From 264191627709b281930257d6d7a6b30ab858ee19 Mon Sep 17 00:00:00 2001
From: rroodll <139884082+rroodll@users.noreply.github.com>
Date: Mon, 4 Nov 2024 15:34:03 -0500
Subject: [PATCH 1/5] Removed the csv files from gitignore

---
 .gitignore | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/.gitignore b/.gitignore
index 3620f4e..5d671ff 100644
--- a/.gitignore
+++ b/.gitignore
@@ -153,9 +153,6 @@ src/QSP/originalQSP/prec1em6*
 # QASM:
 #*.qasm - removed this because we have a few QASM test files that need to be part of the repo
 
-# Data:
-*.csv
-
 # Stuff:
 benchmark_data/*
 generated_circuits/*

From f3d8aac5995848db79b5929aaf003a74c96fa295 Mon Sep 17 00:00:00 2001
From: rroodll <139884082+rroodll@users.noreply.github.com>
Date: Mon, 4 Nov 2024 15:44:06 -0500
Subject: [PATCH 2/5] #7 #24 committing missing pictures

---
 .../figures/fig-aef_workflow.png              | Bin 0 -> 95305 bytes
 .../LocalChemistry/chemistry_instances.csv    | 342 ++++++++++++++++++
 2 files changed, 342 insertions(+)
 create mode 100644 Examples/AngleGeneration/figures/fig-aef_workflow.png
 create mode 100644 Examples/ApplicationInstances/LocalChemistry/chemistry_instances.csv

diff --git a/Examples/AngleGeneration/figures/fig-aef_workflow.png b/Examples/AngleGeneration/figures/fig-aef_workflow.png
new file mode 100644
index 0000000000000000000000000000000000000000..3eb0218aff4e3e596a80ce92ddb547e7ca881bb7
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diff --git a/Examples/ApplicationInstances/LocalChemistry/chemistry_instances.csv b/Examples/ApplicationInstances/LocalChemistry/chemistry_instances.csv
new file mode 100644
index 0000000..b6b5fdf
--- /dev/null
+++ b/Examples/ApplicationInstances/LocalChemistry/chemistry_instances.csv
@@ -0,0 +1,342 @@
+,molecule,geometry,basis,charge,multiplicity,avas_atomic_orbitals,avas_minao,method_type
+0,2.0_TiN,"['Ti 0.0 0.0 0.0', 'N 0.0 0.0 3.12256']",def2-svp, 0,2.0,"['Ti 4s', 'Ti 3d', 'N 2s', 'N 2p']",STO-3G,CC
+1,1.5_TiN,"['Ti 0.0 0.0 0.0', 'N 0.0 0.0 2.34192']",def2-svp, 0,2.0,"['Ti 4s', 'Ti 3d', 'N 2s', 'N 2p']",STO-3G,CC
+2,1.0_TiN,"['Ti 0.0 0.0 0.0', 'N 0.0 0.0 1.56128']",def2-svp, 0,2.0,"['Ti 4s', 'Ti 3d', 'N 2s', 'N 2p']",STO-3G,CC
+3,2.0_VS,"['V 0.0 0.0 0.0', 'S 0.0 0.0 4.056744']",def2-svp, 0,4.0,"['S 3s', 'S 3p', 'V 4s', 'V 3d']",STO-3G,CC
+4,1.5_VS,"['V 0.0 0.0 0.0', 'S 0.0 0.0 3.042558']",def2-svp, 0,4.0,"['S 3s', 'S 3p', 'V 4s', 'V 3d']",STO-3G,CC
+5,1.0_VS,"['V 0.0 0.0 0.0', 'S 0.0 0.0 2.028372']",def2-svp, 0,4.0,"['S 3s', 'S 3p', 'V 4s', 'V 3d']",STO-3G,CC
+6,1.0_VH,"['V 0.0 0.0 0.0', 'H 0.0 0.0 1.68482']",def2-svp, 0,5.0,"['V 4s', 'V 3d', 'H 1s']",STO-3G,CC
+7,1.5_VH,"['V 0.0 0.0 0.0', 'H 0.0 0.0 2.52723']",def2-svp, 0,5.0,"['V 4s', 'V 3d', 'H 1s']",STO-3G,CC
+8,2.0_VH,"['V 0.0 0.0 0.0', 'H 0.0 0.0 3.36964']",def2-svp, 0,5.0,"['V 4s', 'V 3d', 'H 1s']",STO-3G,CC
+9,1.5_TiH,"['Ti 0.0 0.0 0.0', 'H 0.0 0.0 2.66313']",def2-svp, 0,4.0,"['H 1s', 'Ti 4s', 'Ti 3d']",STO-3G,CC
+10,2.0_TiH,"['Ti 0.0 0.0 0.0', 'H 0.0 0.0 3.55084']",def2-svp, 0,4.0,"['H 1s', 'Ti 4s', 'Ti 3d']",STO-3G,CC
+11,1.0_TiH,"['Ti 0.0 0.0 0.0', 'H 0.0 0.0 1.77542']",def2-svp, 0,4.0,"['H 1s', 'Ti 4s', 'Ti 3d']",STO-3G,CC
+12,1.0_VN,"['V 0.0 0.0 0.0', 'N 0.0 0.0 1.5333']",def2-svp, 0,3.0,"['V 4s', 'V 3d', 'N 2s', 'N 2p']",STO-3G,CC
+13,1.5_VN,"['V 0.0 0.0 0.0', 'N 0.0 0.0 2.29995']",def2-svp, 0,3.0,"['V 4s', 'V 3d', 'N 2s', 'N 2p']",STO-3G,CC
+14,2.0_VN,"['V 0.0 0.0 0.0', 'N 0.0 0.0 3.0666']",def2-svp, 0,3.0,"['V 4s', 'V 3d', 'N 2s', 'N 2p']",STO-3G,CC
+15,1.0_TiS,"['Ti 0.0 0.0 0.0', 'S 0.0 0.0 2.06665']",def2-svp, 0,3.0,"['S 3s', 'S 3p', 'Ti 4s', 'Ti 3d']",STO-3G,CC
+16,2.0_TiS,"['Ti 0.0 0.0 0.0', 'S 0.0 0.0 4.1333']",def2-svp, 0,3.0,"['S 3s', 'S 3p', 'Ti 4s', 'Ti 3d']",STO-3G,CC
+17,1.5_TiS,"['Ti 0.0 0.0 0.0', 'S 0.0 0.0 3.099975']",def2-svp, 0,3.0,"['S 3s', 'S 3p', 'Ti 4s', 'Ti 3d']",STO-3G,CC
+18,2.0_B2,"['B 0.0 0.0 0.0', 'B 0.0 0.0 3.31484']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p']",STO-3G,CC
+19,1.5_B2,"['B 0.0 0.0 0.0', 'B 0.0 0.0 2.48613']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p']",STO-3G,CC
+20,1.0_B2,"['B 0.0 0.0 0.0', 'B 0.0 0.0 1.65742']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p']",STO-3G,CC
+21,1.0_NO,"['N 0.0 0.0 0.0', 'O 0.0 0.0 1.16596']",cc-pvdz, 0,2.0,"['O 2s', 'O 2p', 'N 2s', 'N 2p']",STO-3G,CC
+22,1.5_NO,"['N 0.0 0.0 0.0', 'O 0.0 0.0 1.74894']",cc-pvdz, 0,2.0,"['O 2s', 'O 2p', 'N 2s', 'N 2p']",STO-3G,CC
+23,2.0_NO,"['N 0.0 0.0 0.0', 'O 0.0 0.0 2.33192']",cc-pvdz, 0,2.0,"['O 2s', 'O 2p', 'N 2s', 'N 2p']",STO-3G,CC
+24,1.0_ScS,"['Sc 0.0 0.0 0.0', 'S 0.0 0.0 2.123176']",def2-svp, 0,2.0,"['S 3s', 'S 3p', 'Sc 4s', 'Sc 3d']",STO-3G,CC
+25,1.5_ScS,"['Sc 0.0 0.0 0.0', 'S 0.0 0.0 3.184764']",def2-svp, 0,2.0,"['S 3s', 'S 3p', 'Sc 4s', 'Sc 3d']",STO-3G,CC
+26,2.0_ScS,"['Sc 0.0 0.0 0.0', 'S 0.0 0.0 4.246352']",def2-svp, 0,2.0,"['S 3s', 'S 3p', 'Sc 4s', 'Sc 3d']",STO-3G,CC
+27,2.0_ScH,"['Sc 0.0 0.0 0.0', 'H 0.0 0.0 3.50324']",def2-svp, 0,1.0,"['Sc 4s', 'Sc 3d', 'H 1s']",STO-3G,CC
+28,1.5_ScH,"['Sc 0.0 0.0 0.0', 'H 0.0 0.0 2.62743']",def2-svp, 0,1.0,"['Sc 4s', 'Sc 3d', 'H 1s']",STO-3G,CC
+29,1.0_ScH,"['Sc 0.0 0.0 0.0', 'H 0.0 0.0 1.75162']",def2-svp, 0,1.0,"['Sc 4s', 'Sc 3d', 'H 1s']",STO-3G,CC
+30,2.0_CF,"['C 0.0 0.0 0.0', 'F 0.0 0.0 2.595478']",cc-pvdz, 0,2.0,"['F 2s', 'F 2p', 'C 2s', 'C 2p']",STO-3G,CC
+31,1.5_CF,"['C 0.0 0.0 0.0', 'F 0.0 0.0 1.946608']",cc-pvdz, 0,2.0,"['F 2s', 'F 2p', 'C 2s', 'C 2p']",STO-3G,CC
+32,1.0_CF,"['C 0.0 0.0 0.0', 'F 0.0 0.0 1.297739']",cc-pvdz, 0,2.0,"['F 2s', 'F 2p', 'C 2s', 'C 2p']",STO-3G,CC
+33,1.5_ScN,"['Sc 0.0 0.0 0.0', 'N 0.0 0.0 2.488455']",def2-svp, 0,1.0,"['Sc 4s', 'Sc 3d', 'N 2s', 'N 2p']",STO-3G,CC
+34,2.0_ScN,"['Sc 0.0 0.0 0.0', 'N 0.0 0.0 3.31794']",def2-svp, 0,1.0,"['Sc 4s', 'Sc 3d', 'N 2s', 'N 2p']",STO-3G,CC
+35,1.0_ScN,"['Sc 0.0 0.0 0.0', 'N 0.0 0.0 1.65897']",def2-svp, 0,1.0,"['Sc 4s', 'Sc 3d', 'N 2s', 'N 2p']",STO-3G,CC
+36,2.0_ZnS,"['Zn 0.0 0.0 0.0', 'S 0.0 0.0 4.11836']",def2-svp, 0,1.0,"['S 3s', 'S 3p', 'Zn 4s', 'Zn 3d']",STO-3G,CC
+37,1.5_ZnS,"['Zn 0.0 0.0 0.0', 'S 0.0 0.0 3.08877']",def2-svp, 0,1.0,"['S 3s', 'S 3p', 'Zn 4s', 'Zn 3d']",STO-3G,CC
+38,1.0_ZnS,"['Zn 0.0 0.0 0.0', 'S 0.0 0.0 2.05918']",def2-svp, 0,1.0,"['S 3s', 'S 3p', 'Zn 4s', 'Zn 3d']",STO-3G,CC
+39,1.0_ZnH,"['Zn 0.0 0.0 0.0', 'H 0.0 0.0 1.63822']",def2-svp, 0,2.0,"['H 1s', 'Zn 4s', 'Zn 3d']",STO-3G,CC
+40,1.5_ZnH,"['Zn 0.0 0.0 0.0', 'H 0.0 0.0 2.45733']",def2-svp, 0,2.0,"['H 1s', 'Zn 4s', 'Zn 3d']",STO-3G,CC
+41,2.0_ZnH,"['Zn 0.0 0.0 0.0', 'H 0.0 0.0 3.27644']",def2-svp, 0,2.0,"['H 1s', 'Zn 4s', 'Zn 3d']",STO-3G,CC
+42,1.0_CoH,"['Co 0.0 0.0 0.0', 'H 0.0 0.0 1.493431']",def2-svp, 0,3.0,"['Co 4s', 'Co 3d', 'H 1s']",STO-3G,CC
+43,2.0_CoH,"['Co 0.0 0.0 0.0', 'H 0.0 0.0 2.986862']",def2-svp, 0,3.0,"['Co 4s', 'Co 3d', 'H 1s']",STO-3G,CC
+44,1.5_CoH,"['Co 0.0 0.0 0.0', 'H 0.0 0.0 2.240146']",def2-svp, 0,3.0,"['Co 4s', 'Co 3d', 'H 1s']",STO-3G,CC
+45,1.5_CoS,"['Co 0.0 0.0 0.0', 'S 0.0 0.0 2.974662']",def2-svp, 0,4.0,"['Co 4s', 'Co 3d', 'S 3s', 'S 3p']",STO-3G,CC
+46,2.0_CoS,"['Co 0.0 0.0 0.0', 'S 0.0 0.0 3.966216']",def2-svp, 0,4.0,"['Co 4s', 'Co 3d', 'S 3s', 'S 3p']",STO-3G,CC
+47,1.0_CoS,"['Co 0.0 0.0 0.0', 'S 0.0 0.0 1.983108']",def2-svp, 0,4.0,"['Co 4s', 'Co 3d', 'S 3s', 'S 3p']",STO-3G,CC
+48,1.0_ZnN,"['Zn 0.0 0.0 0.0', 'N 0.0 0.0 2.03734']",def2-svp, 0,4.0,"['Zn 4s', 'Zn 3d', 'N 2s', 'N 2p']",STO-3G,CC
+49,2.0_ZnN,"['Zn 0.0 0.0 0.0', 'N 0.0 0.0 4.07468']",def2-svp, 0,4.0,"['Zn 4s', 'Zn 3d', 'N 2s', 'N 2p']",STO-3G,CC
+50,1.5_ZnN,"['Zn 0.0 0.0 0.0', 'N 0.0 0.0 3.05601']",def2-svp, 0,4.0,"['Zn 4s', 'Zn 3d', 'N 2s', 'N 2p']",STO-3G,CC
+51,1.5_MnN,"['Mn 0.0 0.0 0.0', 'N 0.0 0.0 2.307135']",def2-svp, 0,5.0,"['Mn 4s', 'Mn 3d', 'N 2s', 'N 2p']",STO-3G,CC
+52,2.0_MnN,"['Mn 0.0 0.0 0.0', 'N 0.0 0.0 3.07618']",def2-svp, 0,5.0,"['Mn 4s', 'Mn 3d', 'N 2s', 'N 2p']",STO-3G,CC
+53,1.0_MnN,"['Mn 0.0 0.0 0.0', 'N 0.0 0.0 1.53809']",def2-svp, 0,5.0,"['Mn 4s', 'Mn 3d', 'N 2s', 'N 2p']",STO-3G,CC
+54,1.0_MnS,"['Mn 0.0 0.0 0.0', 'S 0.0 0.0 2.032046']",def2-svp, 0,6.0,"['S 3s', 'S 3p', 'Mn 4s', 'Mn 3d']",STO-3G,CC
+55,1.5_MnS,"['Mn 0.0 0.0 0.0', 'S 0.0 0.0 3.048069']",def2-svp, 0,6.0,"['S 3s', 'S 3p', 'Mn 4s', 'Mn 3d']",STO-3G,CC
+56,2.0_MnS,"['Mn 0.0 0.0 0.0', 'S 0.0 0.0 4.064092']",def2-svp, 0,6.0,"['S 3s', 'S 3p', 'Mn 4s', 'Mn 3d']",STO-3G,CC
