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diff --git a/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_index/zarr.json b/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_index/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..288f8cb030b4f1c5f3f38c7a9bd29f4bcecdd2b2
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_index/zarr.json
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diff --git a/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_offsets/c/0 b/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_offsets/c/0
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diff --git a/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json b/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json
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+}
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diff --git a/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_value/zarr.json b/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_value/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..5b560a7fd08ce313ebd10fc68f16fa577575dc1e
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_000.zarr/pair_mulliken_ovlp_value/zarr.json
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+}
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diff --git a/fullC/p1/electrolytes_redox/group_000.zarr/scalar_f8/zarr.json b/fullC/p1/electrolytes_redox/group_000.zarr/scalar_f8/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_000.zarr/scalar_f8/zarr.json
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new file mode 100644
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--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_000.zarr/scalar_i/zarr.json
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diff --git a/fullC/p1/electrolytes_redox/group_000.zarr/vec/zarr.json b/fullC/p1/electrolytes_redox/group_000.zarr/vec/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_000.zarr/vec/zarr.json
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diff --git a/fullC/p1/electrolytes_redox/group_000.zarr/zarr.json b/fullC/p1/electrolytes_redox/group_000.zarr/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..76c3332e92bdcc005f40ca556acccda96aee6f01
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_000.zarr/zarr.json
@@ -0,0 +1,3367 @@
+{
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diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/atom_shell/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/atom_shell/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..7ccc4ab5a854f1c3eea00c42a31e473e7398b369
--- /dev/null
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@@ -0,0 +1,68 @@
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+  "node_type": "array",
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+}
\ No newline at end of file
diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/atom_z/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/atom_z/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..afe27ad38e483114e552e6b40e0e52bc37115bea
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_001.zarr/atom_z/zarr.json
@@ -0,0 +1,65 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/pair_loewdin_bo_value/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/pair_loewdin_bo_value/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_001.zarr/pair_loewdin_bo_value/zarr.json
@@ -0,0 +1,65 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/pair_mayer_bo_value/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/pair_mayer_bo_value/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..6982a33e3b3858f233a1ad234910b9696fc5639f
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_001.zarr/pair_mayer_bo_value/zarr.json
@@ -0,0 +1,65 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/pair_mulliken_ovlp_index/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/pair_mulliken_ovlp_index/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..a6ffa436e657b6fcade9f15e200eb073fc2c5eb3
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_001.zarr/pair_mulliken_ovlp_index/zarr.json
@@ -0,0 +1,68 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/scalar_f8/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/scalar_f8/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..3999c7d4ee3a6ddea3da8fa659846e48d5828b72
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_001.zarr/scalar_f8/zarr.json
@@ -0,0 +1,68 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/vec/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/vec/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..31b5f1e8ca6417339ee298c25669a8ef0f80f459
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_001.zarr/vec/zarr.json
@@ -0,0 +1,68 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/electrolytes_redox/group_001.zarr/zarr.json b/fullC/p1/electrolytes_redox/group_001.zarr/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..dcdd4962d872c61afcf36dd2e0902b13ec0097f9
--- /dev/null
+++ b/fullC/p1/electrolytes_redox/group_001.zarr/zarr.json
@@ -0,0 +1,2821 @@
+{
