diff --git a/data/water_aug-cc-pVDZ_CC3.dat b/data/water_aug-cc-pVDZ_CC3.dat
new file mode 100644
index 00000000..f1ec97e5
--- /dev/null
+++ b/data/water_aug-cc-pVDZ_CC3.dat
@@ -0,0 +1,14 @@
+# title  : Water
+# code
+# method : CC3
+# 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
diff --git a/data/water_aug-cc-pVDZ_CC3.json b/data/water_aug-cc-pVDZ_CC3.json
index ec939424..59f1819e 100644
--- a/data/water_aug-cc-pVDZ_CC3.json
+++ b/data/water_aug-cc-pVDZ_CC3.json
@@ -1,22 +1,19 @@
 {
     "molecule": "water",
-    "remark": "",
     "code": {
         "name": "",
         "version": ""
     },
     "basis": {
         "type": "gaussian",
-        "name": "aug-cc-pVDZ",
-        "size": 3
+        "name": "aug-cc-pVDZ"
     },
-    "parameters": {    },
     "method": "CC3",
     "exitations": [
         {
-            "type": "",
+            "type": "vert",
             "start": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 1,
                 "symetry": "A_1"
             },
@@ -28,70 +25,71 @@
             "energy": 7.51
         },
         {
-            "type": "",
+            "type": "vert",
             "start": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 1,
                 "symetry": "A_1"
             },
             "end": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 1,
                 "symetry": "A_2"
             },
             "energy": 9.29
         },
         {
-            "type": "",
+            "type": "vert",
             "start": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 1,
                 "symetry": "A_1"
             },
             "end": {
-                "num": 2,
+                "number": 2,
                 "multiplicity": 1,
                 "symetry": "A_1"
             },
             "energy": 9.92
         },
         {
-            "type": "",
+            "type": "vert",
             "start": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 1,
                 "symetry": "A_1"
             },
             "end": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 3,
                 "symetry": "B_1"
             },
             "energy": 7.13
         },
         {
-            "type": "",
+            "type": "vert",
             "start": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 1,
                 "symetry": "A_1"
             },
             "end": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 3,
                 "symetry": "A_2"
             },
-            "energy": 9.12
+            "energy": 9.12,
+            "error": 0.0
         },
         {
-            "type": "",
+            "type": "vert",
             "start": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 1,
-                "symetry": "A_1"
+                "symmetry": "A_1"
             },
             "end": {
-                "num": 1,
+                "number": 1,
                 "multiplicity": 3,
                 "symetry": "A_1"
             },
diff --git a/data/water_aug-cc-pVDZ_CC3.toto b/data/water_aug-cc-pVDZ_CC3.toto
deleted file mode 100644
index d1365444..00000000
--- a/data/water_aug-cc-pVDZ_CC3.toto
+++ /dev/null
@@ -1,16 +0,0 @@
-# title  : Water
-# method : CC3
-# basis  : aug-cc-pVDZ
-# doi    : 10.1021/acs.jctc.8b00406
-
-# Spin   Symm    eV
-   1     1 A1    0.                                                                           
-   1     1 B1    7.51
-   1     1 A2    9.29
-   1     2 A1    9.92
-   3     1 A2    9.12
-   3     1 A1    9.47
-
-
-
-