From 90c1ccb56c1c2e986773bc0f5d7c9e74db5c151f Mon Sep 17 00:00:00 2001
From: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
Date: Tue, 10 Jun 2025 14:38:25 +0900
Subject: [PATCH] [examples] fix and add bond orders

Signed-off-by: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
---
 examples/caffeine-nwchem.cjson |  8 ++++----
 examples/water_psi4_oc.cjson   | 12 ++++++++++++
 2 files changed, 16 insertions(+), 4 deletions(-)

diff --git a/examples/caffeine-nwchem.cjson b/examples/caffeine-nwchem.cjson
index 13899f8..8de992b 100644
--- a/examples/caffeine-nwchem.cjson
+++ b/examples/caffeine-nwchem.cjson
@@ -1262,10 +1262,13 @@
       1,
       1,
       1,
+      2,
       1,
       1,
       1,
       1,
+      2,
+      2,
       1,
       1,
       1,
@@ -1278,10 +1281,7 @@
       1,
       1,
       1,
-      1,
-      1,
-      1,
-      1
+      2
     ]
   },
   "chemicalJson": 1,
diff --git a/examples/water_psi4_oc.cjson b/examples/water_psi4_oc.cjson
index 438ae62..419ec02 100644
--- a/examples/water_psi4_oc.cjson
+++ b/examples/water_psi4_oc.cjson
@@ -8,6 +8,18 @@
     },
     "elements": { "number": [8, 1, 1] }
   },
+  "bonds": {
+    "connections": {
+      "index": [
+        0, 1,
+        0, 2
+      ]
+    },
+    "order": [
+      1,
+      1
+    ]
+  },
   "basisSet": {
     "coefficients": [ 0.0018311, 0.0139501, 0.0684451, 0.2327143, 0.470193,
                       0.3585209, -0.1107775, -0.1480263, 1.130767, 0.0708743,