+02 3.821000E-03
6 1.390453E+02 1.164400E-02
7 6.680417E+01 2.616700E-02
8 3.320699E+01 4.675000E-02
9 1.692816E+01 4.330900E-02
10 8.696229E+00 -1.342900E-02
11 4.350510E+00 -1.538970E-01
12 2.116523E+00 -1.674130E-01
13 9.953870E-01 -8.499500E-02
14 3.781120E-01 4.508130E-01
15 1.345790E-01 6.408690E-01
16 4.628200E-02 5.417200E-02
basis
2020-01-17 13:57:03 +01:00
P 15
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.441198E+04 4.100000E-05
2 5.778518E+03 3.610000E-04
3 1.876862E+03 2.088000E-03
4 7.182361E+02 9.221000E-03
5 3.048327E+02 3.277300E-02
6 1.390453E+02 9.417900E-02
7 6.680417E+01 2.091320E-01
8 3.320699E+01 3.345690E-01
9 1.692816E+01 3.303590E-01
10 8.696229E+00 1.523470E-01
11 4.350510E+00 2.298400E-02
12 2.116523E+00 1.607000E-03
13 9.953870E-01 4.680000E-04
14 3.781120E-01 6.600000E-05
15 1.345790E-01 -2.000000E-06
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 4.628200E-02 1.000000E+00
D 8
1 2.056177E+02 2.342000E-03
2 6.144981E+01 1.860600E-02
3 2.305689E+01 7.710200E-02
4 9.577739E+00 2.020260E-01
5 4.133734E+00 3.294540E-01
6 1.747518E+00 3.609760E-01
7 6.995600E-01 2.716570E-01
8 2.516080E-01 1.049810E-01
D 8
1 2.056177E+02 3.279000E-03
2 6.144981E+01 2.617600E-02
3 2.305689E+01 1.113670E-01
4 9.577739E+00 3.045810E-01
5 4.133734E+00 3.862990E-01
6 1.747518E+00 -5.837500E-02
7 6.995600E-01 -5.388760E-01
8 2.516080E-01 -3.454730E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.516080E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
F 2
clean up basis sets
2020-10-26 14:52:11 +01:00
1 5.734400E+00 4.311320E-01
2 1.461500E+00 7.546420E-01
basis
2020-01-17 13:57:03 +01:00
GALLIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 14
1 4.851300E+05 2.068000E-04
2 7.271900E+04 1.604700E-03
3 1.655200E+04 8.340200E-03
4 4.687800E+03 3.402480E-02
5 1.529100E+03 1.111699E-01
6 5.518100E+02 2.753930E-01
7 2.151800E+02 4.212628E-01
8 8.817400E+01 2.738906E-01
9 2.715400E+01 2.837200E-02
10 1.150300E+01 -6.293100E-03
11 3.301800E+00 2.060600E-03
12 1.331400E+00 -9.269000E-04
13 1.931600E-01 2.273000E-04
14 7.089500E-02 -1.063000E-04
S 14
1 4.851300E+05 -6.430000E-05
2 7.271900E+04 -4.954000E-04
3 1.655200E+04 -2.620800E-03
4 4.687800E+03 -1.068390E-02
5 1.529100E+03 -3.741230E-02
6 5.518100E+02 -1.009636E-01
7 2.151800E+02 -2.145141E-01
8 8.817400E+01 -1.752297E-01
9 2.715400E+01 4.831599E-01
10 1.150300E+01 6.323677E-01
11 3.301800E+00 6.849420E-02
12 1.331400E+00 -1.187120E-02
13 1.931600E-01 2.665200E-03
14 7.089500E-02 -1.225100E-03
S 14
1 4.851300E+05 2.450000E-05
2 7.271900E+04 1.895000E-04
3 1.655200E+04 9.964000E-04
4 4.687800E+03 4.108200E-03
5 1.529100E+03 1.429380E-02
6 5.518100E+02 3.980340E-02
7 2.151800E+02 8.559400E-02
8 8.817400E+01 7.963050E-02
9 2.715400E+01 -2.939107E-01
10 1.150300E+01 -5.263914E-01
11 3.301800E+00 5.864249E-01
12 1.331400E+00 6.726347E-01
13 1.931600E-01 2.761230E-02
14 7.089500E-02 -9.365100E-03
S 14
