diff --git a/data/water_aug-cc-pVDZ_CC3.dat b/data/water_aug-cc-pVDZ_CC3.dat
index f1ec97e5..43acc533 100644
--- a/data/water_aug-cc-pVDZ_CC3.dat
+++ b/data/water_aug-cc-pVDZ_CC3.dat
@@ -4,11 +4,12 @@
 # basis  : aug-cc-pVDZ,gaussian
 # doi    : 10.1021/acs.jctc.8b00406
 
-       start                  end
-###################   ############################
-#  type  Spin  number  Symm      Spin  number  Symm     eV
-    ver    1     1      A_1       1     1       B_1    7.51
-    ver    1     1      A_1       1     1       A_2    9.29
-    ver    1     1      A_1       1     2       A_1    9.92
-    ver    1     1      A_1       3     1       A_2    9.12
-    ver    1     1      A_1       3     1       A_1    9.47
+#       start                  end             data
+###################   ####################### #######
+#  Spin  number  Symm      Spin  number  Symm  E_vert  
+     1     1      A_1       1     1       B_1   7.51
+     1     1      A_1       1     1       A_2   9.29
+     1     1      A_1       1     2       A_1   9.92
+     1     1      A_1       1     3       B_1   7.13
+     1     1      A_1       3     1       A_2   9.12
+     1     1      A_1       3     1       A_1   9.47