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+      "mulliken_s",
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+      "mayer_NA",
+      "mayer_ZA",
+      "mayer_QA",
+      "mayer_VA",
+      "mayer_BVA",
+      "mayer_FA",
+      "npa_q",
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+      "npa_atom_val",
+      "npa_atom_ryd",
+      "npa_spin"
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+      "mulliken_shell_q_p",
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+      "mulliken_shell_s_s",
+      "mulliken_shell_s_p",
+      "mulliken_shell_s_d",
+      "mulliken_shell_s_f",
+      "mulliken_shell_s_g",
+      "loewdin_shell_q_s",
+      "loewdin_shell_q_p",
+      "loewdin_shell_q_d",
+      "loewdin_shell_q_f",
+      "loewdin_shell_q_g",
+      "loewdin_shell_s_s",
+      "loewdin_shell_s_p",
+      "loewdin_shell_s_d",
+      "loewdin_shell_s_f",
+      "loewdin_shell_s_g",
+      "natural_config_s",
+      "natural_config_p",
+      "natural_config_d",
+      "natural_config_f",
+      "natural_config_g"
+    ],
+    "pair_names": [
+      "mayer_bo",
+      "loewdin_bo",
+      "mulliken_ovlp"
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+    "has_matrices": false,
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--- /dev/null
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--- /dev/null
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new file mode 100644
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--- /dev/null
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diff --git a/fullC/p1/ml_elytes/group_000.zarr/pair_mulliken_ovlp_index/zarr.json b/fullC/p1/ml_elytes/group_000.zarr/pair_mulliken_ovlp_index/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/ml_elytes/group_000.zarr/pair_mulliken_ovlp_index/zarr.json
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--- /dev/null
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diff --git a/fullC/p1/ml_elytes/group_000.zarr/pair_mulliken_ovlp_value/zarr.json b/fullC/p1/ml_elytes/group_000.zarr/pair_mulliken_ovlp_value/zarr.json
new file mode 100644
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--- /dev/null
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\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_000.zarr/scalar_f8/zarr.json b/fullC/p1/ml_elytes/group_000.zarr/scalar_f8/zarr.json
new file mode 100644
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+}
\ No newline at end of file
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new file mode 100644
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--- /dev/null
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+      }
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+  "zarr_format": 3,
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_000.zarr/vec/zarr.json b/fullC/p1/ml_elytes/group_000.zarr/vec/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..bcb420ac064240327b15fb62e3f222712aeaf743
--- /dev/null
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+{
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_000.zarr/zarr.json b/fullC/p1/ml_elytes/group_000.zarr/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..d34c613db3c2715e8f7951e480cb74e2f118d3bc
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_000.zarr/zarr.json
@@ -0,0 +1,3007 @@
+{
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+    "shells": [
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+      "d",
+      "f",
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+      "e_total_engrad",
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+      "virial_ratio",
+      "e_xc",
+      "e_nl",
+      "e_exchange",
+      "n_alpha_int",
+      "n_beta_int",
+      "s2",
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+      "conv_rmsdp",
+      "conv_diiserr",
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+      "dipole_debye",
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+      "lumo_b",
+      "gap_b"
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+      "mult",
+      "nelec",
+      "nbas",
+      "naux",
+      "n_lindep",
+      "scf_cycles",
+      "n_atoms"
+    ],
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+      "nbo_available",
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+      "is_uhf",
+      "has_fock"
+    ],
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+      "dipole_elec_0",
+      "dipole_elec_1",
+      "dipole_elec_2",
+      "dipole_nuc_0",
+      "dipole_nuc_1",
+      "dipole_nuc_2",
+      "dipole_total_0",
+      "dipole_total_1",
+      "dipole_total_2",
+      "rot_const_cm_0",
+      "rot_const_cm_1",
+      "rot_const_cm_2",
+      "rot_const_mhz_0",
+      "rot_const_mhz_1",
+      "rot_const_mhz_2",
+      "quad_diag_0",
+      "quad_diag_1",
+      "quad_diag_2",
+      "quad_nuc_0",
+      "quad_nuc_1",
+      "quad_nuc_2",
+      "quad_nuc_3",
+      "quad_nuc_4",
+      "quad_nuc_5",
+      "quad_elec_0",
+      "quad_elec_1",
+      "quad_elec_2",
+      "quad_elec_3",
+      "quad_elec_4",
+      "quad_elec_5",
