diff --git a/Cargo.lock b/Cargo.lock
index ebeb8a1..a7f6f33 100644
--- a/Cargo.lock
+++ b/Cargo.lock
@@ -167,9 +167,9 @@ dependencies = [
 
 [[package]]
 name = "clap"
-version = "4.5.20"
+version = "4.5.23"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "b97f376d85a664d5837dbae44bf546e6477a679ff6610010f17276f686d867e8"
+checksum = "3135e7ec2ef7b10c6ed8950f0f792ed96ee093fa088608f1c76e569722700c84"
 dependencies = [
  "clap_builder",
  "clap_derive",
@@ -177,9 +177,9 @@ dependencies = [
 
 [[package]]
 name = "clap_builder"
-version = "4.5.20"
+version = "4.5.23"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "19bc80abd44e4bed93ca373a0704ccbd1b710dc5749406201bb018272808dc54"
+checksum = "30582fc632330df2bd26877bde0c1f4470d57c582bbc070376afcd04d8cb4838"
 dependencies = [
  "anstream",
  "anstyle",
@@ -201,9 +201,9 @@ dependencies = [
 
 [[package]]
 name = "clap_lex"
-version = "0.7.2"
+version = "0.7.4"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "1462739cb27611015575c0c11df5df7601141071f07518d56fcc1be504cbec97"
+checksum = "f46ad14479a25103f283c0f10005961cf086d8dc42205bb44c46ac563475dca6"
 
 [[package]]
 name = "colorchoice"
@@ -473,9 +473,9 @@ checksum = "bbd2bcb4c963f2ddae06a2efc7e9f3591312473c50c6685e1f298068316e66fe"
 
 [[package]]
 name = "libc"
-version = "0.2.167"
+version = "0.2.169"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "09d6582e104315a817dff97f75133544b2e094ee22447d2acf4a74e189ba06fc"
+checksum = "b5aba8db14291edd000dfcc4d620c7ebfb122c613afb886ca8803fa4e128a20a"
 
 [[package]]
 name = "libgit2-sys"
@@ -740,9 +740,9 @@ dependencies = [
 
 [[package]]
 name = "proc-macro2"
-version = "1.0.86"
+version = "1.0.92"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "5e719e8df665df0d1c8fbfd238015744736151d4445ec0836b8e628aae103b77"
+checksum = "37d3544b3f2748c54e147655edb5025752e2303145b5aefb3c3ea2c78b973bb0"
 dependencies = [
  "unicode-ident",
 ]
@@ -837,9 +837,9 @@ dependencies = [
 
 [[package]]
 name = "rustc-hash"
-version = "2.0.0"
+version = "2.1.0"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "583034fd73374156e66797ed8e5b0d5690409c9226b22d87cb7f19821c05d152"
+checksum = "c7fb8039b3032c191086b10f11f319a6e99e1e82889c5cc6046f515c9db1d497"
 
 [[package]]
 name = "rustix"
@@ -871,18 +871,18 @@ dependencies = [
 
 [[package]]
 name = "serde"
-version = "1.0.204"
+version = "1.0.216"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "bc76f558e0cbb2a839d37354c575f1dc3fdc6546b5be373ba43d95f231bf7c12"
+checksum = "0b9781016e935a97e8beecf0c933758c97a5520d32930e460142b4cd80c6338e"
 dependencies = [
  "serde_derive",
 ]
 
 [[package]]
 name = "serde_derive"
-version = "1.0.204"
+version = "1.0.216"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "e0cd7e117be63d3c3678776753929474f3b04a43a080c744d6b0ae2a8c28e222"
+checksum = "46f859dbbf73865c6627ed570e78961cd3ac92407a2d117204c49232485da55e"
 dependencies = [
  "proc-macro2",
  "quote",
@@ -960,9 +960,9 @@ dependencies = [
 
 [[package]]
 name = "syn"
-version = "2.0.72"
+version = "2.0.90"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "dc4b9b9bf2add8093d3f2c0204471e951b2285580335de42f9d2534f3ae7a8af"
+checksum = "919d3b74a5dd0ccd15aeb8f93e7006bd9e14c295087c9896a110f490752bcf31"
 dependencies = [
  "proc-macro2",
  "quote",
diff --git a/Cargo.toml b/Cargo.toml
index 5594694..68e69ec 100644
--- a/Cargo.toml
+++ b/Cargo.toml
@@ -7,7 +7,7 @@ edition = "2021"
 
 [dependencies]
 intder = { git = "https://github.com/ntBre/intder" }
-libc = "0.2.155"
+libc = "0.2.169"
 nalgebra = "0.33.2"
 psqs = { git = "https://github.com/ntBre/psqs" }
 rust-anpass = { git = "https://github.com/ntBre/rust-anpass" }
@@ -17,8 +17,8 @@ spectro = { git = "https://github.com/ntBre/spectro" }
 symm = { git = "https://github.com/ntBre/symm" }
 taylor = { git = "https://github.com/ntBre/taylor" }
 toml = "0.8.10"
-rustc-hash = "2.0.0"
-clap = { version = "4.5.20", features = ["derive"] }
+rustc-hash = "2.1.0"
+clap = { version = "4.5.23", features = ["derive"] }
 env_logger = "0.11.3"
 log = "0.4.22"
 
diff --git a/src/coord_type/cart.rs b/src/coord_type/cart.rs
index d877af6..6cd61ea 100644
--- a/src/coord_type/cart.rs
+++ b/src/coord_type/cart.rs
@@ -12,7 +12,7 @@ use spectro::{Output, Spectro};
 use symm::{Molecule, PointGroup};
 
 use crate::{
-    config::Config, coord_type::CHK_NAME, make_check, optimize, ref_energy,
+    config::Config, coord_type::CHK_NAME, die, make_check, optimize, ref_energy,
 };
 
 use super::{
@@ -258,6 +258,9 @@ impl Cart {
             };
             (Geom::Xyz(cart), res.energy)
         } else {
+            if !config.geometry.is_xyz() {
+                die!("expected an XYZ geometry, not Zmat");
+            }
             let ref_energy = ref_energy(
                 queue,
                 config.geometry.clone(),