+57,2.0_CH2,"['C -11.16594 5.48017 -0.0', 'H -13.0342 4.51052 0.0', 'H -9.29765 6.44974 0.0']",cc-pvdz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,CC
+58,1.5_CH2,"['C -8.37446 4.11013 -0.0', 'H -9.77565 3.38289 0.0', 'H -6.97323 4.8373 0.0']",cc-pvdz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,CC
+59,1.0_CH2,"['C -5.58297 2.74009 -0.0', 'H -6.5171 2.25526 0.0', 'H -4.64882 3.22487 0.0']",cc-pvdz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,CC
+60,2.0_MnH,"['Mn 0.0 0.0 0.0', 'H 0.0 0.0 3.48358']",def2-svp, 0,7.0,"['Mn 4s', 'Mn 3d', 'H 1s']",STO-3G,CC
+61,1.5_MnH,"['Mn 0.0 0.0 0.0', 'H 0.0 0.0 2.612685']",def2-svp, 0,7.0,"['Mn 4s', 'Mn 3d', 'H 1s']",STO-3G,CC
+62,1.0_MnH,"['Mn 0.0 0.0 0.0', 'H 0.0 0.0 1.74179']",def2-svp, 0,7.0,"['Mn 4s', 'Mn 3d', 'H 1s']",STO-3G,CC
+63,1.0_BH,"['B 0.0 0.0 0.0', 'H 0.0 0.0 1.27407']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p', 'H 1s']",STO-3G,CC
+64,1.5_BH,"['B 0.0 0.0 0.0', 'H 0.0 0.0 1.911105']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p', 'H 1s']",STO-3G,CC
+65,2.0_BH,"['B 0.0 0.0 0.0', 'H 0.0 0.0 2.54814']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p', 'H 1s']",STO-3G,CC
+66,2.0_NiN,"['Ni 0.0 0.0 0.0', 'N 0.0 0.0 3.1613']",def2-svp, 0,2.0,"['Ni 4s', 'Ni 3d', 'N 2s', 'N 2p']",STO-3G,CC
+67,1.5_NiN,"['Ni 0.0 0.0 0.0', 'N 0.0 0.0 2.370975']",def2-svp, 0,2.0,"['Ni 4s', 'Ni 3d', 'N 2s', 'N 2p']",STO-3G,CC
+68,1.0_NiN,"['Ni 0.0 0.0 0.0', 'N 0.0 0.0 1.58065']",def2-svp, 0,2.0,"['Ni 4s', 'Ni 3d', 'N 2s', 'N 2p']",STO-3G,CC
+69,2.0_BF,"['B 0.0 0.0 0.0', 'F 0.0 0.0 2.588608']",cc-pvdz, 0,1.0,"['F 2s', 'F 2p', 'B 2s', 'B 2p']",STO-3G,CC
+70,1.5_BF,"['B 0.0 0.0 0.0', 'F 0.0 0.0 1.941456']",cc-pvdz, 0,1.0,"['F 2s', 'F 2p', 'B 2s', 'B 2p']",STO-3G,CC
+71,1.0_BF,"['B 0.0 0.0 0.0', 'F 0.0 0.0 1.294304']",cc-pvdz, 0,1.0,"['F 2s', 'F 2p', 'B 2s', 'B 2p']",STO-3G,CC
+72,1.5_CuH,"['Cu 0.0 0.0 0.0', 'H 0.0 0.0 2.195175']",def2-svp, 0,1.0,"['Cu 4s', 'Cu 3d', 'H 1s']",STO-3G,CC
+73,2.0_CuH,"['Cu 0.0 0.0 0.0', 'H 0.0 0.0 2.9269']",def2-svp, 0,1.0,"['Cu 4s', 'Cu 3d', 'H 1s']",STO-3G,CC
+74,1.0_CuH,"['Cu 0.0 0.0 0.0', 'H 0.0 0.0 1.46345']",def2-svp, 0,1.0,"['Cu 4s', 'Cu 3d', 'H 1s']",STO-3G,CC
+75,1.5_HF,"['F 0.0 0.0 0.0', 'H 0.0 0.0 1.402502']",cc-pvdz, 0,1.0,"['F 2s', 'F 2p', 'H 1s']",STO-3G,CC
+76,2.0_HF,"['F 0.0 0.0 0.0', 'H 0.0 0.0 1.870002']",cc-pvdz, 0,1.0,"['F 2s', 'F 2p', 'H 1s']",STO-3G,CC
+77,1.0_HF,"['F 0.0 0.0 0.0', 'H 0.0 0.0 0.935001']",cc-pvdz, 0,1.0,"['F 2s', 'F 2p', 'H 1s']",STO-3G,CC
+78,1.0_CuS,"['Cu 0.0 0.0 0.0', 'S 0.0 0.0 2.064329']",def2-svp, 0,2.0,"['S 3s', 'S 3p', 'Cu 4s', 'Cu 3d']",STO-3G,CC
+79,2.0_CuS,"['Cu 0.0 0.0 0.0', 'S 0.0 0.0 4.128658']",def2-svp, 0,2.0,"['S 3s', 'S 3p', 'Cu 4s', 'Cu 3d']",STO-3G,CC
+80,1.5_CuS,"['Cu 0.0 0.0 0.0', 'S 0.0 0.0 3.096494']",def2-svp, 0,2.0,"['S 3s', 'S 3p', 'Cu 4s', 'Cu 3d']",STO-3G,CC
+81,2.0_CuN,"['Cu 0.0 0.0 0.0', 'N 0.0 0.0 3.51922']",def2-svp, 0,3.0,"['Cu 4s', 'Cu 3d', 'N 2s', 'N 2p']",STO-3G,CC
+82,1.5_CuN,"['Cu 0.0 0.0 0.0', 'N 0.0 0.0 2.639415']",def2-svp, 0,3.0,"['Cu 4s', 'Cu 3d', 'N 2s', 'N 2p']",STO-3G,CC
+83,1.0_CuN,"['Cu 0.0 0.0 0.0', 'N 0.0 0.0 1.75961']",def2-svp, 0,3.0,"['Cu 4s', 'Cu 3d', 'N 2s', 'N 2p']",STO-3G,CC
+84,1.0_BN,"['B 0.0 0.0 0.0', 'N 0.0 0.0 1.28453']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p', 'N 2s', 'N 2p']",STO-3G,CC
+85,1.5_BN,"['B 0.0 0.0 0.0', 'N 0.0 0.0 1.926795']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p', 'N 2s', 'N 2p']",STO-3G,CC
+86,2.0_BN,"['B 0.0 0.0 0.0', 'N 0.0 0.0 2.56906']",cc-pvdz, 0,1.0,"['B 2s', 'B 2p', 'N 2s', 'N 2p']",STO-3G,CC
+87,1.5_NiH,"['Ni 0.0 0.0 0.0', 'H 0.0 0.0 2.16966']",def2-svp, 0,2.0,"['Ni 4s', 'Ni 3d', 'H 1s']",STO-3G,CC
+88,2.0_NiH,"['Ni 0.0 0.0 0.0', 'H 0.0 0.0 2.89288']",def2-svp, 0,2.0,"['Ni 4s', 'Ni 3d', 'H 1s']",STO-3G,CC
+89,1.0_NiH,"['Ni 0.0 0.0 0.0', 'H 0.0 0.0 1.44644']",def2-svp, 0,2.0,"['Ni 4s', 'Ni 3d', 'H 1s']",STO-3G,CC
+90,1.0_NiS,"['Ni 0.0 0.0 0.0', 'S 0.0 0.0 1.96486']",def2-svp, 0,3.0,"['Ni 4s', 'Ni 3d', 'S 3s', 'S 3p']",STO-3G,CC
+91,2.0_NiS,"['Ni 0.0 0.0 0.0', 'S 0.0 0.0 3.92972']",def2-svp, 0,3.0,"['Ni 4s', 'Ni 3d', 'S 3s', 'S 3p']",STO-3G,CC
+92,1.5_NiS,"['Ni 0.0 0.0 0.0', 'S 0.0 0.0 2.94729']",def2-svp, 0,3.0,"['Ni 4s', 'Ni 3d', 'S 3s', 'S 3p']",STO-3G,CC
+93,2.0_CrH,"['Cr 0.0 0.0 0.0', 'H 0.0 0.0 3.28676']",def2-svp, 0,6.0,"['H 1s', 'Cr 4s', 'Cr 3d']",STO-3G,CC
+94,1.5_CrH,"['Cr 0.0 0.0 0.0', 'H 0.0 0.0 2.46507']",def2-svp, 0,6.0,"['H 1s', 'Cr 4s', 'Cr 3d']",STO-3G,CC
+95,1.0_CrH,"['Cr 0.0 0.0 0.0', 'H 0.0 0.0 1.64338']",def2-svp, 0,6.0,"['H 1s', 'Cr 4s', 'Cr 3d']",STO-3G,CC
+96,1.0_CrS,"['Cr 0.0 0.0 0.0', 'S 0.0 0.0 2.028461']",def2-svp, 0,5.0,"['S 3s', 'S 3p', 'Cr 4s', 'Cr 3d']",STO-3G,CC
+97,1.5_CrS,"['Cr 0.0 0.0 0.0', 'S 0.0 0.0 3.042692']",def2-svp, 0,5.0,"['S 3s', 'S 3p', 'Cr 4s', 'Cr 3d']",STO-3G,CC
+98,2.0_CrS,"['Cr 0.0 0.0 0.0', 'S 0.0 0.0 4.056922']",def2-svp, 0,5.0,"['S 3s', 'S 3p', 'Cr 4s', 'Cr 3d']",STO-3G,CC
+99,2.0_OF,"['O 0.0 0.0 0.0', 'F 0.0 0.0 2.72948']",cc-pvdz, 0,2.0,"['O 2s', 'O 2p', 'F 2s', 'F 2p']",STO-3G,CC
+100,1.5_OF,"['O 0.0 0.0 0.0', 'F 0.0 0.0 2.04711']",cc-pvdz, 0,2.0,"['O 2s', 'O 2p', 'F 2s', 'F 2p']",STO-3G,CC
+101,1.0_OF,"['O 0.0 0.0 0.0', 'F 0.0 0.0 1.36474']",cc-pvdz, 0,2.0,"['O 2s', 'O 2p', 'F 2s', 'F 2p']",STO-3G,CC
+102,1.5_CrN,"['Cr 0.0 0.0 0.0', 'N 0.0 0.0 2.269275']",def2-svp, 0,4.0,"['Cr 4s', 'Cr 3d', 'N 2s', 'N 2p']",STO-3G,CC
+103,2.0_CrN,"['Cr 0.0 0.0 0.0', 'N 0.0 0.0 3.0257']",def2-svp, 0,4.0,"['Cr 4s', 'Cr 3d', 'N 2s', 'N 2p']",STO-3G,CC
+104,1.0_CrN,"['Cr 0.0 0.0 0.0', 'N 0.0 0.0 1.51285']",def2-svp, 0,4.0,"['Cr 4s', 'Cr 3d', 'N 2s', 'N 2p']",STO-3G,CC
+105,2.0_Co_N,"['Co 0.0 0.0 0.0', 'N 0.0 0.0 3.15862']",def2-svp, 0,5.0,"['Co 4s', 'Co 3d', 'N 2s', 'N 2p']",STO-3G,CC
+106,1.5_Co_N,"['Co 0.0 0.0 0.0', 'N 0.0 0.0 2.368965']",def2-svp, 0,5.0,"['Co 4s', 'Co 3d', 'N 2s', 'N 2p']",STO-3G,CC
+107,1.0_Co_N,"['Co 0.0 0.0 0.0', 'N 0.0 0.0 1.57931']",def2-svp, 0,5.0,"['Co 4s', 'Co 3d', 'N 2s', 'N 2p']",STO-3G,CC
+108,FeMoCo_triplet,"['S 0.032866 -2.093214 -6.099450', 'Fe 0.017622 -0.056816 -7.223052', 'S 0.143644 -0.401241 -9.315852', 'Fe -1.471854 -0.721074 -4.983076', 'C -0.152873 0.225677 -3.664235', 'Fe -0.118135 1.845485 -2.405214', 'S -0.036661 3.550618 -3.771677', 'Fe -0.049780 1.771611 -5.047025', 'S -1.760858 1.077437 -6.479794', 'Fe 1.306370 -0.657731 -4.880018', 'S 2.846629 -1.294232 -3.368478', 'Fe 1.196355 -0.482357 -2.281465', 'S 1.566535 1.288016 -0.916398', 'Mo -0.186653 -0.006921 0.115165', 'O -0.140683 1.329614 1.698525', 'Fe -1.529490 -0.648712 -2.302651', 'S -1.922731 1.225686 -0.982284', 'S -3.001156 -1.537533 -3.665135', 'S 1.731662 1.109781 -6.342619', 'S -0.092449 -1.984660 -1.157533', 'N 1.598971 -0.845206 1.346832', 'O -1.365000 -0.810743 1.369699', 'C -1.748263 -0.161994 2.555155', 'C 0.321553 1.195240 -10.180658', 'C -0.891249 1.088353 2.753014', 'H -2.802446 0.128482 2.480632', 'H -1.641761 -0.837543 3.407640', 'O -0.904893 1.741420 3.768510', 'H 0.360712 0.987604 -11.249659', 'H -0.529456 1.838638 -9.965894', 'H 1.243686 1.686635 -9.874888', 'C 2.191192 -0.163147 2.313386', 'N 3.212741 -0.875946 2.820353', 'C 3.284255 -2.074995 2.147363', 'C 2.276098 -2.042456 1.234236', 'H 1.996684 -2.787079 0.511609', 'H 4.022709 -2.823292 2.371900', 'H 3.814462 -0.573873 3.568856', 'H 1.907357 0.820486 2.645710']",def2-tzvp, 0,2.0,"['C 2s', 'C 2p', 'S 3s', 'S 3p', 'Mo 5s', 'Mo 4d', 'H 1s', 'O 2s', 'O 2p', 'Fe 4s', 'Fe 3d', 'N 2s', 'N 2p']",STO-3G,DMRG
+109,FeMoCo_3plus,"['S 0.193509 -1.756174 -6.077728', 'Fe -0.073029 0.147462 -7.060398', 'S -0.155670 -0.304014 -9.055299', 'Fe -1.194342 -0.633669 -4.857848', 'C 0.097884 0.293121 -3.822079', 'Fe 0.330922 1.682738 -2.639449', 'S 0.144858 3.427365 -3.756994', 'Fe 0.000866 1.806617 -5.056623', 'S -1.759709 1.058486 -6.097784', 'Fe 1.393308 -0.388901 -4.927653', 'S 2.935549 -1.083502 -3.683191', 'Fe 1.581418 -0.451806 -2.290305', 'S 1.643565 1.242708 -0.922047', 'Mo -0.046077 -0.172415 0.259925', 'O -0.081763 1.100331 1.760010', 'Fe -0.867802 -0.634367 -2.449654', 'S -1.333714 1.160052 -1.286619', 'S -2.410505 -1.577384 -3.437041', 'S 1.630797 1.240870 -6.345822', 'S 0.353345 -1.960563 -1.213579', 'N 1.652155 -0.910661 1.409953', 'O -1.541962 -0.693648 1.167835', 'C -2.111338 -0.028674 2.280713', 'C -0.152453 1.144086 -10.129068', 'C -1.083149 1.057101 2.683832', 'H -3.060803 0.437015 2.003587', 'H -2.276775 -0.745389 3.087505', 'O -1.167081 1.740174 3.642482', 'H 0.625836 0.971552 -10.878592', 'H -1.119129 1.154099 -10.642807', 'H 0.015059 2.077284 -9.598730', 'C 2.339711 -0.178076 2.302234', 'N 3.244459 -0.944382 2.902881', 'C 3.160159 -2.227901 2.407388', 'C 2.176178 -2.202712 1.475167', 'H 1.794821 -3.019854 0.890693', 'H 3.781670 -3.031530 2.764468', 'H 3.882526 -0.630293 3.624464', 'H 2.182421 0.864873 2.517705']",def2-tzvp, 3,1.0,"['C 2s', 'C 2p', 'S 3s', 'S 3p', 'Mo 5s', 'Mo 4d', 'H 1s', 'O 2s', 'O 2p', 'Fe 4s', 'Fe 3d', 'N 2s', 'N 2p']",STO-3G,DMRG