+      "quad_total_0",
+      "quad_total_1",
+      "quad_total_2",
+      "quad_total_3",
+      "quad_total_4",
+      "quad_total_5"
+    ],
+    "atom_f8_cols": [
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+      "coords_y",
+      "coords_z",
+      "forces_x",
+      "forces_y",
+      "forces_z",
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+      "mulliken_s",
+      "loewdin_q",
+      "loewdin_s",
+      "mayer_NA",
+      "mayer_ZA",
+      "mayer_QA",
+      "mayer_VA",
+      "mayer_BVA",
+      "mayer_FA",
+      "npa_q",
+      "npa_atom_core",
+      "npa_atom_val",
+      "npa_atom_ryd",
+      "npa_spin"
+    ],
+    "atom_shell_cols": [
+      "mulliken_shell_q_s",
+      "mulliken_shell_q_p",
+      "mulliken_shell_q_d",
+      "mulliken_shell_q_f",
+      "mulliken_shell_q_g",
+      "mulliken_shell_s_s",
+      "mulliken_shell_s_p",
+      "mulliken_shell_s_d",
+      "mulliken_shell_s_f",
+      "mulliken_shell_s_g",
+      "loewdin_shell_q_s",
+      "loewdin_shell_q_p",
+      "loewdin_shell_q_d",
+      "loewdin_shell_q_f",
+      "loewdin_shell_q_g",
+      "loewdin_shell_s_s",
+      "loewdin_shell_s_p",
+      "loewdin_shell_s_d",
+      "loewdin_shell_s_f",
+      "loewdin_shell_s_g",
+      "natural_config_s",
+      "natural_config_p",
+      "natural_config_d",
+      "natural_config_f",
+      "natural_config_g"
+    ],
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+      "ml_elytes/elytes_md_eqv2_electro_2797_C4H11NO_3_group_29_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_3658_Na+_3_group_0_shell_0_-2_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_289_C2H6O2_5_group_12_shell_0_0_1_1567",
+      "ml_elytes/elytes_md_eqv2_electro_3108_C3H7NO_3_group_45_shell_0_0_1_766",
+      "ml_elytes/elytes_md_eqv2_electro_3822_C3H6O_3_group_17_shell_0_0_1_153",
+      "ml_elytes/elytes_md_eqv2_electro_3928_C3H7NO_3_group_26_shell_0_0_1_1031",
+      "ml_elytes/elytes_md_eqv2_electro_2250_C2H6O_3_group_7_shell_0_0_1_1272",
+      "ml_elytes/elytes_md_eqv2_electro_2860_C4H11NO_3_group_51_shell_0_0_1_622",
+      "ml_elytes/elytes_md_eqv2_electro_1746_C9H19NO_3_group_30_shell_0_0_1_954",
+      "ml_elytes/elytes_md_eqv2_electro_1957_C2H6O2_3_group_34_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_2870_C3H6O3_3_group_60_shell_0_0_1_1429",
+      "ml_elytes/elytes_md_eqv2_electro_1570_CHO3-1_5_group_55_shell_0_4_1_1083",
+      "ml_elytes/elytes_md_eqv2_electro_1250_Br2C2H4_3_group_51_shell_0_0_1_691",
+      "ml_elytes/elytes_md_eqv2_electro_3139_C4F3H6O2-1_3_group_0_shell_0_1_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_3081_C4H11NO_3_group_43_shell_0_0_1_1592",
+      "ml_elytes/elytes_md_eqv2_electro_3632_C14H8O2_5_group_0_shell_0_0_1_1012",
+      "ml_elytes/elytes_md_eqv2_electro_3233_C3H6O_3_group_52_shell_0_0_1_1132",
+      "ml_elytes/elytes_md_eqv2_electro_3216_C2H3O2-1_3_group_5_shell_0_1_2_1956",
+      "ml_elytes/elytes_md_eqv2_electro_241_C3FH3O3_3_group_96_shell_0_0_1_200",
+      "ml_elytes/elytes_md_eqv2_electro_3444_C4F3H5O2_3_group_1_shell_0_0_1_469",
+      "ml_elytes/elytes_md_eqv2_electro_2641_C2H4O4S_3_group_66_shell_0_0_1_1034",
+      "ml_elytes/elytes_md_eqv2_electro_1368_F6P-1_3_group_41_shell_0_5_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_3434_C4H11NO_3_group_23_shell_0_0_1_832",
+      "ml_elytes/elytes_md_eqv2_electro_373_C4F3H5O2_3_group_72_shell_0_0_1_1292",
+      "ml_elytes/elytes_md_eqv2_electro_1427_C12H14N2+2_3_group_92_shell_0_2_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_3173_C4H6O2_3_group_47_shell_0_0_1_1745",
+      "ml_elytes/elytes_md_eqv2_electro_358_H2O_3_group_45_shell_0_0_1_998",
+      "ml_elytes/elytes_md_eqv2_electro_1268_C5H5N_3_group_154_shell_0_0_1_395",
+      "ml_elytes/elytes_md_eqv2_electro_1554_C2H6O2_3_group_14_shell_0_0_1_1386",
+      "ml_elytes/elytes_md_eqv2_electro_1107_CHO3-1_3_group_27_shell_0_5_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_723_C4H11NO_3_group_36_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_1364_CH4O_3_group_25_shell_0_0_1_887",
+      "ml_elytes/elytes_md_eqv2_electro_3958_C3H8O_3_group_35_shell_0_0_1_1088",
+      "ml_elytes/elytes_md_eqv2_electro_3828_C2H4O2-2_3_group_0_shell_0_-2_1_421",
+      "ml_elytes/elytes_md_eqv2_electro_1304_Hf+4_5_group_0_shell_0_0_1_438",
+      "ml_elytes/elytes_md_eqv2_electro_1729_C6H15NO2_3_group_15_shell_0_0_1_1171",
+      "ml_elytes/elytes_md_eqv2_electro_3130_C3H7NO_3_group_4_shell_0_0_1_498",
+      "ml_elytes/elytes_md_eqv2_electro_3869_C3H7NO_5_group_12_shell_0_0_1_333",
+      "ml_elytes/elytes_md_eqv2_electro_332_C3H6O_3_group_11_shell_0_0_1_355",
+      "ml_elytes/elytes_md_eqv2_electro_619_C4H6O2_3_group_98_shell_0_0_1_91",
+      "ml_elytes/elytes_md_eqv2_electro_323_Br3CH_3_group_31_shell_0_0_1_588",
+      "ml_elytes/elytes_md_eqv2_electro_476_C4H7N_5_group_26_shell_0_0_1_1430",
+      "ml_elytes/elytes_md_eqv2_electro_2266_C4H6O3_3_group_55_shell_0_0_1_757",
+      "ml_elytes/elytes_md_eqv2_electro_2118_C6H11N2+_5_group_35_shell_0_9_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_2095_Br3CH_3_group_1_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_79_CH4N2O_3_group_112_shell_0_0_1_1050",
