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ligand
Freq RwB97XD 6-311++G(d,p)
Number of atoms I 12
Info1-9 I N= 9
30 21 1002 0 0 100
6 18 -802
Charge I 0
Multiplicity I 1
Number of electrons I 42
Number of alpha electrons I 21
Number of beta electrons I 21
Number of basis functions I 174
Number of independent functions I 174
Number of point charges in /Mol/ I 0
Number of translation vectors I 0
Atomic numbers I N= 12
6 6 6 1 6 1
6 1 6 1 1 1
Nuclear charges R N= 12
6.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00
1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00
Current cartesian coordinates R N= 36
-4.93038066E-32 1.31417203E+00 2.27597867E+00 1.60939657E-16 -1.31417203E+00
2.27597867E+00 0.00000000E+00 2.62815609E+00 -1.43988802E-06 -1.97215226E-31
2.33793276E+00 4.05121933E+00 3.21856294E-16 -2.62815609E+00 -1.43988802E-06
2.86314187E-16 -2.33793276E+00 4.05121933E+00 9.86076132E-32 -1.31417594E+00
-2.27597651E+00 3.94430453E-31 -4.67756283E+00 4.10832820E-06 -1.60940136E-16
1.31417594E+00 -2.27597651E+00 9.86076132E-32 -2.33791886E+00 -4.05122771E+00
-2.86312485E-16 2.33791886E+00 -4.05122771E+00 -5.72836234E-16 4.67756283E+00
4.10832820E-06
Force Field I 0
Int Atom Types I N= 12
0 0 0 0 0 0
0 0 0 0 0 0
MM charges R N= 12
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
Integer atomic weights I N= 12
12 12 12 1 12 1
12 1 12 1 1 1
Real atomic weights R N= 12
1.20000000E+01 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01
1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00
1.00782504E+00 1.00782504E+00
Atom fragment info I N= 12
0 0 0 0 0 0
0 0 0 0 0 0
Atom residue num I N= 12
0 0 0 0 0 0
0 0 0 0 0 0
Nuclear spins I N= 12
0 0 0 1 0 1
0 1 0 1 1 1
Nuclear ZEff R N= 12
-3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00
-1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00
-1.00000000E+00 -1.00000000E+00
Nuclear ZNuc R N= 12
6.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00
1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00
Nuclear QMom R N= 12
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
Nuclear GFac R N= 12
0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00
2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00
2.79284600E+00 2.79284600E+00
MicOpt I N= 12
-1 -1 -1 -1 -1 -1
-1 -1 -1 -1 -1 -1
Number of contracted shells I 66
Number of primitive shells I 120
Pure/Cartesian d shells I 0
Pure/Cartesian f shells I 0
Highest angular momentum I 2
Largest degree of contraction I 6
Shell types I N= 66
0 -1 -1 -1 -1 -2
0 -1 -1 -1 -1 -2
0 -1 -1 -1 -1 -2
0 0 0 0 1 0
-1 -1 -1 -1 -2 0
0 0 0 1 0 -1
-1 -1 -1 -2 0 0
0 0 1 0 -1 -1
-1 -1 -2 0 0 0
0 1 0 0 0 0
1 0 0 0 0 1
Number of primitives per shell I N= 66
6 3 1 1 1 1
6 3 1 1 1 1
6 3 1 1 1 1
3 1 1 1 1 6
3 1 1 1 1 3
1 1 1 1 6 3
1 1 1 1 3 1
1 1 1 6 3 1
1 1 1 3 1 1
1 1 3 1 1 1
1 3 1 1 1 1
Shell to atom map I N= 66
1 1 1 1 1 1
2 2 2 2 2 2
3 3 3 3 3 3
4 4 4 4 4 5
5 5 5 5 5 6
6 6 6 6 7 7
7 7 7 7 8 8
8 8 8 9 9 9
9 9 9 10 10 10
10 10 11 11 11 11
11 12 12 12 12 12
Primitive exponents R N= 120