+110,1.5_H2O,"['O 0.10925 -0.0 0.0', 'H 1.0831 -0.0 1.12423', 'H 1.0831 0.0 -1.12423']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'H 1s']",STO-3G,DMRG
+111,1.5_H2O,"['O 0.10925 -0.0 0.0', 'H 1.0831 -0.0 1.12423', 'H 1.0831 0.0 -1.12423']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'H 1s']",STO-3G,DMRG
+112,2.0_H2O,"['O 0.14566 -0.0 0.0', 'H 1.44414 -0.0 1.49898', 'H 1.44414 0.0 -1.49898']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'H 1s']",STO-3G,DMRG
+113,2.0_H2O,"['O 0.14566 -0.0 0.0', 'H 1.44414 -0.0 1.49898', 'H 1.44414 0.0 -1.49898']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'H 1s']",STO-3G,DMRG
+114,1.0_H2O,"['O 0.07283 -0.0 0.0', 'H 0.72207 -0.0 0.74949', 'H 0.72207 0.0 -0.74949']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'H 1s']",STO-3G,DMRG
+115,1.0_H2O,"['O 0.07283 -0.0 0.0', 'H 0.72207 -0.0 0.74949', 'H 0.72207 0.0 -0.74949']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'H 1s']",STO-3G,DMRG
+116,1.0_C6H6,"['C -4e-05 1.41432 0.0', 'H 0.0001 2.51849 0.0', 'C -1.22471 0.70709 0.0', 'H -2.18094 1.25918 0.0', 'C -1.22469 -0.70712 0.0', 'H -2.18098 -1.25912 0.0', 'C -0.0 -1.41432 -0.0', 'H 0.00011 -2.51849 -0.0', 'C 1.22468 -0.70711 -0.0', 'H 2.18095 -1.25913 -0.0', 'C 1.22463 0.70709 0.0', 'H 2.18089 1.25913 0.0']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+117,1.0_C6H6,"['C -4e-05 1.41432 0.0', 'H 0.0001 2.51849 0.0', 'C -1.22471 0.70709 0.0', 'H -2.18094 1.25918 0.0', 'C -1.22469 -0.70712 0.0', 'H -2.18098 -1.25912 0.0', 'C -0.0 -1.41432 -0.0', 'H 0.00011 -2.51849 -0.0', 'C 1.22468 -0.70711 -0.0', 'H 2.18095 -1.25913 -0.0', 'C 1.22463 0.70709 0.0', 'H 2.18089 1.25913 0.0']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+118,1.5_C6H6,"['C -6.0e-5 2.12148 0.0', 'C -1.83706 1.06063 0.0', 'C -1.83704 -1.06068 0.0', 'C -0.0 -2.12148 -0.0', 'C 1.83702 -1.06066 -0.0', 'C 1.83695 1.06063 0.0', 'H 8.0e-5 3.22565 0.0', 'H -2.7933 1.61272 0.0', 'H -2.79333 -1.61268 0.0', 'H 0.00011 -3.22565 0.0', 'H 2.79329 -1.61268 0.0', 'H 2.79321 1.61268 0.0']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+119,1.5_C6H6,"['C -6.0e-5 2.12148 0.0', 'C -1.83706 1.06063 0.0', 'C -1.83704 -1.06068 0.0', 'C -0.0 -2.12148 -0.0', 'C 1.83702 -1.06066 -0.0', 'C 1.83695 1.06063 0.0', 'H 8.0e-5 3.22565 0.0', 'H -2.7933 1.61272 0.0', 'H -2.79333 -1.61268 0.0', 'H 0.00011 -3.22565 0.0', 'H 2.79329 -1.61268 0.0', 'H 2.79321 1.61268 0.0']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+120,2.0_CO,"['C -8.0e-5 2.82864 0.0', 'C -2.44942 1.41418 0.0', 'C -2.44938 -1.41424 0.0', 'C -0.0 -2.82864 -0.0', 'C 2.44936 -1.41422 -0.0', 'C 2.44926 1.41418 0.0', 'H 6.0e-5 3.93281 0.0', 'H -3.40565 1.96627 0.0', 'H -3.40567 -1.96624 0.0', 'H 0.00011 -3.93281 0.0', 'H 3.40563 -1.96624 0.0', 'H 3.40552 1.96622 0.0']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+121,2.0_CO,"['C -8.0e-5 2.82864 0.0', 'C -2.44942 1.41418 0.0', 'C -2.44938 -1.41424 0.0', 'C -0.0 -2.82864 -0.0', 'C 2.44936 -1.41422 -0.0', 'C 2.44926 1.41418 0.0', 'H 6.0e-5 3.93281 0.0', 'H -3.40565 1.96627 0.0', 'H -3.40567 -1.96624 0.0', 'H 0.00011 -3.93281 0.0', 'H 3.40563 -1.96624 0.0', 'H 3.40552 1.96622 0.0']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+122,2.0_H10,"['H 0.0 0.0 0.0', 'H 2.0 0.0 0.0', 'H 4.0 0.0 0.0', 'H 1.0 1.73205 0.0', 'H 2.0 3.4641 0.0', 'H 3.0 1.73205 0.0', 'H 3.0 0.43301 1.73205', 'H 2.0 2.16506 1.73205', 'H 1.0 0.43301 1.73205', 'H 2.0 0.86603 3.4641']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+123,0.75_H10,"['H 0.0 0.0 0.0', 'H 0.75 0.0 0.0', 'H 1.5 0.0 0.0', 'H 0.375 0.64952 0.0', 'H 0.75 1.29904 0.0', 'H 1.125 0.64952 0.0', 'H 1.125 0.16238 0.64952', 'H 0.75 0.8119 0.64952', 'H 0.375 0.16238 0.64952', 'H 0.75 0.32476 1.29904']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+124,1.5_H10,"['H 0.0 0.0 0.0', 'H 1.5 0.0 0.0', 'H 3.0 0.0 0.0', 'H 0.75 1.29904 0.0', 'H 1.5 2.59808 0.0', 'H 2.25 1.29904 0.0', 'H 2.25 0.32476 1.29904', 'H 1.5 1.6238 1.29904', 'H 0.75 0.32476 1.29904', 'H 1.5 0.64952 2.59808']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+125,1.0_H10,"['H 0.0 0.0 0.0', 'H 1.0 0.0 0.0', 'H 2.0 0.0 0.0', 'H 0.5 0.86603 0.0', 'H 1.0 1.73205 0.0', 'H 1.5 0.86603 0.0', 'H 1.5 0.21651 0.86603', 'H 1.0 1.08253 0.86603', 'H 0.5 0.21651 0.86603', 'H 1.0 0.43301 1.73205']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+126,2.0_H10,"['H 0.0 0.0 0.0', 'H 2.0 0.0 0.0', 'H 4.0 0.0 0.0', 'H 6.0 0.0 0.0', 'H 8.0 0.0 0.0', 'H 10.0 0.0 0.0', 'H 12.0 0.0 0.0', 'H 14.0 0.0 0.0', 'H 16.0 0.0 0.0', 'H 18.0 0.0 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+127,0.75_H10,"['H 0.0 0.0 0.0', 'H 0.75 0.0 0.0', 'H 1.5 0.0 0.0', 'H 2.25 0.0 0.0', 'H 3.0 0.0 0.0', 'H 3.75 0.0 0.0', 'H 4.5 0.0 0.0', 'H 5.25 0.0 0.0', 'H 6.0 0.0 0.0', 'H 6.75 0.0 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+128,1.5_H10,"['H 0.0 0.0 0.0', 'H 1.5 0.0 0.0', 'H 3.0 0.0 0.0', 'H 4.5 0.0 0.0', 'H 6.0 0.0 0.0', 'H 7.5 0.0 0.0', 'H 9.0 0.0 0.0', 'H 10.5 0.0 0.0', 'H 12.0 0.0 0.0', 'H 13.5 0.0 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+129,1.0_H10,"['H 0.0 0.0 0.0', 'H 1.0 0.0 0.0', 'H 2.0 0.0 0.0', 'H 3.0 0.0 0.0', 'H 4.0 0.0 0.0', 'H 5.0 0.0 0.0', 'H 6.0 0.0 0.0', 'H 7.0 0.0 0.0', 'H 8.0 0.0 0.0', 'H 9.0 0.0 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+130,2.0_H10,"['H 3.23607 0.0 0.0', 'H 2.61803 1.90211 0.0', 'H 1.0 3.07768 0.0', 'H -1.0 3.07768 0.0', 'H -2.61803 1.90211 0.0', 'H -3.23607 0.0 0.0', 'H -2.61803 -1.90211 0.0', 'H -1.0 -3.07768 0.0', 'H 1.0 -3.07768 0.0', 'H 2.61803 -1.90211 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+131,0.75_H10,"['H 1.21353 0.0 0.0', 'H 0.98176 0.71329 0.0', 'H 0.375 1.15413 0.0', 'H -0.375 1.15413 0.0', 'H -0.98176 0.71329 0.0', 'H -1.21353 0.0 0.0', 'H -0.98176 -0.71329 0.0', 'H -0.375 -1.15413 0.0', 'H 0.375 -1.15413 0.0', 'H 0.98176 -0.71329 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+132,1.5_H10,"['H 2.42705 0.0 0.0', 'H 1.96353 1.42658 0.0', 'H 0.75 2.30826 0.0', 'H -0.75 2.30826 0.0', 'H -1.96353 1.42658 0.0', 'H -2.42705 0.0 0.0', 'H -1.96353 -1.42658 0.0', 'H -0.75 -2.30826 0.0', 'H 0.75 -2.30826 0.0', 'H 1.96353 -1.42658 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+133,1.0_H10,"['H 1.61803 0.0 0.0', 'H 1.30902 0.95106 0.0', 'H 0.5 1.53884 0.0', 'H -0.5 1.53884 0.0', 'H -1.30902 0.95106 0.0', 'H -1.61803 0.0 0.0', 'H -1.30902 -0.95106 0.0', 'H -0.5 -1.53884 0.0', 'H 0.5 -1.53884 0.0', 'H 1.30902 -0.95106 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+134,2.0_H10,"['H 0.0 0.0 0.0', 'H 2.0 0.0 0.0', 'H 4.0 0.0 0.0', 'H 6.0 0.0 0.0', 'H 1.0 1.73205 0.0', 'H 3.0 1.73205 0.0', 'H 5.0 1.73205 0.0', 'H 1.0 -1.73205 0.0', 'H 3.0 -1.73205 0.0', 'H 5.0 -1.73205 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+135,0.75_H10,"['H 0.0 0.0 0.0', 'H 0.75 0.0 0.0', 'H 1.5 0.0 0.0', 'H 2.25 0.0 0.0', 'H 0.375 0.64952 0.0', 'H 1.125 0.64952 0.0', 'H 1.875 0.64952 0.0', 'H 0.375 -0.64952 0.0', 'H 1.125 -0.64952 0.0', 'H 1.875 -0.64952 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+136,1.5_H10,"['H 0.0 0.0 0.0', 'H 1.5 0.0 0.0', 'H 3.0 0.0 0.0', 'H 4.5 0.0 0.0', 'H 0.75 1.29904 0.0', 'H 2.25 1.29904 0.0', 'H 3.75 1.29904 0.0', 'H 0.75 -1.29904 0.0', 'H 2.25 -1.29904 0.0', 'H 3.75 -1.29904 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+137,1.0_H10,"['H 0.0 0.0 0.0', 'H 1.0 0.0 0.0', 'H 2.0 0.0 0.0', 'H 3.0 0.0 0.0', 'H 0.5 0.86603 0.0', 'H 1.5 0.86603 0.0', 'H 2.5 0.86603 0.0', 'H 0.5 -0.86603 0.0', 'H 1.5 -0.86603 0.0', 'H 2.5 -0.86603 0.0']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+138,1.5_H2,"['H 0.0 0.0 0.47373', 'H 0.0 0.0 1.32627']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+139,1.5_H2,"['H 0.0 0.0 0.47373', 'H 0.0 0.0 1.32627']",cc-pvtz, 0,1.0,['H 1s'],STO-3G,DMRG