1 4.851300E+05 -5.700000E-06
2 7.271900E+04 -4.400000E-05
3 1.655200E+04 -2.305000E-04
4 4.687800E+03 -9.544000E-04
5 1.529100E+03 -3.305500E-03
6 5.518100E+02 -9.288800E-03
7 2.151800E+02 -1.986440E-02
8 8.817400E+01 -1.908880E-02
9 2.715400E+01 7.323560E-02
10 1.150300E+01 1.341526E-01
11 3.301800E+00 -1.831929E-01
12 1.331400E+00 -3.571308E-01
13 1.931600E-01 6.246013E-01
14 7.089500E-02 5.238430E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 7.089500E-02 1.000000E+00
P 11
1 3.248600E+03 1.526000E-03
2 7.699700E+02 1.274860E-02
3 2.482000E+02 6.337420E-02
4 9.336400E+01 2.065775E-01
5 3.825100E+01 4.092963E-01
6 1.642200E+01 3.919183E-01
7 6.791800E+00 1.029441E-01
8 2.833600E+00 -7.203000E-04
9 1.106200E+00 2.095000E-03
10 2.225000E-01 -3.290000E-04
11 6.177200E-02 1.162000E-04
P 11
1 3.248600E+03 -5.803000E-04
2 7.699700E+02 -4.864700E-03
3 2.482000E+02 -2.483940E-02
4 9.336400E+01 -8.417590E-02
5 3.825100E+01 -1.800885E-01
6 1.642200E+01 -1.585555E-01
7 6.791800E+00 2.355376E-01
8 2.833600E+00 5.820587E-01
9 1.106200E+00 3.366619E-01
10 2.225000E-01 1.719120E-02
11 6.177200E-02 -3.326500E-03
P 11
1 3.248600E+03 9.500000E-05
2 7.699700E+02 7.832000E-04
3 2.482000E+02 4.085500E-03
4 9.336400E+01 1.359870E-02
5 3.825100E+01 3.026950E-02
6 1.642200E+01 2.417900E-02
7 6.791800E+00 -4.237770E-02
8 2.833600E+00 -1.265661E-01
9 1.106200E+00 -4.994440E-02
10 2.225000E-01 4.494199E-01
11 6.177200E-02 6.718899E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 6.177200E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 5
clean up basis sets
2020-10-26 14:52:11 +01:00
1 6.533700E+01 2.738250E-02
2 1.849700E+01 1.510805E-01
3 6.315000E+00 3.749217E-01
4 2.163500E+00 4.750799E-01
5 6.667500E-01 2.982750E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.884000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
GERMANIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 14
1 5.218000E+05 2.045000E-04
2 7.821400E+04 1.586800E-03
3 1.780300E+04 8.248000E-03
4 5.041900E+03 3.366490E-02
5 1.644500E+03 1.101249E-01
6 5.934300E+02 2.735607E-01
7 2.313600E+02 4.210670E-01
8 9.476200E+01 2.766791E-01
9 2.927400E+01 2.921800E-02
10 1.245000E+01 -6.590300E-03
11 3.646300E+00 2.243000E-03
12 1.502500E+00 -1.038200E-03
13 2.450300E-01 2.695000E-04
14 9.159400E-02 -1.228000E-04
S 14
1 5.218000E+05 -6.380000E-05
2 7.821400E+04 -4.916000E-04
3 1.780300E+04 -2.600200E-03
4 5.041900E+03 -1.060800E-02
5 1.644500E+03 -3.716020E-02
6 5.934300E+02 -1.005790E-01
7 2.313600E+02 -2.143977E-01
8 9.476200E+01 -1.782617E-01
9 2.927400E+01 4.777404E-01
10 1.245000E+01 6.355983E-01
11 3.646300E+00 7.221740E-02
12 1.502500E+00 -1.272650E-02
13 2.450300E-01 2.960800E-03
14 9.159400E-02 -1.329200E-03
S 14
1 5.218000E+05 2.460000E-05
2 7.821400E+04 1.900000E-04
3 1.780300E+04 9.993000E-04
4 5.041900E+03 4.120000E-03
5 1.644500E+03 1.435570E-02
6 5.934300E+02 4.003750E-02
7 2.313600E+02 8.657940E-02