4.56324000E+03 6.82024000E+02 1.54973000E+02 4.44553000E+01 1.30290000E+01
1.82773000E+00 2.09642000E+01 4.80331000E+00 1.45933000E+00 4.83456000E-01
1.45585000E-01 4.38000000E-02 6.26000000E-01 4.56324000E+03 6.82024000E+02
1.54973000E+02 4.44553000E+01 1.30290000E+01 1.82773000E+00 2.09642000E+01
4.80331000E+00 1.45933000E+00 4.83456000E-01 1.45585000E-01 4.38000000E-02
6.26000000E-01 4.56324000E+03 6.82024000E+02 1.54973000E+02 4.44553000E+01
1.30290000E+01 1.82773000E+00 2.09642000E+01 4.80331000E+00 1.45933000E+00
4.83456000E-01 1.45585000E-01 4.38000000E-02 6.26000000E-01 3.38650000E+01
5.09479000E+00 1.15879000E+00 3.25840000E-01 1.02741000E-01 3.60000000E-02
7.50000000E-01 4.56324000E+03 6.82024000E+02 1.54973000E+02 4.44553000E+01
1.30290000E+01 1.82773000E+00 2.09642000E+01 4.80331000E+00 1.45933000E+00
4.83456000E-01 1.45585000E-01 4.38000000E-02 6.26000000E-01 3.38650000E+01
5.09479000E+00 1.15879000E+00 3.25840000E-01 1.02741000E-01 3.60000000E-02
7.50000000E-01 4.56324000E+03 6.82024000E+02 1.54973000E+02 4.44553000E+01
1.30290000E+01 1.82773000E+00 2.09642000E+01 4.80331000E+00 1.45933000E+00
4.83456000E-01 1.45585000E-01 4.38000000E-02 6.26000000E-01 3.38650000E+01
5.09479000E+00 1.15879000E+00 3.25840000E-01 1.02741000E-01 3.60000000E-02
7.50000000E-01 4.56324000E+03 6.82024000E+02 1.54973000E+02 4.44553000E+01
1.30290000E+01 1.82773000E+00 2.09642000E+01 4.80331000E+00 1.45933000E+00
4.83456000E-01 1.45585000E-01 4.38000000E-02 6.26000000E-01 3.38650000E+01
5.09479000E+00 1.15879000E+00 3.25840000E-01 1.02741000E-01 3.60000000E-02
7.50000000E-01 3.38650000E+01 5.09479000E+00 1.15879000E+00 3.25840000E-01
1.02741000E-01 3.60000000E-02 7.50000000E-01 3.38650000E+01 5.09479000E+00
1.15879000E+00 3.25840000E-01 1.02741000E-01 3.60000000E-02 7.50000000E-01
Contraction coefficients R N= 120
1.96665025E-03 1.52306019E-02 7.61269097E-02 2.60801033E-01 6.16462078E-01
2.21006028E-01 1.14660081E-01 9.19999648E-01 -3.03068213E-03 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.96665025E-03 1.52306019E-02
7.61269097E-02 2.60801033E-01 6.16462078E-01 2.21006028E-01 1.14660081E-01
9.19999648E-01 -3.03068213E-03 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.96665025E-03 1.52306019E-02 7.61269097E-02 2.60801033E-01
6.16462078E-01 2.21006028E-01 1.14660081E-01 9.19999648E-01 -3.03068213E-03
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54938145E-02
1.90373109E-01 8.52161486E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.96665025E-03 1.52306019E-02 7.61269097E-02 2.60801033E-01
6.16462078E-01 2.21006028E-01 1.14660081E-01 9.19999648E-01 -3.03068213E-03
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54938145E-02
1.90373109E-01 8.52161486E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.96665025E-03 1.52306019E-02 7.61269097E-02 2.60801033E-01
6.16462078E-01 2.21006028E-01 1.14660081E-01 9.19999648E-01 -3.03068213E-03
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54938145E-02
1.90373109E-01 8.52161486E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.96665025E-03 1.52306019E-02 7.61269097E-02 2.60801033E-01