+140,2.0_H2,"['H 0.0 0.0 0.63164', 'H 0.0 0.0 1.76836']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+141,2.0_H2,"['H 0.0 0.0 0.63164', 'H 0.0 0.0 1.76836']",cc-pvtz, 0,1.0,['H 1s'],STO-3G,DMRG
+142,1.0_H2,"['H 0.0 0.0 0.31582', 'H 0.0 0.0 0.88418']",sto-6g, 0,1.0,['H 1s'],STO-3G,DMRG
+143,1.0_H2,"['H 0.0 0.0 0.31582', 'H 0.0 0.0 0.88418']",cc-pvtz, 0,1.0,['H 1s'],STO-3G,DMRG
+144,1.5_LiH,"['Li 0.0 -0.0 -0.22325', 'H -0.0 0.0 2.02477']",sto-6g, 0,1.0,"['Li 2s', 'H 1s']",STO-3G,DMRG
+145,1.5_LiH,"['Li 0.0 -0.0 -0.22325', 'H -0.0 0.0 2.02477']",cc-pvtz, 0,1.0,"['Li 2s', 'H 1s']",STO-3G,DMRG
+146,2.0_LiH,"['Li 0.0 -0.0 -0.29767', 'H -0.0 0.0 2.69969']",sto-6g, 0,1.0,"['Li 2s', 'H 1s']",STO-3G,DMRG
+147,2.0_LiH,"['Li 0.0 -0.0 -0.29767', 'H -0.0 0.0 2.69969']",cc-pvtz, 0,1.0,"['Li 2s', 'H 1s']",STO-3G,DMRG
+148,1.0_LiH,"['Li 0.0 -0.0 -0.14883', 'H -0.0 0.0 1.34984']",sto-6g, 0,1.0,"['Li 2s', 'H 1s']",STO-3G,DMRG
+149,1.0_LiH,"['Li 0.0 -0.0 -0.14883', 'H -0.0 0.0 1.34984']",cc-pvtz, 0,1.0,"['Li 2s', 'H 1s']",STO-3G,DMRG
+150,5_Cr2,"['Cr 0.0 0.0 0.0', 'Cr 0.0 0.0 3.0']",cc-pwCVQZ-DK, 0,1.0,"['Cr 4s', 'Cr 3d']",STO-3G,DMRG
+151,4_Cr2,"['Cr 0.0 0.0 0.0', 'Cr 0.0 0.0 2.5']",cc-pwCVQZ-DK, 0,1.0,"['Cr 4s', 'Cr 3d']",STO-3G,DMRG
+152,2_Cr2,"['Cr 0.0 0.0 0.0', 'Cr 0.0 0.0 2.0']",cc-pwCVQZ-DK, 0,1.0,"['Cr 4s', 'Cr 3d']",STO-3G,DMRG
+153,3_Cr2,"['Cr 0.0 0.0 0.0', 'Cr 0.0 0.0 2.2']",cc-pwCVQZ-DK, 0,1.0,"['Cr 4s', 'Cr 3d']",STO-3G,DMRG
+154,1_Cr2,"['Cr 0.0 0.0 0.0', 'Cr 0.0 0.0 1.7']",cc-pwCVQZ-DK, 0,1.0,"['Cr 4s', 'Cr 3d']",STO-3G,DMRG
+155,2.0_O2,"['O -0.0 -0.0 0.02555', 'O 0.0 0.0 2.37445']",sto-6g, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+156,2.0_O2,"['O -0.0 -0.0 0.02555', 'O 0.0 0.0 2.37445']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+157,1.5_O2,"['O -0.0 -0.0 0.01916', 'O 0.0 0.0 1.78084']",sto-6g, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+158,1.5_O2,"['O -0.0 -0.0 0.01916', 'O 0.0 0.0 1.78084']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+159,1.0_O2,"['O -0.0 -0.0 0.01277', 'O 0.0 0.0 1.18723']",sto-6g, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+160,1.0_O2,"['O -0.0 -0.0 0.01277', 'O 0.0 0.0 1.18723']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+161,2.0_O2,"['O 0.0 0.0 -0.02218', 'O -0.0 -0.0 2.42218']",sto-6g, 0,3.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+162,2.0_O2,"['O 0.0 0.0 -0.02218', 'O -0.0 -0.0 2.42218']",cc-pvtz, 0,3.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+163,1.5_O2,"['O 0.0 0.0 -0.01663', 'O -0.0 -0.0 1.81663']",sto-6g, 0,3.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+164,1.5_O2,"['O 0.0 0.0 -0.01663', 'O -0.0 -0.0 1.81663']",cc-pvtz, 0,3.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+165,1.0_O2,"['O 0.0 0.0 -0.01109', 'O -0.0 -0.0 1.21109']",sto-6g, 0,3.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+166,1.0_O2,"['O 0.0 0.0 -0.01109', 'O -0.0 -0.0 1.21109']",cc-pvtz, 0,3.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+167,1.0_CO,"['C -0.0 -0.0 0.03558', 'O 0.0 0.0 1.16544']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+168,1.0_CO,"['C -0.0 -0.0 0.03558', 'O 0.0 0.0 1.16544']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+169,1.5_CO,"['C -0.0 -0.0 0.05336', 'O 0.0 0.0 1.74817']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+170,1.5_CO,"['C -0.0 -0.0 0.05336', 'O 0.0 0.0 1.74817']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+171,2.0_CO,"['C -0.0 -0.0 0.07115', 'O 0.0 0.0 2.33089']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+172,2.0_CO,"['C -0.0 -0.0 0.07115', 'O 0.0 0.0 2.33089']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+173,2.0_O3,"['O -0.0 -0.23964 -0.12235', 'O -0.0 -0.38091 2.59748', 'O 0.0 2.04515 1.3599']",sto-6g, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+174,2.0_O3,"['O -0.0 -0.23964 -0.12235', 'O -0.0 -0.38091 2.59748', 'O 0.0 2.04515 1.3599']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+175,1.5_O3,"['O -0.0 -0.17973 -0.09177', 'O -0.0 -0.28568 1.94811', 'O 0.0 1.53386 1.01992']",sto-6g, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+176,1.5_O3,"['O -0.0 -0.17973 -0.09177', 'O -0.0 -0.28568 1.94811', 'O 0.0 1.53386 1.01992']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+177,1.0_O3,"['O -0.0 -0.11982 -0.06118', 'O -0.0 -0.19045 1.29874', 'O 0.0 1.02258 0.67995']",sto-6g, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+178,1.0_O3,"['O -0.0 -0.11982 -0.06118', 'O -0.0 -0.19045 1.29874', 'O 0.0 1.02258 0.67995']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p']",STO-3G,DMRG
+179,1.5_CH4,"['C 8.89362 8.9728 8.42989', 'H 10.51573 8.97288 8.42972', 'H 8.35279 10.50193 8.42977', 'H 8.35289 8.2083 7.10525', 'H 8.35273 8.20801 9.75401']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+180,1.5_CH4,"['C 8.89362 8.9728 8.42989', 'H 10.51573 8.97288 8.42972', 'H 8.35279 10.50193 8.42977', 'H 8.35289 8.2083 7.10525', 'H 8.35273 8.20801 9.75401']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+181,2.0_CH4,"['C 11.85816 11.96373 11.23985', 'H 14.02097 11.96384 11.23963', 'H 11.13705 14.00258 11.2397', 'H 11.13719 10.9444 9.47366', 'H 11.13697 10.94401 13.00534']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+182,2.0_CH4,"['C 11.85816 11.96373 11.23985', 'H 14.02097 11.96384 11.23963', 'H 11.13705 14.00258 11.2397', 'H 11.13719 10.9444 9.47366', 'H 11.13697 10.94401 13.00534']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+183,1.0_CH4,"['C 5.92908 5.98187 5.61993', 'H 7.01048 5.98192 5.61982', 'H 5.56853 7.00129 5.61985', 'H 5.56859 5.4722 4.73683', 'H 5.56849 5.472 6.50267']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+184,1.0_CH4,"['C 5.92908 5.98187 5.61993', 'H 7.01048 5.98192 5.61982', 'H 5.56853 7.00129 5.61985', 'H 5.56859 5.4722 4.73683', 'H 5.56849 5.472 6.50267']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DMRG
+185,2.0_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'N -0.67153 -0.3358 3.64754', 'H -1.52506 -1.62181 -0.05516', 'H 1.18606 0.40279 -1.71038', 'H 2.20093 1.7459 1.50496']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+186,2.0_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'N -0.67153 -0.3358 3.64754', 'H -1.52506 -1.62181 -0.05516', 'H 1.18606 0.40279 -1.71038', 'H 2.20093 1.7459 1.50496']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+187,1.5_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'N -0.67153 -0.3358 3.64754', 'H -1.10794 -1.26397 -0.005825', 'H 0.9254 0.254475 -1.24724', 'H 1.78086 1.38681 1.4648']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+188,1.5_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'N -0.67153 -0.3358 3.64754', 'H -1.10794 -1.26397 -0.005825', 'H 0.9254 0.254475 -1.24724', 'H 1.78086 1.38681 1.4648']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+189,2.0_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.3608 1.02773 1.42463', 'N -1.21016 -0.62521 4.69707']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+190,2.0_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.3608 1.02773 1.42463', 'N -1.21016 -0.62521 4.69707']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+191,1.5_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.3608 1.02773 1.42463', 'N -0.940845 -0.480505 4.1723']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+192,1.5_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.3608 1.02773 1.42463', 'N -0.940845 -0.480505 4.1723']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+193,CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'N -0.67153 -0.3358 3.64754', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.3608 1.02773 1.42463']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+194,CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.52067 0.30956 1.3443', 'C -0.1329 -0.04639 2.59801', 'N -0.67153 -0.3358 3.64754', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.3608 1.02773 1.42463']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+195,2.0_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.89792 0.80959 2.54642', 'C 0.24435 0.45364 3.80013', 'N -0.29428 0.16423 4.84966', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.73805 1.52776 2.62675']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+196,2.0_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.89792 0.80959 2.54642', 'C 0.24435 0.45364 3.80013', 'N -0.29428 0.16423 4.84966', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.73805 1.52776 2.62675']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+197,1.5_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.709295 0.559575 1.94536', 'C 0.055725 0.203625 3.19907', 'N -0.482905 -0.085785 4.2486', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.54942 1.27774 2.02569']",sto-6g, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+198,1.5_CH2CHCN,"['C 0.14342 -0.19047 0.14218', 'C 0.709295 0.559575 1.94536', 'C 0.055725 0.203625 3.19907', 'N -0.482905 -0.085785 4.2486', 'H -0.69082 -0.90614 0.04351', 'H 0.66474 0.10616 -0.7841', 'H 1.54942 1.27774 2.02569']",cc-pvtz, 0,1.