8 9.476200E+01 8.158610E-02
9 2.927400E+01 -2.934770E-01
10 1.245000E+01 -5.367983E-01
11 3.646300E+00 5.637985E-01
12 1.502500E+00 6.947182E-01
13 2.450300E-01 3.157300E-02
14 9.159400E-02 -9.894900E-03
S 14
1 5.218000E+05 -6.300000E-06
2 7.821400E+04 -4.860000E-05
3 1.780300E+04 -2.553000E-04
4 5.041900E+03 -1.056000E-03
5 1.644500E+03 -3.667400E-03
6 5.934300E+02 -1.030530E-02
7 2.313600E+02 -2.222000E-02
8 9.476200E+01 -2.152750E-02
9 2.927400E+01 8.067520E-02
10 1.245000E+01 1.524958E-01
11 3.646300E+00 -1.980528E-01
12 1.502500E+00 -4.073954E-01
13 2.450300E-01 6.477288E-01
14 9.159400E-02 5.222033E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 9.159400E-02 1.000000E+00
P 11
1 3.568100E+03 1.459100E-03
2 8.457200E+02 1.221760E-02
3 2.727400E+02 6.104900E-02
4 1.026800E+02 2.008039E-01
5 4.214800E+01 4.038942E-01
6 1.814900E+01 3.970027E-01
7 7.593400E+00 1.105481E-01
8 3.196400E+00 7.680000E-05
9 1.274300E+00 2.126300E-03
10 2.825800E-01 -3.744000E-04
11 8.409000E-02 1.321000E-04
P 11
1 3.568100E+03 -5.630000E-04
2 8.457200E+02 -4.735400E-03
3 2.727400E+02 -2.426430E-02
4 1.026800E+02 -8.309000E-02
5 4.214800E+01 -1.800247E-01
6 1.814900E+01 -1.663295E-01
7 7.593400E+00 2.193717E-01
8 3.196400E+00 5.820239E-01
9 1.274300E+00 3.477720E-01
10 2.825800E-01 1.924550E-02
11 8.409000E-02 -3.482500E-03
P 11
1 3.568100E+03 1.115000E-04
2 8.457200E+02 9.212000E-04
3 2.727400E+02 4.827300E-03
4 1.026800E+02 1.622720E-02
5 4.214800E+01 3.663540E-02
6 1.814900E+01 3.078670E-02
7 7.593400E+00 -4.806430E-02
8 3.196400E+00 -1.559804E-01
9 1.274300E+00 -6.323700E-02
10 2.825800E-01 5.040819E-01
11 8.409000E-02 6.182200E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 8.409000E-02 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 5
clean up basis sets
2020-10-26 14:52:11 +01:00
1 7.476200E+01 2.576840E-02
2 2.130200E+01 1.454421E-01
3 7.343600E+00 3.713721E-01
4 2.565100E+00 4.800002E-01
5 8.197000E-01 2.896800E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.470000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
ARSENIC
clean up basis sets
2020-10-26 14:52:11 +01:00
S 14
1 5.595838E+05 2.024000E-04
2 8.387933E+04 1.570900E-03
3 1.909267E+04 8.166200E-03
4 5.407392E+03 3.333990E-02
5 1.763756E+03 1.091726E-01
6 6.364567E+02 2.718853E-01
7 2.480884E+02 4.208509E-01
8 1.015785E+02 2.792257E-01
9 3.147551E+01 3.003010E-02
10 1.343728E+01 -6.880400E-03
11 4.008690E+00 2.424000E-03
12 1.684929E+00 -1.149100E-03
13 3.000190E-01 3.095000E-04
14 1.135870E-01 -1.377000E-04
S 14
1 5.595838E+05 -6.340000E-05
2 8.387933E+04 -4.883000E-04
3 1.909267E+04 -2.582100E-03
4 5.407392E+03 -1.054020E-02
5 1.763756E+03 -3.693250E-02
6 6.364567E+02 -1.002355E-01
7 2.480884E+02 -2.142948E-01
8 1.015785E+02 -1.810526E-01
9 3.147551E+01 4.725410E-01
10 1.343728E+01 6.386194E-01
11 4.008690E+00 7.581070E-02
12 1.684929E+00 -1.352780E-02
13 3.000190E-01 3.197000E-03
14 1.135870E-01 -1.405600E-03
