| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Polarizability XX w=0.0 |
1.503497100000000e+01 |
1.503497300000000e+01 |
7.520000000000000e-06 |
-2.000000000279556e-06 |
PASS |
| Polarizability YY w=0.0 |
1.207833000000000e+01 |
1.207834000000000e+01 |
6.040000000000000e-05 |
-1.000000000139778e-05 |
PASS |
| Polarizability ZZ w=0.0 |
2.225937400000000e+01 |
2.205098900000000e+01 |
1.100000000000000e-05 |
2.083849999999998e-01 |
FAIL |
| Polarizability XX w=0.1 |
1.568034900000000e+01 |
1.568035400000000e+01 |
7.839999999999999e-06 |
-4.999999999810711e-06 |
PASS |
| Polarizability YY w=0.1 |
1.254943700000000e+01 |
1.254943700000000e+01 |
6.270000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Polarizability ZZ w=0.1 |
2.771658100000000e+01 |
2.751903300000000e+01 |
1.380000000000000e-05 |
1.975480000000012e-01 |
FAIL |
| Cross sect. (avg) w=0.1 |
5.843591600000000e-03 |
5.848379800000000e-03 |
2.920000000000000e-09 |
-4.788200000000430e-06 |
FAIL |
| Cross sect. (ani) w=0.1 |
1.165543800000000e-02 |
1.166720400000000e-02 |
5.830000000000000e-09 |
-1.176599999999986e-05 |
FAIL |
| Hyperpolarizability w=0.0 |
5.230537600000000e+00 |
-2.464957400000000e+01 |
1.230000000000000e-05 |
2.988011160000000e+01 |
FAIL |
| Hyperpolarizability w=0.1 Re |
8.681267200000001e+01 |
7.510437800000001e+01 |
3.760000000000000e-05 |
1.170829400000000e+01 |
FAIL |
| Hyperpolarizability w=0.1 Im |
-3.078740200000000e-01 |
-3.995406400000000e-01 |
7.419999999999999e-07 |
9.166661999999998e-02 |
FAIL |
| Born charge O XX w=0.0 |
-1.485190000000000e-01 |
-1.485190000000000e-01 |
7.430000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Born charge O YY w=0.0 |
-3.459120000000000e-01 |
-3.459000000000000e-01 |
1.730000000000000e-03 |
-1.200000000001200e-05 |
PASS |
| Born charge O ZZ w=0.0 |
-3.259980000000000e-01 |
-3.269900000000000e-02 |
1.630000000000000e-05 |
-2.932990000000000e-01 |
FAIL |
| Born charge diff w=0.0 |
-5.505200000000000e-02 |
1.185000000000000e-02 |
5.920000000000000e-05 |
-6.690199999999999e-02 |
FAIL |
| Born charge O XX w=0.1 |
-1.921750000000000e-01 |
-1.921780000000000e-01 |
9.609999999999999e-08 |
2.999999999975245e-06 |
FAIL |
| Born charge O YY w=0.1 |
-4.029460000000000e-01 |
-4.029470000000000e-01 |
2.010000000000000e-05 |
9.999999999732445e-07 |
PASS |
| Born charge O ZZ w=0.1 |
-1.584250000000000e-01 |
1.195110000000000e-01 |
5.980000000000000e-06 |
-2.779360000000000e-01 |
FAIL |
| Born charge diff w=0.1 |
-1.158210000000000e-01 |
-5.075000000000000e-02 |
2.540000000000000e-04 |
-6.507099999999999e-02 |
FAIL |
| Born charge O XX w=-0.2 |
-3.508240000000000e-01 |
-3.508420000000000e-01 |
1.750000000000000e-05 |
1.799999999996249e-05 |
FAIL |
| Born charge O YY w=-0.2 |
-6.100840000000000e-01 |
-6.100790000000000e-01 |
3.050000000000000e-05 |
-4.999999999921734e-06 |
PASS |
| Born charge O ZZ w=-0.2 |
-2.027345000000000e+00 |
-1.772797000000000e+00 |
8.860000000000000e-06 |
-2.545480000000000e-01 |
FAIL |
| Born charge diff w=-0.2 |
-1.889870000000000e-01 |
-1.415050000000000e-01 |
7.080000000000000e-06 |
-4.748200000000000e-02 |
FAIL |