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+199,2.0_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -0.98325 0.064 3.53609', 'H 0.18225 -2.31105 -0.56176', 'H -0.94785 1.23897 -1.19558', 'H 2.69744 0.91794 1.76074']",sto-6g, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+200,2.0_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -0.98325 0.064 3.53609', 'H 0.18225 -2.31105 -0.56176', 'H -0.94785 1.23897 -1.19558', 'H 2.69744 0.91794 1.76074']",cc-pvtz, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+201,1.5_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -0.98325 0.064 3.53609', 'H 0.178245 -1.78121 -0.403575', 'H -0.66933 0.881305 -0.87894', 'H 2.17741 0.737285 1.67871']",sto-6g, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+202,1.5_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -0.98325 0.064 3.53609', 'H 0.178245 -1.78121 -0.403575', 'H -0.66933 0.881305 -0.87894', 'H 2.17741 0.737285 1.67871']",cc-pvtz, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+203,2.0_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -1.73395 -0.00086 4.50533', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.65738 0.55663 1.59668']",sto-6g, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+204,2.0_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -1.73395 -0.00086 4.50533', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.65738 0.55663 1.59668']",cc-pvtz, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+205,1.5_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -1.3586 0.03157 4.02071', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.65738 0.55663 1.59668']",sto-6g, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+206,1.5_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -1.3586 0.03157 4.02071', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.65738 0.55663 1.59668']",cc-pvtz, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+207,CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -0.98325 0.064 3.53609', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.65738 0.55663 1.59668']",sto-6g, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+208,CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.61732 0.19532 1.43262', 'C -0.23255 0.12886 2.56685', 'N -0.98325 0.064 3.53609', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.65738 0.55663 1.59668']",cc-pvtz, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+209,2.0_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 1.06841 0.58233 2.79426', 'C 0.21854 0.51587 3.92849', 'N -0.53216 0.45101 4.89773', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 2.10847 0.94364 2.95832']",sto-6g, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+210,2.0_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 1.06841 0.58233 2.79426', 'C 0.21854 0.51587 3.92849', 'N -0.53216 0.45101 4.89773', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 2.10847 0.94364 2.95832']",cc-pvtz, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+211,1.5_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.842865 0.388825 2.11344', 'C -0.007005 0.322365 3.24767', 'N -0.757705 0.257505 4.21691', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.88292 0.750135 2.2775']",sto-6g, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+212,1.5_CH2CHCN,"['C 0.16623 -0.19169 0.07098', 'C 0.842865 0.388825 2.11344', 'C -0.007005 0.322365 3.24767', 'N -0.757705 0.257505 4.21691', 'H 0.17424 -1.25137 -0.24539', 'H -0.39081 0.52364 -0.5623', 'H 1.88292 0.750135 2.2775']",cc-pvtz, 0,3.0,"['H 1s', 'C 2s', 'C 2p', 'N 2s', 'N 2p']",STO-3G,DMRG
+213,Li4,"['Li 0.0 -0.00539 -0.99017', 'Li -0.0 0.00198 1.5908', 'Li 1e-05 2.69815 0.30176', 'Li -1e-05 -2.69445 0.29992']",sto-6g, 0,1.0,['Li 2s'],STO-3G,DMRG
+214,Li4,"['Li 0.0 -0.00539 -0.99017', 'Li -0.0 0.00198 1.5908', 'Li 1e-05 2.69815 0.30176', 'Li -1e-05 -2.69445 0.29992']",cc-pvtz, 0,1.0,['Li 2s'],STO-3G,DMRG
+215,B4,"['B -0.06873 0.0 0.0', 'B 2.06873 0.0 0.0', 'B 1.0 1.06873 0.0', 'B 1.0 -1.06873 -0.0']",sto-6g, 0,1.0,"['B 2s', 'B 2p']",STO-3G,DMRG
+216,B4,"['B -0.06873 0.0 0.0', 'B 2.06873 0.0 0.0', 'B 1.0 1.06873 0.0', 'B 1.0 -1.06873 -0.0']",cc-pvtz, 0,1.0,"['B 2s', 'B 2p']",STO-3G,DMRG
+217,B11-,"['B -0.00017 0.01185 0.0', 'B 1.53801 -0.169 0.0', 'B -1.53835 -0.16872 0.0', 'B 2.49387 -1.35905 -0.0', 'B -2.49402 -1.35904 0.0', 'B 0.87256 -1.7506 0.0', 'B -0.87265 -1.75002 0.0', 'B 2.13519 -2.8819 -0.0', 'B -2.13489 -2.88175 0.0', 'B 0.78596 -3.56585 -0.0', 'B -0.78552 -3.56549 0.0']",sto-6g, -1,1.0,"['B 2s', 'B 2p']",STO-3G,DMRG
+218,B11-,"['B -0.00017 0.01185 0.0', 'B 1.53801 -0.169 0.0', 'B -1.53835 -0.16872 0.0', 'B 2.49387 -1.35905 -0.0', 'B -2.49402 -1.35904 0.0', 'B 0.87256 -1.7506 0.0', 'B -0.87265 -1.75002 0.0', 'B 2.13519 -2.8819 -0.0', 'B -2.13489 -2.88175 0.0', 'B 0.78596 -3.56585 -0.0', 'B -0.78552 -3.56549 0.0']",cc-pvtz, -1,1.0,"['B 2s', 'B 2p']",STO-3G,DMRG
+219,B5-,"['B -1e-05 0.00034 0.0', 'B 1.58803 -0.17764 0.0', 'B -1.58806 -0.17763 0.0', 'B 0.77583 -1.52689 -0.0', 'B -0.77577 -1.52685 -0.0']",sto-6g, -1,1.0,"['B 2s', 'B 2p']",STO-3G,DMRG
+220,B5-,"['B -1e-05 0.00034 0.0', 'B 1.58803 -0.17764 0.0', 'B -1.58806 -0.17763 0.0', 'B 0.77583 -1.52689 -0.0', 'B -0.77577 -1.52685 -0.0']",cc-pvtz, -1,1.0,"['B 2s', 'B 2p']",STO-3G,DMRG
+221,2.0_N2,"['N -0.0 -0.0 0.09407', 'N 0.0 0.0 2.30591']",sto-6g, 0,1.0,"['N 2s', 'N 2p']",STO-3G,DMRG
+222,2.0_N2,"['N -0.0 -0.0 0.09407', 'N 0.0 0.0 2.30591']",cc-pvtz, 0,1.0,"['N 2s', 'N 2p']",STO-3G,DMRG
+223,1.5_N2,"['N -0.0 -0.0 0.07055', 'N 0.0 0.0 1.72943']",sto-6g, 0,1.0,"['N 2s', 'N 2p']",STO-3G,DMRG
+224,1.5_N2,"['N -0.0 -0.0 0.07055', 'N 0.0 0.0 1.72943']",cc-pvtz, 0,1.0,"['N 2s', 'N 2p']",STO-3G,DMRG
+225,1.0_N2,"['N -0.0 -0.0 0.04703', 'N 0.0 0.0 1.15296']",sto-6g, 0,1.0,"['N 2s', 'N 2p']",STO-3G,DMRG
+226,1.0_N2,"['N -0.0 -0.0 0.04703', 'N 0.0 0.0 1.15296']",cc-pvtz, 0,1.0,"['N 2s', 'N 2p']",STO-3G,DMRG
+227,1.0_BeH2,"['Be 0.0 0.0 -0.0', 'H -0.0 0.0 1.27457', 'H 0.0 -0.0 -1.27457']",sto-6g, 0,1.0,"['H 1s', 'Be 2s']",STO-3G,DMRG
+228,1.0_BeH2,"['Be 0.0 0.0 -0.0', 'H -0.0 0.0 1.27457', 'H 0.0 -0.0 -1.27457']",cc-pvtz, 0,1.0,"['H 1s', 'Be 2s']",STO-3G,DMRG
+229,1.5_BeH2,"['Be 0.0 0.0 -0.0', 'H -0.0 0.0 1.91185', 'H 0.0 -0.0 -1.91185']",sto-6g, 0,1.0,"['H 1s', 'Be 2s']",STO-3G,DMRG
+230,1.5_BeH2,"['Be 0.0 0.0 -0.0', 'H -0.0 0.0 1.91185', 'H 0.0 -0.0 -1.91185']",cc-pvtz, 0,1.0,"['H 1s', 'Be 2s']",STO-3G,DMRG
+231,2.0_BeH2,"['Be 0.0 0.0 -0.0', 'H -0.0 0.0 2.54914', 'H 0.0 -0.0 -2.54914']",sto-6g, 0,1.0,"['H 1s', 'Be 2s']",STO-3G,DMRG
+232,2.0_BeH2,"['Be 0.0 0.0 -0.0', 'H -0.0 0.0 2.54914', 'H 0.0 -0.0 -2.54914']",cc-pvtz, 0,1.0,"['H 1s', 'Be 2s']",STO-3G,DMRG
+233,1.0_NH3,"['N 0.0 0.30014 -1e-05', 'H -0.0 -0.19902 0.8646', 'H 0.0 -0.19894 -0.8646', 'H 0.0 1.29851 1e-05']",sto-6g, 0,1.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DMRG
+234,1.0_NH3,"['N 0.0 0.30014 -1e-05', 'H -0.0 -0.19902 0.8646', 'H 0.0 -0.19894 -0.8646', 'H 0.0 1.29851 1e-05']",cc-pvtz, 0,1.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DMRG
+235,1.5_NH3,"['N 0.0 0.45021 -2e-05', 'H -0.0 -0.29852 1.2969', 'H 0.0 -0.29842 -1.2969', 'H 0.0 1.94776 1e-05']",sto-6g, 0,1.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DMRG
+236,1.5_NH3,"['N 0.0 0.45021 -2e-05', 'H -0.0 -0.29852 1.2969', 'H 0.0 -0.29842 -1.2969', 'H 0.0 1.94776 1e-05']",cc-pvtz, 0,1.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DMRG
+237,2.0_NH3,"['N 0.0 0.60029 -2e-05', 'H -0.0 -0.39803 1.7292', 'H 0.0 -0.39789 -1.72921', 'H 0.0 2.59701 1e-05']",sto-6g, 0,1.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DMRG
