Merge pull request #225 from berquist/more-rotational-constants

Updates for increased rotational constant testing

Author: berquist

DALTON/DALTON-2018/irc_point_nosym.dal

@@ -0,0 +1,23 @@
+BASIS
+STO-3G
+---
+---
+Atomtypes=3 Angstrom Charge=0 Nosymmetry
+Charge=6.0 Atoms=1
+ C        0.027792    0.024268   -0.042053
+Charge=1.0 Atoms=3
+ H        0.464553   -0.923210   -0.237637
+ H        0.464653    0.667602    0.680443
+ H       -0.915877    0.267248   -0.462975
+Charge=17.0 Atoms=2
+Cl        1.178751    1.029248   -1.783568
+Cl       -1.188671   -1.037911    1.798579
+
+**DALTON INPUT
+.RUN WAVE FUNCTIONS
+*MOLBAS
+.PRINT
+5
+**WAVE FUNCTIONS
+.HF
+**END OF DALTON INPUT