| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.450000000000000e-07 |
0.000000000000000e+00 |
PASS |
| eigenvalue [1] |
-1.738129500000000e+01 |
-1.738129500000000e+01 |
1.740000000000000e-13 |
-3.552713678800501e-15 |
PASS |
| eigenvalue [2] |
-5.837069000000000e+00 |
-5.837069000000001e+00 |
2.920000000000000e-05 |
8.881784197001252e-16 |
PASS |
| eigenvalue [3] |
-5.835294000000000e+00 |
-5.835293999999999e+00 |
5.840000000000000e-14 |
-8.881784197001252e-16 |
PASS |
| eigenvalue [4] |
-5.834506000000000e+00 |
-5.834506000000000e+00 |
2.920000000000000e-07 |
0.000000000000000e+00 |
PASS |
| electrons-solvent int. energy |
-2.705057140000000e+01 |
-2.705057140000000e+01 |
1.350000000000000e-06 |
3.552713678800501e-15 |
PASS |
| nuclei-solvent int. energy |
2.383975967000000e+01 |
2.383975967000000e+01 |
1.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| molecule-solvent int. energy |
-3.210811730000000e+00 |
-3.210811730000000e+00 |
3.210000000000000e-14 |
0.000000000000000e+00 |
PASS |
| electronic pol. charge |
-7.840514180000000e+00 |
-7.840514180000000e+00 |
7.840000000000000e-14 |
-8.881784197001252e-16 |
PASS |
| nuclear pol. charge |
6.909527200000000e+00 |
6.909527199999999e+00 |
3.450000000000000e-06 |
8.881784197001252e-16 |
PASS |