S 14
1 5.595838E+05 2.460000E-05
2 8.387933E+04 1.907000E-04
3 1.909267E+04 1.003100E-03
4 5.407392E+03 4.135300E-03
5 1.763756E+03 1.442590E-02
6 6.364567E+02 4.029620E-02
7 2.480884E+02 8.756700E-02
8 1.015785E+02 8.351780E-02
9 3.147551E+01 -2.932935E-01
10 1.343728E+01 -5.470520E-01
11 4.008690E+00 5.438738E-01
12 1.684929E+00 7.143591E-01
13 3.000190E-01 3.534430E-02
14 1.135870E-01 -1.028920E-02
S 14
1 5.595838E+05 -6.800000E-06
2 8.387933E+04 -5.250000E-05
3 1.909267E+04 -2.756000E-04
4 5.407392E+03 -1.138900E-03
5 1.763756E+03 -3.964600E-03
6 6.364567E+02 -1.114230E-02
7 2.480884E+02 -2.419910E-02
8 1.015785E+02 -2.363390E-02
9 3.147551E+01 8.663170E-02
10 1.343728E+01 1.685839E-01
11 4.008690E+00 -2.091425E-01
12 1.684929E+00 -4.500918E-01
13 3.000190E-01 6.603978E-01
14 1.135870E-01 5.284152E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.135870E-01 1.000000E+00
P 11
1 3.886356E+03 1.409700E-03
2 9.212020E+02 1.182770E-02
3 2.971932E+02 5.932800E-02
4 1.119751E+02 1.965115E-01
5 4.603462E+01 3.997891E-01
6 1.987419E+01 4.004653E-01
7 8.386088E+00 1.164196E-01
8 3.558728E+00 6.918000E-04
9 1.447282E+00 2.163300E-03
10 3.477790E-01 -4.150000E-04
11 1.076990E-01 1.452000E-04
P 11
1 3.886356E+03 -5.519000E-04
2 9.212020E+02 -4.655000E-03
3 2.971932E+02 -2.391760E-02
4 1.119751E+02 -8.256270E-02
5 4.603462E+01 -1.806791E-01
6 1.987419E+01 -1.724848E-01
7 8.386088E+00 2.086700E-01
8 3.558728E+00 5.823622E-01
9 1.447282E+00 3.537465E-01
10 3.477790E-01 2.064390E-02
11 1.076990E-01 -3.638200E-03
P 11
1 3.886356E+03 1.236000E-04
2 9.212020E+02 1.024000E-03
3 2.971932E+02 5.380500E-03
4 1.119751E+02 1.824430E-02
5 4.603462E+01 4.159790E-02
6 1.987419E+01 3.629980E-02
7 8.386088E+00 -5.235690E-02
8 3.558728E+00 -1.791667E-01
9 1.447282E+00 -7.404770E-02
10 3.477790E-01 5.358094E-01
11 1.076990E-01 5.888104E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.076990E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 5
clean up basis sets
2020-10-26 14:52:11 +01:00
1 8.442423E+01 2.452880E-02
2 2.418159E+01 1.411340E-01
3 8.401777E+00 3.687579E-01
4 2.980502E+00 4.840626E-01
5 9.790030E-01 2.824434E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.098000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
SELENIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 14
1 5.989900E+05 2.004000E-04
2 8.978300E+04 1.555400E-03
3 2.043500E+04 8.087200E-03
4 5.786900E+03 3.303440E-02
5 1.887300E+03 1.082924E-01
6 6.809700E+02 2.703361E-01
7 2.653900E+02 4.206236E-01
8 1.086300E+02 2.815922E-01
9 3.376000E+01 3.081100E-02
10 1.446500E+01 -7.161700E-03
11 4.389000E+00 2.602200E-03
12 1.878300E+00 -1.258300E-03
13 3.585900E-01 3.465000E-04
14 1.364900E-01 -1.503000E-04
S 14
1 5.989900E+05 -6.290000E-05
2 8.978300E+04 -4.850000E-04
3 2.043500E+04 -2.564400E-03
4 5.786900E+03 -1.047610E-02
5 1.887300E+03 -3.672230E-02
6 6.809700E+02 -9.992250E-02
7 2.653900E+02 -2.141973E-01