6.16462078E-01 2.21006028E-01 1.14660081E-01 9.19999648E-01 -3.03068213E-03
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54938145E-02
1.90373109E-01 8.52161486E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 2.54938145E-02 1.90373109E-01 8.52161486E-01 1.00000000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54938145E-02 1.90373109E-01
8.52161486E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
P(S=P) Contraction coefficients R N= 120
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 4.02486927E-02 2.37593957E-01 8.15853851E-01 1.00000000E+00
1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.02486927E-02
2.37593957E-01 8.15853851E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.02486927E-02 2.37593957E-01 8.15853851E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.02486927E-02 2.37593957E-01 8.15853851E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.02486927E-02 2.37593957E-01 8.15853851E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.02486927E-02 2.37593957E-01 8.15853851E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Coordinates of each shell R N= 198
-4.93038066E-32 1.31417203E+00 2.27597867E+00 -4.93038066E-32 1.31417203E+00
2.27597867E+00 -4.93038066E-32 1.31417203E+00 2.27597867E+00 -4.93038066E-32
1.31417203E+00 2.27597867E+00 -4.93038066E-32 1.31417203E+00 2.27597867E+00
-4.93038066E-32 1.31417203E+00 2.27597867E+00 1.60939657E-16 -1.31417203E+00
2.27597867E+00 1.60939657E-16 -1.31417203E+00 2.27597867E+00 1.60939657E-16
-1.31417203E+00 2.27597867E+00 1.60939657E-16 -1.31417203E+00 2.27597867E+00
1.60939657E-16 -1.31417203E+00 2.27597867E+00 1.60939657E-16 -1.31417203E+00
2.27597867E+00 0.00000000E+00 2.62815609E+00 -1.43988802E-06 0.00000000E+00
2.62815609E+00 -1.43988802E-06 0.00000000E+00 2.62815609E+00 -1.43988802E-06
0.00000000E+00 2.62815609E+00 -1.43988802E-06 0.00000000E+00 2.62815609E+00
-1.43988802E-06 0.00000000E+00 2.62815609E+00 -1.43988802E-06 -9.86076132E-32
2.33793276E+00 4.05121933E+00 -9.86076132E-32 2.33793276E+00 4.05121933E+00
-9.86076132E-32 2.33793276E+00 4.05121933E+00 -9.86076132E-32 2.33793276E+00
4.05121933E+00 -9.86076132E-32 2.33793276E+00 4.05121933E+00 3.21856294E-16
-2.62815609E+00 -1.43988802E-06 3.21856294E-16 -2.62815609E+00 -1.43988802E-06
3.21856294E-16 -2.62815609E+00 -1.43988802E-06 3.21856294E-16 -2.62815609E+00
-1.43988802E-06 3.21856294E-16 -2.62815609E+00 -1.43988802E-06 3.21856294E-16
-2.62815609E+00 -1.43988802E-06 2.86314187E-16 -2.33793276E+00 4.05121933E+00
2.86314187E-16 -2.33793276E+00 4.05121933E+00 2.86314187E-16 -2.33793276E+00
4.05121933E+00 2.86314187E-16 -2.33793276E+00 4.05121933E+00 2.86314187E-16
-2.33793276E+00 4.05121933E+00 4.93038066E-32 -1.31417594E+00 -2.27597651E+00
4.93038066E-32 -1.31417594E+00 -2.27597651E+00 4.93038066E-32 -1.31417594E+00
-2.27597651E+00 4.93038066E-32 -1.31417594E+00 -2.27597651E+00 4.93038066E-32
-1.31417594E+00 -2.27597651E+00 4.93038066E-32 -1.31417594E+00 -2.27597651E+00