+      "ml_elytes/elytes_md_eqv2_electro_2224_CH4O_3_group_175_shell_0_0_1_1489",
+      "ml_elytes/elytes_md_eqv2_electro_3886_C6H5NO2_3_group_6_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_1002_H2O_3_group_16_shell_0_0_1_248",
+      "ml_elytes/elytes_md_eqv2_electro_2406_NO3-1_3_group_0_shell_0_0_6_0",
+      "ml_elytes/elytes_md_eqv2_electro_1631_C4F3H5O2_3_group_68_shell_0_0_1_803",
+      "ml_elytes/elytes_md_eqv2_electro_2148_C2H6OS_3_group_109_shell_0_0_1_1204",
+      "ml_elytes/elytes_md_eqv2_electro_2154_C4H8O_3_group_52_shell_0_0_1_1555",
+      "ml_elytes/elytes_md_eqv2_electro_98_C5H14NO+_3_group_51_shell_0_3_1_62",
+      "ml_elytes/elytes_md_eqv2_electro_2589_CF3O3S-1_3_group_8_shell_0_5_1_794",
+      "ml_elytes/elytes_md_eqv2_electro_3941_C4H5N_5_group_46_shell_0_0_1_95",
+      "ml_elytes/elytes_md_eqv2_electro_3289_Cl-1_5_group_10_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_213_BF4-1_3_group_74_shell_0_4_1_1463",
+      "ml_elytes/elytes_md_eqv2_electro_3031_C6H4O2_3_group_18_shell_0_0_1_566",
+      "ml_elytes/elytes_md_eqv2_electro_2667_Zn+2_5_group_3_shell_0_0_1_831",
+      "ml_elytes/elytes_md_eqv2_electro_133_I-1_3_group_1_shell_0_-1_1_211",
+      "ml_elytes/elytes_md_eqv2_electro_1303_Ba+2_5_group_0_shell_0_-1_1_1970",
+      "ml_elytes/elytes_md_eqv2_electro_677_Cl-1_5_group_1_shell_0_1_1_1965",
+      "ml_elytes/elytes_md_eqv2_electro_1554_C2H6O2_3_group_36_shell_0_0_1_1483",
+      "ml_elytes/elytes_md_eqv2_electro_3255_C4H10O_3_group_5_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_98_C5H14NO+_3_group_133_shell_0_3_1_1957",
+      "ml_elytes/elytes_md_eqv2_electro_2632_H2O_3_group_4_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_3078_Cl-1_5_group_1_shell_0_0_1_819",
+      "ml_elytes/elytes_md_eqv2_electro_1417_C6H15NO2_3_group_8_shell_0_0_1_237",
+      "ml_elytes/elytes_md_eqv2_electro_2033_NO3-1_5_group_0_shell_0_0_1_1095",
+      "ml_elytes/elytes_md_eqv2_electro_1361_C2Cl2H4_3_group_27_shell_0_0_1_905",
+      "ml_elytes/elytes_md_eqv2_electro_1427_C8H18N+_3_group_108_shell_0_5_1_892",
+      "ml_elytes/elytes_md_eqv2_electro_517_C2Cl2H4_3_group_42_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_98_C3H8NO+_3_group_54_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_1950_Na+_5_group_1_shell_0_0_1_1632",
+      "ml_elytes/elytes_md_eqv2_electro_2038_F2NO4S2-1_3_group_244_shell_0_7_1_233",
+      "ml_elytes/elytes_md_eqv2_electro_1547_C3H9O4P_5_group_41_shell_0_0_1_1564",
+      "ml_elytes/elytes_md_eqv2_electro_3303_F6P-1_3_group_2_shell_0_2_1_128",
+      "ml_elytes/elytes_md_eqv2_electro_2704_CCl2H2_3_group_57_shell_0_0_1_1918",
+      "ml_elytes/elytes_md_eqv2_electro_1418_C3H7NO_3_group_24_shell_0_0_1_1154",
+      "ml_elytes/elytes_md_eqv2_electro_3337_C2F6NO4S2-1_5_group_1_shell_0_1_1_1966",
+      "ml_elytes/elytes_md_eqv2_electro_143_O4S-2_3_group_0_shell_0_0_3_1355",
+      "ml_elytes/elytes_md_eqv2_electro_2386_C4H11NO_3_group_5_shell_0_0_1_1623",
+      "ml_elytes/elytes_md_eqv2_electro_402_C3H8O_3_group_105_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_2946_C3H8O_3_group_66_shell_0_0_1_524",
+      "ml_elytes/elytes_md_eqv2_electro_1724_Br3CH_3_group_20_shell_0_0_1_905",
+      "ml_elytes/elytes_md_eqv2_electro_1299_C5H5N_5_group_3_shell_0_0_1_1816",
+      "ml_elytes/elytes_md_eqv2_electro_3393_C3H7O-1_3_group_6_shell_0_2_6_6",
+      "ml_elytes/elytes_md_eqv2_electro_685_C4H7N_5_group_4_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_810_Pd+2_3_group_0_shell_0_0_3_859",
+      "ml_elytes/elytes_md_eqv2_electro_3243_C4H11NO_3_group_57_shell_0_0_1_130",
+      "ml_elytes/elytes_md_eqv2_electro_2466_CH4O_3_group_42_shell_0_0_1_798",
+      "ml_elytes/elytes_md_eqv2_electro_2526_C3H8O_3_group_43_shell_0_0_1_128",
+      "ml_elytes/elytes_md_eqv2_electro_3084_C4H11NO_3_group_17_shell_0_0_1_1474",
+      "ml_elytes/elytes_md_eqv2_electro_1232_In+3_5_group_1_shell_0_0_1_1682",
+      "ml_elytes/elytes_md_eqv2_electro_2972_C3FH3O3_3_group_37_shell_0_0_1_503",
+      "ml_elytes/elytes_md_eqv2_electro_3465_C4H8O3_3_group_18_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_2_C4H8O3_3_group_60_shell_0_0_1_1475",
+      "ml_elytes/elytes_md_eqv2_electro_3553_C3H8O3S_3_group_47_shell_0_0_1_205",
+      "ml_elytes/elytes_md_eqv2_electro_1575_C3H6O_3_group_30_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_100_C8H18N+_3_group_71_shell_0_4_1_131",
+      "ml_elytes/elytes_md_eqv2_electro_3790_C4H11NO_5_group_6_shell_0_0_1_912",
+      "ml_elytes/elytes_md_eqv2_electro_2820_C4H6O2_3_group_149_shell_0_0_1_1673",
+      "ml_elytes/elytes_md_eqv2_electro_856_CH4O_3_group_44_shell_0_0_1_877",
+      "ml_elytes/elytes_md_eqv2_electro_2545_Mg+2_3_group_0_shell_0_2_1_743",
+      "ml_elytes/elytes_md_eqv2_electro_2062_C6H11N2+_3_group_94_shell_0_9_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_617_CH3NO2_3_group_36_shell_0_0_1_1940",
+      "ml_elytes/elytes_md_eqv2_electro_2632_C2H6O2_3_group_19_shell_0_0_1_1950",