8 1.086300E+02 -1.836593E-01
9 3.376000E+01 4.675454E-01
10 1.446500E+01 6.414740E-01
11 4.389000E+00 7.925690E-02
12 1.878300E+00 -1.426970E-02
13 3.585900E-01 3.379200E-03
14 1.364900E-01 -1.453700E-03
S 14
1 5.989900E+05 2.470000E-05
2 8.978300E+04 1.913000E-04
3 2.043500E+04 1.006800E-03
4 5.786900E+03 4.151400E-03
5 1.887300E+03 1.449910E-02
6 6.809700E+02 4.056580E-02
7 2.653900E+02 8.853640E-02
8 1.086300E+02 8.542120E-02
9 3.376000E+01 -2.932581E-01
10 1.446500E+01 -5.570727E-01
11 4.389000E+00 5.261436E-01
12 1.878300E+00 7.320371E-01
13 3.585900E-01 3.882460E-02
14 1.364900E-01 -1.050360E-02
S 14
1 5.989900E+05 -7.200000E-06
2 8.978300E+04 -5.590000E-05
3 2.043500E+04 -2.938000E-04
4 5.786900E+03 -1.213600E-03
5 1.887300E+03 -4.234000E-03
6 6.809700E+02 -1.190350E-02
7 2.653900E+02 -2.602060E-02
8 1.086300E+02 -2.561480E-02
9 3.376000E+01 9.194270E-02
10 1.446500E+01 1.838700E-01
11 4.389000E+00 -2.188461E-01
12 1.878300E+00 -4.896524E-01
13 3.585900E-01 6.775818E-01
14 1.364900E-01 5.296721E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.364900E-01 1.000000E+00
P 11
1 4.135600E+03 1.412700E-03
2 9.803400E+02 1.185880E-02
3 3.163500E+02 5.951530E-02
4 1.192500E+02 1.972201E-01
5 4.906800E+01 4.007439E-01
6 2.121200E+01 3.994740E-01
7 8.946200E+00 1.153364E-01
8 3.823600E+00 2.219000E-04
9 1.588300E+00 2.283800E-03
10 4.096900E-01 -4.756000E-04
11 1.245900E-01 1.516000E-04
P 11
1 4.135600E+03 -5.610000E-04
2 9.803400E+02 -4.734000E-03
3 3.163500E+02 -2.435040E-02
4 1.192500E+02 -8.410710E-02
5 4.906800E+01 -1.841384E-01
6 2.121200E+01 -1.735004E-01
7 8.946200E+00 2.167263E-01
8 3.823600E+00 5.850099E-01
9 1.588300E+00 3.416816E-01
10 4.096900E-01 1.991250E-02
11 1.245900E-01 -2.613100E-03
P 11
1 4.135600E+03 1.366000E-04
2 9.803400E+02 1.130800E-03
3 3.163500E+02 5.958100E-03
4 1.192500E+02 2.018660E-02
5 4.906800E+01 4.619390E-02
6 2.121200E+01 3.940500E-02
7 8.946200E+00 -5.928460E-02
8 3.823600E+00 -2.014663E-01
9 1.588300E+00 -6.878210E-02
10 4.096900E-01 5.595944E-01
11 1.245900E-01 5.709784E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.245900E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 5
clean up basis sets
2020-10-26 14:52:11 +01:00
1 9.447200E+01 2.349820E-02
2 2.718000E+01 1.375183E-01
3 9.506800E+00 3.664824E-01
4 3.416800E+00 4.874717E-01
5 1.147900E+00 2.765769E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 3.682000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
BROMINE
clean up basis sets
2020-10-26 14:52:11 +01:00
S 14
1 6.401000E+05 1.984000E-04
2 9.593800E+04 1.540000E-03
3 2.183300E+04 8.009600E-03
4 6.181900E+03 3.273410E-02
5 2.015700E+03 1.074480E-01
6 7.271000E+02 2.688946E-01
7 2.832800E+02 4.204411E-01
8 1.159100E+02 2.838041E-01
9 3.612400E+01 3.154550E-02
10 1.553200E+01 -7.426800E-03
11 4.785700E+00 2.772800E-03
12 2.081700E+00 -1.363500E-03
13 4.202800E-01 3.812000E-04
14 1.606900E-01 -1.615000E-04