1.97215226E-31 -4.67756283E+00 4.10832820E-06 1.97215226E-31 -4.67756283E+00
4.10832820E-06 1.97215226E-31 -4.67756283E+00 4.10832820E-06 1.97215226E-31
-4.67756283E+00 4.10832820E-06 1.97215226E-31 -4.67756283E+00 4.10832820E-06
-1.60940136E-16 1.31417594E+00 -2.27597651E+00 -1.60940136E-16 1.31417594E+00
-2.27597651E+00 -1.60940136E-16 1.31417594E+00 -2.27597651E+00 -1.60940136E-16
1.31417594E+00 -2.27597651E+00 -1.60940136E-16 1.31417594E+00 -2.27597651E+00
-1.60940136E-16 1.31417594E+00 -2.27597651E+00 9.86076132E-32 -2.33791886E+00
-4.05122771E+00 9.86076132E-32 -2.33791886E+00 -4.05122771E+00 9.86076132E-32
-2.33791886E+00 -4.05122771E+00 9.86076132E-32 -2.33791886E+00 -4.05122771E+00
9.86076132E-32 -2.33791886E+00 -4.05122771E+00 -2.86312485E-16 2.33791886E+00
-4.05122771E+00 -2.86312485E-16 2.33791886E+00 -4.05122771E+00 -2.86312485E-16
2.33791886E+00 -4.05122771E+00 -2.86312485E-16 2.33791886E+00 -4.05122771E+00
-2.86312485E-16 2.33791886E+00 -4.05122771E+00 -5.72836234E-16 4.67756283E+00
4.10832820E-06 -5.72836234E-16 4.67756283E+00 4.10832820E-06 -5.72836234E-16
4.67756283E+00 4.10832820E-06 -5.72836234E-16 4.67756283E+00 4.10832820E-06
-5.72836234E-16 4.67756283E+00 4.10832820E-06
Constraint Structure R N= 36
-4.93038066E-32 1.31417203E+00 2.27597867E+00 1.60939657E-16 -1.31417203E+00
2.27597867E+00 0.00000000E+00 2.62815609E+00 -1.43988802E-06 -9.86076132E-32
2.33793276E+00 4.05121933E+00 3.21856294E-16 -2.62815609E+00 -1.43988802E-06
2.86314187E-16 -2.33793276E+00 4.05121933E+00 4.93038066E-32 -1.31417594E+00
-2.27597651E+00 1.97215226E-31 -4.67756283E+00 4.10832820E-06 -1.60940136E-16
1.31417594E+00 -2.27597651E+00 9.86076132E-32 -2.33791886E+00 -4.05122771E+00
-2.86312485E-16 2.33791886E+00 -4.05122771E+00 -5.72836234E-16 4.67756283E+00
4.10832820E-06
Num ILSW I 100
ILSW I N= 100
0 0 0 0 2 0
0 0 0 0 4639 -1
0 0 0 0 2 0
0 0 1 0 1 0
1 0 0 0 0 0
0 0 100000 0 -1 0
0 0 0 0 0 0
0 0 0 1 0 0
0 0 1 0 0 0
0 0 121 41 0 0
0 0 58 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
Num RLSW I 41
RLSW R N= 41
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
0.00000000E+00 2.00000000E-01 2.22036000E-01 0.00000000E+00 7.77964000E-01
0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00
0.00000000E+00
MxBond I 3
NBond I N= 12
3 3 3 1 3 1
3 1 3 1 1 1
IBond I N= 36
2 3 4 1 5 6
1 9 12 1 0 0
2 7 8 2 0 0
5 9 10 5 0 0
3 7 11 7 0 0
9 0 0 3 0 0
RBond R N= 36
1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00
1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00
0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00
1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00
1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
0.00000000E+00
Virial Ratio R 2.004470819431675E+00
SCF Energy R -2.322209628382934E+02
Total Energy R -2.322209628382934E+02
RMS Force R 1.444102895537541E-06
External E-field R N= 35
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
IOpCl I 0
IROHF I 0
Alpha Orbital Energies R N= 174
-1.02906678E+01 -1.02904093E+01 -1.02904074E+01 -1.02898091E+01 -1.02898062E+01