+238,2.0_NH3,"['N 0.0 0.60029 -2e-05', 'H -0.0 -0.39803 1.7292', 'H 0.0 -0.39789 -1.72921', 'H 0.0 2.59701 1e-05']",cc-pvtz, 0,1.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DMRG
+239,2.0_C2,"['C 0.0 -0.0 -0.02191', 'C -0.0 0.0 2.42191']",sto-6g, 0,1.0,"['C 2s', 'C 2p']",STO-3G,DMRG
+240,2.0_C2,"['C 0.0 -0.0 -0.02191', 'C -0.0 0.0 2.42191']",cc-pvtz, 0,1.0,"['C 2s', 'C 2p']",STO-3G,DMRG
+241,1.5_C2,"['C 0.0 -0.0 -0.01644', 'C -0.0 0.0 1.81644']",sto-6g, 0,1.0,"['C 2s', 'C 2p']",STO-3G,DMRG
+242,1.5_C2,"['C 0.0 -0.0 -0.01644', 'C -0.0 0.0 1.81644']",cc-pvtz, 0,1.0,"['C 2s', 'C 2p']",STO-3G,DMRG
+243,1.0_C2,"['C 0.0 -0.0 -0.01096', 'C -0.0 0.0 1.21096']",sto-6g, 0,1.0,"['C 2s', 'C 2p']",STO-3G,DMRG
+244,1.0_C2,"['C 0.0 -0.0 -0.01096', 'C -0.0 0.0 1.21096']",cc-pvtz, 0,1.0,"['C 2s', 'C 2p']",STO-3G,DMRG
+245,1.5_CO2,"['C 0.0 -0.0 0.0', 'O -0.0 -0.0 1.76605', 'O 0.0 0.0 -1.76605']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+246,1.5_CO2,"['C 0.0 -0.0 0.0', 'O -0.0 -0.0 1.76605', 'O 0.0 0.0 -1.76605']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+247,2.0_CO2,"['C 0.0 -0.0 0.0', 'O -0.0 -0.0 2.35473', 'O 0.0 0.0 -2.35473']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+248,2.0_CO2,"['C 0.0 -0.0 0.0', 'O -0.0 -0.0 2.35473', 'O 0.0 0.0 -2.35473']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+249,1.0_CO2,"['C 0.0 -0.0 0.0', 'O -0.0 -0.0 1.17737', 'O 0.0 0.0 -1.17737']",sto-6g, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+250,1.0_CO2,"['C 0.0 -0.0 0.0', 'O -0.0 -0.0 1.17737', 'O 0.0 0.0 -1.17737']",cc-pvtz, 0,1.0,"['O 2s', 'O 2p', 'C 2s', 'C 2p']",STO-3G,DMRG
+251,methane,"['H 0.6282020000 0.6282020000 0.6282020000', 'C 0.0000000000 0.0000000000 0.0000000000', 'H -0.6282020000 -0.6282020000 0.6282020000', 'H -0.6282020000 0.6282020000 -0.6282020000', 'H 0.6282020000 -0.6282020000 -0.6282020000']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+252,ammonia,"['N 0.0000000000 0.0000000000 0.2851841441', 'H -0.4697491518 0.8136293977 -0.0950613814', 'H -0.4697491518 -0.8136293977 -0.0950613814', 'H 0.9394983036 0.0000000000 -0.0950613814']",def2-QZVPPD,0,1.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DFT
+253,acetylene,"['C 0.0000000000 0.0000000000 0.5982338698', 'H 0.0000000000 0.0000000000 1.6605534720', 'C 0.0000000000 0.0000000000 -0.5982338698', 'H 0.0000000000 0.0000000000 -1.6605534720']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+254,butane_conf1,"['C 0.5905479578 1.4377148974 -0.5120243920', 'H -0.3443969755 1.9973578579 -0.5558293888', 'H 0.7036459498 0.9055089356 -1.4547233251', 'H 1.4057858998 2.1559418463 -0.4409253971', 'C 0.5905479578 0.4835459657 0.6764885234', 'H 1.5207678917 -0.0897619934 0.6861615224', 'H 0.5755099592 1.0633389243 1.6008524573', 'C -0.5905479578 -0.4835459657 0.6764885234', 'H -1.5207678917 0.0897619934 0.6861615224', 'H -0.5755099592 -1.0633389243 1.6008524573', 'C -0.5905479578 -1.4377148974 -0.5120243920', 'H 0.3443969755 -1.9973578579 -0.5558293888', 'H -1.4057858998 -2.1559418463 -0.4409253971', 'H -0.7036459498 -0.9055089356 -1.4547233251']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+255,butane_conf2,"['C 0.7030149499 1.8156448708 0.0000000000', 'H 0.1887149864 2.2020828431 0.8796639375', 'H 0.1887149864 2.2020828431 -0.8796639375', 'H 1.7143358782 2.2189268421 0.0000000000', 'C 0.7030149499 0.2926679791 0.0000000000', 'H 1.2434179117 -0.0769439947 -0.8744259378', 'H 1.2434179117 -0.0769439947 0.8744259378', 'C -0.7030149499 -0.2926679791 0.0000000000', 'H -1.2434179117 0.0769439947 -0.8744259378', 'H -1.2434179117 0.0769439947 0.8744259378', 'C -0.7030149499 -1.8156448708 0.0000000000', 'H -0.1887149864 -2.2020828431 0.8796639375', 'H -1.7143358782 -2.2189268421 0.0000000000', 'H -0.1887149864 -2.2020828431 -0.8796639375']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+256,pentane_conf1,"['C 0.0000000000 2.5329958197 0.3016589787', 'C 0.0000000000 1.2718279095 -0.5518819608', 'C 0.0000000000 0.0000000000 0.2852799798', 'C 0.0000000000 -1.2718279095 -0.5518819608', 'C 0.0000000000 -2.5329958197 0.3016589787', 'H 0.0000000000 3.4338707558 -0.3098899779', 'H 0.8744429376 -1.2692439096 -1.2065369140', 'H -0.8744429376 -1.2692439096 -1.2065369140', 'H 0.8796269375 2.5651408174 0.9443719326', 'H -0.8796269375 2.5651408174 0.9443719326', 'H -0.8751329376 0.0000000000 0.9418029329', 'H 0.8751329376 0.0000000000 0.9418029329', 'H -0.8744429376 1.2692439096 -1.2065369140', 'H 0.8744429376 1.2692439096 -1.2065369140', 'H 0.0000000000 -3.4338707558 -0.3098899779', 'H 0.8796269375 -2.5651408174 0.9443719326', 'H -0.8796269375 -2.5651408174 0.9443719326']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+257,pentane_conf2,"['C 2.4060822994 -0.1416254606 0.1081419333', 'C 0.9632214017 -0.3335164469 -0.3412320346', 'C 0.0367844679 0.7312754774 0.2338799245', 'C -1.4038144295 0.6360514840 -0.2611590404', 'C -2.1051443796 -0.6501184243 0.1605349296', 'H 3.0617112525 -0.9076644060 -0.3029200374', 'H -1.4132704288 0.7187184784 -1.3506309627', 'H -1.9668193892 1.4907894234 0.1175479328', 'H 2.4807242939 -0.1856094575 1.1946828562', 'H 2.7847812725 0.8296964705 -0.2096140437', 'H 0.4394284394 1.7156894072 -0.0179300577', 'H 0.0478894671 0.6640594823 1.3259798467', 'H 0.9085454058 -0.3011804490 -1.4323459567', 'H 0.6206994265 -1.3251433764 -0.0429020557', 'H -3.1501323050 -0.6477714245 -0.1455250482', 'H -1.6356084128 -1.5272073618 -0.2809380388', 'H -2.0750783815 -0.7664434161 1.2444298528']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+258,16_NeAr_3p7_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.7000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+259,16_NeAr_3p6_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.6000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+260,16_NeAr_3p0_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.0000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+261,16_NeAr_3p1_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.1000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+262,16_NeAr_3p4_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.4000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+263,16_NeAr_3p5_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.5000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+264,16_NeAr_3p3_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.3000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+265,16_NeAr_3p2_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.2000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+266,16_NeAr_3p9_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.9000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+267,16_NeAr_3p8_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.8000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'Ar ']",STO-3G,DFT
+268,H2O-NH3+,"['H 0.0000000000 0.0000000000 0.0000000000', 'N 0.0000000000 0.0000000000 1.0142486611', 'O 2.2857616729 0.0000000000 0.5979441680', 'H 2.8552597140 0.7647266240 0.7342507617', 'H 2.8552597140 -0.7647266240 0.7342507617', 'H 0.0073163526 0.8773573399 1.5231676570', 'H 0.0073163526 -0.8773573399 1.5231676570']",def2-QZVPPD,1,2.0,"['O 2s', 'O 2p', 'H 1s', 'N 2s', 'N 2p']",STO-3G,DFT
+269,H2O-Br_,"['Br 0.0000000000 0.0000000000 0.0000000000', 'O 0.0000000000 0.0000000000 2.7049230935', 'H 0.9514568132 0.0000000000 2.8405557142', 'H -0.2649203354 0.9138311022 2.8405557142']",def2-QZVPPD,0,2.0,"['O 2s', 'O 2p', 'H 1s', 'Br 4s', 'Br 3d', 'Br 4p']",STO-3G,DFT
+270,H2O-Be+,"['O 0.0000000000 0.0000000000 0.0000000000', 'Be 0.0000000000 0.0000000000 1.5675009237', 'H 0.7942761613 0.0000000000 -0.5616466170', 'H -0.7942761643 -0.0000000000 -0.5616466123']",def2-QZVPPD,1,2.0,"['O 2s', 'O 2p', 'H 1s', 'Be 2s']",STO-3G,DFT
+271,18_ArAr_3p7_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.7000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+272,18_ArAr_3p6_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.6000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+273,18_ArAr_3p0_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.0000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+274,18_ArAr_3p1_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.1000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+275,18_ArAr_3p4_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.4000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+276,18_ArAr_3p5_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.5000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+277,18_ArAr_3p3_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.3000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+278,18_ArAr_3p2_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.2000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+279,18_ArAr_3p9_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.9000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+280,18_ArAr_3p8_RG10,"['Ar 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.8000000000']",def2-QZVPPD,0,1.0,['Ar '],STO-3G,DFT
