@@ -94,9 +94,9 @@ int main()
94
94
I(0,0) += mi * (mol.geom[ i] [ 1 ] * mol.geom[ i] [ 1 ] + mol.geom[ i] [ 2 ] * mol.geom[ i] [ 2 ] );
95
95
I(1,1) += mi * (mol.geom[ i] [ 0 ] * mol.geom[ i] [ 0 ] + mol.geom[ i] [ 2 ] * mol.geom[ i] [ 2 ] );
96
96
I(2,2) += mi * (mol.geom[ i] [ 0 ] * mol.geom[ i] [ 0 ] + mol.geom[ i] [ 1 ] * mol.geom[ i] [ 1 ] );
97
- I(0,1) + = mi * mol.geom[ i] [ 0 ] * mol.geom[ i] [ 1 ] ;
98
- I(0,2) + = mi * mol.geom[ i] [ 0 ] * mol.geom[ i] [ 2 ] ;
99
- I(1,2) + = mi * mol.geom[ i] [ 1 ] * mol.geom[ i] [ 2 ] ;
97
+ I(0,1) - = mi * mol.geom[ i] [ 0 ] * mol.geom[ i] [ 1 ] ;
98
+ I(0,2) - = mi * mol.geom[ i] [ 0 ] * mol.geom[ i] [ 2 ] ;
99
+ I(1,2) - = mi * mol.geom[ i] [ 1 ] * mol.geom[ i] [ 2 ] ;
100
100
}
101
101
102
102
I (1,0) = I(0,1);
@@ -215,9 +215,9 @@ Torsional angles:
215
215
Molecular center of mass: 0.64494926 0.00000000 2.31663792
216
216
217
217
Moment of inertia tensor (amu bohr^2):
218
- 156.154091561645 0.000000000000 52.855584120568
218
+ 156.154091561645 0.000000000000 - 52.855584120568
219
219
0.000000000000 199.371126996236 0.000000000000
220
- 52.855584120568 0.000000000000 54.459548882464
220
+ - 52.855584120568 0.000000000000 54.459548882464
221
221
222
222
Principal moments of inertia (amu * bohr^2):
223
223
31.964078 178.649562 199.371127
0 commit comments