-1.02895268E+01 -9.61766230E-01 -8.49837879E-01 -8.49828533E-01 -7.00392329E-01
-7.00374515E-01 -6.19556574E-01 -5.51723190E-01 -5.38158774E-01 -5.10619994E-01
-5.10616728E-01 -4.61751873E-01 -4.28632920E-01 -4.28459115E-01 -3.33810732E-01
-3.33772924E-01 4.26008001E-02 5.17251511E-02 5.17287484E-02 5.35614997E-02
5.35891864E-02 6.95183935E-02 6.95229242E-02 9.14640209E-02 1.22154619E-01
1.36948878E-01 1.47736861E-01 1.47788296E-01 1.59659191E-01 1.67423430E-01
1.72094799E-01 1.72105539E-01 1.72626294E-01 1.72641605E-01 1.95659068E-01
1.95878580E-01 1.95884076E-01 2.07728144E-01 2.10093147E-01 2.10095870E-01
2.11525493E-01 2.11612326E-01 2.50700447E-01 2.50711799E-01 2.67594174E-01
2.80998634E-01 2.81018538E-01 2.95662409E-01 3.08084149E-01 3.33539090E-01
3.44513752E-01 3.44609080E-01 3.63847562E-01 3.63900302E-01 3.83207090E-01
4.25353796E-01 4.25471339E-01 4.32107624E-01 4.32129170E-01 5.24160396E-01
5.45497658E-01 6.05190266E-01 6.24834034E-01 6.27731908E-01 6.27763824E-01
6.37391867E-01 6.45147573E-01 6.45196192E-01 6.49545427E-01 6.49574928E-01
6.90326659E-01 6.98021346E-01 6.98038154E-01 7.57313837E-01 8.09992272E-01
8.10077181E-01 8.19306541E-01 8.19329630E-01 8.60941706E-01 8.95241155E-01
9.21908647E-01 9.21926684E-01 9.59735725E-01 9.59753553E-01 9.60241460E-01
9.66187759E-01 9.81024813E-01 9.81060971E-01 1.01674515E+00 1.09407435E+00
1.10371068E+00 1.10382693E+00 1.16205449E+00 1.16209473E+00 1.22456006E+00
1.22465146E+00 1.38473953E+00 1.40860246E+00 1.54196687E+00 1.60245686E+00
1.60259060E+00 1.61216440E+00 1.65434417E+00 1.65735014E+00 1.65747767E+00
1.72848569E+00 1.72866429E+00 1.74965417E+00 1.75009701E+00 1.80062849E+00
1.85970019E+00 1.85984646E+00 1.90818975E+00 1.90858230E+00 1.93765530E+00
2.01711284E+00 2.01714433E+00 2.03537361E+00 2.03537379E+00 2.05190021E+00
2.07985143E+00 2.11512548E+00 2.11526504E+00 2.16726017E+00 2.16745607E+00
2.41342036E+00 2.43472840E+00 2.47792517E+00 2.51282250E+00 2.51318588E+00
2.54728948E+00 2.54744002E+00 2.71794060E+00 2.71818402E+00 2.76159949E+00
2.76433081E+00 2.77569789E+00 2.81012272E+00 2.81021677E+00 2.83930238E+00
2.83947906E+00 2.87797066E+00 2.90052131E+00 2.90055968E+00 2.99825402E+00
2.99826193E+00 3.00758541E+00 3.05024129E+00 3.05046190E+00 3.18771386E+00
3.22051907E+00 3.45146018E+00 3.45171878E+00 3.58824455E+00 3.58849626E+00
3.60649665E+00 3.78695869E+00 4.09366025E+00 4.09373586E+00 4.18283356E+00
4.25387134E+00 4.25388030E+00 4.95006316E+00 2.37167157E+01 2.41105240E+01
2.41109432E+01 2.42367933E+01 2.42372062E+01 2.43490180E+01
Alpha MO coefficients R N= 30276
2.30278829E-01 1.89390885E-01 0.00000000E+00 -1.41099171E-04 -2.42733264E-04
6.79929960E-03 0.00000000E+00 7.50803976E-04 1.29655402E-03 -3.27653163E-03
0.00000000E+00 -1.30207893E-04 -2.24327886E-04 -1.72130957E-03 0.00000000E+00
-8.34307196E-04 -1.45722109E-03 5.02450861E-04 0.00000000E+00 7.01507844E-04
-5.45483590E-05 0.00000000E+00 2.30278829E-01 1.89390885E-01 0.00000000E+00
1.41099171E-04 -2.42733264E-04 6.79929960E-03 0.00000000E+00 -7.50803976E-04