+281,13_HeAr_3p0_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.0000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+282,13_HeAr_3p1_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.1000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+283,13_HeAr_3p7_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.7000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+284,13_HeAr_3p6_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.6000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+285,13_HeAr_3p3_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.3000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+286,13_HeAr_3p2_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.2000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+287,13_HeAr_3p9_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.9000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+288,13_HeAr_3p8_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.8000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+289,13_HeAr_3p4_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.4000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+290,13_HeAr_3p5_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ar 0.0000000000 0.0000000000 3.5000000000']",def2-QZVPPD,0,1.0,"['Ar ', 'He 1s']",STO-3G,DFT
+291,NH2Br_BDE,"['N 0.0257300000 1.5118230000 0.0000000000', 'H -0.5403370000 1.7493180000 0.8108060000', 'H -0.5403370000 1.7493180000 -0.8108060000', 'Br 0.0257300000 -0.4023260000 0.0000000000']",def2-QZVPPD,0,1.0,"['H 1s', 'Br 4s', 'Br 3d', 'Br 4p', 'N 2s', 'N 2p']",STO-3G,DFT
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+295,cyclohexenone_iso1,"['C 1.8098460000 0.0917180000 0.1295620000', 'C 1.0697560000 -1.1596550000 -0.3415950000', 'C -0.3276100000 -1.2358990000 0.2724450000', 'C -1.1369440000 0.0226200000 0.0183080000', 'C -0.3775560000 1.2846320000 -0.0521900000', 'C 0.9564090000 1.3184650000 0.0258420000', 'H 2.1280920000 -0.0260570000 1.1730810000', 'H 0.9796690000 -1.1261910000 -1.4302790000', 'H -0.8963890000 -2.0887130000 -0.0941590000', 'H -0.9659530000 2.1879100000 -0.1454610000', 'H 1.4641220000 2.2767600000 0.0186730000', 'H -0.2500850000 -1.3450380000 1.3604060000', 'H 1.6418680000 -2.0553810000 -0.0979860000', 'O -2.3491750000 0.0011940000 -0.0819890000', 'H 2.7286690000 0.2358620000 -0.4425960000']",def2-QZVPPD,0,1.0,"['O 2s', 'O 2p', 'H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+296,pentadiene_iso1,"['C -0.6594120000 -0.3523330000 0.0000000000', 'C 0.1761080000 -0.3973550000 1.2487510000', 'C 0.1761080000 -0.3973550000 -1.2487510000', 'C 0.1761080000 0.5307500000 2.1945670000', 'C 0.1761080000 0.5307500000 -2.1945670000', 'H -1.2843360000 0.5421060000 0.0000000000', 'H -1.3343650000 -1.2172550000 0.0000000000', 'H 0.8242880000 -1.2625680000 1.3537180000', 'H 0.8242880000 -1.2625680000 -1.3537180000', 'H -0.4511760000 1.4111370000 2.1231920000', 'H 0.8011790000 0.4456340000 3.0730170000', 'H -0.4511760000 1.4111370000 -2.1231920000', 'H 0.8011790000 0.4456340000 -3.0730170000']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+297,pentadiene_iso2,"['C -0.9966480000 -0.6396650000 0.0000000000', 'C -2.4506330000 -0.3014650000 0.0000000000', 'C 0.0000000000 0.2492940000 0.0000000000', 'C 1.4065630000 -0.1026020000 0.0000000000', 'C 2.4078190000 0.7789750000 0.0000000000', 'H -0.7458780000 -1.6969320000 0.0000000000', 'H -0.2360550000 1.3100550000 0.0000000000', 'H -2.6105280000 0.7765610000 0.0000000000', 'H -2.9531850000 -0.7209720000 0.8758750000', 'H -2.9531850000 -0.7209720000 -0.8758750000', 'H 1.6353220000 -1.1641310000 0.0000000000', 'H 2.2195070000 1.8455060000 0.0000000000', 'H 3.4413960000 0.4636650000 0.0000000000']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+298,11_HeHe_2p0_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.0000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+299,11_HeHe_2p1_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.1000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+300,11_HeHe_2p7_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.7000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+301,11_HeHe_2p6_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.6000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+302,11_HeHe_2p3_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.3000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+303,11_HeHe_2p2_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.2000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+304,11_HeHe_2p9_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.9000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+305,11_HeHe_2p8_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.8000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+306,11_HeHe_2p4_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.4000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+307,11_HeHe_2p5_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'He 0.0000000000 0.0000000000 2.5000000000']",def2-QZVPPD,0,1.0,['He 1s'],STO-3G,DFT
+308,NH2rad,"['N 0.0000000000 0.0000000000 0.1415990000', 'H 0.0000000000 0.8056000000 -0.4955980000', 'H 0.0000000000 -0.8056000000 -0.4955980000']",def2-QZVPPD,0,2.0,"['H 1s', 'N 2s', 'N 2p']",STO-3G,DFT
+309,methylbutenone_iso1,"['C 1.6692230000 -0.6169270000 -0.0266110000', 'O 2.2012840000 0.4732950000 0.0429860000', 'H 2.3014240000 -1.5230780000 -0.1186010000', 'C 0.2340300000 -0.9129290000 -0.0001040000', 'H 0.0017330000 -1.9721890000 0.0080290000', 'C -0.7880820000 -0.0369090000 -0.0046290000', 'C -2.2028100000 -0.5306010000 0.0176990000', 'H -2.7399800000 -0.1008170000 0.8672480000', 'H -2.7321320000 -0.2011450000 -0.8802080000', 'H -2.2623830000 -1.6152060000 0.0792520000', 'C -0.6329600000 1.4509930000 -0.0280150000', 'H 0.3849710000 1.7596000000 -0.2334110000', 'H -1.3163010000 1.8854830000 -0.7611870000', 'H -0.9240110000 1.8592280000 0.9449550000']",def2-QZVPPD,0,1.0,"['O 2s', 'O 2p', 'H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+310,methylbutenone_iso2,"['C -1.6684470000 -0.2614430000 0.1258030000', 'O -1.8028780000 0.4949670000 -0.7997670000', 'H -2.5571360000 -0.7048380000 0.6220630000', 'C -0.3525590000 -0.7088370000 0.7211510000', 'H -0.3454750000 -1.8023460000 0.6701680000', 'C 0.8837250000 -0.1224090000 0.0997230000', 'C 1.7346740000 -0.8847190000 -0.5790190000', 'H 2.6265250000 -0.4700940000 -1.0295600000', 'H 1.5669850000 -1.9456490000 -0.7113430000', 'H -0.4081610000 -0.4700210000 1.7918050000', 'C 1.0909870000 1.3503050000 0.2976190000', 'H 2.0251740000 1.6828040000 -0.1511660000', 'H 0.2708050000 1.9145800000 -0.1480540000', 'H 1.1140280000 1.5984440000 1.3625670000']",def2-QZVPPD,0,1.0,"['O 2s', 'O 2p', 'H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+311,butenone_iso2,"['C -1.4353960000 0.0555900000 0.0000000000', 'O -2.3032390000 0.9003830000 0.0000000000', 'H -1.6967780000 -1.0229480000 0.0000000000', 'C 0.0000000000 0.3370280000 0.0000000000', 'H 0.2956140000 1.3797930000 0.0000000000', 'C 0.8954340000 -0.6533240000 0.0000000000', 'C 2.3747280000 -0.4888710000 0.0000000000', 'H 2.8147750000 -0.9738400000 0.8750340000', 'H 2.8147750000 -0.9738400000 -0.8750340000', 'H 0.5225220000 -1.6747120000 0.0000000000', 'H 2.6664050000 0.5599490000 0.0000000000']",def2-QZVPPD,0,1.0,"['O 2s', 'O 2p', 'H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+312,butenone_iso1,"['C 1.4355100000 0.3098660000 -0.1193020000', 'O 1.7493300000 -0.8517120000 -0.1187590000', 'H 2.1906270000 1.0975150000 -0.3215550000', 'C 0.0485990000 0.8377890000 0.1601070000', 'H -0.2199910000 1.5240920000 -0.6491950000', 'C -0.9954230000 -0.2117740000 0.3648040000', 'C -2.1627530000 -0.2349860000 -0.2623210000', 'H -0.7480660000 -0.9941250000 1.0723500000', 'H -2.8883650000 -1.0144800000 -0.0755870000', 'H -2.4349400000 0.5225560000 -0.9876230000', 'H 0.1504980000 1.4727680000 1.0519580000']",def2-QZVPPD,0,1.0,"['O 2s', 'O 2p', 'H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+313,Styrene_iso2,"['C 0.0000000000 0.7896330000 1.9675930000', 'C 0.0000000000 -0.7896330000 1.9675930000', 'C 0.0000000000 -0.6950120000 0.4513550000', 'C 0.0000000000 -1.4330900000 -0.7171900000', 'C 0.0000000000 -0.6982730000 -1.9078080000', 'C 0.0000000000 0.6982730000 -1.9078080000', 'C 0.0000000000 1.4330900000 -0.7171900000', 'C 0.0000000000 0.6950120000 0.4513550000', 'H 0.0000000000 -2.5153260000 -0.7339320000', 'H 0.0000000000 -1.2211280000 -2.8553000000', 'H 0.0000000000 1.2211280000 -2.8553000000', 'H 0.0000000000 2.5153260000 -0.7339320000', 'H 0.8859230000 1.2436960000 2.4127670000', 'H -0.8859230000 1.2436960000 2.4127670000', 'H 0.8859230000 -1.2436960000 2.4127670000', 'H -0.8859230000 -1.2436960000 2.4127670000']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+314,Styrene_iso1,"['C 0.0000000000 0.5578400000 0.0000000000', 'C -1.0039480000 -0.4201220000 0.0000000000', 'C 1.3322690000 0.1291630000 0.0000000000', 'C -0.6840350000 -1.7683320000 0.0000000000', 'C 1.6553530000 -1.2219180000 0.0000000000', 'C 0.6475790000 -2.1774810000 0.0000000000', 'C -0.2811830000 1.9990190000 0.0000000000', 'C -1.4723890000 2.5965760000 0.0000000000', 'H -2.0442030000 -0.1249550000 0.0000000000', 'H 2.1229220000 0.8691380000 0.0000000000', 'H -1.4753190000 -2.5062760000 0.0000000000', 'H 2.6933540000 -1.5268070000 0.0000000000', 'H 0.8934920000 -3.2307450000 0.0000000000', 'H 0.6027980000 2.6290550000 0.0000000000', 'H -1.5502820000 3.6745330000 0.0000000000', 'H -2.4046420000 2.0475850000 0.0000000000']",def2-QZVPPD,0,1.0,"['H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+315,watdim,"['O -0.0669991400 0.0000000000 1.4943547400', 'H 0.8157342700 0.0000000000 1.8658663900', 'H 0.0688551000 0.0000000000 0.5391427700', 'O 0.0625477500 0.0000000000 -1.4226320800', 'H -0.4069654000 -0.7601784100 -1.7717445000', 'H -0.4069654000 0.7601784100 -1.7717445000']",def2-QZVPPD,0,1.0,"['O 2s', 'O 2p', 'H 1s']",STO-3G,DFT
+316,watermethane_dim,"['O -0.0047255300 0.0000000000 1.7159746600', 'H 0.0321186300 0.7575545900 2.3017204400', 'H 0.0321186300 -0.7575545900 2.3017204400', 'C 0.0006901600 0.0000000000 -1.9998552000', 'H -0.5074174000 0.8875945200 -2.3729060500', 'H 1.0305274900 0.0000000000 -2.3528298200', 'H -0.0131439600 0.0000000000 -0.9119085200', 'H -0.5074174000 -0.8875945200 -2.3729060500']",def2-QZVPPD,0,1.0,"['O 2s', 'O 2p', 'H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+317,HF_COrad_dim,"['C 0.0000000000 0.0000000000 0.0000000000', 'O 0.0000000000 0.0000000000 1.1205777135', 'F 1.4245048849 0.0000000000 -1.1061739594', 'H 1.2005345680 0.0000000000 -2.0273292768']",def2-QZVPPD,1,2.0,"['O 2s', 'O 2p', 'F 2s', 'F 2p', 'H 1s', 'C 2s', 'C 2p']",STO-3G,DFT
+318,12_HeNe_2p9_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.9000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+319,12_HeNe_2p8_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.8000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+320,12_HeNe_2p3_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.3000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+321,12_HeNe_2p2_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.2000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+322,12_HeNe_2p4_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.4000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+323,12_HeNe_2p5_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.5000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+324,12_HeNe_2p0_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.0000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+325,12_HeNe_2p1_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.1000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+326,12_HeNe_2p7_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.7000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+327,12_HeNe_2p6_RG10,"['He 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.6000000000']",def2-QZVPPD,0,1.0,"['Ne ', 'He 1s']",STO-3G,DFT
+328,15_NeNe_2p8_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.8000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+329,15_NeNe_2p9_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.9000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+330,15_NeNe_2p2_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.2000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+331,15_NeNe_2p3_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.3000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+332,15_NeNe_2p5_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.5000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+333,15_NeNe_2p4_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.4000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+334,15_NeNe_2p1_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.1000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+335,15_NeNe_2p0_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.0000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+336,15_NeNe_2p6_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.6000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+337,15_NeNe_2p7_RG10,"['Ne 0.0000000000 0.0000000000 0.0000000000', 'Ne 0.0000000000 0.0000000000 2.7000000000']",def2-QZVPPD,0,1.0,['Ne '],STO-3G,DFT
+338,LiO2_OER_ts,"['Li 0.94886 2.24431 0.00000', 'O -0.39446 1.34566 0.70576', 'O -0.39446 1.34566 -0.70576', 'Li -0.76279 -0.33618 0.00000', 'O 0.35393 -1.76128 0.64643', 'O 0.35393 -1.76128 -0.64643']",6-311++G**,0,1.0,"['Li 2s', 'O 2s', 'O 2p']",STO-3G,
+339,LiO2_OER_p,"['Li 0.00000 0.00000 -3.10707', 'O -0.73472 -0.00000 -1.50797', 'O 0.73472 0.00000 -1.50797', 'Li 0.00000 0.00000 0.15158', 'O 0.63192 0.00000 2.15171', 'O -0.63192 0.00000 2.15171']",6-311++G**,0,1.0,"['Li 2s', 'O 2s', 'O 2p']",STO-3G,
+340,LiO2_OER_r,"['Li -1.10784 -0.85772 0.00000', 'O -1.02344 0.94147 0.67633', 'O -1.02344 0.94147 -0.67633', 'Li 0.76434 1.17265 0.00000', 'O 0.64466 -1.50143 0.00000', 'O 1.55123 -0.51814 0.00000']",6-311++G**,0,1.0,"['Li 2s', 'O 2s', 'O 2p']",STO-3G,

From a891de9cc727b15642e458abcf7aa5be85cb7734 Mon Sep 17 00:00:00 2001
From: rroodll <139884082+rroodll@users.noreply.github.com>
Date: Mon, 4 Nov 2024 15:45:59 -0500
Subject: [PATCH 3/5] #7 added missing picture

---
 Examples/AngleGeneration/_Angle_Generation_Overview.ipynb | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb b/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb
index d9af5e4..b7a299c 100644
--- a/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb
+++ b/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb
@@ -63,7 +63,7 @@
    "source": [
     "\n",
     "<div>\n",
-    "<img src=\"attachment:fig-aef_workflow-2.png\" width=\"600\"/>\n",
+    "<img src="figures/fig-aef_workflow.png" width="500"/>\n",
     "</div>\n",
     "\n"
    ]

From 588064e43ccef68a192b7cbee8809764df07a796 Mon Sep 17 00:00:00 2001
From: rroodll <139884082+rroodll@users.noreply.github.com>
Date: Mon, 4 Nov 2024 15:47:51 -0500
Subject: [PATCH 4/5] #7 added the escapes

---
 Examples/AngleGeneration/_Angle_Generation_Overview.ipynb | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb b/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb
index b7a299c..3bd9b2b 100644
--- a/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb
+++ b/Examples/AngleGeneration/_Angle_Generation_Overview.ipynb
@@ -63,7 +63,7 @@
    "source": [
     "\n",
     "<div>\n",
-    "<img src="figures/fig-aef_workflow.png" width="500"/>\n",
+    "<img src=\"figures/fig-aef_workflow.png\" width=\"500\"/>\n",
     "</div>\n",
     "\n"
    ]

From d4783d039597bf715333e7abbfbc2007c02a47cd Mon Sep 17 00:00:00 2001
From: rroodll <139884082+rroodll@users.noreply.github.com>
Date: Mon, 4 Nov 2024 15:52:15 -0500
Subject: [PATCH 5/5] Increase for #7 and #24 hotfix

---
 src/pyLIQTR/_version.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pyLIQTR/_version.py b/src/pyLIQTR/_version.py
index 67bc602..9c73af2 100644
--- a/src/pyLIQTR/_version.py
+++ b/src/pyLIQTR/_version.py
@@ -1 +1 @@
-__version__ = "1.3.0"
+__version__ = "1.3.1"