+      "ml_elytes/elytes_md_eqv2_electro_474_C3H7NO_3_group_59_shell_0_0_1_1254",
+      "ml_elytes/elytes_md_eqv2_electro_2906_C3H9O4P_3_group_13_shell_0_0_1_716",
+      "ml_elytes/elytes_md_eqv2_electro_1009_C9H20N+_3_group_8_shell_0_6_1_340",
+      "ml_elytes/elytes_md_eqv2_electro_3602_CCl3H_3_group_8_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_867_C6H15NO2_3_group_13_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_477_C4H7N_3_group_59_shell_0_0_1_64",
+      "ml_elytes/elytes_md_eqv2_electro_2096_C4H11NO_3_group_69_shell_0_0_1_892",
+      "ml_elytes/elytes_md_eqv2_electro_2272_C2H6O2_3_group_18_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_1423_C4H11NO_3_group_31_shell_0_0_1_1596",
+      "ml_elytes/elytes_md_eqv2_electro_982_H2O_3_group_4_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_1233_C3H4O3_5_group_6_shell_0_0_1_1462",
+      "ml_elytes/elytes_md_eqv2_electro_2640_CH3NO2_3_group_14_shell_0_0_1_1349",
+      "ml_elytes/elytes_md_eqv2_electro_1375_C2H6O2_3_group_26_shell_0_0_1_189",
+      "ml_elytes/elytes_md_eqv2_electro_2729_ClO4-1_3_group_3_shell_0_3_1_1765",
+      "ml_elytes/elytes_md_eqv2_electro_2829_CH4O_5_group_130_shell_0_0_1_1977",
+      "ml_elytes/elytes_md_eqv2_electro_3921_C2Cl2H4_3_group_22_shell_0_0_1_487",
+      "ml_elytes/elytes_md_eqv2_electro_1093_C2H6O_3_group_14_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_2754_C2H4O4S_3_group_58_shell_0_0_1_627",
+      "ml_elytes/elytes_md_eqv2_electro_3931_C2H6O2_3_group_10_shell_0_0_1_390",
+      "ml_elytes/elytes_md_eqv2_electro_3636_H2O_3_group_0_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_2585_H4N+_3_group_5_shell_0_0_1_941",
+      "ml_elytes/elytes_md_eqv2_electro_2210_C2H3N_3_group_26_shell_0_0_1_1858",
+      "ml_elytes/elytes_md_eqv2_electro_1989_C12H14N2+2_3_group_98_shell_0_1_1_1083",
+      "ml_elytes/elytes_md_eqv2_electro_1873_C4F3H5O2_3_group_3_shell_0_0_1_836",
+      "ml_elytes/elytes_md_eqv2_electro_910_C6FH5_3_group_54_shell_0_0_1_970",
+      "ml_elytes/elytes_md_eqv2_electro_2125_C3H6O3_3_group_212_shell_0_0_1_1875",
+      "ml_elytes/elytes_md_eqv2_electro_569_H2O_5_group_422_shell_0_0_1_776",
+      "ml_elytes/elytes_md_eqv2_electro_1086_C6H15NO2_3_group_17_shell_0_0_1_1535",
+      "ml_elytes/elytes_md_eqv2_electro_2508_C3H8O_3_group_55_shell_0_0_1_1312",
+      "ml_elytes/elytes_md_eqv2_electro_1205_CCl3H_3_group_1_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_1433_C4H11NO_3_group_3_shell_0_0_1_1449",
+      "ml_elytes/elytes_md_eqv2_electro_3211_C3H6O3_3_group_33_shell_0_0_1_901",
+      "ml_elytes/elytes_md_eqv2_electro_1660_C3H6O_3_group_18_shell_0_0_1_767",
+      "ml_elytes/elytes_md_eqv2_electro_2337_C3H7NO_3_group_20_shell_0_0_1_1604",
+      "ml_elytes/elytes_md_eqv2_electro_4090_C4H11NO_3_group_32_shell_0_0_1_810",
+      "ml_elytes/elytes_md_eqv2_electro_2322_C6H11N2+_3_group_55_shell_0_-3_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_3205_C9H19NO_3_group_1_shell_0_0_1_174",
+      "ml_elytes/elytes_md_eqv2_electro_971_C2H5O-1_3_group_2_shell_0_-1_1_1620",
+      "ml_elytes/elytes_md_eqv2_electro_2460_C2H5O-1_3_group_3_shell_0_2_1_1349",
+      "ml_elytes/elytes_md_eqv2_electro_989_CH4O_3_group_4_shell_0_0_1_189",
+      "ml_elytes/elytes_md_eqv2_electro_3874_Br2C2H4_3_group_21_shell_0_0_1_667",
+      "ml_elytes/elytes_md_eqv2_electro_2569_CH4O_5_group_12_shell_0_0_1_1683",
+      "ml_elytes/elytes_md_eqv2_electro_951_C3H6O_3_group_37_shell_0_0_1_1189",
+      "ml_elytes/elytes_md_eqv2_electro_1339_CH4N2O_3_group_96_shell_0_0_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_2913_C3FH3O3_3_group_34_shell_0_0_1_901",
+      "ml_elytes/elytes_md_eqv2_electro_4008_C2H6O2_3_group_52_shell_0_0_1_1105",
+      "ml_elytes/elytes_md_eqv2_electro_1855_C4H11NO_3_group_25_shell_0_0_1_232",
+      "ml_elytes/elytes_md_eqv2_electro_774_CO3-2_5_group_1_shell_0_1_1_1750",
+      "ml_elytes/elytes_md_eqv2_electro_1597_C9H18NO+_3_group_6_shell_0_3_1_0",
+      "ml_elytes/elytes_md_eqv2_electro_315_C9H19NO_3_group_48_shell_0_0_1_1765",
+      "ml_elytes/elytes_md_eqv2_electro_3127_C6H5NO2_3_group_6_shell_0_0_1_223",
+      "ml_elytes/elytes_md_eqv2_electro_870_H2O_5_group_15_shell_0_0_1_681",
+      "ml_elytes/elytes_md_eqv2_electro_569_CF3O3S-1_3_group_8_shell_0_2_6_1309",
+      "ml_elytes/elytes_md_eqv2_electro_1110_CH4O_3_group_16_shell_0_0_1_1993",
+      "ml_elytes/elytes_md_eqv2_electro_330_AsF6-1_3_group_40_shell_0_3_1_1026",
+      "ml_elytes/elytes_md_eqv2_electro_758_C4H6O2_3_group_50_shell_0_0_1_947",
+      "ml_elytes/elytes_md_eqv2_electro_3338_C4H10O_5_group_5_shell_0_0_1_80"
+    ],
+    "hftyp": [
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "UHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "UHF",
+      "RHF",
+      "UHF",
+      "UHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "UHF",
+      "RHF",
+      "UHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
+      "RHF",
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--- /dev/null
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--- /dev/null