1.29655402E-03 -3.27653163E-03 0.00000000E+00 1.30207893E-04 -2.24327886E-04
-1.72130957E-03 0.00000000E+00 8.34307196E-04 -1.45722109E-03 5.02450861E-04
0.00000000E+00 -7.01507844E-04 -5.45483590E-05 0.00000000E+00 2.29406059E-01
1.88674165E-01 0.00000000E+00 -2.81119397E-04 5.30545010E-09 6.77101024E-03
0.00000000E+00 1.50107274E-03 -1.96282652E-08 -3.25904005E-03 0.00000000E+00
-2.69266580E-04 9.82067490E-09 -1.81935735E-03 0.00000000E+00 -1.64677373E-03
4.76283808E-08 -5.55401371E-04 0.00000000E+00 1.46920914E-08 -6.60729338E-04
0.00000000E+00 -4.58424300E-05 -2.19356679E-03 3.06417718E-03 1.08190526E-03
0.00000000E+00 6.24570302E-04 1.08267457E-03 2.29406059E-01 1.88674165E-01
0.00000000E+00 2.81119397E-04 5.30545010E-09 6.77101024E-03 0.00000000E+00
-1.50107274E-03 -1.96282652E-08 -3.25904005E-03 0.00000000E+00 2.69266580E-04
9.82067490E-09 -1.81935735E-03 0.00000000E+00 1.64677373E-03 4.76283808E-08
-5.55401371E-04 0.00000000E+00 -1.46920914E-08 -6.60729338E-04 0.00000000E+00
-4.58424300E-05 -2.19356679E-03 3.06417718E-03 1.08190526E-03 0.00000000E+00
-6.24570302E-04 1.08267457E-03 2.30274807E-01 1.89387580E-01 0.00000000E+00
1.41092884E-04 2.42734264E-04 6.79916621E-03 0.00000000E+00 -7.50771164E-04
-1.29656688E-03 -3.27645380E-03 0.00000000E+00 1.30201968E-04 2.24338762E-04
-1.72113970E-03 0.00000000E+00 8.34165450E-04 1.45718907E-03 5.02449287E-04
0.00000000E+00 7.01503886E-04 -5.45398851E-05 0.00000000E+00 -4.65653347E-05
-2.18569891E-03 3.06020933E-03 1.06796420E-03 0.00000000E+00 -1.24677177E-03
2.72962430E-09 2.30274807E-01 1.89387580E-01 0.00000000E+00 -1.41092884E-04
2.42734264E-04 6.79916621E-03 0.00000000E+00 7.50771164E-04 -1.29656688E-03
-3.27645380E-03 0.00000000E+00 -1.30201968E-04 2.24338762E-04 -1.72113970E-03
0.00000000E+00 -8.34165450E-04 1.45718907E-03 5.02449287E-04 0.00000000E+00
-7.01503886E-04 -5.45398851E-05 0.00000000E+00 -4.58447208E-05 -2.19353585E-03
3.06412835E-03 1.08184535E-03 0.00000000E+00 -6.24550957E-04 -1.08266794E-03
-4.58447208E-05 -2.19353585E-03 3.06412835E-03 1.08184535E-03 0.00000000E+00
6.24550957E-04 -1.08266794E-03 -4.65653347E-05 -2.18569891E-03 3.06020933E-03
1.06796420E-03 0.00000000E+00 1.24677177E-03 2.72962430E-09 2.81722624E-01
2.31472307E-01 0.00000000E+00 -3.69262679E-04 1.02286471E-04 9.30526561E-03
0.00000000E+00 1.46463607E-03 -7.24007998E-04 -5.05935558E-03 0.00000000E+00
-1.52242600E-04 8.74648399E-04 -4.07255402E-03 0.00000000E+00 -5.31724801E-03
-4.81705959E-03 9.97755074E-04 0.00000000E+00 -2.78053454E-04 -9.21615059E-05
0.00000000E+00 2.81722624E-01 2.31472307E-01 0.00000000E+00 3.69262679E-04
1.02286471E-04 9.30526561E-03 0.00000000E+00 -1.46463607E-03 -7.24007998E-04
-5.05935558E-03 0.00000000E+00 1.52242600E-04 8.74648399E-04 -4.07255402E-03
0.00000000E+00 5.31724801E-03 -4.81705959E-03 9.97755074E-04 0.00000000E+00
2.78053454E-04 -9.21615059E-05 0.00000000E+00 -5.50375049E-06 -4.52615137E-06
0.00000000E+00 1.62457354E-09 7.41788759E-04 -1.53951701E-07 0.00000000E+00
-2.44530345E-08 -3.26212289E-03 1.14024555E-07 0.00000000E+00 -3.37042792E-08