S 14
1 6.401000E+05 -6.250000E-05
2 9.593800E+04 -4.816000E-04
3 2.183300E+04 -2.546600E-03
4 6.181900E+03 -1.041120E-02
5 2.015700E+03 -3.651790E-02
6 7.271000E+02 -9.962950E-02
7 2.832800E+02 -2.141310E-01
8 1.159100E+02 -1.860911E-01
9 3.612400E+01 4.628261E-01
10 1.553200E+01 6.441141E-01
11 4.785700E+00 8.255020E-02
12 2.081700E+00 -1.496940E-02
13 4.202800E-01 3.528800E-03
14 1.606900E-01 -1.490900E-03
S 14
1 6.401000E+05 2.480000E-05
2 9.593800E+04 1.919000E-04
3 2.183300E+04 1.010000E-03
4 6.181900E+03 4.165900E-03
5 2.015700E+03 1.456830E-02
6 7.271000E+02 4.083450E-02
7 2.832800E+02 8.948590E-02
8 1.159100E+02 8.727860E-02
9 3.612400E+01 -2.933644E-01
10 1.553200E+01 -5.667109E-01
11 4.785700E+00 5.105658E-01
12 2.081700E+00 7.477214E-01
13 4.202800E-01 4.215120E-02
14 1.606900E-01 -1.066120E-02
S 14
1 6.401000E+05 -7.600000E-06
2 9.593800E+04 -5.880000E-05
3 2.183300E+04 -3.092000E-04
4 6.181900E+03 -1.276600E-03
5 2.015700E+03 -4.463400E-03
6 7.271000E+02 -1.255750E-02
7 2.832800E+02 -2.761450E-02
8 1.159100E+02 -2.739450E-02
9 3.612400E+01 9.640940E-02
10 1.553200E+01 1.976871E-01
11 4.785700E+00 -2.266693E-01
12 2.081700E+00 -5.241165E-01
13 4.202800E-01 6.889865E-01
14 1.606900E-01 5.344331E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.606900E-01 1.000000E+00
P 11
1 4.340800E+03 1.444800E-03
2 1.028900E+03 1.212880E-02
3 3.320200E+02 6.080770E-02
4 1.251600E+02 2.009358E-01
5 5.151100E+01 4.047419E-01
6 2.228100E+01 3.957151E-01
7 9.341700E+00 1.102213E-01
8 4.013200E+00 -9.090000E-04
9 1.700200E+00 2.483200E-03
10 4.719400E-01 -5.744000E-04
11 1.442100E-01 1.691000E-04
P 11
1 4.340800E+03 -5.819000E-04
2 1.028900E+03 -4.906500E-03
3 3.320200E+02 -2.525140E-02
4 1.251600E+02 -8.694450E-02
5 5.151100E+01 -1.893422E-01
6 2.228100E+01 -1.710882E-01
7 9.341700E+00 2.368755E-01
8 4.013200E+00 5.898400E-01
9 1.700200E+00 3.171944E-01
10 4.719400E-01 1.798330E-02
11 1.442100E-01 -1.468300E-03
P 11
1 4.340800E+03 1.518000E-04
2 1.028900E+03 1.256300E-03
3 3.320200E+02 6.622400E-03
4 1.251600E+02 2.238160E-02
5 5.151100E+01 5.097170E-02
6 2.228100E+01 4.140090E-02
7 9.341700E+00 -7.039700E-02
8 4.013200E+00 -2.232540E-01
9 1.700200E+00 -5.641790E-02
10 4.719400E-01 5.808079E-01
11 1.442100E-01 5.508132E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.442100E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 5
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.048300E+02 2.265830E-02
2 3.027200E+01 1.345895E-01
3 1.064900E+01 3.647181E-01
4 3.869600E+00 4.904196E-01
5 1.323900E+00 2.713885E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 4.098000E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
KRYPTON
clean up basis sets
2020-10-26 14:52:11 +01:00
S 14
1 6.813588E+05 1.969000E-04
2 1.021265E+05 1.528600E-03
3 2.324371E+04 7.950000E-03
4 6.582007E+03 3.249380E-02
5 2.146429E+03 1.067240E-01
6 7.743378E+02 2.675701E-01