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diff --git a/fullC/p1/ml_elytes/group_001.zarr/pair_mayer_bo_value/zarr.json b/fullC/p1/ml_elytes/group_001.zarr/pair_mayer_bo_value/zarr.json
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diff --git a/fullC/p1/ml_elytes/group_001.zarr/pair_mulliken_ovlp_index/zarr.json b/fullC/p1/ml_elytes/group_001.zarr/pair_mulliken_ovlp_index/zarr.json
new file mode 100644
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--- /dev/null
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diff --git a/fullC/p1/ml_elytes/group_001.zarr/pair_mulliken_ovlp_value/zarr.json b/fullC/p1/ml_elytes/group_001.zarr/pair_mulliken_ovlp_value/zarr.json
new file mode 100644
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--- /dev/null
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\ No newline at end of file
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new file mode 100644
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--- /dev/null
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_001.zarr/scalar_i/c/0/0 b/fullC/p1/ml_elytes/group_001.zarr/scalar_i/c/0/0
new file mode 100644
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new file mode 100644
index 0000000000000000000000000000000000000000..d96d4336461ed0baec34e30626aa1d185382da52
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_001.zarr/scalar_i/zarr.json
@@ -0,0 +1,68 @@
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+              "cname": "zstd",
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_001.zarr/vec/zarr.json b/fullC/p1/ml_elytes/group_001.zarr/vec/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..4fce6a3a138e5a973366a7756d22c78056e32813
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_001.zarr/vec/zarr.json
@@ -0,0 +1,68 @@
+{
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+    36
+  ],
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_001.zarr/zarr.json b/fullC/p1/ml_elytes/group_001.zarr/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..c01646fff0e5d07288925e7378482931126e6e3a
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_001.zarr/zarr.json
@@ -0,0 +1,2926 @@
+{
+  "attributes": {
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+    "shells": [
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+      "f",
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+    ],
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+      "virial_ratio",
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+      "lumo_b",
+      "gap_b"
+    ],
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+      "mult",
+      "nelec",
+      "nbas",
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+      "n_atoms"
+    ],
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+      "terminated_normally",
+      "nbo_available",
+      "npa_available",
+      "is_uhf",
+      "has_fock"
+    ],
+    "vec_cols": [
+      "dipole_elec_0",
+      "dipole_elec_1",
+      "dipole_elec_2",
+      "dipole_nuc_0",
+      "dipole_nuc_1",
+      "dipole_nuc_2",
+      "dipole_total_0",
+      "dipole_total_1",
+      "dipole_total_2",
+      "rot_const_cm_0",
+      "rot_const_cm_1",
+      "rot_const_cm_2",
+      "rot_const_mhz_0",
+      "rot_const_mhz_1",
+      "rot_const_mhz_2",
+      "quad_diag_0",
+      "quad_diag_1",
+      "quad_diag_2",
+      "quad_nuc_0",
+      "quad_nuc_1",
+      "quad_nuc_2",
+      "quad_nuc_3",
+      "quad_nuc_4",
+      "quad_nuc_5",
+      "quad_elec_0",
+      "quad_elec_1",
+      "quad_elec_2",
+      "quad_elec_3",
+      "quad_elec_4",
+      "quad_elec_5",
+      "quad_total_0",
+      "quad_total_1",
+      "quad_total_2",
+      "quad_total_3",
+      "quad_total_4",
+      "quad_total_5"
+    ],
+    "atom_f8_cols": [
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+      "coords_y",
+      "coords_z",
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+      "forces_y",
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+      "mulliken_s",
+      "loewdin_q",
+      "loewdin_s",
+      "mayer_NA",
+      "mayer_ZA",
+      "mayer_QA",
+      "mayer_VA",
+      "mayer_BVA",
+      "mayer_FA",
+      "npa_q",
+      "npa_atom_core",
+      "npa_atom_val",
+      "npa_atom_ryd",
+      "npa_spin"
+    ],
+    "atom_shell_cols": [
+      "mulliken_shell_q_s",
+      "mulliken_shell_q_p",
+      "mulliken_shell_q_d",
+      "mulliken_shell_q_f",
+      "mulliken_shell_q_g",
+      "mulliken_shell_s_s",
+      "mulliken_shell_s_p",
+      "mulliken_shell_s_d",
+      "mulliken_shell_s_f",
+      "mulliken_shell_s_g",
+      "loewdin_shell_q_s",
+      "loewdin_shell_q_p",
+      "loewdin_shell_q_d",
+      "loewdin_shell_q_f",
+      "loewdin_shell_q_g",
+      "loewdin_shell_s_s",
+      "loewdin_shell_s_p",
+      "loewdin_shell_s_d",
+      "loewdin_shell_s_f",
+      "loewdin_shell_s_g",
+      "natural_config_s",
+      "natural_config_p",
+      "natural_config_d",
+      "natural_config_f",
+      "natural_config_g"
+    ],
+    "pair_names": [