1.13796004E-03 -2.91155058E-07 0.00000000E+00 2.12558951E-07 4.40029794E-03
-2.22007827E-09 0.00000000E+00 1.69312754E-03 1.25428950E-08 0.00000000E+00
1.86462552E-04 -2.15689261E-03 3.06023239E-03 4.08987229E-03 0.00000000E+00
5.62037600E-04 8.79287800E-04 -5.50375049E-06 -4.52615137E-06 0.00000000E+00
-1.62457354E-09 7.41788759E-04 -1.53951701E-07 0.00000000E+00 2.44530345E-08
-3.26212289E-03 1.14024555E-07 0.00000000E+00 3.37042792E-08 1.13796004E-03
-2.91155058E-07 0.00000000E+00 -2.12558951E-07 4.40029794E-03 -2.22007827E-09
0.00000000E+00 -1.69312754E-03 1.25428950E-08 0.00000000E+00 1.86462552E-04
-2.15689261E-03 3.06023239E-03 4.08987229E-03 0.00000000E+00 -5.62037600E-04
8.79287800E-04 -2.81722060E-01 -2.31471844E-01 0.00000000E+00 -3.69254938E-04
1.02278085E-04 -9.30525461E-03 0.00000000E+00 1.46461864E-03 -7.23991451E-04
5.05930969E-03 0.00000000E+00 -1.52260372E-04 8.74614293E-04 4.07288018E-03
0.00000000E+00 -5.31707930E-03 -4.81694964E-03 -9.97765006E-04 0.00000000E+00
2.78045986E-04 9.21493869E-05 0.00000000E+00 -3.73579063E-09 5.06432940E-08
-5.76291040E-08 -9.91926589E-08 0.00000000E+00 2.32323578E-08 -9.43637068E-05
-2.81722060E-01 -2.31471844E-01 0.00000000E+00 3.69254938E-04 1.02278085E-04
-9.30525461E-03 0.00000000E+00 -1.46461864E-03 -7.23991451E-04 5.05930969E-03
0.00000000E+00 1.52260372E-04 8.74614293E-04 4.07288018E-03 0.00000000E+00
5.31707930E-03 -4.81694964E-03 -9.97765006E-04 0.00000000E+00 -2.78045986E-04
9.21493869E-05 0.00000000E+00 -1.86457139E-04 2.15688741E-03 -3.06023771E-03
-4.08979451E-03 0.00000000E+00 5.62035980E-04 8.79292454E-04 -1.86457139E-04
2.15688741E-03 -3.06023771E-03 -4.08979451E-03 0.00000000E+00 -5.62035980E-04
8.79292454E-04 -3.73579063E-09 5.06432940E-08 -5.76291040E-08 -9.91926589E-08
0.00000000E+00 -2.32323578E-08 -9.43637068E-05 1.63139102E-01 1.34040245E-01
0.00000000E+00 5.28685114E-04 -3.68788545E-04 5.38804266E-03 0.00000000E+00
-2.41486680E-03 1.46432273E-03 -2.97238266E-03 0.00000000E+00 1.06434426E-03
-1.24135542E-04 -2.49499702E-03 0.00000000E+00 1.35867016E-03 -5.30421107E-03
-8.88473217E-04 0.00000000E+00 8.16192263E-04 -9.01044955E-04 0.00000000E+00
-1.63139102E-01 -1.34040245E-01 0.00000000E+00 5.28685114E-04 3.68788545E-04
-5.38804266E-03 0.00000000E+00 -2.41486680E-03 -1.46432273E-03 2.97238266E-03
0.00000000E+00 1.06434426E-03 1.24135542E-04 2.49499702E-03 0.00000000E+00
1.35867016E-03 5.30421107E-03 8.88473217E-04 0.00000000E+00 8.16192263E-04
9.01044955E-04 0.00000000E+00 3.24814451E-01 2.66878416E-01 0.00000000E+00
-1.10968922E-04 -4.79545421E-09 1.07271929E-02 0.00000000E+00 1.23471228E-04
8.37426397E-09 -5.78946431E-03 0.00000000E+00 7.53682064E-04 -1.17870976E-08
-4.62069491E-03 0.00000000E+00 -7.91768863E-03 5.30315734E-08 1.64936736E-04
0.00000000E+00 2.70612523E-10 -6.73334041E-04 0.00000000E+00 1.08493083E-04
-1.25229960E-03 1.76178238E-03 2.35678422E-03 0.00000000E+00 2.31041860E-04
5.63551212E-04 -3.24814451E-01 -2.66878416E-01 0.00000000E+00 -1.10968922E-04
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