7 3.016702E+02 4.201851E-01
8 1.234118E+02 2.858015E-01
9 3.856755E+01 3.224610E-02
10 1.663738E+01 -7.682800E-03
11 5.198795E+00 2.939300E-03
12 2.294814E+00 -1.466200E-03
13 4.852110E-01 4.144000E-04
14 1.862700E-01 -1.720000E-04
S 14
1 6.813588E+05 -6.220000E-05
2 1.021265E+05 -4.794000E-04
3 2.324371E+04 -2.534100E-03
4 6.582007E+03 -1.036360E-02
5 2.146429E+03 -3.635160E-02
6 7.743378E+02 -9.937370E-02
7 3.016702E+02 -2.140610E-01
8 1.234118E+02 -1.883192E-01
9 3.856755E+01 4.583816E-01
10 1.663738E+01 6.465664E-01
11 5.198795E+00 8.565790E-02
12 2.294814E+00 -1.561230E-02
13 4.852110E-01 3.649000E-03
14 1.862700E-01 -1.518900E-03
S 14
1 6.813588E+05 2.490000E-05
2 1.021265E+05 1.928000E-04
3 2.324371E+04 1.014900E-03
4 6.582007E+03 4.185700E-03
5 2.146429E+03 1.464590E-02
6 7.743378E+02 4.110700E-02
7 3.016702E+02 9.039550E-02
8 1.234118E+02 8.906230E-02
9 3.856755E+01 -2.935718E-01
10 1.663738E+01 -5.759698E-01
11 5.198795E+00 4.968578E-01
12 2.294814E+00 7.616895E-01
13 4.852110E-01 4.532670E-02
14 1.862700E-01 -1.077220E-02
S 14
1 6.813588E+05 -7.900000E-06
2 1.021265E+05 -6.140000E-05
3 2.324371E+04 -3.230000E-04
4 6.582007E+03 -1.333000E-03
5 2.146429E+03 -4.667200E-03
6 7.743378E+02 -1.313520E-02
7 3.016702E+02 -2.903420E-02
8 1.234118E+02 -2.901730E-02
9 3.856755E+01 1.002664E-01
10 1.663738E+01 2.103818E-01
11 5.198795E+00 -2.332471E-01
12 2.294814E+00 -5.546497E-01
13 4.852110E-01 6.969522E-01
14 1.862700E-01 5.408152E-01
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.862700E-01 1.000000E+00
P 11
1 4.474270E+03 1.519500E-03
2 1.060579E+03 1.274240E-02
3 3.422081E+02 6.364650E-02
4 1.289984E+02 2.085635E-01
5 5.308722E+01 4.122423E-01
6 2.295942E+01 3.878103E-01
7 9.507300E+00 1.003820E-01
8 4.083055E+00 -2.507800E-03
9 1.750446E+00 2.713900E-03
10 5.291900E-01 -6.977000E-04
11 1.643690E-01 2.107000E-04
P 11
1 4.474270E+03 -6.208000E-04
2 1.060579E+03 -5.221200E-03
3 3.422081E+02 -2.684630E-02
4 1.289984E+02 -9.158230E-02
5 5.308722E+01 -1.968164E-01
6 2.295942E+01 -1.634750E-01
7 9.507300E+00 2.738204E-01
8 4.083055E+00 5.981592E-01
9 1.750446E+00 2.750453E-01
10 5.291900E-01 1.277060E-02
11 1.643690E-01 -1.013500E-03
P 11
1 4.474270E+03 1.701000E-04
2 1.060579E+03 1.406400E-03
3 3.422081E+02 7.396300E-03
4 1.289984E+02 2.482540E-02
5 5.308722E+01 5.571550E-02
6 2.295942E+01 4.121320E-02
7 9.507300E+00 -8.760570E-02
8 4.083055E+00 -2.440586E-01
9 1.750446E+00 -2.950070E-02
10 5.291900E-01 6.012295E-01
11 1.643690E-01 5.254807E-01
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.643690E-01 1.000000E+00
basis
2020-01-17 13:57:03 +01:00
D 5
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.155253E+02 2.195570E-02
2 3.346525E+01 1.321620E-01
3 1.183046E+01 3.633484E-01
4 4.339771E+00 4.929582E-01
5 1.507524E+00 2.667560E-01
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 5.030000E-01 1.000000E+00
$END
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