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_offsets/c/0 b/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_offsets/c/0
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Binary files /dev/null and b/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_offsets/c/0 differ
diff --git a/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_offsets/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_offsets/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_offsets/zarr.json
@@ -0,0 +1,65 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_value/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_value/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..2e5846c3b7649767196cb46c73ec7afe720aa625
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/pair_mayer_bo_value/zarr.json
@@ -0,0 +1,65 @@
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+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_index/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_index/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..7f985286365b740503aad0a6f6b013d813b757c6
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_index/zarr.json
@@ -0,0 +1,68 @@
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+    2
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+            }
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+          {
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+            "configuration": {
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+              "cname": "zstd",
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+              "shuffle": "shuffle",
+              "blocksize": 0
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+        ],
+        "index_codecs": [
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+          },
+          {
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+          }
+        ],
+        "index_location": "end"
+      }
+    }
+  ],
+  "attributes": {},
+  "zarr_format": 3,
+  "node_type": "array",
+  "storage_transformers": []
+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_offsets/c/0 b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_offsets/c/0
new file mode 100644
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Binary files /dev/null and b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_offsets/c/0 differ
diff --git a/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_offsets/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_offsets/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_offsets/zarr.json
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+            "name": "bytes",
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+  "zarr_format": 3,
+  "node_type": "array",
+  "storage_transformers": []
+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_value/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_value/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/pair_mulliken_ovlp_value/zarr.json
@@ -0,0 +1,65 @@
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+  "storage_transformers": []
+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/scalar_f8/c/0/0 b/fullC/p1/ml_elytes/group_002.zarr/scalar_f8/c/0/0
new file mode 100644
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diff --git a/fullC/p1/ml_elytes/group_002.zarr/scalar_f8/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/scalar_f8/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/scalar_f8/zarr.json
@@ -0,0 +1,68 @@
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+            "name": "bytes",
+            "configuration": {
+              "endian": "little"
+            }
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+          {
+            "name": "blosc",
+            "configuration": {
+              "typesize": 8,
+              "cname": "zstd",
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+              "shuffle": "shuffle",
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+            }
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+        ],
+        "index_codecs": [
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+      }
+    }
+  ],
+  "attributes": {},
+  "zarr_format": 3,
+  "node_type": "array",
+  "storage_transformers": []
+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/scalar_i/c/0/0 b/fullC/p1/ml_elytes/group_002.zarr/scalar_i/c/0/0
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Binary files /dev/null and b/fullC/p1/ml_elytes/group_002.zarr/scalar_i/c/0/0 differ
diff --git a/fullC/p1/ml_elytes/group_002.zarr/scalar_i/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/scalar_i/zarr.json
new file mode 100644
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--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/scalar_i/zarr.json
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+        "codecs": [
+          {
+            "name": "bytes",
+            "configuration": {
+              "endian": "little"
+            }
+          },
+          {
+            "name": "blosc",
+            "configuration": {
+              "typesize": 8,
+              "cname": "zstd",
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+        ],
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+            }
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+    }
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+  "attributes": {},
+  "zarr_format": 3,
+  "node_type": "array",
+  "storage_transformers": []
+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/vec/c/0/0 b/fullC/p1/ml_elytes/group_002.zarr/vec/c/0/0
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Binary files /dev/null and b/fullC/p1/ml_elytes/group_002.zarr/vec/c/0/0 differ
diff --git a/fullC/p1/ml_elytes/group_002.zarr/vec/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/vec/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..5dabec18a0b215c8970491e84660dd2f85b762d2
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/vec/zarr.json
@@ -0,0 +1,68 @@
+{
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+    36
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+            "configuration": {
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+            }
+          },
+          {
+            "name": "blosc",
+            "configuration": {
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+              "cname": "zstd",
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+              "shuffle": "shuffle",
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+            }
+          }
+        ],
+        "index_codecs": [
+          {
+            "name": "bytes",
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+            }
+          },
+          {
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+          }
+        ],
+        "index_location": "end"
+      }
+    }
+  ],
+  "attributes": {},
+  "zarr_format": 3,
+  "node_type": "array",
+  "storage_transformers": []
+}
\ No newline at end of file
diff --git a/fullC/p1/ml_elytes/group_002.zarr/zarr.json b/fullC/p1/ml_elytes/group_002.zarr/zarr.json
new file mode 100644
index 0000000000000000000000000000000000000000..95352db21a57e0d8ec78544cd60875ba2743ee86
--- /dev/null
+++ b/fullC/p1/ml_elytes/group_002.zarr/zarr.json
@@ -0,0 +1,1985 @@
+{
+  "attributes": {
+    "schema": "omol_elec/pass_a/2",
+    "shells": [
+      "s",
+      "p",
+      "d",
+      "f",
+      "g"
+    ],
+    "scalar_f8_cols": [
+      "e_total",
+      "e_total_engrad",
+      "e_nuc_rep",
+      "e_one_elec",
+      "e_two_elec",
+      "e_kinetic",
+      "virial_ratio",
+      "e_xc",
+      "e_nl",
+      "e_exchange",
+      "n_alpha_int",
+      "n_beta_int",
+      "s2",
+      "s2_ideal",
+      "s2_dev",
+      "conv_denergy",
+      "conv_maxdp",
+      "conv_rmsdp",
+      "conv_diiserr",
+      "smallest_ovlp_eig",
+      "grad_norm",
+      "grad_rms",
+      "grad_max",
+      "run_time_s",
+      "dipole_au",
+      "dipole_debye",
+      "quad_iso",
+      "npa_core",
+      "npa_valence",
+      "npa_rydberg",
+      "nbo_lewis",
+      "nbo_nonlewis",
+      "homo_a",
+      "lumo_a",
+      "gap_a",
+      "homo_b",
+      "lumo_b",
+      "gap_b"
+    ],
+    "scalar_i_cols": [
+      "charge",
+      "mult",
+      "nelec",
+      "nbas",
+      "naux",
+      "n_lindep",
+      "scf_cycles",
+      "n_atoms"
+    ],
+    "flag_cols": [
+      "scf_converged",
+      "terminated_normally",
+      "nbo_available",
+      "npa_available",
+      "is_uhf",
+      "has_fock"
+    ],
+    "vec_cols": [
+      "dipole_elec_0",
+      "dipole_elec_1",
+      "dipole_elec_2",
+      "dipole_nuc_0",
+      "dipole_nuc_1",
+      "dipole_nuc_2",
+      "dipole_total_0",
+      "dipole_total_1",
+      "dipole_total_2",
+      "rot_const_cm_0",
+      "rot_const_cm_1",
+      "rot_const_cm_2",
+      "rot_const_mhz_0",
+      "rot_const_mhz_1",
+      "rot_const_mhz_2",
+      "quad_diag_0",
+      "quad_diag_1",
+      "quad_diag_2",
+      "quad_nuc_0",
+      "quad_nuc_1",
+      "quad_nuc_2",
+      "quad_nuc_3",
+      "quad_nuc_4",
+      "quad_nuc_5",
+      "quad_elec_0",
+      "quad_elec_1",
+      "quad_elec_2",
+      "quad_elec_3",
+      "quad_elec_4",
+      "quad_elec_5",
+      "quad_total_0",
+      "quad_total_1",
+      "quad_total_2",
+      "quad_total_3",
+      "quad_total_4",
+      "quad_total_5"
+    ],
+    "atom_f8_cols": [
+      "coords_x",
+      "coords_y",
+      "coords_z",
+      "forces_x",
+      "forces_y",
+      "forces_z",
+      "mulliken_q",
+      "mulliken_s",
+      "loewdin_q",
+      "loewdin_s",
+      "mayer_NA",
+      "mayer_ZA",
+      "mayer_QA",
+      "mayer_VA",
+      "mayer_BVA",
+      "mayer_FA",
+      "npa_q",
+      "npa_atom_core",
+      "npa_atom_val",
+      "npa_atom_ryd",
+      "npa_spin"
+    ],
+    "atom_shell_cols": [
+      "mulliken_shell_q_s",
+      "mulliken_shell_q_p",
+      "mulliken_shell_q_d",
+      "mulliken_shell_q_f",
+      "mulliken_shell_q_g",
+      "mulliken_shell_s_s",
+      "mulliken_shell_s_p",
+      "mulliken_shell_s_d",
+      "mulliken_shell_s_f",
+      "mulliken_shell_s_g",
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